Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262426/Gau-230543.inp" -scrdir="/scratch/webmo-1704971/262426/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 230545. 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 28-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-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; ------------------------------------ C7H5O3N 2-nitrobenzaldehyde isomer 2 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 O 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.38829 B2 1.39185 B3 1.38769 B4 1.39646 B5 1.38731 B6 1.47593 B7 1.22647 B8 1.22344 B9 1.49991 B10 1.20758 B11 1.09898 B12 1.08251 B13 1.08301 B14 1.08274 B15 1.08074 A1 119.96408 A2 120.08999 A3 121.24271 A4 119.18722 A5 116.76458 A6 117.50383 A7 117.5519 A8 125.227 A9 121.80298 A10 117.07436 A11 117.60038 A12 119.83432 A13 119.63472 A14 121.56736 D1 -0.40379 D2 0.83178 D3 -0.60909 D4 -176.45947 D5 149.36922 D6 -29.7034 D7 174.63821 D8 164.47404 D9 -18.03903 D10 179.27524 D11 -179.62153 D12 179.11969 D13 -179.64649 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 1.388291 3 6 0 1.205814 0.000000 2.083461 4 6 0 2.408226 -0.008462 1.390778 5 6 0 2.439938 0.000236 -0.005296 6 6 0 1.211094 0.012875 -0.676542 7 7 0 1.149071 0.093601 -2.148958 8 8 0 2.071142 0.661844 -2.724392 9 8 0 0.173653 -0.395842 -2.701959 10 6 0 3.784067 -0.101749 -0.663063 11 8 0 4.803238 0.165414 -0.073014 12 1 0 3.807945 -0.472266 -1.697427 13 1 0 3.355732 -0.030378 1.913834 14 1 0 1.207894 -0.000828 3.166473 15 1 0 -0.941101 0.004455 1.923672 16 1 0 -0.920802 0.005681 -0.565769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388291 0.000000 3 C 2.407238 1.391851 0.000000 4 C 2.780986 2.408242 1.387687 0.000000 5 C 2.439944 2.809872 2.426101 1.396461 0.000000 6 C 1.387308 2.393836 2.760038 2.389014 1.400281 7 N 2.438677 3.720384 4.233834 3.758406 2.504065 8 O 3.485682 4.652079 4.929735 4.183009 2.822627 9 O 2.736317 4.113028 4.911445 4.679089 3.544703 10 C 3.843067 4.305528 3.768439 2.473844 1.499913 11 O 4.806640 5.023333 4.197524 2.812295 2.370033 12 H 4.195800 4.923935 4.614026 3.422183 2.226658 13 H 3.863240 3.396772 2.156814 1.082514 2.126659 14 H 3.389036 2.149637 1.083015 2.143350 3.402654 15 H 2.141542 1.082738 2.152858 3.391479 3.892603 16 H 1.080742 2.160153 3.397197 3.861438 3.407159 6 7 8 9 10 6 C 0.000000 7 N 1.475931 0.000000 8 O 2.313987 1.226475 0.000000 9 O 2.312067 1.223440 2.172480 0.000000 10 C 2.575559 3.031377 2.786801 4.156763 0.000000 11 O 3.645684 4.203289 3.839349 5.353450 1.207579 12 H 2.832172 2.755666 2.314594 3.771340 1.098981 13 H 3.363241 4.625041 4.862354 5.618251 2.613229 14 H 3.843040 5.316595 5.990545 5.971950 4.616514 15 H 3.375370 4.578545 5.577658 4.774869 5.387920 16 H 2.134785 2.607411 3.747257 2.433590 4.707101 11 12 13 14 15 11 O 0.000000 12 H 2.008971 