Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127809/Gau-127937.inp" -scrdir="/scratch/webmo-1704971/127809/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 127938. 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 6-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------------------------- C15H13ON 3,5-diphenyl-isoxazoline --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 6 A14 5 D13 0 C 2 B16 1 A15 5 D14 0 C 17 B17 2 A16 1 D15 0 C 18 B18 17 A17 2 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 2 D24 0 H 2 B27 1 A26 5 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.53731 B2 1.46136 B3 1.39227 B4 1.28072 B5 1.46721 B6 1.40342 B7 1.38513 B8 1.39487 B9 1.38884 B10 1.39132 B11 1.08307 B12 1.08347 B13 1.08341 B14 1.0836 B15 1.08205 B16 1.50656 B17 1.39614 B18 1.38937 B19 1.39257 B20 1.39 B21 1.39175 B22 1.08492 B23 1.08358 B24 1.08348 B25 1.08365 B26 1.08323 B27 1.09422 B28 1.09041 B29 1.09402 A1 103.88009 A2 109.71739 A3 110.63936 A4 121.65324 A5 120.97785 A6 120.43255 A7 120.44725 A8 119.60845 A9 120.13935 A10 119.24525 A11 120.17327 A12 120.17816 A13 119.61398 A14 119.03176 A15 116.04453 A16 120.92807 A17 120.36666 A18 120.27746 A19 119.67005 A20 119.99467 A21 119.72325 A22 120.16375 A23 120.1555 A24 119.72145 A25 119.50879 A26 110.11096 A27 112.18467 A28 112.49806 D1 -13.43102 D2 8.07517 D3 178.81505 D4 3.98377 D5 -179.79246 D6 0.00217 D7 -0.03386 D8 -0.04571 D9 179.97641 D10 179.99958 D11 -179.95781 D12 -179.94827 D13 0.2534 D14 134.07903 D15 -74.20471 D16 177.95568 D17 -0.10932 D18 0.42556 D19 -0.06356 D20 179.1101 D21 179.33136 D22 179.8963 D23 179.52238 D24 -3.34957 D25 -100.86804 D26 133.26392 D27 -105.11977 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.537308 3 8 0 1.418693 0.000000 1.887875 4 7 0 2.180511 -0.304427 0.762993 5 6 0 1.445879 -0.332372 -0.285705 6 6 0 2.008575 -0.605511 -1.612916 7 6 0 3.365220 -0.928768 -1.769761 8 6 0 3.885531 -1.180349 -3.028555 9 6 0 3.068243 -1.115758 -4.157066 10 6 0 1.724028 -0.797411 -4.013484 11 6 0 1.196765 -0.545567 -2.750814 12 1 0 0.146618 -0.298249 -2.655618 13 1 0 1.080894 -0.744700 -4.883839 14 1 0 3.479642 -1.314021 -5.139522 15 1 0 4.934767 -1.429573 -3.134257 16 1 0 3.997754 -0.979176 -0.893300 17 6 0 -0.699832 1.158614 2.198790 18 6 0 -0.120739 2.428795 2.220958 19 6 0 -0.795176 3.498246 2.796934 20 6 0 -2.057162 3.313465 3.355961 21 6 0 -2.637032 2.050252 3.343380 22 6 0 -1.957167 0.978248 2.772801 23 1 0 -2.407632 -0.008719 2.778292 24 1 0 -3.613965 1.895184 3.785752 25 1 0 -2.580633 4.148498 3.806111 26 1 0 -0.332601 4.478037 2.815315 27 1 0 0.868945 2.571319 1.804300 28 1 0 -0.414876 -0.940026 1.913544 29 1 0 -0.691998 -0.735258 -0.411730 30 1 0 -0.263645 0.975771 -0.418631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537308 0.000000 3 O 2.361517 1.461365 0.000000 4 N 2.330120 2.333852 1.392265 0.000000 5 C 1.510849 2.350407 2.199014 1.280716 0.000000 6 C 2.646227 3.784828 3.601408 2.401074 1.467215 7 C 3.913997 4.808744 4.246161 2.864992 2.498396 8 C 5.065839 6.110456 5.625816 4.248550 3.767518 9 C 5.285852 6.563911 6.364530 5.064909 4.270034 10 C 4.440292 5.866807 5.962812 4.823499 3.766956 11 C 3.049076 4.485295 4.675931 3.656876 2.486819 12 H 2.676333 4.206076 4.727627 3.977896 2.702911 13 H 5.057152 6.553932 6.820909 5.769723 4.630989 14 H 6.344229 7.642945 7.440328 6.127537 5.353444 15 H 6.018236 6.943999 6.295099 4.903105 4.635778 16 H 4.211747 4.780029 3.917305 2.549699 2.701776 17 C 2.582020 1.506556 2.434584 3.535304 3.605528 18 C 3.293369 2.526064 2.894795 3.859004 4.044959 19 C 4.548942 3.802196 4.238553 5.239461 5.403576 20 C 5.145235 4.303309 5.021543 6.145771 6.230984 21 C 4.726062 3.797285 4.771890 5.950767 5.959641 22 C 3.532124 2.512751 3.624430 4.775454 4.759507 23 H 3.676367 2.708655 3.928572 5.019953 4.933799 24 H 5.566362 4.659181 5.702745 6.895746 6.865915 25 H 6.193236 5.386758 6.073242 7.194275 7.282441 26 H 5.299947 4.668698 4.896937 5.779249 5.993276 27 H 3.259179 2.727276 2.630759 3.327828 3.623865 28 H 2.171963 1.094223 2.060651 2.909259 2.944206 29 H 1.090407 2.195043 3.206838 3.133193 2.179155 30 H 1.094025 2.201666 3.017012 3.001506 2.156706 6 7 8 9 10 6 C 0.000000 7 C 1.403418 0.000000 8 C 2.420214 1.385128 0.000000 9 C 2.802847 2.412962 1.394871 0.000000 10 C 2.424978 2.782994 2.405996 1.388840 0.000000 11 C 1.399086 2.410707 2.776608 2.409377 1.391319 12 H 2.156044 3.397308 3.859618 3.385050 2.140371 13 H 3.402779 3.866459 3.390849 2.148358 1.083475 14 H 3.886255 