Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/238683/Gau-124775.inp" -scrdir="/scratch/webmo-1704971/238683/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 124777. 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 cis-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 1.42723 B2 1.35937 B3 1.40088 B4 1.38078 B5 1.40606 B6 1.39926 B7 1.39544 B8 1.08062 B9 1.08442 B10 1.4669 B11 1.34706 B12 1.46753 B13 1.40582 B14 1.38366 B15 1.39079 B16 1.3927 B17 1.38247 B18 1.08109 B19 1.08023 B20 1.45966 B21 1.23043 B22 1.23032 B23 1.08016 B24 1.08333 B25 1.08642 B26 1.08725 B27 1.08209 B28 1.08304 B29 1.08716 B30 1.09289 B31 1.09286 A1 118.50515 A2 115.93105 A3 120.40876 A4 121.30869 A5 117.31993 A6 119.38099 A7 121.178 A8 118.69265 A9 123.65302 A10 131.42649 A11 130.84698 A12 118.6791 A13 121.478 A14 118.78565 A15 121.39696 A16 119.11411 A17 119.08513 A18 119.82065 A19 119.29611 A20 118.23317 A21 118.21586 A22 121.24716 A23 119.29426 A24 115.64883 A25 114.96807 A26 119.82268 A27 120.85032 A28 105.78026 A29 111.1241 A30 111.12515 D1 179.47757 D2 179.58726 D3 0.12779 D4 1.63205 D5 -1.16046 D6 -178.98126 D7 -179.12064 D8 177.90883 D9 32.17686 D10 8.08045 D11 -150.78967 D12 -177.7356 D13 1.07827 D14 0.40557 D15 -0.95947 D16 178.96649 D17 178.50855 D18 179.74939 D19 -0.45221 D20 179.51308 D21 -179.17152 D22 178.49656 D23 -172.88175 D24 -173.48265 D25 -177.00133 D26 -179.21302 D27 179.77074 D28 -61.47537 D29 61.01216 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 1.427228 3 6 0 1.194575 0.000000 2.075969 4 6 0 1.131684 0.011487 3.475394 5 6 0 2.289866 0.003892 4.227140 6 6 0 3.556679 -0.012748 3.617296 7 6 0 3.596619 0.014112 2.218864 8 6 0 2.439993 0.005406 1.446556 9 1 0 2.522257 0.013294 0.369096 10 1 0 4.557696 0.032839 1.716913 11 6 0 4.818838 0.023113 4.363938 12 6 0 5.153075 -0.466499 5.573544 13 6 0 4.413697 -1.338229 6.493896 14 6 0 4.652790 -1.219556 7.874140 15 6 0 4.022641 -2.043321 8.790019 16 6 0 3.151996 -3.021964 8.322541 17 6 0 2.913043 -3.190022 6.960826 18 6 0 3.541496 -2.351470 6.059108 19 1 0 3.368843 -2.493121 5.001337 20 1 0 2.250390 -3.974014 6.624458 21 7 0 2.485456 -3.900734 9.278632 22 8 0 2.726548 -3.748220 10.475534 23 8 0 1.712417 -4.753477 8.843989 24 1 0 4.199052 -1.940157 9.850674 25 1 0 5.340389 -0.461705 8.229757 26 1 0 6.138671 -0.189426 5.937057 27 1 0 5.612440 0.561233 3.851371 28 1 0 2.212346 0.033362 5.306043 29 1 0 0.159866 0.037079 3.952781 30 1 0 -1.046181 -0.004186 -0.295653 31 1 0 0.486822 0.895697 -0.393864 32 1 0 0.494034 -0.891708 -0.393875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427228 0.000000 3 C 2.395132 1.359365 0.000000 4 C 3.655024 2.340047 1.400884 0.000000 5 C 4.807516 3.617044 2.413962 1.380784 0.000000 6 C 5.072964 4.176904 2.820530 2.429264 1.406058 7 C 4.226018 3.682738 2.406332 2.766727 2.396013 8 C 2.836568 2.440075 1.395440 2.414102 2.784633 9 H 2.549154 2.735251 2.162482 3.403348 3.865047 10 H 4.870468 4.567011 3.382393 3.851008 3.383065 11 C 6.501207 5.643226 4.286096 3.792723 2.532741 12 C 7.605011 6.630515 5.302864 4.560952 3.198755 13 C 7.965065 6.851474 5.627760 4.658830 3.383804 14 C 9.227018 8.043534 6.860420 5.767376 4.514515 15 C 9.880346 8.635247 7.566478 6.389453 5.292774 16 C 9.398513 8.161660 7.209954 6.064514 5.164435 17 C 8.192384 7.020168 6.082039 5.056791 4.249997 18 C 7.401649 6.286964 5.186796 4.250452 3.235802 19 H 6.525192 5.508086 4.415979 3.688692 2.828188 20 H 8.046148 6.918688 6.131581 5.201186 4.644614 21 N 10.367557 9.112506 8.292192 7.128517 6.387639 22 O 11.455131 10.166368 9.324633 8.104378 7.301470 23 O 10.185482 8.974199 8.286724 7.201662 6.654420 24 H 10.882648 9.609927 8.557870 7.339064 6.248877 25 H 9.821498 8.660677 7.434383 6.367188 5.054049 26 H 8.542120 7.619562 6.275984 5.583016 4.215980 27 H 6.829899 6.139294 4.794222 4.529984 3.389886 28 H 5.748885 4.465511 3.386790 2.125931 1.082086 29 H 3.956187 2.530879 2.143461 1.083045 2.147854 30 H 1.087163 2.015647 3.262759 4.354783 5.620047 31 H 1.092885 2.087019 2.720893 4.021048 5.039837 32 H 1.092863 2.087014 2.717725 4.024127 5.037944 6 7 8 9 10 6 C 0.000000 7 C 1.399261 0.000000 8 C 2.441194 1.390798 0.000000 9 H 3.409034 2.139134 1.080625 0.000000 10 H 2.148388 1.084423 2.135067 2.441312 0.000000 11 C 1.466903 2.468855 3.764350 4.607943 2.659893 12 C 2.565399 3.729265 4.961404 5.851297 3.934134 13 C 3.281189 4.557668 5.583592 6.551132 4.971934 14 C 4.558351 5.883841 6.907303 7.898403 6.284026 15 C 5.576505 6.898885 7.786431 8.797316 7.390911 16 C 5.599865 6.831569 7.546594 8.536197 7.412297 17 C 4.657094 5.763676 6.390751 7.339267 6.371055 18 C 3.381168 4.510709 5.295641 6.245574 5.056901 19 H 2.846595 3.752367 4.443182 5.334461 4.310601 20 H 5.142086 6.093173 6.533177 7.423079 6.742591 21 N 6.950876 8.148683 8.752223 9.731433 8.771931 22 O 7.853553 9.115085 9.782344 10.785676 9.714059 23 O 7.293430 8.376897 8.826003 9.757138 9.044315 24 H 