0.000000 13 H 2.466003 3.666192 0.000000 14 H 4.842356 5.535345 2.486601 0.000000 15 H 6.083592 5.991081 4.296986 2.482491 0.000000 16 H 5.747431 4.885707 4.943529 4.296629 2.489524 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.088101 -1.807713 0.049406 2 6 0 1.243589 -2.198427 0.085423 3 6 0 2.250879 -1.238531 0.050569 4 6 0 1.926045 0.108277 -0.028592 5 6 0 0.595735 0.532001 -0.057516 6 6 0 -0.395267 -0.456073 -0.008408 7 7 0 -1.826175 -0.097133 0.036734 8 8 0 -2.124914 0.976513 0.548866 9 8 0 -2.625914 -0.900428 -0.423636 10 6 0 0.345578 2.000171 -0.235389 11 8 0 1.195991 2.823988 0.002033 12 1 0 -0.635234 2.295857 -0.633306 13 1 0 2.695580 0.867991 -0.078469 14 1 0 3.290334 -1.541376 0.077748 15 1 0 1.491365 -3.250746 0.145040 16 1 0 -0.890864 -2.530617 0.080790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070277 1.2179774 0.6683853 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6218858223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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) = -550.236052214 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 327 NOA= 39 NOB= 39 NVA= 288 NVB= 288 **** Warning!!: The largest alpha MO coefficient is 0.20457587D+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= 16 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= 3.74D-13 3.33D-08 XBig12= 1.16D+02 3.06D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.74D-13 3.33D-08 XBig12= 2.97D-01 2.11D-01. 3 vectors produced by pass 2 Test12= 3.74D-13 3.33D-08 XBig12= 2.86D-03 1.99D-02. 3 vectors produced by pass 3 Test12= 3.74D-13 3.33D-08 XBig12= 1.73D-05 1.10D-03. 3 vectors produced by pass 4 Test12= 3.74D-13 3.33D-08 XBig12= 1.40D-07 1.70D-04. 3 vectors produced by pass 5 Test12= 3.74D-13 3.33D-08 XBig12= 5.46D-10 5.17D-06. 3 vectors produced by pass 6 Test12= 3.74D-13 3.33D-08 XBig12= 1.58D-12 2.62D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 = 52.8268 Anisotropy = 177.3696 XX= -5.8038 YX= -43.3988 ZX= 2.8765 XY= -24.0350 YY= -6.1790 ZY= 8.3363 XZ= -5.4911 YZ= 11.4172 ZZ= 170.4633 Eigenvalues: -39.8854 27.2927 171.0732 2 C Isotropic = 45.5720 Anisotropy = 189.5429 XX= 22.9941 YX= 18.0734 ZX= -3.3825 XY= 24.3703 YY= -57.3738 ZY= 12.1318 XZ= -9.2838 YZ= 12.3622 ZZ= 171.0959 Eigenvalues: -63.4008 28.1829 171.9339 3 C Isotropic = 44.6390 Anisotropy = 194.0711 XX= -60.0101 YX= 26.1991 ZX= -3.8891 XY= 26.3766 YY= 20.3321 ZY= 8.3502 XZ= 1.3824 YZ= 7.8057 ZZ= 173.5951 Eigenvalues: -67.8981 27.7954 174.0197 4 C Isotropic = 47.9154 Anisotropy = 196.9508 XX= -26.8353 YX= -28.3708 ZX= 2.6969 XY= -43.7845 YY= -8.0987 ZY= 13.1561 XZ= 17.3671 YZ= -3.7950 ZZ= 178.6803 Eigenvalues: -55.2399 19.7701 179.2160 5 C Isotropic = 45.4970 Anisotropy = 174.5325 XX= 2.2763 YX= 11.8377 ZX= -0.0809 XY= -8.4437 YY= -26.9553 ZY= 13.2571 XZ= 11.2845 YZ= 5.7689 ZZ= 161.1700 Eigenvalues: -27.5025 2.1415 161.8520 6 C Isotropic = 23.2613 Anisotropy = 117.4812 XX= -35.7025 YX= 0.5262 ZX= 4.2513 XY= 25.7014 YY= 10.6852 ZY= 4.5059 XZ= 10.9287 YZ= 41.8042 ZZ= 94.8012 Eigenvalues: -39.1701 7.3719 101.5821 7 N Isotropic = -147.6529 Anisotropy = 278.9728 XX= -277.7742 YX= 34.8635 ZX= -7.9109 XY= 31.5113 YY= -151.6166 ZY= -93.7060 XZ= -11.7212 YZ= -100.3953 ZZ= -13.5680 Eigenvalues: -286.8787 -194.4090 38.3290 8 O Isotropic = -362.8184 Anisotropy = 727.8361 XX= -453.9079 YX= 129.0344 ZX= -1.8966 XY= -77.1674 YY= -525.7175 ZY= -335.6659 XZ= -77.7815 YZ= -429.6895 ZZ= -108.8297 Eigenvalues: -753.0514 -457.8095 122.4057 9 O Isotropic = -330.0648 Anisotropy = 724.8671 XX= -494.7307 YX= -157.5304 ZX= -124.4416 XY= 39.1160 YY= -471.7294 ZY= -301.8938 XZ= -36.1498 YZ= -356.0028 ZZ= -23.7342 Eigenvalues: -687.9920 -455.3822 153.1799 10 C Isotropic = -10.2081 Anisotropy = 158.3942 XX= -33.4833 YX= 28.0990 ZX= -52.8742 XY= 36.5553 YY= -64.8178 ZY= 24.7418 XZ= -66.0557 YZ= 17.9654 ZZ= 67.6768 Eigenvalues: -101.3363 -24.6761 95.3880 11 O Isotropic = -323.8809 Anisotropy = 1076.6320 XX= -540.2244 YX= -247.9022 ZX= -328.2421 XY= -305.4234 YY= -690.7738 ZY= -20.7278 XZ= -364.1125 YZ= -26.3269 ZZ= 259.3555 Eigenvalues: -949.8641 -415.6524 393.8738 12 H Isotropic = 21.0890 Anisotropy = 4.5775 XX= 21.9904 YX= -0.7543 ZX= -0.3082 XY= 3.2945 YY= 22.9200 ZY= 0.9049 XZ= -1.5837 YZ= -2.9661 ZZ= 18.3568 Eigenvalues: 18.0139 21.1126 24.1407 13 H Isotropic = 23.4969 Anisotropy = 6.2801 XX= 24.5227 YX= -2.1257 ZX= 0.6132 XY= -2.4401 YY= 26.0196 ZY= -0.1248 XZ= -1.1079 YZ= 0.4548 ZZ= 19.9484 Eigenvalues: 19.9347 22.8724 27.6837 14 H Isotropic = 23.9994 Anisotropy = 5.7007 XX= 23.5737 YX= 1.3424 ZX= 0.0401 XY= 1.2124 YY= 27.4005 ZY= -0.2202 XZ= 0.4932 YZ= -0.5380 ZZ= 21.0239 Eigenvalues: 20.9523 23.2460 27.7998 15 H Isotropic = 24.0832 Anisotropy = 5.4897 XX= 27.5837 YX= 0.6720 ZX= 0.0955 XY= 0.9412 YY= 23.6583 ZY= 0.0374 XZ= -0.1073 YZ= -0.0293 ZZ= 21.0074 Eigenvalues: 21.0074 23.4991 27.7429 16 H Isotropic = 23.4961 Anisotropy = 5.7809 XX= 25.4692 YX= -2.3553 ZX= 0.6098 XY= -2.0671 YY= 24.6055 ZY= 0.3327 XZ= 0.9551 YZ= -0.4506 ZZ= 20.4136 Eigenvalues: 20.2736 22.8646 27.3500 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18207 -19.18168 -19.14323 -14.57578 -10.28335 Alpha occ. eigenvalues -- -10.26829 -10.23258 -10.22472 -10.22238 -10.22027 Alpha occ. eigenvalues -- -10.21858 -1.25757 -1.08484 -1.07419 -0.92071 Alpha occ. eigenvalues -- -0.83528 -0.80839 -0.73398 -0.68397 -0.63259 Alpha occ. eigenvalues -- -0.61701 -0.57777 -0.56420 -0.54310 -0.53372 Alpha occ. eigenvalues -- -0.51082 -0.48763 -0.47656 -0.46293 -0.43713 Alpha occ. eigenvalues -- -0.41857 -0.40143 -0.40094 -0.34248 -0.33809 Alpha occ. eigenvalues -- -0.33082 -0.30280 -0.30209 -0.28386 Alpha virt. eigenvalues -- -0.12003 -0.08868 -0.04127 -0.01071 -0.00875 Alpha virt. eigenvalues -- 0.01206 0.01469 0.03330 0.03834 0.04140 Alpha virt. eigenvalues -- 0.04571 0.06470 0.07124 0.07262 0.08019 Alpha virt. eigenvalues -- 0.09745 0.09995 0.10702 0.11739 0.12067 Alpha virt. eigenvalues -- 0.12401 0.12976 0.13442 0.13827 0.15279 Alpha virt. eigenvalues -- 0.15703 0.16906 0.17105 0.17391 0.17794 Alpha virt. eigenvalues -- 0.18225 0.18727 0.19609 0.20004 0.20509 Alpha virt. eigenvalues -- 0.20869 0.21423 0.21701 0.22168 0.24022 Alpha virt. eigenvalues -- 0.24180 0.24988 0.25179 0.26209 0.26355 Alpha virt. eigenvalues -- 0.27285 0.28205 0.28616 0.28802 0.29439 Alpha virt. eigenvalues -- 0.30000 0.30904 0.31665 0.32646 0.33695 Alpha virt. eigenvalues -- 0.34668 0.35566 0.37141 0.38466 0.39705 Alpha virt. eigenvalues -- 0.42258 0.42951 0.45323 0.45997 0.47515 Alpha virt. eigenvalues -- 0.47950 0.48987 0.49814 0.50364 0.51078 Alpha virt. eigenvalues -- 0.52525 0.53829 0.55300 0.56431 0.57863 Alpha virt. eigenvalues -- 0.58687 0.59753 0.60505 0.60818 0.61559 Alpha virt. eigenvalues -- 0.61806 0.62954 0.64913 0.66890 0.67322 Alpha virt. eigenvalues -- 0.68219 0.69360 0.69867 0.72344 0.73400 Alpha virt. eigenvalues -- 0.74863 0.76267 0.77095 0.77402 0.78518 Alpha virt. eigenvalues -- 0.79108 0.79557 0.81183 0.84006 0.84765 Alpha virt. eigenvalues -- 0.85018 0.87455 0.89506 0.90504 0.94013 Alpha virt. eigenvalues -- 0.95940 0.98239 0.98701 0.99586 1.02477 Alpha virt. eigenvalues -- 1.03948 1.05621 1.07599 1.08431 1.09156 Alpha virt. eigenvalues -- 1.11789 1.12077 1.13125 1.13871 1.15940 Alpha virt. eigenvalues -- 1.16435 1.16867 1.19552 1.20312 1.21588 Alpha virt. eigenvalues -- 1.23024 1.24633 1.25648 1.26871 1.28800 Alpha virt. eigenvalues -- 1.29698 1.30813 1.31518 1.34564 1.35246 Alpha virt. eigenvalues -- 1.37672 1.40265 1.44891 1.46098 1.49276 Alpha virt. eigenvalues -- 1.50840 1.51635 1.53354 1.55861 1.58726 Alpha virt. eigenvalues -- 1.59653 1.60183 1.62761 1.63664 1.65032 Alpha virt. eigenvalues -- 1.67062 1.69046 1.71722 1.72742 1.75625 Alpha virt. eigenvalues -- 1.78256 1.80765 1.82045 1.83071 1.88523 Alpha virt. eigenvalues -- 1.91493 1.92834 1.95707 1.99584 2.05910 Alpha virt. eigenvalues -- 2.08471 2.14962 2.15534 2.18089 2.22616 Alpha virt. eigenvalues -- 2.27693 2.33075 2.38423 2.44005 2.48378 Alpha virt. eigenvalues -- 2.52317 2.54294 2.58388 2.59418 2.61325 Alpha virt. eigenvalues -- 2.62370 2.64943 2.65172 2.68851 2.72195 Alpha virt. eigenvalues -- 2.73016 2.76134 2.78409 2.81368 2.82302 Alpha virt. eigenvalues -- 2.85651 2.89060 2.91405 2.91964 3.01039 Alpha virt. eigenvalues -- 3.07285 3.07976 3.09835 3.10562 3.12509 Alpha virt. eigenvalues -- 3.15889 3.20517 3.21930 3.25036 3.26470 Alpha virt. eigenvalues -- 3.28963 3.30626 3.33380 3.34904 3.38048 Alpha virt. eigenvalues -- 3.41264 3.42646 3.44279 3.44415 3.47101 Alpha