3.393641 2.153786 1.083410 2.148727 15 H 3.399434 2.139190 1.083596 2.151401 3.388438 16 H 2.148094 1.082047 2.147646 3.396294 3.865025 17 C 4.997670 6.052372 7.336310 7.730981 6.949351 18 C 5.332877 6.273036 7.525524 7.963206 7.258088 19 C 6.644443 7.600135 8.816723 9.196367 8.436875 20 C 7.521857 8.583228 9.811830 10.115996 9.246914 21 C 7.293807 8.428867 9.673788 9.941352 9.013960 22 C 6.121268 7.252544 8.511898 8.812643 7.921984 23 H 6.256337 7.406558 8.642690 8.905612 7.988796 24 H 8.186089 9.356680 10.589435 10.807684 9.827121 25 H 8.545600 9.603236 10.812980 11.092086 10.204811 26 H 7.136722 7.995645 9.163012 9.564015 8.870883 27 H 4.802954 5.590699 6.821385 7.346382 6.776881 28 H 4.291962 5.277878 6.555578 7.001094 6.302770 29 H 2.958510 4.282840 5.291470 5.320878 4.337474 30 H 3.014922 4.315262 5.355018 5.426958 4.474146 11 12 13 14 15 11 C 0.000000 12 H 1.083068 0.000000 13 H 2.145431 2.457063 0.000000 14 H 3.392341 4.279092 2.478607 0.000000 15 H 3.860201 4.943214 4.287473 2.480287 0.000000 16 H 3.388793 4.289602 4.948480 4.290800 2.470373 17 C 5.567755 5.138502 7.547001 8.799588 8.178558 18 C 5.941478 5.593679 7.873572 9.008223 8.314053 19 C 7.148270 6.710490 8.973099 10.218578 9.607012 20 C 7.922933 7.351204 9.706204 11.146437 10.653939 21 C 7.653462 7.017987 9.451024 10.985976 10.554672 22 C 6.540613 5.960125 8.415611 9.870069 9.390937 23 H 6.622001 6.011272 8.451019 9.952667 9.533514 24 H 8.475086 7.774598 10.206492 11.843934 11.490054 25 H 8.904843 8.304540 10.623812 12.107452 11.651816 26 H 7.652278 7.278301 9.410203 10.552752 9.901638 27 H 5.529151 5.352293 7.468072 8.374262 7.545024 28 H 4.950679 4.648053 6.962751 8.065537 7.371474 29 H 3.012428 2.435013 4.810716 6.331632 6.289254 30 H 3.144256 2.606828 4.970502 6.445321 6.339068 16 17 18 19 20 16 H 0.000000 17 C 6.016517 0.000000 18 C 6.186668 1.396137 0.000000 19 C 7.525777 2.416764 1.389367 0.000000 20 C 8.552485 2.797280 2.412593 1.392575 0.000000 21 C 8.434885 2.420300 2.781161 2.405769 1.390005 22 C 7.261742 1.393884 2.404389 2.775103 2.409006 23 H 7.446566 2.148271 3.388506 3.859944 3.390197 24 H 9.385827 3.398993 3.864705 3.390153 2.149390 25 H 9.573540 3.880760 3.394284 2.151539 1.083483 26 H 7.892210 3.396106 2.144188 1.083653 2.150032 27 H 5.447248 2.147655 1.083232 2.147979 3.394192 28 H 5.229839 2.137020 3.395581 4.541285 4.782243 29 H 4.720719 3.225155 4.155552 5.313072 5.696606 30 H 4.712393 2.659809 3.016476 4.121318 4.788430 21 22 23 24 25 21 C 0.000000 22 C 1.391750 0.000000 23 H 2.147396 1.084920 0.000000 24 H 1.083576 2.147515 2.468818 0.000000 25 H 2.149403 3.392185 4.285882 2.479035 0.000000 26 H 3.388716 3.858698 4.943491 4.287217 2.478693 27 H 3.864215 3.385673 4.282664 4.947706 4.288860 28 H 3.990510 2.607060 2.363514 4.666663 5.845116 29 H 5.063899 3.831187 3.694252 5.751171 6.723703 30 H 4.576047 3.612930 3.973187 5.454063 5.769148 26 27 28 29 30 26 H 0.000000 27 H 2.470109 0.000000 28 H 5.493211 3.740278 0.000000 29 H 6.141778 4.275604 2.350666 0.000000 30 H 4.767497 2.961411 3.021952 1.763847 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038008 -0.557632 -0.636104 2 6 0 1.185233 0.418608 -0.942934 3 8 0 0.692949 1.703703 -0.451228 4 7 0 -0.673375 1.617554 -0.197971 5 6 0 -1.076790 0.406716 -0.304559 6 6 0 -2.475746 0.037033 -0.061709 7 6 0 -3.443308 1.014657 0.216959 8 6 0 -4.760042 0.652594 0.448696 9 6 0 -5.141997 -0.688354 0.408257 10 6 0 -4.192906 -1.664162 0.132758 11 6 0 -2.869480 -1.304895 -0.102270 12 1 0 -2.141241 -2.077747 -0.315354 13 1 0 -4.479519 -2.708498 0.099094 14 1 0 -6.173261 -0.966596 0.589511 15 1 0 -5.496401 1.418453 0.661808 16 1 0 -3.145582 2.054496 0.247271 17 6 0 2.515238 0.095132 -0.313522 18 6 0 2.733253 0.302340 1.049832 19 6 0 3.950209 -0.039531 1.626445 20 6 0 4.963932 -0.594649 0.849609 21 6 0 4.756278 -0.797671 -0.509720 22 6 0 3.539442 -0.447824 -1.087549 23 1 0 3.387252 -0.594776 -2.151643 24 1 0 5.543380 -1.219017 -1.123784 25 1 0 5.912789 -0.858967 1.300987 26 1 0 4.110901 0.133009 2.684137 27 1 0 1.953535 0.751940 1.652569 28 1 0 1.309621 0.524855 -2.024860 29 1 0 -0.196276 -1.198090 -1.486935 30 1 0 0.256881 -1.205722 0.217690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5251315 0.1976657 0.1912338 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1064.0729740591 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 537 RedAO= T EigKep= 1.44D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.77D-07 NBFU= 535 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. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -709.550873758 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 535 NBasis= 537 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 535 NOA= 59 NOB= 59 NVA= 476 NVB= 476 **** Warning!!: The largest alpha MO coefficient is 0.16261458D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 30 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 9.36D-13 3.33D-08 XBig12= 2.93D+02 2.68D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.36D-13 3.33D-08 XBig12= 8.99D-01 4.01D-01. 3 vectors produced by pass 2 Test12= 9.36D-13 3.33D-08 XBig12= 3.28D-03 2.02D-02. 3 vectors produced by pass 3 Test12= 9.36D-13 3.33D-08 XBig12= 8.73D-06 1.04D-03. 3 vectors produced by pass 4 Test12= 9.36D-13 3.33D-08 XBig12= 2.65D-08 6.41D-05. 3 vectors produced by pass 5 Test12= 9.36D-13 3.33D-08 XBig12= 9.96D-11 3.30D-06. 3 vectors produced by pass 6 Test12= 9.36D-13 3.33D-08 XBig12= 4.04D-13 1.51D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 134.3800 Anisotropy = 49.6914 XX= 163.3582 YX= -4.0052 ZX= -12.5207 XY= 11.1672 YY= 132.9254 ZY= -0.3609 XZ= -16.3472 YZ= -10.9929 ZZ= 106.8564 Eigenvalues: 102.6501 132.9824 167.5076 2 C Isotropic = 92.5400 Anisotropy = 67.4021 XX= 93.5440 YX= -24.0910 ZX= -6.1036 XY= -18.7334 YY= 115.6265 ZY= 22.8705 XZ= -19.4017 YZ= 19.3041 ZZ= 68.4497 Eigenvalues: 59.6512 80.4942 137.4748 3 O Isotropic = 34.9957 Anisotropy = 231.8723 XX= 189.2019 YX= 16.4390 ZX= -25.8726 XY= -10.6851 YY= -62.6409 ZY= -15.9175 XZ= 8.7482 YZ= 26.5856 ZZ= -21.5741 Eigenvalues: -63.3842 -21.2060 189.5772 4 N Isotropic = -159.8567 Anisotropy = 282.8021 XX= -379.5458 YX= -44.6291 ZX= 85.1744 XY= -111.8323 YY= -111.7697 ZY= -0.3793 XZ= 76.0760 YZ= 8.7792 ZZ= 11.7454 Eigenvalues: -415.3399 -92.9082 28.6780 5 C Isotropic = 22.2330 Anisotropy = 100.1943 XX= -62.9346 YX= 38.1372 ZX= 35.6035 XY= 22.4500 YY= 50.2399 ZY= -10.5991 XZ= 32.4551 YZ= -19.2165 ZZ= 79.3937 Eigenvalues: -79.0199 56.6897 89.0292 6 C Isotropic = 45.9295 Anisotropy = 184.1637 XX= -38.8275 YX= -21.1952 ZX= 39.5358 XY= -21.1545 YY= 16.2209 ZY= -9.5646 XZ= 38.9960 YZ= -5.4380 ZZ= 160.3951 Eigenvalues: -51.8644 20.9476 168.7053 7 C Isotropic = 51.3935 Anisotropy = 184.9230 XX= 35.4100 YX= -20.9867 ZX= 26.1927 XY= -19.1130 YY= -50.3356 ZY= -15.1963 XZ= 21.9929 YZ= -13.1518 ZZ= 169.1061 Eigenvalues: -55.1341 34.6391 174.6754 8 C Isotropic = 49.6524 Anisotropy = 185.1711 XX= -1.5190 YX= 46.3279 ZX= 38.9583 XY= 45.6917 YY= -12.6936 ZY= -25.1264 XZ= 38.6683 YZ= -25.4102 ZZ= 163.1698 Eigenvalues: -62.3534 38.2109 173.0998 9 C Isotropic = 49.3401 Anisotropy = 185.7714 XX= -46.8543 YX= -27.3984 ZX= 41.5674 XY= -28.5411 YY= 30.9752 ZY= -6.7004 XZ= 43.6831 YZ= -6.3786 ZZ= 163.8994 Eigenvalues: -62.5391 37.3717 173.1877 10 C Isotropic = 50.4133 Anisotropy = 183.3649 XX= 38.0288 YX= -30.2988 ZX= 24.4851 XY= -29.5444 YY= -53.3672 ZY= -13.6740 XZ= 24.4125 YZ= -13.3737 ZZ= 166.5783 Eigenvalues: -62.4521 41.0354 172.6565 11 C Isotropic = 52.3479 Anisotropy = 172.5764 XX= 7.3936 YX= 42.2375 ZX= 36.1066 XY= 41.2192 YY= -8.8170 ZY= -23.3036 XZ= 32.0885 YZ= -27.6695 ZZ= 158.4671 Eigenvalues: -51.4115 41.0563 167.3989 12 H Isotropic = 24.6335 Anisotropy = 9.8254 XX= 27.9718 YX= 4.1939 ZX= -0.9555 XY= 4.3637 YY= 25.2371 ZY= -0.1004 XZ= -1.2836 YZ= -0.0727 ZZ= 20.6915 Eigenvalues: 20.4024 22.3143 31.1837 13 H Isotropic = 24.3862 Anisotropy = 5.7031 XX= 27.8113 YX= -0.6844 ZX= -1.3203 XY= -0.3798 YY= 23.8527 ZY= 0.4329 XZ= -1.4638 YZ= 0.3572 ZZ= 21.4947 Eigenvalues: 21.1724 23.7980 28.1883 14 H Isotropic = 24.3600 Anisotropy = 4.8866 XX= 24.2285 YX= -0.9388 ZX= -0.6047 XY= -0.8305 YY= 27.2566 ZY= 0.7222 XZ= -0.4561 YZ= 0.7596 ZZ= 21.5948 Eigenvalues: 21.4348 24.0274 27.6177 15 H Isotropic = 24.2930 Anisotropy = 5.3329 XX= 26.1299 YX= 1.9074 ZX= -0.7833 XY= 2.0335 YY= 25.4549 ZY= -0.0010 XZ= -0.8438 YZ= 0.0481 ZZ= 21.2943 Eigenvalues: 21.1286 23.9022 27.8483 16 H Isotropic = 23.1934 Anisotropy = 8.2654 XX= 28.2021 YX= -1.1069 ZX= -1.8404 XY= -1.1348 YY= 22.0812 ZY= 0.5641 XZ= -1.4337 YZ= 0.3010 ZZ= 19.2970 Eigenvalues: 18.9877 21.8889 28.7037 17 C Isotropic = 33.8208 Anisotropy = 193.1526 XX= -27.8970 YX= 64.3849 ZX= -27.8599 XY= 72.1499 YY= 130.7049 ZY= -23.8423 XZ= -37.2368 YZ= -21.3807 ZZ= -1.3455 Eigenvalues: -62.3639 1.2370 162.5892 18 C Isotropic = 52.0014 Anisotropy = 188.9084 XX= 4.4946 YX= 71.8661 ZX= 23.1202 XY= 65.0998 YY= 141.8540 ZY= -48.1677 XZ= 29.4284 YZ= -49.6885 ZZ= 9.6556 Eigenvalues: -55.0194 33.0833 177.9404 