6.556108 7.901052 8.803903 9.824863 8.377315 25 H 4.965680 6.276780 7.392043 8.364059 6.578322 26 H 3.475513 4.508705 5.820892 6.642419 4.512039 27 H 2.147184 2.651029 4.019515 4.687825 2.438769 28 H 2.158986 3.383380 3.866295 4.946704 4.287484 29 H 3.413704 3.849451 3.388384 4.292348 4.933562 30 H 6.041322 5.280031 3.897280 3.629868 5.954430 31 H 5.132124 4.156245 2.827480 2.346004 4.666039 32 H 5.122681 4.156073 2.824669 2.348370 4.671569 11 12 13 14 15 11 C 0.000000 12 C 1.347063 0.000000 13 C 2.560100 1.467529 0.000000 14 C 3.727374 2.471866 1.405818 0.000000 15 C 4.949169 3.756324 2.433570 1.383659 0.000000 16 C 5.265111 4.253435 2.787615 2.387912 1.390791 17 C 4.549738 3.789443 2.428811 2.782733 2.427361 18 C 3.184940 2.527068 1.405856 2.410507 2.790041 19 H 2.973246 2.760091 2.157134 3.394626 3.870903 20 H 5.261549 4.672544 3.412376 3.862677 3.399721 21 N 6.707865 5.712954 4.247270 3.722721 2.460012 22 O 7.480122 6.378655 4.950552 4.107530 2.725343 23 O 7.248207 6.396258 4.948107 4.698404 3.561599 24 H 5.860276 4.623384 3.417068 2.152170 1.080163 25 H 3.930855 2.662814 2.154128 1.083325 2.133510 26 H 2.064422 1.086421 2.146009 2.649774 4.006733 27 H 1.087246 2.057456 3.468123 4.502755 5.805292 28 H 2.771546 2.994880 2.852754 3.757752 4.441607 29 H 4.677100 5.273765 5.142355 6.094470 6.530541 30 H 7.490726 8.549384 8.814074 10.034984 10.601908 31 H 6.493415 7.696716 8.237233 9.496814 10.270519 32 H 6.494429 7.582713 7.937538 9.260821 9.905614 16 17 18 19 20 16 C 0.000000 17 C 1.392700 0.000000 18 C 2.392572 1.382468 0.000000 19 H 3.370029 2.129089 1.081090 0.000000 20 H 2.145409 1.080229 2.149239 2.465463 0.000000 21 N 1.459665 2.461741 3.725691 4.588791 2.665570 22 O 2.311673 3.563641 4.703176 5.652845 3.886964 23 O 2.311370 2.726205 4.107399 4.755936 2.413149 24 H 2.145186 3.401060 3.870081 4.950868 4.282795 25 H 3.369362 3.865994 3.393957 4.293756 4.945847 26 H 4.757525 4.522871 3.381516 3.722168 5.469403 27 H 6.235740 5.570221 4.200803 3.960458 6.289822 28 H 4.395137 3.690459 2.832168 2.795255 4.218854 29 H 6.115995 5.200240 4.645127 4.218877 5.253287 30 H 10.050122 8.858978 8.181657 7.331121 8.632199 31 H 9.921035 8.756204 7.843212 6.992734 8.722448 32 H 9.358347 8.076229 7.284156 6.319601 7.863994 21 22 23 24 25 21 N 0.000000 22 O 1.230431 0.000000 23 O 1.230315 2.168166 0.000000 24 H 2.665990 2.414085 3.887356 0.000000 25 H 4.591046 4.762023 5.653209 2.473024 0.000000 26 H 6.187561 6.701147 6.990890 4.705697 2.442921 27 H 7.690405 8.413043 8.269374 6.651786 4.504517 28 H 5.597604 6.425605 5.973342 5.338114 4.310203 29 H 7.019931 7.966345 7.020239 7.416848 6.736403 30 H 10.923483 12.011233 10.662958 11.584835 10.662092 31 H 10.979866 12.030218 10.897393 11.259364 9.988317 32 H 10.323632 11.458090 10.086418 10.944276 9.901469 26 27 28 29 30 26 H 0.000000 27 H 2.278266 0.000000 28 H 3.982945 3.735687 0.000000 29 H 6.303553 5.478649 2.458456 0.000000 30 H 9.513311 7.864779 6.480617 4.416497 0.000000 31 H 8.555785 6.663771 6.017473 4.442685 1.780319 32 H 8.510924 6.806704 6.024733 4.457323 1.780339 31 32 31 H 0.000000 32 H 1.787419 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 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 -5.848252 -1.834994 -0.182430 2 8 0 -4.575911 -1.835107 0.464199 3 6 0 -3.751704 -0.770880 0.274521 4 6 0 -2.521730 -0.821805 0.943137 5 6 0 -1.610121 0.206541 0.808828 6 6 0 -1.886328 1.327669 0.006468 7 6 0 -3.135619 1.375562 -0.621950 8 6 0 -4.058658 0.341200 -0.510534 9 1 0 -5.005441 0.418159 -1.025732 10 1 0 -3.392844 2.240355 -1.223566 11 6 0 -0.975408 2.468386 -0.137732 12 6 0 0.369336 2.543715 -0.113887 13 6 0 1.389473 1.489016 -0.089961 14 6 0 2.621241 1.755817 0.532846 15 6 0 3.640513 0.820216 0.548623 16 6 0 3.439566 -0.399876 -0.088006 17 6 0 2.244277 -0.688981 -0.741699 18 6 0 1.231313 0.251823 -0.738628 19 1 0 0.309971 0.033755 -1.260481 20 1 0 2.124457 -1.635378 -1.248524 21 7 0 4.509396 -1.392881 -0.082966 22 8 0 5.564471 -1.108917 0.482844 23 8 0 4.306994 -2.468839 -0.644235 24 1 0 4.580733 1.024153 1.039692 25 1 0 2.773907 2.712565 1.017531 26 1 0 0.784426 3.547612 -0.128124 27 1 0 -1.486203 3.419854 -0.263828 28 1 0 -0.676154 0.150774 1.352432 29 1 0 -2.306501 -1.676039 1.573174 30 1 0 -6.325457 -2.768942 0.103821 31 1 0 -6.460692 -0.994461 0.153456 32 1 0 -5.737791 -1.799782 -1.269126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7637374 0.1567227 0.1353401 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 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 1273.9710350128 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.75D-07 NBFU= 590 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18990768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2354. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2173 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2374 2352. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -859.993499761 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 590 NBasis= 591 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 590 NOA= 67 NOB= 67 NVA= 523 NVB= 523 **** Warning!!: The largest alpha MO coefficient is 0.16575321D+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= 1.17D-12 3.33D-08 XBig12= 9.85D+02 6.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.17D-12 3.33D-08 XBig12= 2.90D+00 7.22D-01. 3 vectors produced by pass 2 Test12= 1.17D-12 3.33D-08 XBig12= 1.74D-02 5.18D-02. 3 vectors produced by pass 3 Test12= 1.17D-12 3.33D-08 XBig12= 6.65D-05 3.06D-03. 3 vectors produced by pass 4 Test12= 1.17D-12 3.33D-08 XBig12= 4.84D-07 2.56D-04. 3 vectors produced by pass 5 Test12= 1.17D-12 3.33D-08 XBig12= 1.69D-09 1.11D-05. 3 vectors produced by pass 6 Test12= 1.17D-12 3.33D-08 XBig12= 5.69D-12 4.25D-07. 1 vectors produced by pass 7 Test12= 1.17D-12 3.33D-08 XBig12= 1.93D-14 3.34D-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 = 126.4604 Anisotropy = 75.6749 XX= 163.5479 YX= 0.8678 ZX= 29.0978 XY= 4.4190 YY= 99.0974 ZY= 5.8476 XZ= 26.9409 YZ= 4.0277 ZZ= 116.7357 Eigenvalues: 97.1185 105.3523 176.9103 2 O Isotropic = 212.8912 Anisotropy = 88.9525 XX= 160.2759 YX= 0.9892 ZX= -57.2404 XY= 32.3331 YY= 252.8335 ZY= 27.9866 XZ= -79.7607 YZ= 10.2257 ZZ= 225.5643 Eigenvalues: 112.8157 253.6651 272.1929 3 C Isotropic = 15.0372 Anisotropy = 142.8106 XX= -12.1284 YX= -50.5445 ZX= -33.8320 XY= -56.1031 YY= -11.0049 ZY= 41.1074 XZ= -33.5218 YZ= 42.8237 ZZ= 68.2451 Eigenvalues: -65.1853 0.0527 110.2443 4 C Isotropic = 61.5528 Anisotropy = 147.5270 XX= 67.3729 YX= -7.9134 ZX= -44.5308 XY= -6.7946 YY= 28.9119 ZY= 74.6985 XZ= -49.0231 YZ= 75.9093 ZZ= 88.3735 Eigenvalues: -27.2136 51.9678 159.9041 5 C Isotropic = 48.6894 Anisotropy = 180.0396 XX= -5.1917 YX= -23.2136 ZX= -79.8970 XY= -18.9234 YY= 59.0636 ZY= 54.9421 XZ= -85.2013 YZ= 51.5262 ZZ= 92.1963 Eigenvalues: -53.0274 30.3798 168.7158 6 C Isotropic = 49.2252 Anisotropy = 175.7306 XX= 16.8470 YX= -53.5760 ZX= -39.8723 XY= -56.9762 YY= 14.2512 ZY= 58.0900 XZ= -45.0969 YZ= 51.4816 ZZ= 116.5775 Eigenvalues: -40.5295 21.8263 166.3789 7 C Isotropic = 44.8375 Anisotropy = 172.9151 XX= 43.6425 YX= -8.2578 ZX= -54.9435 XY= -2.6975 YY= 1.8286 ZY= 86.2618 XZ= -41.6906 YZ= 88.7933 ZZ= 89.0413 Eigenvalues: -57.0915 31.4897 160.1142 8 C Isotropic = 69.6243 Anisotropy = 159.7720 XX= 18.6385 YX= -8.0202 ZX= -74.7332 XY= -22.5366 YY= 77.7357 ZY= 44.0053 XZ= -66.0402 YZ= 54.0414 ZZ= 112.4987 Eigenvalues: -20.1537 52.8877 176.1390 9 H Isotropic = 24.8387 Anisotropy = 7.5187 XX= 24.1342 YX= 2.5858 ZX= 0.0748 XY= 1.9053 YY= 28.0273 ZY= -2.9574 XZ= 0.1020 YZ= -2.4260 ZZ= 22.3545 Eigenvalues: 20.9653 23.6995 29.8511 10 H Isotropic = 24.3130 Anisotropy = 6.9961 XX= 27.6108 YX= 2.1425 ZX= 1.8199 XY= 2.5595 YY= 23.9686 ZY= 0.0329 XZ= 0.9895 YZ= 0.0100 ZZ= 21.3596 Eigenvalues: 20.9593 23.0025 28.9771 11 C Isotropic = 39.9636 Anisotropy = 146.2294 XX= 35.8312 YX= 34.1126 ZX= 5.1796 XY= 22.1781 YY= -50.9032 ZY= 23.6931 XZ= 1.2705 YZ= 16.0201 ZZ= 134.9630 Eigenvalues: -60.9190 43.3601 137.4499 12 C Isotropic = 51.9935 Anisotropy = 126.4203 XX= 60.7379 YX= -22.2619 ZX= 7.4859 XY= -9.2678 YY= -40.3447 ZY= 5.2080 XZ= 0.7654 YZ= 14.3933 ZZ= 135.5873 Eigenvalues: -43.3406 63.0474 136.2737 13 C Isotropic = 28.8080 Anisotropy = 203.8003 XX= -18.4919 YX= 51.8194 ZX= -51.2791 XY= 55.8447 YY= -11.6484 ZY= -55.2592 XZ= -60.2978 YZ= -53.2941 ZZ= 116.5642 Eigenvalues: -69.1074 -9.1435 164.6749 14 C Isotropic = 47.6953 Anisotropy = 168.5496 XX= 44.8468 YX= 6.1189 ZX= -46.7742 XY= 8.1653 YY= -9.8480 ZY= -72.1354 XZ= -36.4039 YZ= -80.9979 ZZ= 108.0871 Eigenvalues: -49.1905 32.2147 160.0617 15 C Isotropic = 52.3219 Anisotropy = 183.0141 XX= -2.6103 YX= -3.5186 ZX= -77.3952 XY= 14.8914 YY= 43.1410 ZY= -52.7037 XZ= -68.1672 YZ= -63.6620 ZZ= 116.4349 Eigenvalues: -42.6844 25.3188 174.3313 16 C Isotropic = 31.1764 Anisotropy = 110.3748 XX= 3.7300 YX= 43.1494 ZX= -23.9660 XY= 43.4622 YY= 9.4558 ZY= -25.0675 XZ= -26.0401 YZ= -28.3005 ZZ= 80.3433 Eigenvalues: -36.8074 25.5770 104.7596 17 C Isotropic = 54.0554 Anisotropy = 181.4245 XX= 46.2948 YX= 20.0892 ZX= -46.9815 XY= 0.8886 YY= 3.1713 ZY= -81.4954 XZ= -60.4528 YZ= -74.9123 ZZ= 112.7001 Eigenvalues: -40.8300 27.9912 175.0051 18 C Isotropic = 50.4202 Anisotropy = 180.1877 XX= -3.1177 YX= 12.1958 ZX= -71.4778 XY= 5.4295 YY= 44.1844 ZY= -56.6156 XZ= -85.9424 YZ= -46.8809 ZZ= 110.1939 Eigenvalues: -46.6197 27.3349 170.5453 19 H Isotropic = 23.9144 Anisotropy = 9.4749 XX= 26.3704 YX= -3.0088 ZX= -1.7213 XY= -4.0997 YY= 25.1909 ZY= 1.7420 XZ= -3.4809 YZ= 1.1284 ZZ= 20.1818 Eigenvalues: 19.2296 22.2825 30.2310 20 H Isotropic = 23.4836 Anisotropy = 6.7453 XX= 26.5542 YX= -2.1872 ZX= 1.4377 XY= -2.9740 YY= 23.1834 ZY= 0.5044 XZ= 0.4690 YZ= 1.1034 ZZ= 20.7133 Eigenvalues: 19.9526 22.5178 27.9805 21 N Isotropic = -147.2510 Anisotropy = 288.6627 XX= -213.8578 YX= 