Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556280/Gau-8780.inp" -scrdir="/scratch/webmo-13362/556280/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8781. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------------------------- C9H9O4N ethyl ortho nitrobenzoate --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 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 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 11 A15 12 D14 0 N 9 B17 10 A16 11 D15 0 O 18 B18 9 A17 10 D16 0 O 18 B19 9 A18 10 D17 0 O 7 B20 8 A19 9 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.51628 B2 1.09534 B3 1.09485 B4 1.09447 B5 1.45116 B6 1.34509 B7 1.50417 B8 1.40115 B9 1.39127 B10 1.3941 B11 1.3949 B12 1.39856 B13 1.08484 B14 1.08604 B15 1.08569 B16 1.08351 B17 1.47428 B18 1.22834 B19 1.22955 B20 1.20991 B21 1.09394 B22 1.09465 A1 109.67749 A2 111.07146 A3 110.91819 A4 107.42013 A5 115.52212 A6 111.08195 A7 122.68972 A8 122.02962 A9 119.26689 A10 119.83716 A11 117.72824 A12 118.74743 A13 119.65598 A14 119.69993 A15 121.74047 A16 117.08789 A17 117.38133 A18 117.28832 A19 123.92397 A20 112.31078 A21 112.31247 D1 119.68299 D2 -119.65367 D3 179.85295 D4 -178.60041 D5 -177.66062 D6 -135.94246 D7 -171.40446 D8 -1.16971 D9 -0.01105 D10 1.6209 D11 179.92294 D12 -179.89227 D13 -179.43311 D14 179.03903 D15 174.83721 D16 -145.0787 D17 32.42284 D18 48.06559 D19 60.83881 D20 -60.80642 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 1.516276 3 1 0 1.031378 0.000000 1.885106 4 1 0 -0.505918 0.887580 1.909910 5 1 0 -0.505806 -0.888440 1.907039 6 8 0 -1.384602 -0.003554 -0.434444 7 6 0 -1.574205 -0.033688 -1.765762 8 6 0 -3.038507 0.022657 -2.105148 9 6 0 -3.622210 -0.800403 -3.077300 10 6 0 -4.933599 -0.620513 -3.505691 11 6 0 -5.703435 0.393050 -2.936877 12 6 0 -5.153788 1.211138 -1.949773 13 6 0 -3.831958 1.026665 -1.540898 14 1 0 -3.397070 1.672696 -0.785660 15 1 0 -5.750841 1.998381 -1.498926 16 1 0 -6.730551 0.533750 -3.259322 17 1 0 -5.334068 -1.283470 -4.263383 18 7 0 -2.889918 -1.957056 -3.624469 19 8 0 -2.092749 -2.523897 -2.881480 20 8 0 -3.161576 -2.304626 -4.772162 21 8 0 -0.689139 -0.027420 -2.590690 22 1 0 0.493139 -0.883773 -0.415293 23 1 0 0.493953 0.884057 -0.415593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516276 0.000000 3 H 2.148805 1.095343 0.000000 4 H 2.165989 1.094851 1.775301 0.000000 5 H 2.163784 1.094469 1.775596 1.776023 0.000000 6 O 1.451164 2.392163 3.349221 2.657480 2.652894 7 C 2.365834 3.640196 4.485425 3.937072 3.919381 8 C 3.696577 4.727340 5.699702 4.825224 4.831389 9 C 4.819837 5.904404 6.849963 6.118238 5.879061 10 C 6.084021 7.067220 8.063912 7.155938 6.998199 11 C 6.427200 7.246670 8.292389 7.123910 7.219494 12 C 5.641808 6.327865 7.377630 6.050168 6.394291 13 C 4.255856 5.008418 6.036852 4.794785 5.159378 14 H 3.867203 4.431355 5.435260 4.030045 4.708445 15 H 6.269966 6.793904 7.838603 6.353209 6.888013 