Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672887/Gau-21940.inp" -scrdir="/scratch/webmo-13362/672887/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21941. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ------------------------------------------ C9H11O2N UW-Bootcamp ethyl 4-aminobenzoate ------------------------------------------ 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 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 6 A14 7 D13 0 O 3 B16 4 A15 5 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.44466 B2 1.35396 B3 1.47974 B4 1.39851 B5 1.38173 B6 1.40327 B7 1.40257 B8 1.39865 B9 1.08152 B10 1.08464 B11 1.38762 B12 1.00868 B13 1.00871 B14 1.08462 B15 1.08247 B16 1.21193 B17 1.51343 B18 1.09241 B19 1.09163 B20 1.09165 B21 1.0914 B22 1.0914 A1 115.92624 A2 112.71059 A3 118.48412 A4 120.97804 A5 120.4764 A6 118.60248 A7 118.55522 A8 119.49284 A9 119.90501 A10 120.65203 A11 116.39805 A12 116.35616 A13 119.53054 A14 120.47403 A15 124.56436 A16 107.69234 A17 109.65384 A18 111.07862 A19 111.0823 A20 108.69009 A21 108.68233 D1 -179.95028 D2 179.91201 D3 179.91403 D4 -0.08088 D5 0.15147 D6 -0.00817 D7 179.94722 D8 -179.75204 D9 177.43631 D10 159.83392 D11 22.7823 D12 -179.67502 D13 179.84716 D14 -0.08927 D15 -179.99266 D16 -179.98861 D17 -60.39372 D18 60.41508 D19 -58.43544 D20 58.46219 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 1.444660 3 6 0 1.217696 0.000000 2.036631 4 6 0 1.134692 -0.001185 3.514036 5 6 0 2.324560 -0.003194 4.248905 6 6 0 2.307158 -0.002594 5.630523 7 6 0 1.088907 0.001765 6.326949 8 6 0 -0.105157 0.002226 5.591132 9 6 0 -0.079673 0.001283 4.207966 10 1 0 -1.009017 0.003726 3.654797 11 1 0 -1.055182 0.000074 6.114484 12 7 0 1.066406 -0.051012 7.713380 13 1 0 0.219365 0.265254 8.160520 14 1 0 1.901047 0.259792 8.186958 15 1 0 3.239616 -0.008362 6.184508 16 1 0 3.264334 -0.004068 3.711728 17 8 0 2.252707 0.000907 1.406129 18 6 0 -1.441851 0.000185 -0.459941 19 1 0 -1.479243 -0.000015 -1.551715 20 1 0 -1.968930 -0.885348 -0.099837 21 1 0 -1.968669 0.886031 -0.100178 22 1 0 0.541178 0.880893 -0.349740 23 1 0 0.540789 -0.881182 -0.349598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444660 0.000000 3 C 2.372899 1.353962 0.000000 4 C 3.692692 2.360052 1.479735 0.000000 5 C 4.843220 3.642441 2.473725 1.398507 0.000000 6 C 6.084881 4.779585 3.755396 2.419545 1.381728 7 C 6.419969 5.002246 4.292251 2.813287 2.417670 8 C 5.592122 4.147806 3.792681 2.419001 2.775811 9 C 4.208720 2.764454 2.529400 1.398652 2.404585 10 H 3.791526 2.429575 2.752586 2.148331 3.386110 11 H 6.204863 4.787553 4.668497 3.399688 3.860447 12 N 7.786915 6.358983 5.678994 4.200194 3.686166 13 H 8.167776 6.724675 6.210398 4.743272 4.450241 14 H 8.408790 7.009996 6.193624 4.742531 3.969481 15 H 6.981642 5.741197 4.614446 3.400320 2.141007 16 H 4.942956 3.974354 2.644748 2.138800 1.082467 17 O 2.655539 2.253037 1.211932 2.386050 2.843687 18 C 1.513433 2.388816 3.647748 4.736145 6.029850 19 H 2.143823 3.341620 4.488843 5.700394 6.936578 20 H 2.161132 2.654430 3.937375 4.845028 6.174448 21 H 2.161190 2.654662 3.937503 4.845673 6.175521 22 H 1.091404 2.070921 2.632188 