19 C Isotropic = 48.8643 Anisotropy = 187.0504 XX= 51.8026 YX= 42.2571 ZX= -21.4258 XY= 39.9159 YY= 149.5664 ZY= -39.7523 XZ= -22.4728 YZ= -40.8066 ZZ= -54.7762 Eigenvalues: -64.2317 37.2601 173.5646 20 C Isotropic = 50.4640 Anisotropy = 184.4928 XX= -20.4627 YX= 64.6321 ZX= -44.4489 XY= 67.7476 YY= 144.6527 ZY= -13.9510 XZ= -44.9866 YZ= -13.6543 ZZ= 27.2019 Eigenvalues: -60.5012 38.4339 173.4592 21 C Isotropic = 50.7541 Anisotropy = 182.8797 XX= 1.3830 YX= 71.8498 ZX= 31.9590 XY= 70.1444 YY= 137.1354 ZY= -43.2974 XZ= 33.0117 YZ= -44.7431 ZZ= 13.7440 Eigenvalues: -60.4036 39.9921 172.6739 22 C Isotropic = 51.3399 Anisotropy = 167.3720 XX= 55.7215 YX= 37.8478 ZX= -17.9733 XY= 23.2146 YY= 147.1202 ZY= -31.9549 XZ= -20.6947 YZ= -33.9675 ZZ= -48.8221 Eigenvalues: -56.0972 47.1956 162.9212 23 H Isotropic = 24.4634 Anisotropy = 7.6224 XX= 28.6648 YX= -2.4856 ZX= -1.1400 XY= -2.0779 YY= 21.9258 ZY= 0.0948 XZ= -0.9729 YZ= 0.5387 ZZ= 22.7997 Eigenvalues: 21.2259 22.6194 29.5451 24 H Isotropic = 24.3537 Anisotropy = 5.0670 XX= 25.4447 YX= -1.1066 ZX= 1.9741 XY= -1.1952 YY= 21.6557 ZY= 0.2247 XZ= 1.9380 YZ= 0.2764 ZZ= 25.9607 Eigenvalues: 21.1877 24.1417 27.7317 25 H Isotropic = 24.3429 Anisotropy = 4.6755 XX= 24.3657 YX= -1.2664 ZX= -0.7892 XY= -1.0847 YY= 22.0295 ZY= 1.5020 XZ= -0.7567 YZ= 1.4642 ZZ= 26.6334 Eigenvalues: 21.3041 24.2647 27.4599 26 H Isotropic = 24.2145 Anisotropy = 5.7436 XX= 27.2488 YX= -2.1545 ZX= 0.4733 XY= -2.1874 YY= 21.9570 ZY= 0.6608 XZ= 0.5494 YZ= 0.4948 ZZ= 23.4377 Eigenvalues: 20.9713 23.6286 28.0436 27 H Isotropic = 23.9720 Anisotropy = 9.6072 XX= 24.9652 YX= -0.5311 ZX= 4.6507 XY= -1.1654 YY= 20.9043 ZY= 0.2511 XZ= 4.9824 YZ= -0.0135 ZZ= 26.0465 Eigenvalues: 20.0504 21.4888 30.3768 28 H Isotropic = 26.2665 Anisotropy = 6.4832 XX= 25.7780 YX= -1.0253 ZX= -2.0164 XY= -1.3129 YY= 24.6509 ZY= 0.8087 XZ= -3.9884 YZ= 0.5221 ZZ= 28.3706 Eigenvalues: 23.4338 24.7771 30.5886 29 H Isotropic = 28.3764 Anisotropy = 5.5839 XX= 29.3291 YX= 1.3385 ZX= 0.2314 XY= 3.5369 YY= 28.3433 ZY= 3.4592 XZ= -1.8874 YZ= 3.3187 ZZ= 27.4570 Eigenvalues: 23.5831 29.4472 32.0990 30 H Isotropic = 28.8194 Anisotropy = 4.2785 XX= 31.1678 YX= -0.4738 ZX= 0.0441 XY= 2.6015 YY= 29.1452 ZY= -1.8437 XZ= 1.4675 YZ= -3.5694 ZZ= 26.1453 Eigenvalues: 24.3416 30.4449 31.6718 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16835 -14.36456 -10.24195 -10.22082 -10.19863 Alpha occ. eigenvalues -- -10.19764 -10.19119 -10.18700 -10.18416 -10.18347 Alpha occ. eigenvalues -- -10.18308 -10.18230 -10.18194 -10.18122 -10.18117 Alpha occ. eigenvalues -- -10.18046 -10.17961 -1.10143 -0.89141 -0.87266 Alpha occ. eigenvalues -- -0.85560 -0.81064 -0.76324 -0.75939 -0.75747 Alpha occ. eigenvalues -- -0.74789 -0.65819 -0.63958 -0.61971 -0.61464 Alpha occ. eigenvalues -- -0.59679 -0.56869 -0.54045 -0.52790 -0.50129 Alpha occ. eigenvalues -- -0.49044 -0.47948 -0.46469 -0.45849 -0.45439 Alpha occ. eigenvalues -- -0.43971 -0.43403 -0.43176 -0.41505 -0.40992 Alpha occ. eigenvalues -- -0.40144 -0.38203 -0.37894 -0.36608 -0.35845 Alpha occ. eigenvalues -- -0.35526 -0.35309 -0.35237 -0.30355 -0.29075 Alpha occ. eigenvalues -- -0.26782 -0.26527 -0.25950 -0.23156 Alpha virt. eigenvalues -- -0.05607 -0.02658 -0.02327 -0.02220 -0.00586 Alpha virt. eigenvalues -- 0.00310 0.01121 0.01650 0.02209 0.02741 Alpha virt. eigenvalues -- 0.03229 0.03594 0.03969 0.04386 0.04913 Alpha virt. eigenvalues -- 0.05387 0.05730 0.06355 0.06884 0.07304 Alpha virt. eigenvalues -- 0.07403 0.07922 0.08721 0.09093 0.09400 Alpha virt. eigenvalues -- 0.10081 0.10518 0.11141 0.11275 0.11993 Alpha virt. eigenvalues -- 0.12514 0.12771 0.13101 0.13471 0.13853 Alpha virt. eigenvalues -- 0.14107 0.14243 0.14649 0.15128 0.15372 Alpha virt. eigenvalues -- 0.15407 0.15982 0.16182 0.16457 0.16832 Alpha virt. eigenvalues -- 0.17175 0.17422 0.17655 0.18667 0.18889 Alpha virt. eigenvalues -- 0.19367 0.19836 0.20123 0.20231 0.20532 Alpha virt. eigenvalues -- 0.20587 0.20824 0.21054 0.21524 0.21992 Alpha virt. eigenvalues -- 0.22205 0.22600 0.22805 0.23085 0.23129 Alpha virt. eigenvalues -- 0.23411 0.23899 0.24325 0.25005 0.25433 Alpha virt. eigenvalues -- 0.25673 0.25890 0.26461 0.26704 0.26971 Alpha virt. eigenvalues -- 0.27399 0.28349 0.28753 0.28950 0.30350 Alpha virt. eigenvalues -- 0.30558 0.30880 0.31297 0.31580 0.31777 Alpha virt. eigenvalues -- 0.32487 0.32747 0.32873 0.33340 0.34126 Alpha virt. eigenvalues -- 0.34793 0.35550 0.36151 0.36570 0.37806 Alpha virt. eigenvalues -- 0.39283 0.41158 