70.0116 ZX= -77.1273 XY= 69.6277 YY= -205.1182 ZY= -81.8243 XZ= -76.9788 YZ= -80.8790 ZZ= -22.7769 Eigenvalues: -279.4456 -207.4982 45.1908 22 O Isotropic = -286.6354 Anisotropy = 684.1201 XX= -450.5097 YX= -55.3899 ZX= -283.2379 XY= 105.5216 YY= -376.8234 ZY= -197.4548 XZ= -206.8089 YZ= -261.6830 ZZ= -32.5731 Eigenvalues: -599.1031 -430.2477 169.4447 23 O Isotropic = -288.1857 Anisotropy = 685.4970 XX= -377.5569 YX= 109.7560 ZX= -178.5957 XY= -49.9612 YY= -453.3076 ZY= -296.7994 XZ= -249.2880 YZ= -222.6350 ZZ= -33.6925 Eigenvalues: -603.2424 -430.1270 168.8123 24 H Isotropic = 23.2576 Anisotropy = 5.6076 XX= 24.0050 YX= -2.4535 ZX= 0.5833 XY= -1.9153 YY= 25.2558 ZY= 1.5658 XZ= 0.4508 YZ= 1.1147 ZZ= 20.5120 Eigenvalues: 19.8398 22.9370 26.9960 25 H Isotropic = 24.3218 Anisotropy = 6.9252 XX= 27.9188 YX= -1.2611 ZX= 2.1799 XY= -1.8261 YY= 23.4974 ZY= -0.0096 XZ= 1.9119 YZ= -0.1834 ZZ= 21.5492 Eigenvalues: 20.8978 23.1290 28.9386 26 H Isotropic = 25.2392 Anisotropy = 6.2098 XX= 28.8583 YX= -0.8808 ZX= 1.5465 XY= -1.0175 YY= 24.6230 ZY= 0.2878 XZ= 1.3604 YZ= -1.1003 ZZ= 22.2362 Eigenvalues: 21.9153 24.4233 29.3790 27 H Isotropic = 24.8450 Anisotropy = 6.8688 XX= 28.3015 YX= 2.3281 ZX= 1.2478 XY= 2.0831 YY= 24.3623 ZY= -0.3926 XZ= 0.8033 YZ= 0.7562 ZZ= 21.8713 Eigenvalues: 21.6986 23.4123 29.4243 28 H Isotropic = 24.1654 Anisotropy = 9.0058 XX= 25.7941 YX= 2.9679 ZX= -1.9383 XY= 3.7604 YY= 25.2710 ZY= -2.1529 XZ= -3.3753 YZ= -1.8777 ZZ= 21.4310 Eigenvalues: 20.1248 22.2021 30.1692 29 H Isotropic = 24.9178 Anisotropy = 6.7532 XX= 28.0959 YX= 2.2941 ZX= 1.7545 XY= 2.8143 YY= 24.0309 ZY= -0.3641 XZ= 0.6397 YZ= -1.0061 ZZ= 22.6267 Eigenvalues: 21.5299 23.8036 29.4200 30 H Isotropic = 27.8699 Anisotropy = 7.9965 XX= 30.5809 YX= 4.4351 ZX= 0.9462 XY= 2.6766 YY= 28.2253 ZY= -1.1772 XZ= 1.7522 YZ= -0.3362 ZZ= 24.8036 Eigenvalues: 23.7344 26.6744 33.2009 31 H Isotropic = 28.1162 Anisotropy = 8.1280 XX= 33.0366 YX= -2.7755 ZX= 0.0705 XY= -1.0002 YY= 26.3701 ZY= 0.2315 XZ= -0.4677 YZ= -1.1064 ZZ= 24.9420 Eigenvalues: 24.7427 26.0711 33.5349 32 H Isotropic = 28.0933 Anisotropy = 7.8093 XX= 27.6878 YX= 0.4088 ZX= 4.5721 XY= 2.0038 YY= 26.1779 ZY= 1.1827 XZ= 2.8253 YZ= 0.7315 ZZ= 30.4142 Eigenvalues: 24.9128 26.0677 33.2995 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16749 -19.16650 -19.16641 -14.56100 -10.24676 Alpha occ. eigenvalues -- -10.24052 -10.22730 -10.21350 -10.20422 -10.20342 Alpha occ. eigenvalues -- -10.19654 -10.19574 -10.19428 -10.19036 -10.18878 Alpha occ. eigenvalues -- -10.18746 -10.18580 -10.18256 -10.18015 -1.23999 Alpha occ. eigenvalues -- -1.08051 -1.06541 -0.90065 -0.87417 -0.83516 Alpha occ. eigenvalues -- -0.79861 -0.77847 -0.76725 -0.75636 -0.72115 Alpha occ. eigenvalues -- -0.69522 -0.64123 -0.62755 -0.62543 -0.60291 Alpha occ. eigenvalues -- -0.57658 -0.56838 -0.54624 -0.54605 -0.53182 Alpha occ. eigenvalues -- -0.51178 -0.50660 -0.48792 -0.47939 -0.46971 Alpha occ. eigenvalues -- -0.46236 -0.45326 -0.44820 -0.44241 -0.43528 Alpha occ. eigenvalues -- -0.42304 -0.40241 -0.39958 -0.39403 -0.37449 Alpha occ. eigenvalues -- -0.37029 -0.36063 -0.34682 -0.34050 -0.32936 Alpha occ. eigenvalues -- -0.32861 -0.31588 -0.30820 -0.28457 -0.27308 Alpha occ. eigenvalues -- -0.26694 -0.22155 Alpha virt. eigenvalues -- -0.11055 -0.05381 -0.03878 -0.02284 -0.00501 Alpha virt. eigenvalues -- -0.00315 0.00751 0.01180 0.02184 0.02379 Alpha virt. eigenvalues -- 0.02684 0.03095 0.03700 0.04082 0.04522 Alpha virt. eigenvalues -- 0.04949 0.04989 0.05377 0.06343 0.06748 Alpha virt. eigenvalues -- 0.07118 0.08012 0.08131 0.08813 0.09009 Alpha virt. eigenvalues -- 0.09790 0.10051 0.10589 0.11035 0.11134 Alpha virt. eigenvalues -- 0.11763 0.12392 0.12909 0.13155 0.13297 Alpha virt. eigenvalues -- 0.13684 0.13774 0.14018 0.14515 0.14581 Alpha virt. eigenvalues -- 0.15109 0.15413 0.15630 0.16308 0.16518 Alpha virt. eigenvalues -- 0.16653 0.17092 0.17483 0.18003 0.18301 Alpha virt. eigenvalues -- 0.18518 0.18958 0.19398 0.19472 0.19865 Alpha virt. eigenvalues -- 0.20109 0.20393 0.20706 0.20787 0.20992 Alpha virt. eigenvalues -- 0.21189 0.21645 0.21771 0.22063 0.22410 Alpha virt. eigenvalues -- 0.22933 0.23347 0.23510 0.23740 0.24073 Alpha virt. eigenvalues -- 0.24550 0.24661 0.25140 0.25815 0.26088 Alpha virt. eigenvalues -- 0.26229 0.26772 0.27008 0.27259 0.27702 Alpha virt. eigenvalues -- 0.28100 0.28198 0.28607 0.28810 0.29004 Alpha virt. eigenvalues -- 0.29508 0.29886 0.30386 0.30703 0.30859 Alpha virt. eigenvalues -- 0.30924 0.31964 0.32073 0.32537 0.32659 Alpha virt. eigenvalues -- 0.33346 0.33819 0.34338 0.34561 0.35429 Alpha virt. eigenvalues -- 0.35959 0.36688 0.37544 0.38730 0.39026 Alpha virt. eigenvalues -- 0.39673 0.40707 0.41516 0.42670 0.43055 Alpha virt. eigenvalues -- 0.43406 0.45033 0.45097 0.46633 0.48286 Alpha virt. eigenvalues -- 0.48524 0.49200 0.50386 0.50414 0.51050 Alpha virt. eigenvalues -- 0.51860 