4.007378 5.010948 23 H 1.091400 2.070821 2.632257 4.006843 5.009884 6 7 8 9 10 6 C 0.000000 7 C 1.403269 0.000000 8 C 2.412642 1.402575 0.000000 9 C 2.778605 2.419848 1.383401 0.000000 10 H 3.860123 3.397305 2.136904 1.081518 0.000000 11 H 3.396992 2.154590 1.084642 2.141596 2.460123 12 N 2.424892 1.387618 2.424733 3.688381 4.558779 13 H 3.291126 2.046342 2.603124 3.972630 4.677484 14 H 2.601755 2.045918 3.290821 4.452241 5.392079 15 H 1.084625 2.155445 3.397016 3.863223 4.944741 16 H 2.144286 3.401749 3.858195 3.380630 4.273737 17 O 4.224747 5.056570 4.803517 3.645584 3.961737 18 C 7.151841 7.243384 6.196954 4.862601 4.137442 19 H 8.119199 8.286660 7.273815 5.927286 5.227705 20 H 7.204249 7.172232 6.053806 4.786708 3.976074 21 H 7.205088 7.172075 6.053495 4.786563 3.974825 22 H 6.297839 6.756555 6.040179 4.683145 4.382789 23 H 6.297129 6.756945 6.040690 4.683494 4.384079 11 12 13 14 15 11 H 0.000000 12 N 2.657106 0.000000 13 H 2.425088 1.008681 0.000000 14 H 3.619653 1.008712 1.681899 0.000000 15 H 4.295377 2.657463 3.619587 2.423526 0.000000 16 H 4.942820 4.565776 5.397789 4.685707 2.472907 17 O 5.754193 6.418054 7.058765 6.794874 4.879240 18 C 6.585786 8.549687 8.783066 9.274223 8.128032 19 H 7.677919 9.608585 9.863222 10.311916 9.061835 20 H 6.343240 8.423523 8.622414 9.217322 8.209205 21 H 6.343611 8.434537 8.568080 9.167524 8.211178 22 H 6.716427 8.133769 8.538565 8.666615 7.125218 23 H 6.716257 8.122627 8.593006 8.719226 7.123203 16 17 18 19 20 16 H 0.000000 17 O 2.517776 0.000000 18 C 6.288960 4.139080 0.000000 19 H 7.085574 4.761963 1.092414 0.000000 20 H 6.533890 4.568982 1.091629 1.769621 0.000000 21 H 6.535076 4.568634 1.091646 1.769626 1.771379 22 H 4.969331 2.605145 2.172601 2.510546 3.079399 23 H 4.968037 2.606017 2.172521 2.510393 2.522120 21 22 23 21 H 0.000000 22 H 2.522229 0.000000 23 H 3.079389 1.762075 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.457576 0.016751 0.003118 2 8 0 -2.049270 -0.305288 0.000333 3 6 0 -1.200746 0.749804 0.001763 4 6 0 0.220976 0.339553 -0.002445 5 6 0 1.202596 1.335667 -0.003359 6 6 0 2.545568 1.010716 -0.005459 7 6 0 2.952901 -0.332133 -0.005015 8 6 0 1.969420 -1.332123 -0.005657 9 6 0 0.626740 -0.998946 -0.003879 10 1 0 -0.119675 -1.781598 -0.002332 11 1 0 2.267819 -2.374898 -0.010823 12 7 0 4.299353 -0.662995 -0.060512 13 1 0 4.546864 -1.589182 0.253102 14 1 0 4.947510 0.044300 0.251140 15 1 0 3.293468 1.796230 -0.010326 16 1 0 0.888430 2.371539 -0.001213 17 8 0 -1.584655 1.899315 0.006071 18 6 0 -4.227361 -1.286287 0.001145 19 1 0 -5.299997 -1.079362 0.002971 20 1 0 -3.995063 -1.878171 -0.886191 21 1 0 -3.992842 -1.882248 0.885182 22 1 0 -3.676634 0.620081 0.885824 23 1 0 -3.679065 0.624055 -0.876245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045572 0.4408134 0.3788835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0264253878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 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. SCF Done: E(RB3LYP) = -554.980892998 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 390 NBasis= 390 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 390 NOA= 44 NOB= 44 NVA= 346 NVB= 346 **** Warning!!: The largest alpha MO coefficient is 0.18324146D+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= 23 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= 5.07D-13 3.33D-08 XBig12= 1.17D+02 3.83D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.07D-13 3.33D-08 XBig12= 2.45D-01 1.70D-01. 