0.41886 0.42601 0.44211 Alpha virt. eigenvalues -- 0.45222 0.46402 0.48035 0.48264 0.48684 Alpha virt. eigenvalues -- 0.49510 0.50091 0.50600 0.50704 0.50967 Alpha virt. eigenvalues -- 0.51316 0.52189 0.52880 0.53175 0.53381 Alpha virt. eigenvalues -- 0.53796 0.54200 0.54595 0.55629 0.55964 Alpha virt. eigenvalues -- 0.56441 0.56580 0.57518 0.57752 0.59360 Alpha virt. eigenvalues -- 0.59886 0.60219 0.60874 0.61356 0.62534 Alpha virt. eigenvalues -- 0.62624 0.62893 0.63496 0.63917 0.64283 Alpha virt. eigenvalues -- 0.64420 0.64838 0.65083 0.65609 0.66164 Alpha virt. eigenvalues -- 0.67256 0.68004 0.68311 0.68890 0.69359 Alpha virt. eigenvalues -- 0.69922 0.70342 0.70801 0.71430 0.72389 Alpha virt. eigenvalues -- 0.72587 0.73883 0.74081 0.74509 0.75624 Alpha virt. eigenvalues -- 0.76074 0.76953 0.77150 0.77693 0.78127 Alpha virt. eigenvalues -- 0.78871 0.79758 0.80143 0.80909 0.81113 Alpha virt. eigenvalues -- 0.81379 0.81730 0.82567 0.82798 0.83182 Alpha virt. eigenvalues -- 0.83309 0.83482 0.83734 0.84661 0.85094 Alpha virt. eigenvalues -- 0.86531 0.87181 0.87665 0.88432 0.88935 Alpha virt. eigenvalues -- 0.90394 0.91720 0.93205 0.93787 0.95995 Alpha virt. eigenvalues -- 0.97870 0.99313 1.00107 1.00492 1.02374 Alpha virt. eigenvalues -- 1.02910 1.04167 1.04377 1.06086 1.07099 Alpha virt. eigenvalues -- 1.07699 1.10751 1.11936 1.13037 1.13884 Alpha virt. eigenvalues -- 1.15048 1.15532 1.16890 1.17731 1.18319 Alpha virt. eigenvalues -- 1.20019 1.20723 1.22378 1.22552 1.23097 Alpha virt. eigenvalues -- 1.23698 1.24328 1.25202 1.26936 1.27372 Alpha virt. eigenvalues -- 1.28604 1.29209 1.30016 1.31217 1.31435 Alpha virt. eigenvalues -- 1.32012 1.32312 1.33116 1.33542 1.34793 Alpha virt. eigenvalues -- 1.35577 1.35627 1.36312 1.37332 1.38238 Alpha virt. eigenvalues -- 1.38992 1.40301 1.41075 1.43287 1.45433 Alpha virt. eigenvalues -- 1.47284 1.48198 1.49066 1.49588 1.50590 Alpha virt. eigenvalues -- 1.51524 1.52992 1.53778 1.54542 1.55470 Alpha virt. eigenvalues -- 1.57451 1.57906 1.58144 1.59351 1.61506 Alpha virt. eigenvalues -- 1.63117 1.63987 1.65941 1.66292 1.67139 Alpha virt. eigenvalues -- 1.68147 1.70214 1.70739 1.73991 1.76488 Alpha virt. eigenvalues -- 1.77029 1.77839 1.78184 1.79568 1.83643 Alpha virt. eigenvalues -- 1.88535 1.89671 1.90904 1.91985 1.92708 Alpha virt. eigenvalues -- 1.94188 1.94380 1.98118 1.99060 2.00067 Alpha virt. eigenvalues -- 2.01362 2.04648 2.08248 2.10745 2.13818 Alpha virt. eigenvalues -- 2.17490 2.17966 2.21870 2.22779 2.23644 Alpha virt. eigenvalues -- 2.24355 2.31468 2.32553 2.33330 2.33960 Alpha virt. eigenvalues -- 2.34301 2.35217 2.37382 2.40323 2.42169 Alpha virt. eigenvalues -- 2.45140 2.47058 2.50963 2.56484 2.60016 Alpha virt. eigenvalues -- 2.61097 2.64010 2.64800 2.65802 2.66011 Alpha virt. eigenvalues -- 2.66564 2.66834 2.67094 2.73284 2.74083 Alpha virt. eigenvalues -- 2.74730 2.74819 2.76456 2.76751 2.77519 Alpha virt. eigenvalues -- 2.78050 2.79793 2.83209 2.83494 2.83831 Alpha virt. eigenvalues -- 2.84035 2.84412 2.85102 2.87565 2.87704 Alpha virt. eigenvalues -- 2.90169 2.91334 2.93396 2.96849 2.97732 Alpha virt. eigenvalues -- 2.99766 3.00411 3.02156 3.05514 3.06501 Alpha virt. eigenvalues -- 3.08654 3.10246 3.10880 3.11763 3.11962 Alpha virt. eigenvalues -- 3.13883 3.14711 3.14863 3.17068 3.19291 Alpha virt. eigenvalues -- 3.20044 3.22109 3.24743 3.25398 3.26746 Alpha virt. eigenvalues -- 3.28170 3.28595 3.28765 3.29753 3.30100 Alpha virt. eigenvalues -- 3.30286 3.30882 3.31823 3.33174 3.34562 Alpha virt. eigenvalues -- 3.34897 3.36807 3.39877 3.40331 3.41340 Alpha virt. eigenvalues -- 3.42694 3.42949 3.45122 3.45559 3.46390 Alpha virt. eigenvalues -- 3.47831 3.47900 3.50649 3.51478 3.52528 Alpha virt. eigenvalues -- 3.52909 3.53941 3.55256 3.56327 3.56860 Alpha virt. eigenvalues -- 3.57490 3.57933 3.58329 3.59333 3.59567 Alpha virt. eigenvalues -- 3.60650 3.62570 3.63650 3.63921 3.65202 Alpha virt. eigenvalues -- 3.66266 3.66940 3.68619 3.70334 3.71644 Alpha virt. eigenvalues -- 3.73380 3.74085 3.74317 3.75358 3.76062 Alpha virt. eigenvalues -- 3.76359 3.77436 3.77833 3.79110 3.79542 Alpha virt. eigenvalues -- 3.83417 3.84564 3.87525 3.88025 3.89026 Alpha virt. eigenvalues -- 3.91118 3.91813 3.92220 3.93564 3.94350 Alpha virt. eigenvalues -- 3.94742 3.95136 3.97353 3.97531 3.98710 Alpha virt. eigenvalues -- 4.00546 4.04391 4.06586 4.10326 4.11551 Alpha virt. eigenvalues -- 4.12560 4.13691 4.24387 4.26712 4.27012 Alpha virt. eigenvalues -- 4.37643 4.43123 4.52865 