16 H 7.497225 8.269917 9.327248 8.098902 8.213486 17 H 6.948094 7.968942 8.942601 8.132284 7.844889 18 N 5.031747 6.213611 7.040032 6.663690 6.117476 19 O 4.364927 5.485428 6.233023 6.092096 5.303115 20 O 6.170931 7.406167 8.198255 7.867197 7.326010 21 O 2.680921 4.164473 4.795172 4.596324 4.583070 22 H 1.093942 2.180642 2.522418 3.089074 2.528070 23 H 1.094652 2.181207 2.522617 2.531347 3.088022 6 7 8 9 10 6 O 0.000000 7 C 1.345090 0.000000 8 C 2.351030 1.504173 0.000000 9 C 3.553386 2.549962 1.401149 0.000000 10 C 4.733770 3.828478 2.442655 1.391266 0.000000 11 C 5.007173 4.313254 2.816169 2.403237 1.394097 12 C 4.240101 3.794320 2.431263 2.768275 2.413362 13 C 2.876655 2.504468 1.398561 2.396394 2.790560 14 H 2.642573 2.682384 2.142952 3.379130 3.875346 15 H 4.919848 4.652397 3.409948 3.854287 3.399059 16 H 6.070239 5.398204 3.901861 3.387459 2.149897 17 H 5.647765 4.683656 3.410799 2.137897 1.083505 18 N 4.032172 2.980812 2.499936 1.474277 2.444808 19 O 3.583517 2.777563 2.825259 2.312580 3.476052 20 O 5.221913 4.088440 3.541802 2.312451 2.753226 21 O 2.265753 1.209912 2.399539 3.072003 4.382286 22 H 2.073900 2.611574 4.018674 4.901972 6.250548 23 H 2.077781 2.634860 4.009349 5.183135 6.424232 11 12 13 14 15 11 C 0.000000 12 C 1.394904 0.000000 13 C 2.419226 1.395867 0.000000 14 H 3.403608 2.157372 1.084836 0.000000 15 H 2.155699 1.086042 2.151303 2.480939 0.000000 16 H 1.085695 2.158693 3.405552 4.304451 2.490777 17 H 2.169509 3.407105 3.873627 4.958371 4.311203 18 N 3.729834 4.238770 3.759162 4.635854 5.324312 19 O 4.642058 4.918183 4.174745 4.868789 5.978636 20 O 4.136034 4.929036 4.689134 5.636200 5.994518 21 O 5.043789 4.677381 3.477135 3.671705 5.560274 22 H 6.810740 6.215389 4.860372 4.669735 6.961922 23 H 6.708619 5.861541 4.472153 3.987349 6.435276 16 17 18 19 20 16 H 0.000000 17 H 2.502117 0.000000 18 N 4.592157 2.614536 0.000000 19 O 5.567869 3.735568 1.228340 0.000000 20 O 4.804440 2.453842 1.229554 2.182922 0.000000 21 O 6.104149 5.094206 3.104131 2.878729 4.007173 22 H 7.891740 6.994562 4.784958 3.931781 5.861575 23 H 7.771934 7.312284 5.460714 4.938196 6.519991 21 22 23 21 O 0.000000 22 H 2.619823 0.000000 23 H 2.638473 1.767830 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] 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 -3.327951 -0.205977 0.150127 2 6 0 -4.339685 0.480687 -0.746522 3 1 0 -5.340811 0.085437 -0.543297 4 1 0 -4.353920 1.560932 -0.568850 5 1 0 -4.108084 0.306623 -1.801948 6 8 0 -2.023977 0.349620 -0.161065 7 6 0 -0.992716 -0.171177 0.527802 8 6 0 0.297946 0.513176 0.169486 9 6 0 1.486994 -0.189509 -0.066345 10 6 0 2.708131 0.458331 -0.223662 11 6 0 2.752901 1.850668 -0.169803 12 6 0 1.579490 2.575183 0.039817 13 6 0 0.364362 1.909579 0.209754 14 1 0 -0.546688 2.470271 0.389978 15 1 0 1.607581 3.660236 0.076663 16 1 0 3.700626 2.363861 -0.300890 17 1 0 3.597947 -0.134177 -0.400143 18 7 0 1.474924 -1.652523 -0.247830 19 8 0 0.473471 -2.150541 -0.755658 20 8 0 2.487341 -2.269373 0.078222 21 8 0 -1.091061 -1.022847 1.381543 22 1 0 -3.290432 -1.286378 -0.017310 23 1 0 -3.533705 -0.039788 1.212346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0630218 0.5039480 0.3715069 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 880.9661179756 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= 228 RedAO= T EigKep= 3.84D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.933232072 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 228 NBasis= 228 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 228 NOA= 51 NOB= 51 NVA= 177 NVB= 177 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= 3.01D-13 3.33D-08 XBig12= 3.23D+01 1.53D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.01D-13 3.33D-08 XBig12= 1.28D-01 1.61D-01. 3 vectors produced by pass 2 Test12= 3.01D-13 3.33D-08 XBig12= 1.13D-03 9.55D-03. 3 vectors produced by pass 3 Test12= 3.01D-13 3.33D-08 XBig12= 5.34D-06 7.73D-04. 3 vectors produced by pass 4 Test12= 3.01D-13 3.33D-08 XBig12= 2.17D-08 2.44D-05. 3 vectors produced by pass 5 Test12= 3.01D-13 3.33D-08 XBig12= 5.63D-11 1.90D-06. 3 vectors produced by pass 6 Test12= 3.01D-13 3.33D-08 XBig12= 1.57D-13 6.43D-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 = 128.1924 Anisotropy = 57.1033 XX= 158.0942 YX= 21.1399 ZX= -11.4482 XY= 14.3662 YY= 116.2538 ZY= -6.5509 XZ= -5.0289 YZ= -4.3154 ZZ= 110.2291 Eigenvalues: 106.8562 111.4597 166.2612 2 C Isotropic = 175.3530 Anisotropy = 18.9115 XX= 182.7949 YX= -0.2223 ZX= 4.2396 XY= -4.5738 YY= 170.8854 ZY= -8.3762 XZ= 8.7536 YZ= -7.3460 ZZ= 172.3786 Eigenvalues: 163.3367 174.7615 187.9606 3 H Isotropic = 31.0759 Anisotropy = 9.1747 XX= 36.8429 YX= 1.9262 ZX= -0.0621 XY= 1.5481 YY= 28.5577 ZY= -0.7138 XZ= 0.3624 YZ= -0.5822 ZZ= 27.8272 Eigenvalues: 27.3260 28.7094 37.1924 4 H Isotropic = 30.7522 Anisotropy = 7.7555 XX= 29.5191 YX= -2.1265 ZX= 1.0168 XY= -1.6600 YY= 35.3625 ZY= 0.6083 XZ= 0.9314 YZ= -0.1338 ZZ= 27.3751 Eigenvalues: 26.8902 29.4439 35.9225 5 H Isotropic = 30.6760 Anisotropy = 7.3095 XX= 29.0563 YX= -0.7732 ZX= 0.9932 XY= -0.3509 YY= 27.5783 ZY= 0.1868 XZ= 0.8119 YZ= 0.9465 ZZ= 35.3934 Eigenvalues: 27.3022 29.1768 35.5490 6 O Isotropic = 129.6975 Anisotropy = 144.8422 XX= 143.2630 YX= -47.1181 ZX= 35.5420 XY= -134.7726 YY= 110.0029 ZY= 59.2846 XZ= 123.6801 YZ= 84.6242 ZZ= 135.8267 Eigenvalues: -33.0300 195.8635 226.2590 7 C Isotropic = 32.7810 Anisotropy = 80.0621 XX= -53.7975 YX= -17.2072 ZX= -9.6203 XY= 1.5483 YY= 81.7803 ZY= 5.2807 XZ= -35.1769 YZ= 6.0811 ZZ= 70.3603 Eigenvalues: -58.0398 70.2272 86.1558 8 C Isotropic = 62.9779 Anisotropy = 151.3174 XX= 7.9350 YX= -6.8802 ZX= 35.5005 XY= -23.1136 YY= 27.1294 ZY= -1.5135 XZ= 30.9448 YZ= -31.7652 ZZ= 153.8692 Eigenvalues: -3.6239 28.7014 163.8561 9 C Isotropic = 45.0425 Anisotropy = 110.4745 XX= 47.8068 YX= 0.0682 ZX= 13.4111 