3 vectors produced by pass 2 Test12= 5.07D-13 3.33D-08 XBig12= 7.98D-04 1.47D-02. 3 vectors produced by pass 3 Test12= 5.07D-13 3.33D-08 XBig12= 3.22D-06 7.92D-04. 3 vectors produced by pass 4 Test12= 5.07D-13 3.33D-08 XBig12= 9.79D-09 4.33D-05. 3 vectors produced by pass 5 Test12= 5.07D-13 3.33D-08 XBig12= 2.79D-11 1.91D-06. 3 vectors produced by pass 6 Test12= 5.07D-13 3.33D-08 XBig12= 6.70D-14 6.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 = 118.6503 Anisotropy = 58.2383 XX= 155.4331 YX= -16.1164 ZX= -0.0993 XY= -4.7439 YY= 104.2136 ZY= 0.0082 XZ= -0.1035 YZ= -0.0062 ZZ= 96.3041 Eigenvalues: 96.3039 102.1712 157.4758 2 O Isotropic = 120.1233 Anisotropy = 155.7253 XX= 74.6546 YX= 80.8080 ZX= 0.4649 XY= 187.8323 YY= 103.0852 ZY= -0.4970 XZ= 0.6328 YZ= -0.6025 ZZ= 182.6302 Eigenvalues: -46.2030 182.6328 223.9401 3 C Isotropic = 11.1872 Anisotropy = 80.9830 XX= -63.7045 YX= -27.3981 ZX= 0.2017 XY= -60.1606 YY= 32.0905 ZY= -0.0077 XZ= -0.0727 YZ= -0.0924 ZZ= 65.1755 Eigenvalues: -80.6977 49.0834 65.1758 4 C Isotropic = 57.2238 Anisotropy = 149.6841 XX= -21.0048 YX= 20.1810 ZX= 0.3078 XY= 16.2817 YY= 35.6639 ZY= -0.0995 XZ= -1.1054 YZ= 0.3757 ZZ= 157.0122 Eigenvalues: -26.3644 41.0225 157.0132 5 C Isotropic = 44.3582 Anisotropy = 194.9498 XX= 19.9442 YX= 21.9598 ZX= 0.5193 XY= 18.1968 YY= -61.1931 ZY= -0.3379 XZ= 0.1366 YZ= -0.4388 ZZ= 174.3235 Eigenvalues: -65.8907 24.6405 174.3248 6 C Isotropic = 66.6075 Anisotropy = 138.4945 XX= 25.3313 YX= -37.8565 ZX= 1.1771 XY= -43.8368 YY= 15.6003 ZY= 0.4542 XZ= 3.4141 YZ= -0.9328 ZZ= 158.8910 Eigenvalues: -20.6797 61.5651 158.9372 7 C Isotropic = 26.2708 Anisotropy = 179.5831 XX= -62.6829 YX= 15.1403 ZX= -2.0841 XY= 15.2116 YY= -4.4874 ZY= 0.5119 XZ= -0.7633 YZ= 0.1971 ZZ= 145.9828 Eigenvalues: -66.4128 -0.7677 145.9929 8 C Isotropic = 67.3167 Anisotropy = 136.9756 XX= 57.2933 YX= 17.0248 ZX= 0.8422 XY= 23.6194 YY= -13.9293 ZY= -0.9641 XZ= 3.4722 YZ= -1.0067 ZZ= 158.5860 Eigenvalues: -19.3326 62.6489 158.6338 9 C Isotropic = 46.4477 Anisotropy = 188.6424 XX= -12.5395 YX= -48.0533 ZX= 0.5318 XY= -35.5371 YY= -20.3258 ZY= -0.0385 XZ= 0.2807 YZ= 0.2272 ZZ= 172.2085 Eigenvalues: -58.4093 25.5431 172.2094 10 H Isotropic = 23.7624 Anisotropy = 8.8584 XX= 27.7150 YX= -3.9145 ZX= 0.0517 XY= -2.7661 YY= 23.9545 ZY= 0.0146 XZ= 0.0334 YZ= 0.0130 ZZ= 19.6177 Eigenvalues: 19.6171 22.0021 29.6680 11 H Isotropic = 25.2727 Anisotropy = 6.5143 XX= 29.4104 YX= 1.3037 ZX= 0.0386 XY= 0.7140 YY= 24.6498 ZY= -0.0150 XZ= 0.0625 YZ= -0.1167 ZZ= 21.7579 Eigenvalues: 21.7556 24.4469 29.6156 12 N Isotropic = 181.6098 Anisotropy = 89.6327 XX= 234.5369 YX= -21.7885 ZX= 7.0386 XY= -21.5998 YY= 151.4912 ZY= -1.6685 XZ= -28.6667 YZ= 6.9974 ZZ= 158.8013 Eigenvalues: 146.1656 157.2989 241.3649 13 H Isotropic = 28.5485 Anisotropy = 10.2532 XX= 29.7983 YX= -5.1510 ZX= 1.6622 XY= -0.4004 