4.53628 4.54445 Alpha virt. eigenvalues -- 4.59089 4.60397 4.66605 4.68406 4.76575 Alpha virt. eigenvalues -- 4.82133 4.83022 4.90568 4.94074 5.00047 Alpha virt. eigenvalues -- 5.01727 5.14466 5.20268 5.26030 5.29546 Alpha virt. eigenvalues -- 5.30172 5.45357 5.56776 5.91723 6.95572 Alpha virt. eigenvalues -- 7.06035 7.15540 7.22923 7.51159 23.66328 Alpha virt. eigenvalues -- 23.68964 23.90604 23.94700 23.99928 24.00508 Alpha virt. eigenvalues -- 24.04612 24.05451 24.08139 24.09848 24.11448 Alpha virt. eigenvalues -- 24.14350 24.16017 24.23706 24.24142 35.65845 Alpha virt. eigenvalues -- 50.04868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.312730 -0.688244 -0.229316 0.686987 -2.806579 -0.841240 2 C -0.688244 8.246884 0.030086 -0.061483 -0.306997 -0.057588 3 O -0.229316 0.030086 7.878170 -0.038423 0.149867 0.057746 4 N 0.686987 -0.061483 -0.038423 7.873323 -0.715752 -0.300411 5 C -2.806579 -0.306997 0.149867 -0.715752 9.027446 0.438411 6 C -0.841240 -0.057588 0.057746 -0.300411 0.438411 6.302922 7 C -0.544373 -0.243752 0.012438 0.225490 -0.114116 0.804284 8 C 0.096369 0.057390 -0.034408 0.171507 -0.107059 -0.674422 9 C -0.105832 -0.012901 -0.000518 -0.000806 -0.148787 -0.376114 10 C -0.078051 -0.090997 0.013687 -0.046556 0.071293 0.296938 11 C -0.233146 0.038526 0.022881 -0.242230 0.225248 -0.202320 12 H -0.023096 0.007120 -0.000035 -0.000379 -0.001119 -0.078806 13 H 0.003216 0.000040 0.000001 -0.000034 0.005727 0.024985 14 H -0.000257 -0.000028 -0.000000 0.000035 -0.000275 0.004235 15 H 0.000515 0.000030 0.000008 0.000039 0.005753 0.014317 16 H 0.006784 -0.002590 -0.002093 0.007988 -0.014457 -0.029172 17 C -0.637779 -1.176061 0.088914 -0.239566 -0.272953 0.044101 18 C 0.497506 -0.229510 -0.019031 0.164955 -0.250402 -0.069494 19 C 0.372202 -0.467841 0.118835 0.046961 -0.138576 0.003252 20 C 0.037937 -0.003022 0.000468 0.009815 0.019475 -0.001571 21 C 0.041632 -0.396715 -0.010582 0.013333 -0.201080 -0.005050 22 C -0.044559 0.769694 -0.066350 0.047663 0.241754 -0.000196 23 H 0.008411 0.009344 0.000050 -0.000489 -0.003403 -0.000217 24 H -0.000613 0.007146 0.000003 -0.000026 0.000480 -0.000002 25 H -0.000823 0.000883 0.000005 0.000009 -0.000026 -0.000000 26 H 0.000564 -0.000259 0.000036 0.000109 -0.001242 -0.000034 27 H -0.030529 0.036933 0.002781 -0.012686 0.052871 0.001183 28 H -0.002690 0.485408 -0.039155 -0.014498 0.117896 0.001261 29 H 0.314285 -0.062902 0.010883 -0.016101 0.055320 -0.002708 30 H 0.472840 -0.054942 0.005614 0.004363 -0.044938 -0.001446 7 8 9 10 11 12 1 C -0.544373 0.096369 -0.105832 -0.078051 -0.233146 -0.023096 2 C -0.243752 0.057390 -0.012901 -0.090997 0.038526 0.007120 3 O 0.012438 -0.034408 -0.000518 0.013687 0.022881 -0.000035 4 N 0.225490 0.171507 -0.000806 -0.046556 -0.242230 -0.000379 5 C -0.114116 -0.107059 -0.148787 0.071293 0.225248 -0.001119 6 C 0.804284 -0.674422 -0.376114 0.296938 -0.202320 -0.078806 7 C 7.199856 -0.564494 -0.050744 0.205211 -1.326861 0.000450 8 C -0.564494 6.944237 0.443084 -0.204704 -0.266604 0.000059 9 C -0.050744 0.443084 5.354665 0.344123 0.382280 0.024987 10 C 0.205211 -0.204704 0.344123 6.293671 -0.950267 -0.048479 11 C -1.326861 -0.266604 0.382280 -0.950267 9.101713 0.444979 12 H 0.000450 0.000059 0.024987 -0.048479 0.444979 0.588487 13 H -0.003606 0.018276 -0.072114 0.393184 -0.032114 -0.006367 14 H 0.006711 -0.051735 0.422553 -0.049876 0.005468 -0.000434 15 H -0.035119 0.409862 -0.071149 0.016825 -0.004225 0.000107 16 H 0.396162 -0.047919 0.016770 0.002802 0.010676 -0.000435 17 C -0.042272 -0.008254 0.000175 -0.010920 -0.018936 0.001416 18 C 0.074206 -0.001569 0.001618 -0.025110 -0.086259 -0.000489 19 C 0.018707 -0.001244 -0.000421 -0.002061 -0.041932 0.000273 20 C 0.001637 0.000201 0.000001 0.000030 0.001085 -0.000047 21 C -0.004908 -0.000191 -0.000019 -0.001244 -0.003126 0.000158 22 C -0.034952 0.006158 -0.001320 0.011643 0.075632 0.000183 23 H -0.000065 0.000001 -0.000004 0.000033 -0.000017 -0.000000 24 H -0.000001 0.000000 0.000000 0.000000 0.000012 -0.000000 25 H 0.000001 0.000000 -0.000000 -0.000000 -0.000006 0.000000 26 H -0.000016 0.000001 -0.000000 -0.000003 -0.000006 -0.000000 27 H -0.001139 -0.000245 0.000004 0.000620 0.003585 -0.000005 28 H -0.001932 -0.000305 0.000018 0.001520 0.009074 -0.000007 29 H -0.000643 -0.003377 0.001181 0.014866 0.027953 -0.000317 30 H 0.011253 0.002487 0.000015 -0.007860 -0.006906 -0.000405 13 14 15 16 17 18 1 C 0.003216 -0.000257 0.000515 0.006784 -0.637779 0.497506 2 C 0.000040 -0.000028 0.000030 -0.002590 -1.176061 -0.229510 3 O 0.000001 -0.000000 0.000008 -0.002093 0.088914 -0.019031 4 N -0.000034 0.000035 0.000039 0.007988 -0.239566 0.164955 5 C 0.005727 -0.000275 0.005753 -0.014457 -0.272953 -0.250402 6 C 0.024985 0.004235 0.014317 -0.029172 0.044101 -0.069494 7 C -0.003606 0.006711 -0.035119 0.396162 -0.042272 0.074206 8 C 0.018276 -0.051735 0.409862 -0.047919 -0.008254 -0.001569 9 C -0.072114 0.422553 -0.071149 0.016770 0.000175 0.001618 10 C 0.393184 -0.049876 0.016825 0.002802 -0.010920 -0.025110 11 C -0.032114 0.005468 -0.004225 0.010676 -0.018936 -0.086259 12 H -0.006367 -0.000434 0.000107 -0.000435 0.001416 -0.000489 13 H 0.589848 -0.005800 -0.000421 0.000093 0.000027 -0.000017 14 H -0.005800 0.588207 -0.005644 -0.000362 -0.000005 0.000001 15 H -0.000421 -0.005644 0.586939 -0.005905 0.000037 -0.000021 16 H 0.000093 -0.000362 -0.005905 0.538060 -0.000045 0.000069 17 C 0.000027 -0.000005 0.000037 -0.000045 9.856814 0.356243 18 C -0.000017 0.000001 -0.000021 0.000069 0.356243 10.259381 19 C -0.000000 -0.000000 -0.000001 0.000009 -0.364864 -1.620584 20 C -0.000000 -0.000000 -0.000000 0.000001 -0.718047 0.013180 21 C 0.000001 0.000000 0.000000 0.000003 0.667106 -0.456925 22 C 0.000013 -0.000000 0.000002 0.000127 -1.990209 -2.527127 23 H 0.000000 0.000000 -0.000000 0.000000 -0.109205 -0.005450 24 H -0.000000 0.000000 -0.000000 -0.000000 0.006682 -0.007022 25 H -0.000000 0.000000 0.000000 -0.000000 -0.005085 0.029809 26 H -0.000000 0.000000 -0.000000 0.000000 0.034471 -0.063298 27 H -0.000000 0.000000 -0.000000 -0.000001 -0.025772 0.372460 28 H 0.000000 0.000000 0.000000 0.000017 -0.305783 -0.070613 29 H 0.000010 -0.000000 -0.000000 -0.000016 0.005853 -0.030682 30 H 0.000008 0.000000 -0.000000 0.000033 -0.054742 0.043912 19 20 21 22 23 24 1 C 0.372202 0.037937 0.041632 -0.044559 0.008411 -0.000613 2 C -0.467841 -0.003022 -0.396715 0.769694 0.009344 0.007146 3 O 0.118835 0.000468 -0.010582 -0.066350 0.000050 0.000003 4 N 0.046961 0.009815 0.013333 0.047663 -0.000489 -0.000026 5 C -0.138576 0.019475 -0.201080 0.241754 -0.003403 0.000480 6 C 0.003252 -0.001571 -0.005050 -0.000196 -0.000217 -0.000002 7 C 0.018707 0.001637 -0.004908 -0.034952 -0.000065 -0.000001 8 C -0.001244 0.000201 -0.000191 0.006158 0.000001 0.000000 9 C -0.000421 0.000001 -0.000019 -0.001320 -0.000004 0.000000 10 C -0.002061 0.000030 -0.001244 0.011643 0.000033 0.000000 11 C -0.041932 0.001085 -0.003126 0.075632 -0.000017 0.000012 12 H 0.000273 -0.000047 0.000158 0.000183 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000001 0.000013 0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 H -0.000001 -0.000000 0.000000 0.000002 -0.000000 -0.000000 16 H 0.000009 0.000001 0.000003 0.000127 0.000000 -0.000000 17 C -0.364864 -0.718047 0.667106 -1.990209 -0.109205 0.006682 18 C -1.620584 0.013180 -0.456925 -2.527127 -0.005450 -0.007022 19 C 8.423740 0.365743 0.456599 -0.986207 0.000749 0.017423 20 C 0.365743 5.391181 0.238128 0.356043 0.021344 -0.062096 21 C 0.456599 0.238128 6.048509 -0.492915 -0.043175 0.399427 22 C -0.986207 0.356043 -0.492915 10.224974 0.453412 -0.025642 23 H 0.000749 0.021344 -0.043175 0.453412 0.591154 -0.006249 24 H 0.017423 -0.062096 0.399427 -0.025642 -0.006249 0.590831 25 H -0.076917 0.437568 -0.070201 0.021410 -0.000443 -0.005611 26 H 0.433665 -0.083384 0.028303 -0.013129 0.000104 -0.000419 27 H -0.138929 0.026864 -0.024355 0.080954 -0.000388 0.000096 28 H 0.007862 -0.001653 -0.007181 0.098830 0.008193 -0.000061 29 H -0.002510 0.000621 -0.003579 0.040050 -0.000284 -0.000004 30 H -0.012699 0.000814 0.001097 -0.016374 0.000313 0.000005 25 26 27 28 29 30 1 C -0.000823 0.000564 -0.030529 -0.002690 0.314285 0.472840 2 C 0.000883 -0.000259 0.036933 0.485408 -0.062902 -0.054942 3 O 0.000005 0.000036 0.002781 -0.039155 0.010883 0.005614 4 N 0.000009 0.000109 -0.012686 -0.014498 -0.016101 0.004363 5 C -0.000026 -0.001242 0.052871 0.117896 0.055320 -0.044938 6 C -0.000000 -0.000034 0.001183 0.001261 -0.002708 -0.001446 7 C 0.000001 -0.000016 -0.001139 -0.001932 -0.000643 0.011253 8 C 0.000000 0.000001 -0.000245 -0.000305 -0.003377 0.002487 9 C -0.000000 -0.000000 0.000004 0.000018 0.001181 0.000015 10 C -0.000000 -0.000003 0.000620 0.001520 0.014866 -0.007860 11 C -0.000006 -0.000006 0.003585 0.009074 0.027953 -0.006906 12 H 0.000000 -0.000000 -0.000005 -0.000007 -0.000317 -0.000405 13 H -0.000000 -0.000000 -0.000000 0.000000 0.000010 0.000008 14 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 H -0.000000 0.000000 -0.000001 