0.51951 0.52409 0.52621 0.53852 Alpha virt. eigenvalues -- 0.53945 0.54159 0.54590 0.55416 0.55788 Alpha virt. eigenvalues -- 0.56616 0.57175 0.57323 0.58388 0.59161 Alpha virt. eigenvalues -- 0.59615 0.59916 0.60833 0.61398 0.61774 Alpha virt. eigenvalues -- 0.62100 0.62422 0.62908 0.63554 0.64005 Alpha virt. eigenvalues -- 0.64421 0.64853 0.66047 0.66139 0.66440 Alpha virt. eigenvalues -- 0.67148 0.67290 0.67743 0.68300 0.68671 Alpha virt. eigenvalues -- 0.69214 0.69620 0.70066 0.70459 0.71126 Alpha virt. eigenvalues -- 0.71518 0.72214 0.72957 0.74170 0.75225 Alpha virt. eigenvalues -- 0.75265 0.76165 0.77197 0.77946 0.78364 Alpha virt. eigenvalues -- 0.78677 0.79591 0.79941 0.80340 0.80776 Alpha virt. eigenvalues -- 0.81405 0.81911 0.82322 0.82655 0.82852 Alpha virt. eigenvalues -- 0.83403 0.84349 0.84913 0.84979 0.85520 Alpha virt. eigenvalues -- 0.85715 0.86030 0.86712 0.88012 0.88175 Alpha virt. eigenvalues -- 0.88948 0.89717 0.90372 0.91698 0.91950 Alpha virt. eigenvalues -- 0.92642 0.94871 0.95177 0.95392 0.97634 Alpha virt. eigenvalues -- 0.99059 1.00879 1.01927 1.02583 1.02931 Alpha virt. eigenvalues -- 1.04067 1.04431 1.05467 1.06407 1.07422 Alpha virt. eigenvalues -- 1.07927 1.09388 1.10788 1.11270 1.11998 Alpha virt. eigenvalues -- 1.12556 1.13003 1.13548 1.14786 1.15433 Alpha virt. eigenvalues -- 1.16136 1.16745 1.16969 1.17207 1.18322 Alpha virt. eigenvalues -- 1.19666 1.20841 1.21307 1.22622 1.23621 Alpha virt. eigenvalues -- 1.24020 1.24650 1.25445 1.27662 1.27931 Alpha virt. eigenvalues -- 1.28533 1.29121 1.30026 1.30859 1.31365 Alpha virt. eigenvalues -- 1.32574 1.32933 1.33571 1.34910 1.35440 Alpha virt. eigenvalues -- 1.35838 1.36107 1.36974 1.37971 1.39557 Alpha virt. eigenvalues -- 1.40315 1.41386 1.42231 1.43341 1.44604 Alpha virt. eigenvalues -- 1.48040 1.49422 1.50625 1.51293 1.51607 Alpha virt. eigenvalues -- 1.52006 1.52623 1.53981 1.55743 1.57709 Alpha virt. eigenvalues -- 1.59797 1.60004 1.61176 1.62692 1.63860 Alpha virt. eigenvalues -- 1.64223 1.65344 1.66806 1.67562 1.67813 Alpha virt. eigenvalues -- 1.69832 1.72259 1.73232 1.73877 1.75470 Alpha virt. eigenvalues -- 1.75810 1.76578 1.77611 1.79584 1.80064 Alpha virt. eigenvalues -- 1.80885 1.82010 1.83487 1.84223 1.84916 Alpha virt. eigenvalues -- 1.85371 1.88071 1.88606 1.89322 1.90584 Alpha virt. eigenvalues -- 1.92980 1.94318 1.96801 1.97626 2.00136 Alpha virt. eigenvalues -- 2.02469 2.04763 2.05205 2.09159 2.14816 Alpha virt. eigenvalues -- 2.16569 2.17243 2.19335 2.20385 2.22545 Alpha virt. eigenvalues -- 2.24045 2.24757 2.26405 2.28022 2.31845 Alpha virt. eigenvalues -- 2.32813 2.36007 2.37144 2.38966 2.39182 Alpha virt. eigenvalues -- 2.40263 2.45084 2.49325 2.52066 2.52510 Alpha virt. eigenvalues -- 2.54448 2.57173 2.58855 2.59693 2.61868 Alpha virt. eigenvalues -- 2.63355 2.63520 2.65275 2.65811 2.67645 Alpha virt. eigenvalues -- 2.68004 2.70884 2.72019 2.72638 2.75959 Alpha virt. eigenvalues -- 2.76889 2.77850 2.78718 2.78961 2.80935 Alpha virt. eigenvalues -- 2.81428 2.82536 2.83108 2.83851 2.84295 Alpha virt. eigenvalues -- 2.85215 2.86523 2.87185 2.88387 2.89822 Alpha virt. eigenvalues -- 2.92503 2.94313 2.96317 2.97969 3.00053 Alpha virt. eigenvalues -- 3.03199 3.04289 3.04756 3.07039 3.07183 Alpha virt. eigenvalues -- 3.09573 3.09925 3.10249 3.11074 3.11824 Alpha virt. eigenvalues -- 3.13503 3.13866 3.16493 3.18055 3.18309 Alpha virt. eigenvalues -- 3.18775 3.21261 3.22858 3.24101 3.25938 Alpha virt. eigenvalues -- 3.26052 3.26881 3.28834 3.29850 3.30638 Alpha virt. eigenvalues -- 3.32889 3.33829 3.34732 3.35194 3.36166 Alpha virt. eigenvalues -- 3.36536 3.37250 3.39066 3.41185 3.42483 Alpha virt. eigenvalues -- 3.43597 3.44813 3.45753 3.45797 3.46019 Alpha virt. eigenvalues -- 3.47483 3.48119 3.50206 3.50985 3.51596 Alpha virt. eigenvalues -- 3.53873 3.54273 3.56714 3.56865 3.57542 Alpha virt. eigenvalues -- 3.58040 3.58452 3.59197 3.60389 3.60869 Alpha virt. eigenvalues -- 3.61868 3.62156 3.62823 3.63563 3.63874 Alpha virt. eigenvalues -- 3.65587 3.66407 3.67607 3.68886 3.70177 Alpha virt. eigenvalues -- 3.70723 3.72408 3.73083 3.75588 3.77041 Alpha virt. eigenvalues -- 3.78309 3.78594 3.80336 3.80558 3.80861 Alpha virt. eigenvalues -- 3.82492 3.84888 3.85226 3.86093 3.86955 Alpha virt. eigenvalues -- 3.88641 3.92033 3.93240 3.94294 3.95302 Alpha virt. eigenvalues -- 3.96297 3.97536 3.99982 4.00913 4.04288 Alpha virt. eigenvalues -- 4.05336 4.10035 4.10799 4.12061 4.13975 Alpha virt. eigenvalues -- 4.16504 4.17037 4.17687 4.23506 4.27314 Alpha virt. eigenvalues -- 4.32522 4.41637 4.46902 4.54167 4.55811 Alpha virt. eigenvalues -- 4.62423 4.65212 4.66743 4.75712 4.79859 Alpha virt. eigenvalues -- 4.81259 4.81696 4.83287 4.85063 5.00848 Alpha virt. eigenvalues -- 5.01712 5.03351 5.03976 5.04841 5.10611 Alpha virt. eigenvalues -- 5.12998 5.26065 5.28814 5.49076 5.49366 Alpha virt. eigenvalues -- 5.51472 5.89510 5.99139 