YY= 33.0761 ZY= -2.1000 XZ= 2.4990 YZ= -2.4629 ZZ= 22.7710 Eigenvalues: 21.9818 28.2797 35.3840 14 H Isotropic = 28.5294 Anisotropy = 10.3633 XX= 32.7649 YX= 5.3950 ZX= 2.4291 XY= 0.6793 YY= 30.0467 ZY= 1.0830 XZ= 3.3135 YZ= 1.0172 ZZ= 22.7768 Eigenvalues: 22.0027 28.1473 35.4383 15 H Isotropic = 25.1563 Anisotropy = 6.2518 XX= 27.2857 YX= -2.7242 ZX= 0.0578 XY= -2.1217 YY= 26.4438 ZY= -0.0003 XZ= 0.0954 YZ= 0.0640 ZZ= 21.7395 Eigenvalues: 21.7372 24.4075 29.3242 16 H Isotropic = 23.5612 Anisotropy = 7.6581 XX= 28.5005 YX= 1.3417 ZX= 0.0395 XY= 0.7272 YY= 22.2177 ZY= -0.0315 XZ= 0.0145 YZ= -0.0236 ZZ= 19.9653 Eigenvalues: 19.9648 22.0522 28.6665 17 O Isotropic = -58.3515 Anisotropy = 573.4410 XX= -193.5454 YX= 14.4784 ZX= 1.1360 XY= -2.7172 YY= -305.4445 ZY= -1.9285 XZ= 1.1015 YZ= -1.5455 ZZ= 323.9354 Eigenvalues: -305.7578 -193.2392 323.9425 18 C Isotropic = 168.0159 Anisotropy = 23.0046 XX= 172.7464 YX= 4.7264 ZX= 0.0010 XY= 11.9999 YY= 176.7576 ZY= 0.0295 XZ= 0.0069 YZ= 0.0391 ZZ= 154.5437 Eigenvalues: 154.5437 166.1518 183.3523 19 H Isotropic = 30.7628 Anisotropy = 9.5212 XX= 37.0583 YX= 0.4208 ZX= -0.0048 XY= 0.9197 YY= 28.4669 ZY= 0.0018 XZ= -0.0133 YZ= 0.0002 ZZ= 26.7632 Eigenvalues: 26.7632 28.4149 37.1103 20 H Isotropic = 30.5051 Anisotropy = 7.5758 XX= 28.5889 YX= 1.2111 ZX= -0.1908 XY= 0.4253 YY= 31.6435 ZY= 4.2601 XZ= 0.0399 YZ= 3.8328 ZZ= 31.2828 Eigenvalues: 27.1407 28.8189 35.5556 21 H Isotropic = 30.5124 Anisotropy = 7.5774 XX= 28.6002 YX= 1.2009 ZX= 0.2218 XY= 0.4145 YY= 31.6867 ZY= -4.2592 XZ= -0.0366 YZ= -3.8410 ZZ= 31.2504 Eigenvalues: 27.1407 28.8326 35.5640 22 H Isotropic = 27.7210 Anisotropy = 5.7493 XX= 29.5055 YX= -0.7817 ZX= -2.6514 XY= 0.4959 YY= 27.9677 ZY= 2.8981 XZ= -2.4418 YZ= 2.9591 ZZ= 25.6897 Eigenvalues: 23.0207 28.5884 31.5538 23 H Isotropic = 27.7187 Anisotropy = 5.7587 XX= 29.5128 YX= -0.8026 ZX= 2.6588 XY= 0.4734 YY= 27.9922 ZY= -2.8949 XZ= 2.4216 YZ= -2.9488 ZZ= 25.6510 Eigenvalues: 23.0157 28.5826 31.5578 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15973 -19.09856 -14.33722 -10.29176 -10.22950 Alpha occ. eigenvalues -- -10.22413 -10.18306 -10.18058 -10.17848 -10.17686 Alpha occ. eigenvalues -- -10.17633 -10.16745 -1.09851 -1.01049 -0.93971 Alpha occ. eigenvalues -- -0.85589 -0.78220 -0.75829 -0.74739 -0.66109 Alpha occ. eigenvalues -- -0.62861 -0.61455 -0.56927 -0.54383 -0.53008 Alpha occ. eigenvalues -- -0.51384 -0.49183 -0.46809 -0.45205 -0.43991 Alpha occ. eigenvalues -- -0.43128 -0.42661 -0.41611 -0.40091 -0.39660 Alpha occ. eigenvalues -- -0.38192 -0.36500 -0.35756 -0.34673 -0.32306 Alpha occ. eigenvalues -- -0.30142 -0.27414 -0.26501 -0.22369 Alpha virt. eigenvalues -- -0.04111 -0.01983 -0.00930 0.00735 0.01717 Alpha virt. eigenvalues -- 0.02336 0.03378 0.03772 0.04542 0.04854 Alpha virt. eigenvalues -- 0.05251 0.06440 0.06875 0.07203 0.07847 Alpha virt. eigenvalues -- 0.08285 0.08458 0.08885 0.09852 0.10541 Alpha virt. eigenvalues -- 0.11163 0.11909 0.13258 0.13661 0.13991 Alpha virt. eigenvalues -- 0.14258 0.14704 0.14909 0.15657 0.16168 Alpha virt. eigenvalues -- 0.16617 0.16871 0.17128 0.18352 0.18873 Alpha virt. eigenvalues -- 0.19352 