0.000017 -0.000016 0.000033 17 C -0.005085 0.034471 -0.025772 -0.305783 0.005853 -0.054742 18 C 0.029809 -0.063298 0.372460 -0.070613 -0.030682 0.043912 19 C -0.076917 0.433665 -0.138929 0.007862 -0.002510 -0.012699 20 C 0.437568 -0.083384 0.026864 -0.001653 0.000621 0.000814 21 C -0.070201 0.028303 -0.024355 -0.007181 -0.003579 0.001097 22 C 0.021410 -0.013129 0.080954 0.098830 0.040050 -0.016374 23 H -0.000443 0.000104 -0.000388 0.008193 -0.000284 0.000313 24 H -0.005611 -0.000419 0.000096 -0.000061 -0.000004 0.000005 25 H 0.590459 -0.005626 -0.000398 -0.000003 -0.000000 0.000001 26 H -0.005626 0.588721 -0.005633 0.000027 -0.000002 0.000046 27 H -0.000398 -0.005633 0.552760 -0.000079 -0.000017 0.000350 28 H -0.000003 0.000027 -0.000079 0.628216 -0.015513 0.008525 29 H -0.000000 -0.000002 -0.000017 -0.015513 0.586241 -0.048291 30 H 0.000001 0.000046 0.000350 0.008525 -0.048291 0.563980 Mulliken charges: 1 1 C -0.584852 2 C 0.166348 3 O 0.047438 4 N -0.563134 5 C 0.716219 6 C 0.647157 7 C 0.012587 8 C -0.183100 9 C -0.150745 10 C -0.150316 11 C -0.934159 12 H 0.092200 13 H 0.085046 14 H 0.087207 15 H 0.088051 16 H 0.123403 17 C 0.918659 18 C -0.349739 19 C -0.411233 20 C -0.052317 21 C -0.173050 22 C -0.229561 23 H 0.076281 24 H 0.085638 25 H 0.084995 26 H 0.087004 27 H 0.108717 28 H 0.092625 29 H 0.129683 30 H 0.132948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.322221 2 C 0.258972 3 O 0.047438 4 N -0.563134 5 C 0.716219 6 C 0.647157 7 C 0.135990 8 C -0.095048 9 C -0.063538 10 C -0.065271 11 C -0.841959 17 C 0.918659 18 C -0.241022 19 C -0.324229 20 C 0.032678 21 C -0.087412 22 C -0.153279 Electronic spatial extent (au): = 5598.6869 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1053 Y= -3.2285 Z= -0.3829 Tot= 3.2528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1146 YY= -104.1171 ZZ= -96.5948 XY= -1.9241 XZ= -1.3363 YZ= 2.8140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4942 YY= -8.5083 ZZ= -0.9860 XY= -1.9241 XZ= -1.3363 YZ= 2.8140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4337 YYY= -8.7844 ZZZ= -5.1638 XYY= -23.5396 XXY= -16.3712 XXZ= 17.6300 XZZ= 29.5472 YZZ= 4.2717 YYZ= -0.5153 XYZ= 2.1235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6119.4555 YYYY= -680.7214 ZZZZ= -445.7309 XXXY= -106.4089 XXXZ= -53.5226 YYYX= 28.3691 YYYZ= 6.7155 ZZZX= 19.6563 ZZZY= 5.9946 XXYY= -1213.4493 XXZZ= -1205.0841 YYZZ= -199.1046 XXYZ= 21.3470 YYXZ= -11.4876 ZZXY= -8.0289 N-N= 1.064072974059D+03 E-N=-3.778008925648D+03 KE= 7.065934215905D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C15H13N1O1\BESSELMAN\06-A pr-2024\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C15H13ON 3,5- diphenyl-isoxazoline\\0,1\C\C,1,1.537307512\O,2,1.461364939,1,103.8800 862\N,3,1.392265072,2,109.717388,1,-13.43102459,0\C,4,1.280715943,3,11 0.6393604,2,8.07517282,0\C,5,1.46721489,4,121.6532434,3,178.8150482,0\ C,6,1.40341753,5,120.9778485,4,3.98376617,0\C,7,1.385128182,6,120.4325 478,5,-179.7924568,0\C,8,1.39487149,7,120.4472519,6,0.00217447,0\C,9,1 .388839526,8,119.6084525,7,-0.03386197,0\C,10,1.391318553,9,120.139352 6,8,-0.04570664,0\H,11,1.083068348,10,119.2452475,9,179.9764065,0\H,10 ,1.083474946,9,120.1732747,8,179.9995829,0\H,9,1.083409923,8,120.17816 34,7,-179.9578059,0\H,8,1.08359647,7,119.6139811,6,-179.9482652,0\H,7, 1.082046549,6,119.0317632,5,0.25339886,0\C,2,1.506555505,1,116.0445312 ,5,134.0790274,0\C,17,1.396137466,2,120.9280737,1,-74.20470702,0\C,18, 1.389366848,17,120.3666624,2,177.9556776,0\C,19,1.392574768,18,120.277 4565,17,-0.10932371,0\C,20,1.390004837,19,119.6700511,18,0.42555713,0\ C,21,1.391750383,20,119.9946671,19,-0.0635618,0\H,22,1.084920473,21,11 9.7232501,20,179.1101033,0\H,21,1.083575842,20,120.1637489,19,179.3313 612,0\H,20,1.083483138,19,120.155499,18,179.8962972,0\H,19,1.083653077 ,18,119.721449,17,179.5223828,0\H,18,1.083232298,17,119.5087915,2,-3.3 4957018,0\H,2,1.094223415,1,110.1109562,5,-100.8680395,0\H,1,1.0904070 58,2,112.1846668,3,133.2639224,0\H,1,1.094024786,2,112.4980575,3,-105. 1197719,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-709.5508738\RMSD=6.1 74e-09\Dipole=-0.9888905,0.0889343,-0.8074516\Quadrupole=1.1278627,-0. 8884804,-0.2393823,0.122907,-6.252082,3.5264893\PG=C01 [X(C15H13N1O1)] \\@ The archive entry for this job was punched. JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 55 minutes 54.1 seconds. Elapsed time: 0 days 0 hours 56 minutes 4.9 seconds. File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 08:48:29 2024.