XY= 4.0232 YY= -16.9640 ZY= -14.3913 XZ= 50.1284 YZ= 2.9898 ZZ= 104.2847 Eigenvalues: -17.4501 33.8855 118.6922 10 C Isotropic = 69.7504 Anisotropy = 162.2664 XX= 7.2459 YX= 14.8317 ZX= 28.7466 XY= 31.1528 YY= 29.8612 ZY= -14.7385 XZ= 32.4225 YZ= -6.7668 ZZ= 172.1441 Eigenvalues: -12.5182 43.8413 177.9280 11 C Isotropic = 66.4930 Anisotropy = 168.0048 XX= -4.6167 YX= -33.9993 ZX= 27.9521 XY= -30.9967 YY= 29.6994 ZY= -0.8325 XZ= 25.7278 YZ= 0.6233 ZZ= 174.3965 Eigenvalues: -26.8547 47.8376 178.4963 12 C Isotropic = 64.6141 Anisotropy = 173.8744 XX= 49.8914 YX= -4.9797 ZX= 20.6157 XY= -4.3626 YY= -33.2505 ZY= -7.5305 XZ= 18.9796 YZ= -7.8115 ZZ= 177.2015 Eigenvalues: -33.7205 47.0325 180.5304 13 C Isotropic = 66.2715 Anisotropy = 162.4128 XX= 4.0703 YX= 34.1853 ZX= 32.4052 XY= 24.0822 YY= 26.8475 ZY= -10.3806 XZ= 33.1291 YZ= -14.9923 ZZ= 167.8967 Eigenvalues: -22.0161 46.2839 174.5467 14 H Isotropic = 24.7856 Anisotropy = 7.7033 XX= 25.9563 YX= 3.0253 ZX= 0.1224 XY= 2.6989 YY= 27.8447 ZY= -0.0059 XZ= 0.2586 YZ= 0.3519 ZZ= 20.5557 Eigenvalues: 20.5481 23.8875 29.9211 15 H Isotropic = 24.7921 Anisotropy = 4.9688 XX= 27.9554 YX= 0.2180 ZX= -0.8142 XY= 0.3711 YY= 24.7318 ZY= 0.0964 XZ= -0.9726 YZ= -0.0210 ZZ= 21.6891 Eigenvalues: 21.5623 24.7094 28.1046 16 H Isotropic = 24.8326 Anisotropy = 4.2420 XX= 25.7870 YX= -0.9274 ZX= -0.5000 XY= -0.8688 YY= 27.1454 ZY= 0.4099 XZ= -0.6573 YZ= 0.4511 ZZ= 21.5653 Eigenvalues: 21.4702 25.3669 27.6606 17 H Isotropic = 24.3894 Anisotropy = 4.8634 XX= 25.5265 YX= 1.2862 ZX= 0.0019 XY= 1.3818 YY= 26.7170 ZY= -0.1931 XZ= -0.4074 YZ= -0.9115 ZZ= 20.9247 Eigenvalues: 20.8712 24.6654 27.6316 18 N Isotropic = -113.8409 Anisotropy = 266.7555 XX= -116.4295 YX= 12.3096 ZX= -76.0746 XY= 12.2609 YY= -241.0454 ZY= -40.1186 XZ= -96.6799 YZ= -38.3532 ZZ= 15.9523 Eigenvalues: -246.9056 -158.6131 63.9961 19 O Isotropic = -311.9320 Anisotropy = 724.4296 XX= -507.4342 YX= 100.7392 ZX= -271.0930 XY= -124.8918 YY= -418.6101 ZY= -133.1695 XZ= -400.5800 YZ= -63.8926 ZZ= -9.7518 Eigenvalues: -688.1850 -418.6320 171.0210 20 O Isotropic = -286.4930 Anisotropy = 704.0288 XX= -491.3414 YX= -16.9938 ZX= -275.6205 XY= 200.6940 YY= -416.1918 ZY= -9.7218 XZ= -293.9963 YZ= -97.0634 ZZ= 48.0542 Eigenvalues: -633.1401 -409.1984 182.8595 21 O Isotropic = -86.6231 Anisotropy = 588.6636 XX= -197.8868 YX= -56.8719 ZX= -29.5479 XY= -16.3706 YY= 12.3081 ZY= 297.8692 XZ= -86.5923 YZ= 352.7996 ZZ= -74.2905 Eigenvalues: -361.6286 -204.0600 305.8193 22 H Isotropic = 27.8161 Anisotropy = 5.7477 XX= 29.1170 YX= 2.0454 ZX= 1.2609 XY= 0.6414 YY= 30.9118 ZY= -0.2937 XZ= 1.4197 YZ= -0.2961 ZZ= 23.4196 Eigenvalues: 23.0756 28.7248 31.6479 23 H Isotropic = 27.9821 Anisotropy = 5.6785 XX= 30.0974 YX= -0.0638 ZX= -2.2548 XY= -0.3627 YY= 24.0565 ZY= -1.0692 XZ= -1.3392 YZ= -0.5268 ZZ= 29.7924 Eigenvalues: 23.9112 28.2674 31.7678 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20078 -19.18419 -19.18300 -19.14314 -14.57371 Alpha occ. eigenvalues -- -10.32888 -10.26437 -10.25017 -10.23929 -10.22737 Alpha occ. eigenvalues -- -10.22572 -10.22512 -10.22436 -10.19193 -1.22671 Alpha occ. eigenvalues -- -1.11034 -1.05448 -1.02280 -0.90032 -0.81369 Alpha occ. eigenvalues -- -0.80167 -0.77290 -0.71263 -0.67033 -0.64035 Alpha occ. eigenvalues -- -0.60796 -0.58160 -0.55982 -0.53324 -0.53172 Alpha occ. eigenvalues -- -0.51379 -0.49983 -0.49115 -0.47992 -0.46783 Alpha occ. eigenvalues -- -0.46414 -0.42709 -0.41694 -0.40429 -0.40185 Alpha occ. eigenvalues -- -0.39345 -0.38394 -0.36680 -0.35925 -0.31467 Alpha occ. eigenvalues -- -0.30727 -0.30646 -0.30068 -0.29079 -0.27928 Alpha occ. eigenvalues -- -0.27212 Alpha virt. eigenvalues -- -0.08805 -0.04427 -0.01619 0.02383 0.07075 Alpha virt. eigenvalues -- 0.09680 0.11686 0.12639 0.13181 0.14163 Alpha virt. eigenvalues -- 0.14514 0.15410 0.16282 0.17187 0.18133 Alpha virt. eigenvalues -- 0.18924 0.21958 0.23751 0.25575 0.27662 Alpha virt. eigenvalues -- 0.28298 0.29068 0.31151 0.34795 0.37171 Alpha virt. eigenvalues -- 0.39413 0.47035 0.48861 0.49365 0.50682 Alpha virt. eigenvalues -- 0.51996 0.52246 0.53146 0.53487 0.54835 Alpha virt. eigenvalues -- 0.55953 0.56034 0.57059 0.58099 0.58256 Alpha virt. eigenvalues -- 0.60451 0.61099 0.62184 0.63184 0.64710 Alpha virt. eigenvalues -- 0.66153 0.68565 0.70487 0.72065 0.72347 Alpha virt. eigenvalues -- 0.75441 0.77504 0.80028 0.80839 0.81150 Alpha virt. eigenvalues -- 0.81756 0.84035 0.85404 0.86036 0.86868 Alpha virt. eigenvalues -- 0.87532 0.88411 0.89787 0.89969 0.91333 Alpha virt. eigenvalues -- 0.92358 0.93481 0.94511 0.97559 0.98943 Alpha virt. eigenvalues -- 1.01521 1.02769 1.04544 1.05677 1.06815 Alpha virt. eigenvalues -- 1.09100 1.10876 1.12657 1.13230 1.15614 Alpha virt. eigenvalues -- 1.18469 1.19155 1.22488 1.23276 1.25165 Alpha virt. eigenvalues -- 1.32992 1.35229 1.35752 1.37310 1.41233 Alpha virt. eigenvalues -- 1.42078 1.43521 1.45110 1.46106 1.46379 Alpha virt. eigenvalues -- 1.49120 1.50410 1.55947 1.60863 1.62708 Alpha virt. eigenvalues -- 1.66185 1.68611 1.72071 1.74394 1.75518 Alpha virt. eigenvalues -- 1.76948 1.78489 1.79346 1.82141 1.83436 Alpha virt. eigenvalues -- 1.84790 1.86428 1.88268 1.89964 1.91136 Alpha virt. eigenvalues -- 1.92794 1.94822 1.96133 1.99139 2.00317 Alpha virt. eigenvalues -- 2.01939 2.03810 2.05571 2.07210 2.08783 Alpha virt. eigenvalues -- 2.10712 2.12604 2.14139 2.14268 2.17799 Alpha virt. eigenvalues -- 2.18992 2.25086 2.25243 2.27457 2.28726 Alpha virt. eigenvalues -- 2.32052 2.32939 2.35548 2.40696 2.41898 Alpha virt. eigenvalues -- 2.47657 2.54436 2.56338 2.57836 2.61409 Alpha virt. eigenvalues -- 2.62552 2.63069 2.64561 2.68598 2.68656 Alpha virt. eigenvalues -- 2.72788 2.75903 2.79029 2.81679 2.85461 Alpha virt. eigenvalues -- 2.87251 2.89841 2.96896 3.01813 3.05469 Alpha virt. eigenvalues -- 3.14152 3.23229 3.40768 3.71675 3.85492 Alpha virt. eigenvalues -- 3.89927 4.03888 4.05827 4.08917 4.11112 Alpha virt. eigenvalues -- 4.18011 4.26698 4.29386 4.37884 4.40689 Alpha virt. eigenvalues -- 4.46549 4.72027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820180 0.370213 -0.029690 -0.029513 -0.029275 0.191519 2 C 0.370213 5.092604 0.366646 0.372911 0.374722 -0.043582 3 H -0.029690 0.366646 0.557484 -0.027168 -0.026464 0.002802 4 H -0.029513 0.372911 -0.027168 0.554977 -0.030446 0.000760 5 H -0.029275 0.374722 -0.026464 -0.030446 0.543377 0.000823 6 O 0.191519 -0.043582 0.002802 0.000760 0.000823 8.284131 7 C -0.015442 0.004696 -0.000039 -0.000098 -0.000011 0.248135 8 C 0.006721 -0.000102 0.000006 -0.000017 -0.000021 -0.095444 9 C -0.000025 0.000001 -0.000000 0.000000 -0.000001 0.001119 10 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000052 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 12 C 0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000375 13 C -0.000244 -0.000053 0.000000 0.000002 0.000002 0.005358 14 H -0.000295 -0.000003 -0.000000 0.000101 -0.000002 0.007144 15 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000001 16 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 18 N -0.000020 0.000000 -0.000000 -0.000000 0.000000 0.000031 19 O -0.000077 -0.000001 -0.000000 0.000000 0.000000 -0.000895 20 O -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 21 O 0.002005 0.000907 0.000015 -0.000011 -0.000010 -0.076995 22 H 0.377055 -0.037461 -0.000282 0.004838 -0.005491 -0.033341 23 H 0.374419 -0.039743 -0.000160 -0.005592 0.004888 -0.034729 7 8 9 10 11 12 1 C -0.015442 0.006721 -0.000025 0.000002 0.000000 0.000002 2 C 0.004696 -0.000102 0.000001 -0.000000 0.000000 -0.000000 3 H -0.000039 0.000006 -0.000000 0.000000 0.000000 0.000000 4 H -0.000098 -0.000017 0.000000 -0.000000 0.000000 0.000000 5 H -0.000011 -0.000021 -0.000001 0.000000 0.000000 -0.000000 6 O 0.248135 -0.095444 0.001119 -0.000052 -0.000004 0.000375 7 C 4.442986 0.310788 -0.039435 0.006721 -0.000147 0.004814 8 C 0.310788 4.971612 0.476571 -0.050375 -0.037583 -0.024716 9 C -0.039435 0.476571 4.934876 0.479053 -0.014709 -0.047322 10 C 0.006721 -0.050375 0.479053 5.013233 0.494446 -0.026448 11 C -0.000147 -0.037583 -0.014709 0.494446 4.886469 0.535264 12 C 0.004814 -0.024716 -0.047322 -0.026448 0.535264 4.877098 13 C -0.047376 0.498538 -0.001753 -0.050455 -0.024442 0.507583 14 H -0.006317 -0.042720 0.004567 0.000551 0.004391 -0.039229 15 H -0.000130 0.004132 0.000737 0.004411 -0.041167 0.361469 16 H 0.000007 0.000799 0.003647 -0.037956 0.362210 -0.040206 17 H -0.000075 0.005234 -0.033471 0.351608 -0.036050 0.004160 18 N -0.015502 -0.041909 0.161421 -0.050440 0.004522 -0.000176 19 O 0.010268 0.000410 -0.082713 0.003929 -0.000056 -0.000013 20 O -0.000052 0.004617 -0.091103 0.004137 0.000844 -0.000010 21 O 0.533937 -0.071969 0.002020 0.000173 -0.000011 -0.000047 22 H -0.004384 -0.000105 0.000027 0.000000 -0.000000 0.000001 23 H -0.002814 0.000261 -0.000020 -0.000000 0.000000 -0.000002 13 14 15 16 17 18 1 C -0.000244 -0.000295 -0.000000 0.000000 -0.000000 -0.000020 2 C -0.000053 -0.000003 -0.000000 0.000000 0.000000 0.000000 3 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 H 0.000002 0.000101 -0.000000 -0.000000 0.000000 -0.000000 5 H 0.000002 -0.000002 0.000000 -0.000000 0.000000 0.000000 6 O 0.005358 0.007144 -0.000001 -0.000000 0.000001 0.000031 7 C -0.047376 -0.006317 -0.000130 0.000007 -0.000075 -0.015502 8 C 0.498538 -0.042720 0.004132 0.000799 0.005234 -0.041909 9 C -0.001753 0.004567 0.000737 0.003647 -0.033471 0.161421 10 C -0.050455 0.000551 0.004411 -0.037956 0.351608 -0.050440 11 C -0.024442 0.004391 -0.041167 0.362210 -0.036050 0.004522 12 C 0.507583 -0.039229 0.361469 -0.040206 0.004160 -0.000176 13 C 4.950721 0.359656 -0.038606 0.004328 0.000329 0.005203 14 H 0.359656 0.554349 -0.004909 -0.000161 0.000014 -0.000060 15 H -0.038606 -0.004909 0.567140 -0.004974 -0.000140 0.000003 16 H 0.004328 -0.000161 -0.004974 0.562536 -0.004780 -0.000081 17 H 0.000329 0.000014 -0.000140 -0.004780 0.525522 -0.010679 18 N 0.005203 -0.000060 0.000003 -0.000081 -0.010679 6.011743 19 O 0.000398 0.000005 -0.000000 0.000001 0.000187 0.288675 20 O -0.000076 0.000001 -0.000000 0.000001 0.013955 0.284528 21 O -0.000527 0.000049 0.000001 -0.000000 0.000003 0.000435 22 H 0.000054 0.000024 -0.000000 0.000000 -0.000000 0.000001 23 H -0.000023 -0.000031 0.000000 0.000000 0.000000 0.000001 19 20 21 22 23 1 C -0.000077 -0.000000 0.002005 0.377055 0.374419 2 C -0.000001 0.000000 0.000907 -0.037461 -0.039743 3 H -0.000000 0.000000 0.000015 -0.000282 -0.000160 4 H 0.000000 0.000000 -0.000011 0.004838 -0.005592 5 H 0.000000 -0.000000 -0.000010 -0.005491 0.004888 6 O -0.000895 -0.000001 -0.076995 -0.033341 -0.034729 7 C 0.010268 -0.000052 0.533937 -0.004384 -0.002814 8 C 0.000410 0.004617 -0.071969 -0.000105 0.000261 9 C -0.082713 -0.091103 0.002020 0.000027 -0.000020 10 C 0.003929 0.004137 0.000173 0.000000 -0.000000 11 C -0.000056 0.000844 -0.000011 -0.000000 0.000000 12 C -0.000013 -0.000010 -0.000047 0.000001 -0.000002 13 C 0.000398 -0.000076 -0.000527 0.000054 -0.000023 14 H 0.000005 0.000001 0.000049 0.000024 -0.000031 15 H -0.000000 -0.000000 0.000001 -0.000000 0.000000 16 H 0.000001 0.000001 -0.000000 0.000000 0.000000 17 H 0.000187 0.013955 0.000003 -0.000000 0.000000 18 N 0.288675 0.284528 0.000435 0.000001 0.000001 19 O 8.255277 -0.089718 -0.004687 0.000112 0.000002 20 O -0.089718 8.250748 -0.000115 0.000000 -0.000000 21 O -0.004687 -0.000115 8.068089 0.005951 0.005553 22 H 0.000112 0.000000 0.005951 0.562788 -0.043935 23 H 0.000002 -0.000000 0.005553 -0.043935 0.579576 Mulliken charges: 1 1 C -0.037535 2 C -0.461756 3 H 0.156851 4 H 0.159256 5 H 0.167909 6 O -0.457157 7 C 0.569472 8 C 0.085273 9 C 