0.19657 0.19784 0.20415 0.20624 Alpha virt. eigenvalues -- 0.21081 0.21284 0.21902 0.22207 0.22648 Alpha virt. eigenvalues -- 0.22977 0.23226 0.24445 0.24536 0.24788 Alpha virt. eigenvalues -- 0.25563 0.26618 0.27279 0.27510 0.28200 Alpha virt. eigenvalues -- 0.28649 0.28967 0.29624 0.30210 0.31162 Alpha virt. eigenvalues -- 0.31805 0.32033 0.32593 0.33218 0.34995 Alpha virt. eigenvalues -- 0.36211 0.37672 0.37884 0.39485 0.39979 Alpha virt. eigenvalues -- 0.41019 0.45027 0.45868 0.47241 0.47755 Alpha virt. eigenvalues -- 0.48742 0.50324 0.50549 0.51028 0.52028 Alpha virt. eigenvalues -- 0.52209 0.52969 0.53192 0.53956 0.54227 Alpha virt. eigenvalues -- 0.55753 0.57082 0.58544 0.58828 0.59049 Alpha virt. eigenvalues -- 0.60654 0.61286 0.61673 0.62199 0.62410 Alpha virt. eigenvalues -- 0.63750 0.64547 0.65443 0.66145 0.66899 Alpha virt. eigenvalues -- 0.67481 0.67877 0.68484 0.69268 0.71001 Alpha virt. eigenvalues -- 0.71648 0.72586 0.72770 0.73424 0.75102 Alpha virt. eigenvalues -- 0.75371 0.76348 0.76920 0.78084 0.79818 Alpha virt. eigenvalues -- 0.80713 0.81853 0.82119 0.82912 0.83769 Alpha virt. eigenvalues -- 0.83903 0.84478 0.85750 0.86499 0.87031 Alpha virt. eigenvalues -- 0.87992 0.90796 0.91141 0.93414 0.94148 Alpha virt. eigenvalues -- 0.94839 0.97950 0.99960 1.01829 1.02251 Alpha virt. eigenvalues -- 1.04641 1.05099 1.09012 1.11281 1.12753 Alpha virt. eigenvalues -- 1.13549 1.14033 1.15148 1.15942 1.17245 Alpha virt. eigenvalues -- 1.18024 1.19309 1.20254 1.21978 1.22964 Alpha virt. eigenvalues -- 1.23741 1.24904 1.25514 1.26827 1.28091 Alpha virt. eigenvalues -- 1.29693 1.31874 1.33369 1.33478 1.34337 Alpha virt. eigenvalues -- 1.34697 1.37478 1.38952 1.39453 1.43273 Alpha virt. eigenvalues -- 1.44489 1.45388 1.46860 1.48234 1.49699 Alpha virt. eigenvalues -- 1.51142 1.52788 1.55451 1.56017 1.59730 Alpha virt. eigenvalues -- 1.61783 1.63162 1.65658 1.67005 1.71594 Alpha virt. eigenvalues -- 1.72080 1.72496 1.73959 1.75712 1.77271 Alpha virt. eigenvalues -- 1.78153 1.79561 1.80432 1.81257 1.84588 Alpha virt. eigenvalues -- 1.86132 1.88071 1.91822 1.92553 1.96212 Alpha virt. eigenvalues -- 1.98837 2.00487 2.02924 2.08604 2.11864 Alpha virt. eigenvalues -- 2.12859 2.14043 2.16420 2.19545 2.21705 Alpha virt. eigenvalues -- 2.22122 2.24660 2.27616 2.30130 2.31062 Alpha virt. eigenvalues -- 2.31986 2.36766 2.39084 2.39198 2.46440 Alpha virt. eigenvalues -- 2.49437 2.49533 2.53377 2.55511 2.57199 Alpha virt. eigenvalues -- 2.58813 2.59706 2.64394 2.64863 2.66759 Alpha virt. eigenvalues -- 2.68539 2.69941 2.73176 2.73819 2.76418 Alpha virt. eigenvalues -- 2.77105 2.78534 2.78847 2.79921 2.81769 Alpha virt. eigenvalues -- 2.82231 2.83317 2.85223 2.89384 2.91398 Alpha virt. eigenvalues -- 2.94408 2.95014 3.05732 3.06519 3.10844 Alpha virt. eigenvalues -- 3.11420 3.11933 3.13832 3.14200 3.17293 Alpha virt. eigenvalues -- 3.19922 3.22302 3.23238 3.24279 3.30590 Alpha virt. eigenvalues -- 3.30896 3.31496 3.33865 3.35968 3.36429 Alpha virt. eigenvalues -- 3.37601 3.38062 3.40514 3.40832 3.42462 Alpha virt. eigenvalues -- 3.42577 3.44337 3.45567 3.46579 3.47519 Alpha virt. eigenvalues -- 3.51835 3.53682 