6.32504 6.71834 Alpha virt. eigenvalues -- 6.73620 6.80759 6.83761 6.91438 6.95183 Alpha virt. eigenvalues -- 6.97527 7.02788 7.04258 7.07438 7.16068 Alpha virt. eigenvalues -- 7.25508 7.28893 7.43945 7.51061 23.67554 Alpha virt. eigenvalues -- 23.73055 23.87729 23.98987 24.00585 24.02905 Alpha virt. eigenvalues -- 24.04300 24.06547 24.07803 24.10555 24.13418 Alpha virt. eigenvalues -- 24.14669 24.16251 24.17777 24.25684 35.55362 Alpha virt. eigenvalues -- 49.93995 50.04193 50.05615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882287 0.203704 -0.050023 0.120217 0.048628 -0.014895 2 O 0.203704 8.432963 0.509973 -0.684581 0.076871 -0.063657 3 C -0.050023 0.509973 6.960384 -1.378983 1.184587 -0.963852 4 C 0.120217 -0.684581 -1.378983 10.119963 -2.053257 0.533244 5 C 0.048628 0.076871 1.184587 -2.053257 9.040582 -0.950267 6 C -0.014895 -0.063657 -0.963852 0.533244 -0.950267 7.370508 7 C -0.036729 0.072754 0.440613 -1.602051 0.268087 0.766899 8 C -0.205893 0.038718 -0.086744 -0.433600 -0.641008 -0.085759 9 H -0.003670 -0.006865 -0.145631 0.010764 -0.017014 0.040264 10 H 0.000539 -0.000464 0.009921 -0.015741 0.025634 -0.067514 11 C -0.005811 -0.008458 -0.405884 0.631457 0.229536 0.187547 12 C -0.000613 -0.001315 -0.135588 0.251047 -0.768221 -0.521515 13 C -0.000564 -0.000124 -0.093966 0.163679 0.159201 -0.704803 14 C -0.000197 -0.000010 -0.028251 0.164578 -0.014851 -0.353193 15 C -0.000004 0.000015 -0.006371 -0.020020 -0.053328 -0.004546 16 C 0.000104 0.000172 -0.009857 0.072648 -0.015727 -0.131676 17 C 0.000590 0.001606 0.040559 -0.238971 0.130670 0.210667 18 C 0.000057 -0.001929 -0.046010 0.268742 -0.487168 -0.050846 19 H 0.000041 0.000025 0.002324 -0.014285 -0.011978 0.028473 20 H -0.000001 0.000000 -0.000184 0.001108 -0.000103 -0.002122 21 N 0.000000 -0.000000 0.000474 -0.000779 -0.000672 0.001035 22 O -0.000000 -0.000000 0.000022 -0.000156 -0.000126 0.000508 23 O -0.000000 -0.000000 -0.000169 -0.000779 0.000064 0.001211 24 H 0.000000 -0.000000 0.000009 0.000002 0.000110 0.000239 25 H -0.000000 0.000000 0.000020 -0.000225 -0.001851 0.003702 26 H -0.000002 0.000000 -0.000591 0.001464 -0.002828 0.017777 27 H 0.000010 -0.000006 -0.000096 -0.001335 -0.005284 -0.107104 28 H 0.000088 -0.000807 0.032802 -0.122217 0.515631 -0.072325 29 H -0.001881 0.007968 -0.096080 0.502772 -0.117651 0.031310 30 H 0.407085 -0.047120 0.020095 -0.000607 0.002236 -0.001296 31 H 0.413636 -0.030969 -0.045742 0.013594 -0.006369 0.002882 32 H 0.414595 -0.032290 -0.043390 0.000749 -0.002146 0.002027 7 8 9 10 11 12 1 C -0.036729 -0.205893 -0.003670 0.000539 -0.005811 -0.000613 2 O 0.072754 0.038718 -0.006865 -0.000464 -0.008458 -0.001315 3 C 0.440613 -0.086744 -0.145631 0.009921 -0.405884 -0.135588 4 C -1.602051 -0.433600 0.010764 -0.015741 0.631457 0.251047 5 C 0.268087 -0.641008 -0.017014 0.025634 0.229536 -0.768221 6 C 0.766899 -0.085759 0.040264 -0.067514 0.187547 -0.521515 7 C 8.205735 -0.370870 0.017810 0.433208 -0.998469 -0.098768 8 C -0.370870 7.057875 0.437560 -0.030890 0.346894 -0.208585 9 H 0.017810 0.437560 0.556603 -0.006322 0.009616 0.001416 10 H 0.433208 -0.030890 -0.006322 0.563640 -0.009854 -0.007426 11 C -0.998469 0.346894 0.009616 -0.009854 9.393257 -2.013965 12 C -0.098768 -0.208585 0.001416 -0.007426 -2.013965 11.808813 13 C -0.592505 0.129466 -0.000073 0.000106 -0.627214 -1.851422 14 C -0.070700 -0.034528 -0.000003 0.000045 0.060964 0.196309 15 C 0.011553 0.014485 -0.000006 -0.000043 -0.169345 -0.249797 16 C -0.077202 0.014990 0.000009 0.000029 -0.038154 -0.837886 17 C 0.088841 0.034159 0.000040 0.000240 0.090081 0.438501 18 C -0.211255 0.016288 0.000263 -0.001248 -0.744860 0.089379 19 H 0.008397 -0.001634 -0.000003 0.000019 0.018776 -0.030659 20 H -0.000286 0.000060 -0.000000 -0.000000 -0.000248 -0.001458 21 N 0.000547 -0.000031 -0.000000 0.000000 -0.001893 -0.009844 22 O 0.000056 -0.000017 0.000000 -0.000000 -0.000422 0.010619 23 O 0.000262 -0.000082 0.000000 -0.000000 -0.000486 0.013214 24 H 0.000027 -0.000004 0.000000 -0.000000 0.001231 0.004717 25 H 0.000465 -0.000099 -0.000000 0.000000 -0.008309 0.031257 26 H -0.001003 -0.000475 -0.000001 -0.000075 0.028708 0.389596 27 H -0.006114 0.018857 -0.000023 0.004908 0.404397 -0.007752 28 H 0.020042 -0.010217 0.000107 -0.000479 -0.037495 0.010283 29 H -0.010580 0.031084 -0.000347 0.000094 0.005879 -0.001088 30 H 0.000177 -0.009084 0.000268 -0.000002 -0.000126 -0.000002 31 H 0.016468 0.012738 -0.001466 0.000052 0.000189 0.000053 32 H 0.007582 0.028452 -0.001395 0.000038 -0.000019 -0.000074 13 14 15 16 17 18 1 C -0.000564 -0.000197 -0.000004 0.000104 0.000590 0.000057 2 O -0.000124 -0.000010 0.000015 0.000172 0.001606 -0.001929 3 C -0.093966 -0.028251 -0.006371 -0.009857 0.040559 -0.046010 4 C 0.163679 0.164578 -0.020020 0.072648 -0.238971 0.268742 5 C 0.159201 -0.014851 -0.053328 -0.015727 0.130670 -0.487168 6 C -0.704803 -0.353193 -0.004546 -0.131676 0.210667 -0.050846 