0.246516 10 C -0.142538 11 C -0.133976 12 C -0.112598 13 C -0.168615 14 H 0.162878 15 H 0.152035 16 H 0.154630 17 H 0.184183 18 N 0.362302 19 O -0.381104 20 O -0.377756 21 O -0.464766 22 H 0.174148 23 H 0.162349 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298962 2 C 0.022259 6 O -0.457157 7 C 0.569472 8 C 0.085273 9 C 0.246516 10 C 0.041645 11 C 0.020654 12 C 0.039436 13 C -0.005737 18 N 0.362302 19 O -0.381104 20 O -0.377756 21 O -0.464766 Electronic spatial extent (au): = 2976.5150 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8198 Y= 5.3241 Z= -0.8507 Tot= 5.4536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4159 YY= -81.5372 ZZ= -83.0889 XY= 7.2142 XZ= -1.1609 YZ= 2.1430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9314 YY= -5.1898 ZZ= -6.7415 XY= 7.2142 XZ= -1.1609 YZ= 2.1430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8784 YYY= 24.0789 ZZZ= -3.5831 XYY= -4.0191 XXY= 13.0804 XXZ= -7.3582 XZZ= -2.0323 YZZ= -6.7767 YYZ= 2.1125 XYZ= -3.7721 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2281.1440 YYYY= -1040.8170 ZZZZ= -215.5133 XXXY= 59.9046 XXXZ= -32.0891 YYYX= 40.7593 YYYZ= -1.6740 ZZZX= 0.1115 ZZZY= 7.3155 XXYY= -602.4404 XXZZ= -465.7168 YYZZ= -226.9604 XXYZ= 5.9894 YYXZ= -3.1008 ZZXY= -21.4457 N-N= 8.809661179756D+02 E-N=-3.404840812553D+03 KE= 6.975946040551D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C9H9N1O4\BESSELMAN\24-Dec-2020 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C9H9O4N ethyl ortho nitro benzoate\\0,1\C\C,1,1.516275887\H,2,1.095342974,1,109.6774943\H,2,1.09 4851239,1,111.0714624,3,119.6829919,0\H,2,1.09446852,1,110.918187,3,-1 19.6536743,0\O,1,1.451163905,2,107.4201268,3,179.8529493,0\C,6,1.34508 9777,1,115.5221191,2,-178.6004095,0\C,7,1.504173455,6,111.0819522,1,-1 77.6606215,0\C,8,1.401148677,7,122.6897228,6,-135.9424578,0\C,9,1.3912 65926,8,122.0296151,7,-171.4044597,0\C,10,1.394097366,9,119.2668853,8, -1.16971306,0\C,11,1.394903547,10,119.8371588,9,-0.01105119,0\C,8,1.39 8561381,9,117.7282425,10,1.62090219,0\H,13,1.084835615,8,118.7474316,9 ,179.922938,0\H,12,1.086041779,13,119.6559821,8,-179.8922714,0\H,11,1. 085694954,10,119.6999301,9,-179.4331114,0\H,10,1.083505324,11,121.7404 741,12,179.0390261,0\N,9,1.474276926,10,117.0878931,11,174.8372143,0\O ,18,1.228340066,9,117.3813293,10,-145.0787006,0\O,18,1.229553582,9,117 .2883189,10,32.42284444,0\O,7,1.209912072,8,123.9239746,9,48.0655851,0 \H,1,1.093942021,2,112.3107817,3,60.8388082,0\H,1,1.094651861,2,112.31 24675,3,-60.80641607,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-703.933 2321\RMSD=4.852e-09\Dipole=-1.0425521,1.2893302,1.3617271\Quadrupole=6 .8583091,-3.4877403,-3.3705688,-1.0727605,7.3394432,-1.0500228\PG=C01 [X(C9H9N1O4)]\\@ The archive entry for this job was punched. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 7 minutes 38.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 07:11:14 2020.