3.55353 3.55942 3.57536 Alpha virt. eigenvalues -- 3.58561 3.59565 3.60210 3.62460 3.64605 Alpha virt. eigenvalues -- 3.64940 3.65189 3.67820 3.71411 3.74178 Alpha virt. eigenvalues -- 3.78788 3.79277 3.79938 3.82790 3.87758 Alpha virt. eigenvalues -- 3.91816 3.92707 3.94677 3.97235 3.97735 Alpha virt. eigenvalues -- 4.03445 4.04279 4.08294 4.11360 4.16600 Alpha virt. eigenvalues -- 4.20350 4.20810 4.23038 4.23743 4.36233 Alpha virt. eigenvalues -- 4.50817 4.54075 4.66165 4.80636 4.82954 Alpha virt. eigenvalues -- 4.86400 4.97535 5.01342 5.02003 5.05165 Alpha virt. eigenvalues -- 5.08668 5.11755 5.29970 5.34749 5.38126 Alpha virt. eigenvalues -- 5.40737 5.47024 5.87569 6.14378 6.78799 Alpha virt. eigenvalues -- 6.92301 6.95386 7.02451 7.07727 7.13212 Alpha virt. eigenvalues -- 7.24956 7.30098 7.48981 7.54894 23.71199 Alpha virt. eigenvalues -- 23.92852 23.97824 24.03503 24.05099 24.05985 Alpha virt. eigenvalues -- 24.17087 24.18209 24.24673 35.70276 50.03012 Alpha virt. eigenvalues -- 50.08705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219024 0.211792 0.044968 -0.354308 -0.025398 -0.005264 2 O 0.211792 8.538861 0.183818 -0.343751 -0.117043 -0.029975 3 C 0.044968 0.183818 8.769886 -3.913988 0.119177 0.335894 4 C -0.354308 -0.343751 -3.913988 10.495900 -0.416444 0.174808 5 C -0.025398 -0.117043 0.119177 -0.416444 8.631693 -2.010821 6 C -0.005264 -0.029975 0.335894 0.174808 -2.010821 7.770066 7 C -0.002297 0.015898 -0.329332 -0.470474 0.817673 -0.384207 8 C -0.011291 0.094995 0.610698 -0.198960 -1.447510 1.166252 9 C 0.043719 0.177519 -0.483784 -0.043203 0.584557 -1.238148 10 H -0.000245 0.002476 -0.029244 -0.058823 0.009896 -0.003770 11 H 0.000258 0.000272 0.005230 0.035750 0.000226 -0.023538 12 N 0.000088 -0.000044 0.029386 0.013780 -0.008176 -0.063389 13 H 0.000005 0.000002 0.000747 0.001617 -0.001923 0.031890 14 H -0.000002 -0.000001 -0.000705 0.000841 0.002456 -0.028125 15 H 0.000027 0.000046 0.001856 0.046352 0.015850 0.451680 16 H 0.002299 0.000807 0.026909 -0.122089 0.485374 -0.108798 17 O -0.068963 -0.102804 0.361109 0.005600 -0.076991 0.027061 18 C 0.057504 -0.077143 0.139908 -0.113339 0.017361 -0.000741 19 H -0.051075 0.011404 0.005894 0.002976 0.000254 0.000039 20 H -0.035558 -0.000453 -0.007849 0.005375 0.000226 -0.000161 21 H -0.035104 -0.000454 -0.008872 0.006610 0.000184 -0.000177 22 H 0.429735 -0.041415 -0.019712 0.026590 -0.000427 -0.001226 23 H 0.430114 -0.041346 -0.025287 0.033565 -0.001063 -0.001468 7 8 9 10 11 12 1 C -0.002297 -0.011291 0.043719 -0.000245 0.000258 0.000088 2 O 0.015898 0.094995 0.177519 0.002476 0.000272 -0.000044 3 C -0.329332 0.610698 -0.483784 -0.029244 0.005230 0.029386 4 C -0.470474 -0.198960 -0.043203 -0.058823 0.035750 0.013780 5 C 0.817673 -1.447510 0.584557 0.009896 0.000226 -0.008176 6 C -0.384207 1.166252 -1.238148 -0.003770 -0.023538 -0.063389 7 C 5.848706 -0.495154 0.807143 0.041335 -0.139421 0.157076 8 C -0.495154 9.790375 -3.723393 -0.067120 0.417954 -0.044867 9 C 0.807143 -3.723393 9.936603 0.445798 0.041299 -0.006217 10 H 0.041335 -0.067120 0.445798 0.555837 -0.006732 -0.001003 11 H -0.139421 0.417954 0.041299 -0.006732 0.596554 -0.006803 