7 C -0.592505 -0.070700 0.011553 -0.077202 0.088841 -0.211255 8 C 0.129466 -0.034528 0.014485 0.014990 0.034159 0.016288 9 H -0.000073 -0.000003 -0.000006 0.000009 0.000040 0.000263 10 H 0.000106 0.000045 -0.000043 0.000029 0.000240 -0.001248 11 C -0.627214 0.060964 -0.169345 -0.038154 0.090081 -0.744860 12 C -1.851422 0.196309 -0.249797 -0.837886 0.438501 0.089379 13 C 10.449091 -0.859740 0.686632 -1.717096 -0.025715 -0.291114 14 C -0.859740 11.686883 -1.831969 -0.222314 -2.615684 -0.162310 15 C 0.686632 -1.831969 10.683696 -0.570454 -1.065335 -1.867151 16 C -1.717096 -0.222314 -0.570454 10.668358 -0.713613 -0.104494 17 C -0.025715 -2.615684 -1.065335 -0.713613 11.066685 -1.717378 18 C -0.291114 -0.162310 -1.867151 -0.104494 -1.717378 11.597087 19 H -0.084056 0.027174 -0.010644 0.037774 -0.116137 0.491960 20 H 0.034832 -0.015092 0.009056 -0.110896 0.513963 -0.073568 21 N -0.038208 0.009688 -0.076709 0.080749 -0.067868 0.092309 22 O 0.054462 0.082536 0.270813 -0.509613 0.035853 0.003244 23 O 0.062169 0.011393 0.052768 -0.513832 0.273238 0.049666 24 H 0.026364 -0.048585 0.480161 -0.104467 0.003454 -0.009060 25 H -0.147668 0.480135 -0.048528 0.033657 0.000560 -0.001192 26 H -0.115720 0.007510 0.010051 0.001620 -0.004803 -0.006194 27 H 0.024202 -0.005316 0.000664 -0.000447 0.002696 0.003390 28 H 0.021588 0.005924 -0.001109 0.001503 -0.012014 -0.011187 29 H -0.001547 -0.000429 0.000105 0.000128 0.001719 -0.000112 30 H -0.000005 -0.000000 0.000000 0.000000 0.000003 -0.000002 31 H -0.000024 -0.000001 0.000000 0.000001 0.000030 -0.000012 32 H 0.000032 -0.000001 0.000000 -0.000005 -0.000093 0.000071 19 20 21 22 23 24 1 C 0.000041 -0.000001 0.000000 -0.000000 -0.000000 0.000000 2 O 0.000025 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 C 0.002324 -0.000184 0.000474 0.000022 -0.000169 0.000009 4 C -0.014285 0.001108 -0.000779 -0.000156 -0.000779 0.000002 5 C -0.011978 -0.000103 -0.000672 -0.000126 0.000064 0.000110 6 C 0.028473 -0.002122 0.001035 0.000508 0.001211 0.000239 7 C 0.008397 -0.000286 0.000547 0.000056 0.000262 0.000027 8 C -0.001634 0.000060 -0.000031 -0.000017 -0.000082 -0.000004 9 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000019 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.018776 -0.000248 -0.001893 -0.000422 -0.000486 0.001231 12 C -0.030659 -0.001458 -0.009844 0.010619 0.013214 0.004717 13 C -0.084056 0.034832 -0.038208 0.054462 0.062169 0.026364 14 C 0.027174 -0.015092 0.009688 0.082536 0.011393 -0.048585 15 C -0.010644 0.009056 -0.076709 0.270813 0.052768 0.480161 16 C 0.037774 -0.110896 0.080749 -0.509613 -0.513832 -0.104467 17 C -0.116137 0.513963 -0.067868 0.035853 0.273238 0.003454 18 C 0.491960 -0.073568 0.092309 0.003244 0.049666 -0.009060 19 H 0.531470 -0.004862 -0.000735 0.000046 0.000200 0.000084 20 H -0.004862 0.511956 -0.009774 0.000166 0.003238 -0.000293 21 N -0.000735 -0.009774 6.222920 0.426661 0.430243 -0.009325 22 O 0.000046 0.000166 0.426661 7.873751 -0.063967 0.002525 23 O 0.000200 0.003238 0.430243 -0.063967 7.868360 0.000052 24 H 0.000084 -0.000293 -0.009325 0.002525 0.000052 0.513773 25 H -0.000372 0.000078 -0.000564 0.000166 0.000047 -0.005386 26 H 0.000062 0.000025 -0.000026 0.000001 0.000001 -0.000019 27 H -0.000164 -0.000001 0.000002 -0.000000 0.000000 -0.000001 28 H -0.000401 0.000022 -0.000005 -0.000005 -0.000008 -0.000004 29 H 0.000030 -0.000001 0.000000 -0.000000 0.000001 -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 -0.000002 0.000010 0.000088 -0.001881 0.407085 2 O 0.000000 0.000000 -0.000006 -0.000807 0.007968 -0.047120 3 C 0.000020 -0.000591 -0.000096 0.032802 -0.096080 0.020095 4 C -0.000225 0.001464 -0.001335 -0.122217 0.502772 -0.000607 5 C -0.001851 -0.002828 -0.005284 0.515631 -0.117651 0.002236 6 C 0.003702 0.017777 -0.107104 -0.072325 0.031310 -0.001296 7 C 0.000465 -0.001003 -0.006114 0.020042 -0.010580 0.000177 8 C -0.000099 -0.000475 0.018857 -0.010217 0.031084 -0.009084 9 H -0.000000 -0.000001 -0.000023 0.000107 -0.000347 0.000268 10 H 0.000000 -0.000075 0.004908 -0.000479 0.000094 -0.000002 11 C -0.008309 0.028708 0.404397 -0.037495 0.005879 -0.000126 12 C 0.031257 0.389596 -0.007752 0.010283 -0.001088 -0.000002 13 C -0.147668 -0.115720 0.024202 0.021588 -0.001547 -0.000005 14 C 0.480135 0.007510 -0.005316 0.005924 -0.000429 -0.000000 15 C -0.048528 0.010051 0.000664 -0.001109 0.000105 0.000000 16 C 0.033657 0.001620 -0.000447 0.001503 0.000128 0.000000 17 C 0.000560 -0.004803 0.002696 -0.012014 0.001719 0.000003 18 C -0.001192 -0.006194 0.003390 -0.011187 -0.000112 -0.000002 19 H -0.000372 0.000062 -0.000164 -0.000401 0.000030 -0.000000 20 H 0.000078 0.000025 -0.000001 0.000022 -0.000001 0.000000 21 N -0.000564 -0.000026 0.000002 -0.000005 0.000000 0.000000 22 O 0.000166 0.000001 -0.000000 -0.000005 -0.000000 0.000000 23 O 0.000047 0.000001 0.000000 -0.000008 0.000001 -0.000000 24 H -0.005386 -0.000019 -0.000001 -0.000004 -0.000000 -0.000000 25 H 0.547454 0.004665 -0.000066 0.000011 -0.000000 0.000000 26 H 0.004665 0.574281 -0.013194 -0.000193 -0.000002 -0.000000 27 H -0.000066 -0.013194 0.579211 0.000089 0.000024 0.000000 28 H 0.000011 -0.000193 0.000089 0.548687 -0.005785 -0.000001 29 H -0.000000 -0.000002 0.000024 -0.005785 0.548074 -0.000045 30 H 0.000000 -0.000000 0.000000 -0.000001 -0.000045 0.531953 31 H 0.000000 -0.000000 0.000001 -0.000001 0.000096 -0.025771 32 H 0.000000 -0.000000 -0.000001 -0.000002 0.000080 -0.025523 31 32 1 C 0.413636 0.414595 2 O -0.030969 -0.032290 3 C -0.045742 -0.043390 4 C 0.013594 0.000749 5 C -0.006369 -0.002146 6 C 0.002882 0.002027 7 C 0.016468 0.007582 8 C 0.012738 0.028452 9 H -0.001466 -0.001395 10 H 0.000052 0.000038 11 C 0.000189 -0.000019 12 C 0.000053 -0.000074 13 C -0.000024 0.000032 14 C -0.000001 -0.000001 15 C 0.000000 0.000000 16 C 0.000001 -0.000005 17 C 0.000030 -0.000093 18 C -0.000012 0.000071 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 0.000001 -0.000001 28 H -0.000001 -0.000002 29 H 0.000096 0.000080 30 H -0.025771 -0.025523 31 H 0.550815 -0.046012 32 H -0.046012 0.552032 Mulliken charges: 1 1 C -0.171296 2 O -0.466172 3 C 0.335630 4 C -0.288440 5 C -0.531988 6 C 0.897078 7 C -0.282992 8 C -0.062105 9 H 0.108098 10 H 0.101585 11 C -0.337521 12 C -0.499227 13 C 1.339739 14 C -0.469965 15 C -0.244641 16 C 0.765991 17 C -0.356543 18 C -0.825365 19 H 0.129077 20 H 0.144384 21 N -0.048195 22 O -0.187124 23 O -0.186802 24 H 0.144397 25 H 0.112044 26 H 0.109364 27 H 0.108455 28 H 0.117477 29 H 0.106184 30 H 0.147768 31 H 0.145812 32 H 0.145294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267577 2 O -0.466172 3 C 0.335630 4 C -0.182256 5 C -0.414511 6 C 0.897078 7 C -0.181407 8 C 0.045993 11 C -0.229066 12 C -0.389863 13 C 1.339739 14 C -0.357921 15 C -0.100245 16 C 0.765991 17 C -0.212159 18 C -0.696288 21 N -0.048195 22 O -0.187124 23 O -0.186802 Electronic spatial extent (au): = 7525.2429 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7892 Y= 4.1909 Z= -0.8070 Tot= 8.8818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.3271 YY= -110.2625 ZZ= -111.3997 XY= 20.5736 XZ= 8.5348 YZ= 0.1139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6640 YY= 3.4006 ZZ= 2.2634 XY= 20.5736 XZ= 8.5348 YZ= 0.1139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -348.6962 YYY= 21.1985 ZZZ= 0.4570 XYY= -35.3522 XXY= 59.5436 XXZ= -31.6640 XZZ= 7.2614 YZZ= -12.7560 YYZ= 2.6724 XYZ= 3.0501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8075.4333 YYYY= -1595.2772 ZZZZ= -344.9869 XXXY= 700.4300 XXXZ= 141.9012 YYYX= 107.6219 YYYZ= -11.7029 ZZZX= 6.4115 ZZZY= 2.9137 XXYY= -1680.0449 XXZZ= -1391.0225 YYZZ= -334.4473 XXYZ= 22.4585 YYXZ= 59.1428 ZZXY= -2.5218 N-N= 1.273971035013D+03 E-N=-4.552535232054D+03 KE= 8.565629628113D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\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 cis-Knoevenagel 1 Cs (chloroform)\\0,1\C\O,1,1.427228327\C,2,1 .359365304,1,118.5051525\C,3,1.400884275,2,115.9310475,1,179.477574,0\ C,4,1.380784332,3,120.4087559,2,179.5872577,0\C,5,1.406058274,4,121.30 8691,3,0.12779291,0\C,6,1.399260849,5,117.3199285,4,1.63204966,0\C,3,1 .395440446,4,119.3809926,5,-1.16046424,0\H,8,1.080624688,3,121.1780001 ,4,-178.9812559,0\H,7,1.084423093,8,118.6926538,3,-179.1206353,0\C,6,1 .466902914,5,123.6530223,4,177.9088283,0\C,11,1.347063275,6,131.426494 9,5,32.17685986,0\C,12,1.467529193,11,130.8469808,6,8.08045362,0\C,13, 1.405817818,12,118.6790984,11,-150.7896747,0\C,14,1.383659479,13,121.4 780036,12,-177.7355976,0\C,15,1.390791382,14,118.7856496,13,1.07827263 ,0\C,16,1.392699549,15,121.3969639,14,0.40556798,0\C,17,1.382467961,16 ,119.1141072,15,-0.95947279,0\H,18,1.081089861,17,119.0851336,16,178.9 664895,0\H,17,1.080229464,16,119.8206525,15,178.5085536,0\N,16,1.45966 4537,15,119.2961117,14,179.7493852,0\O,21,1.230430723,16,118.233167,15 ,-0.452209,0\O,21,1.230315032,16,118.2158636,15,179.5130773,0\H,15,1.0 8016328,14,121.2471603,13,-179.1715171,0\H,14,1.083325063,13,119.29425 67,18,178.4965581,0\H,12,1.086421459,11,115.6488347,6,-172.8817455,0\H ,11,1.087245643,12,114.9680714,13,-173.4826464,0\H,5,1.082085775,6,119 .8226768,7,-177.0013275,0\H,4,1.083044722,5,120.8503249,6,-179.2130237 ,0\H,1,1.087162874,2,105.7802622,3,179.7707436,0\H,1,1.092885119,2,111 .124101,3,-61.47537161,0\H,1,1.092863081,2,111.1251458,3,61.01216103,0 \\Version=ES64L-G16RevC.01\State=1-A\HF=-859.9934998\RMSD=7.735e-09\Di pole=0.9667602,1.7335152,-2.8759274\Quadrupole=6.5953926,-8.7178319,2. 1224393,-1.1203388,9.4027766,11.6639328\PG=C01 [X(C15H13N1O3)]\\@ The archive entry for this job was punched. CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 1 hours 29 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 5 minutes 51.7 seconds. File lengths (MBytes): RWF= 308 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 11:23:07 2025.