12 N 0.157076 -0.044867 -0.006217 -0.001003 -0.006803 6.693288 13 H -0.022678 -0.032888 0.005301 -0.000044 0.006995 0.365029 14 H -0.020643 0.034708 -0.006039 0.000035 -0.000136 0.364495 15 H -0.152993 -0.017025 -0.007272 0.000087 -0.000360 -0.006869 16 H 0.047601 -0.015523 0.022046 -0.000411 0.000093 -0.000889 17 O -0.001691 0.031087 0.009229 -0.000046 0.000002 -0.000076 18 C 0.002218 0.005025 0.017244 0.000294 -0.000036 0.000014 19 H -0.000033 0.000136 -0.001643 -0.000012 -0.000000 0.000000 20 H 0.000102 -0.001072 -0.001611 0.000051 0.000000 0.000000 21 H 0.000146 -0.001226 -0.001404 0.000047 0.000000 -0.000000 22 H 0.000267 -0.001639 -0.003114 -0.000040 0.000000 0.000000 23 H 0.000442 -0.002292 -0.002539 -0.000047 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000005 -0.000002 0.000027 0.002299 -0.068963 0.057504 2 O 0.000002 -0.000001 0.000046 0.000807 -0.102804 -0.077143 3 C 0.000747 -0.000705 0.001856 0.026909 0.361109 0.139908 4 C 0.001617 0.000841 0.046352 -0.122089 0.005600 -0.113339 5 C -0.001923 0.002456 0.015850 0.485374 -0.076991 0.017361 6 C 0.031890 -0.028125 0.451680 -0.108798 0.027061 -0.000741 7 C -0.022678 -0.020643 -0.152993 0.047601 -0.001691 0.002218 8 C -0.032888 0.034708 -0.017025 -0.015523 0.031087 0.005025 9 C 0.005301 -0.006039 -0.007272 0.022046 0.009229 0.017244 10 H -0.000044 0.000035 0.000087 -0.000411 -0.000046 0.000294 11 H 0.006995 -0.000136 -0.000360 0.000093 0.000002 -0.000036 12 N 0.365029 0.364495 -0.006869 -0.000889 -0.000076 0.000014 13 H 0.457774 -0.035500 -0.000128 0.000031 -0.000000 -0.000000 14 H -0.035500 0.457572 0.007024 -0.000041 0.000002 0.000000 15 H -0.000128 0.007024 0.593314 -0.005967 0.000051 0.000004 16 H 0.000031 -0.000041 -0.005967 0.540599 0.008169 -0.000205 17 O -0.000000 0.000002 0.000051 0.008169 8.286264 0.006665 18 C -0.000000 0.000000 0.000004 -0.000205 0.006665 5.283755 19 H -0.000000 -0.000000 -0.000000 -0.000000 0.000527 0.409866 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000212 0.420054 21 H 0.000000 -0.000000 0.000000 0.000000 -0.000210 0.419190 22 H -0.000000 0.000000 0.000000 0.000007 -0.001718 -0.038336 23 H 0.000000 -0.000000 0.000000 0.000007 -0.001717 -0.039267 19 20 21 22 23 1 C -0.051075 -0.035558 -0.035104 0.429735 0.430114 2 O 0.011404 -0.000453 -0.000454 -0.041415 -0.041346 3 C 0.005894 -0.007849 -0.008872 -0.019712 -0.025287 4 C 0.002976 0.005375 0.006610 0.026590 0.033565 5 C 0.000254 0.000226 0.000184 -0.000427 -0.001063 6 C 0.000039 -0.000161 -0.000177 -0.001226 -0.001468 7 C -0.000033 0.000102 0.000146 0.000267 0.000442 8 C 0.000136 -0.001072 -0.001226 -0.001639 -0.002292 9 C -0.001643 -0.001611 -0.001404 -0.003114 -0.002539 10 H -0.000012 0.000051 0.000047 -0.000040 -0.000047 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 -0.000000 0.000000 -0.000001 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 0.000007 0.000007 17 O 0.000527 -0.000212 -0.000210 -0.001718 -0.001717 18 C 0.409866 0.420054 0.419190 -0.038336 -0.039267 19 H 0.556028 -0.027254 -0.027318 -0.003420 -0.003423 20 H -0.027254 0.558806 -0.033886 0.006933 -0.007609 21 H -0.027318 -0.033886 0.559497 -0.007637 0.006941 22 H -0.003420 0.006933 -0.007637 0.568412 -0.043035 23 H -0.003423 -0.007609 0.006941 -0.043035 0.568018 Mulliken charges: 1 1 C 0.149971 2 O -0.483461 3 C 0.183295 4 C 1.185616 5 C -0.579131 6 C -0.057883 7 C 0.280316 8 C -0.091270 9 C -0.572092 10 H 0.111682 11 H 0.072393 12 N -0.484823 13 H 0.223772 14 H 0.224058 15 H 0.074323 16 H 0.119978 17 O -0.481336 18 C -0.510038 19 H 0.127053 20 H 0.124118 21 H 0.123674 22 H 0.129777 23 H 0.130007 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409755 2 O -0.483461 3 C 0.183295 4 C 1.185616 5 C -0.459153 6 C 0.016440 7 C 0.280316 8 C -0.018877 9 C -0.460410 12 N -0.036993 17 O -0.481336 18 C -0.135192 Electronic spatial extent (au): = 2854.7837 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2906 Y= -2.5150 Z= 0.8567 Tot= 3.5080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0256 YY= -71.8842 ZZ= -74.4405 XY= 2.9311 XZ= 4.5704 YZ= -0.8038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0911 YY= -6.7674 ZZ= -9.3238 XY= 2.9311 XZ= 4.5704 YZ= -0.8038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.4909 YYY= -16.2635 ZZZ= 0.6206 XYY= 24.7168 XXY= -12.5688 XXZ= 23.0514 XZZ= -15.1764 YZZ= 2.0142 YYZ= 1.1020 XYZ= -3.7215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2554.6956 YYYY= -589.6058 ZZZZ= -96.5100 XXXY= -29.5658 XXXZ= 116.2393 YYYX= -6.5636 YYYZ= -2.3202 ZZZX= 3.5117 ZZZY= -0.5908 XXYY= -583.3605 XXZZ= -568.4602 YYZZ= -119.5426 XXYZ= -17.9436 YYXZ= 6.1968 ZZXY= -2.1504 N-N= 6.630264253878D+02 E-N=-2.621036194769D+03 KE= 5.527482261103D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C9H11N1O2\BESSELMAN\25-De c-2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C9H11O2N UW-Bo otcamp ethyl 4-aminobenzoate\\0,1\C\O,1,1.444660051\C,2,1.353962389,1, 115.9262378\C,3,1.479735461,2,112.7105878,1,-179.9502762,0\C,4,1.39850 6976,3,118.4841157,2,179.9120123,0\C,5,1.38172767,4,120.9780386,3,179. 9140302,0\C,6,1.403268972,5,120.4764014,4,-0.08088289,0\C,7,1.40257452 2,6,118.6024809,5,0.15146518,0\C,4,1.398651512,5,118.5552204,6,-0.0081 7039,0\H,9,1.08151833,4,119.4928358,5,179.9472175,0\H,8,1.084642038,9, 119.9050056,4,-179.7520353,0\N,7,1.387617587,6,120.6520301,5,177.43630 83,0\H,12,1.008681216,7,116.3980516,6,159.8339184,0\H,12,1.008712389,7 ,116.3561593,6,22.78230186,0\H,6,1.084624517,7,119.5305416,8,-179.6750 244,0\H,5,1.082467404,6,120.4740287,7,179.8471644,0\O,3,1.211932431,4, 124.5643561,5,-0.08926524,0\C,1,1.51343347,2,107.6923352,3,-179.992655 1,0\H,18,1.092414426,1,109.6538445,2,-179.9886078,0\H,18,1.091629153,1 ,111.0786235,2,-60.39371758,0\H,18,1.091645589,1,111.0823004,2,60.4150 7899,0\H,1,1.091404315,2,108.6900903,3,-58.43543555,0\H,1,1.09140039,2 ,108.6823348,3,58.46218979,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-5 54.980893\RMSD=7.319e-09\Dipole=-0.762987,0.3407744,1.0984237\Quadrupo le=-3.2390025,-6.9194123,10.1584148,0.178039,5.6626805,3.4666611\PG=C0 1 [X(C9H11N1O2)]\\@ The archive entry for this job was punched. YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 44 minutes 14.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 50.6 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:04:19 2021.