virt. eigenvalues -- 3.50526 3.52638 3.54579 3.55862 3.57200 Alpha virt. eigenvalues -- 3.58934 3.59455 3.60557 3.63761 3.68064 Alpha virt. eigenvalues -- 3.70190 3.73228 3.75006 3.75373 3.81201 Alpha virt. eigenvalues -- 3.82940 3.85333 3.88828 3.90725 3.93110 Alpha virt. eigenvalues -- 3.95992 4.00621 4.01359 4.09988 4.18946 Alpha virt. eigenvalues -- 4.30260 4.39133 4.53545 4.57626 4.64045 Alpha virt. eigenvalues -- 4.75200 4.81493 4.82889 4.86264 4.99381 Alpha virt. eigenvalues -- 5.01430 5.03762 5.04439 5.05497 5.10282 Alpha virt. eigenvalues -- 5.22469 5.28026 5.40359 5.42172 5.94291 Alpha virt. eigenvalues -- 6.00542 6.29804 6.72895 6.76748 6.78622 Alpha virt. eigenvalues -- 6.79296 6.80929 6.84595 6.91844 6.96935 Alpha virt. eigenvalues -- 7.00761 7.02287 7.13839 7.19211 7.22773 Alpha virt. eigenvalues -- 7.23677 7.25308 23.62567 23.92392 23.97669 Alpha virt. eigenvalues -- 24.03808 24.08410 24.11664 24.19711 35.55212 Alpha virt. eigenvalues -- 49.92231 49.96586 50.00519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.500620 -1.475707 1.273631 -2.989612 0.291366 -4.928008 2 C -1.475707 6.585488 -0.253902 1.525083 -0.792581 0.304991 3 C 1.273631 -0.253902 6.684681 -1.680074 0.374907 -0.970769 4 C -2.989612 1.525083 -1.680074 11.218117 -2.106395 1.225319 5 C 0.291366 -0.792581 0.374907 -2.106395 10.299491 -3.134650 6 C -4.928008 0.304991 -0.970769 1.225319 -3.134650 15.472604 7 N -0.113321 0.008391 0.011657 0.081160 -0.182493 0.246492 8 O 0.174316 -0.014311 -0.005800 -0.030737 -0.089834 -0.149788 9 O -0.029657 0.083789 0.008703 -0.049254 0.113471 -0.176317 10 C 0.761720 -0.083815 0.143420 -0.856190 0.004324 -0.987555 11 O 0.038273 -0.008908 0.097013 -0.153929 -0.073947 -0.015456 12 H 0.012453 -0.003787 0.006211 -0.001601 -0.039483 -0.101457 13 H 0.002026 0.023824 -0.045439 0.404677 -0.042084 -0.005704 14 H 0.023631 -0.076307 0.435932 -0.068499 0.039571 -0.015856 15 H -0.050878 0.413702 -0.066236 0.006485 0.012235 0.025394 16 H 0.563488 -0.043431 0.030626 -0.013448 0.013266 -0.203405 7 8 9 10 11 12 1 C -0.113321 0.174316 -0.029657 0.761720 0.038273 0.012453 2 C 0.008391 -0.014311 0.083789 -0.083815 -0.008908 -0.003787 3 C 0.011657 -0.005800 0.008703 0.143420 0.097013 0.006211 4 C 0.081160 -0.030737 -0.049254 -0.856190 -0.153929 -0.001601 5 C -0.182493 -0.089834 0.113471 0.004324 -0.073947 -0.039483 6 C 0.246492 -0.149788 -0.176317 -0.987555 -0.015456 -0.101457 7 N 6.570644 0.247355 0.287032 -0.170189 -0.001851 0.031464 8 O 0.247355 7.954015 -0.038887 0.132748 0.001459 -0.022489 9 O 0.287032 -0.038887 7.879999 0.046335 -0.000210 0.000190 10 C -0.170189 0.132748 0.046335 5.954156 0.433439 0.465884 11 O -0.001851 0.001459 -0.000210 0.433439 8.106701 -0.058739 12 H 0.031464 -0.022489 0.000190 0.465884 -0.058739 0.587910 13 H 0.000241 0.000033 0.000085 0.002081 0.008576 0.000535 14 H 0.000386 -0.000018 -0.000005 0.002472 0.000094 0.000028 15 H -0.000714 0.000067 0.000118 0.001146 0.000003 -0.000003 16 H -0.001370 0.000094 0.005811 0.001261 0.000012 0.000030 13 14 15 16 1 C 0.002026 0.023631 -0.050878 0.563488 2 C 0.023824 -0.076307 0.413702 -0.043431 3 C -0.045439 0.435932 -0.066236 0.030626 4 C 0.404677 -0.068499 0.006485 -0.013448 5 C -0.042084 0.039571 0.012235 0.013266 6 C -0.005704 -0.015856 0.025394 -0.203405 7 N 0.000241 0.000386 -0.000714 -0.001370 8 O 0.000033 -0.000018 0.000067 0.000094 9 O 0.000085 -0.000005 0.000118 0.005811 10 C 0.002081 0.002472 0.001146 0.001261 11 O 0.008576 0.000094 0.000003 0.000012 12 H 0.000535 0.000028 -0.000003 0.000030 13 H 0.522658 -0.004892 -0.000299 0.000064 14 H -0.004892 0.564036 -0.005105 -0.000295 15 H -0.000299 -0.005105 0.564117 -0.004786 16 H 0.000064 -0.000295 -0.004786 0.514539 Mulliken charges: 1 1 C -0.054341 2 C -0.192519 3 C -0.044562 4 C -0.511101 5 C 1.312837 6 C -0.585836 7 N -0.014882 8 O -0.158222 9 O -0.131203 10 C 0.148762 11 O -0.372529 12 H 0.122854 13 H 0.133619 14 H 0.104828 15 H 0.104751 16 H 0.137543 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083202 2 C -0.087768 3 C 0.060266 4 C -0.377482 5 C 1.312837 6 C -0.585836 7 N -0.014882 8 O -0.158222 9 O -0.131203 10 C 0.271616 11 O -0.372529 Electronic spatial extent (au): = 1596.0768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9977 Y= -3.8062 Z= -0.4835 Tot= 4.8690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0811 YY= -64.7909 ZZ= -63.5493 XY= -6.6623 XZ= -0.1831 YZ= -3.2964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9406 YY= 0.3495 ZZ= 1.5911 XY= -6.6623 XZ= -0.1831 YZ= -3.2964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.2022 YYY= -40.1143 ZZZ= 0.0444 XYY= -12.3870 XXY= -8.1943 XXZ= 1.0834 XZZ= -8.4477 YZZ= 7.3623 YYZ= -0.9802 XYZ= 3.1963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.3087 YYYY= -965.7698 ZZZZ= -85.4158 XXXY= -18.0268 XXXZ= -4.0681 YYYX= -56.5853 YYYZ= -6.2761 ZZZX= -0.7511 ZZZY= 2.2150 XXYY= -334.6846 XXZZ= -192.0838 YYZZ= -173.8791 XXYZ= -11.1929 YYXZ= 1.0730 ZZXY= 7.7732 N-N= 5.726218858223D+02 E-N=-2.431561675289D+03 KE= 5.482364593198D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\28-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C7H5O3N 2-nitrobenzaldehyde isomer 2\\0,1\C\C,1,1.388291364\C,2,1.391850666,1,119.9640814\C,3,1.38768706 1,2,120.0899935,1,-0.40378631,0\C,4,1.396460999,3,121.2427113,2,0.8317 7563,0\C,1,1.387308221,2,119.1872206,3,-0.60909052,0\N,6,1.475931377,1 ,116.7645804,2,-176.4594656,0\O,7,1.226474585,6,117.5038321,1,149.3692 159,0\O,7,1.223440175,6,117.5518957,1,-29.70340351,0\C,5,1.49991349,6, 125.2269967,1,174.6382126,0\O,10,1.207578538,5,121.8029763,6,164.47404 24,0\H,10,1.098981496,5,117.0743565,6,-18.03903008,0\H,4,1.082514292,5 ,117.6003803,6,179.2752375,0\H,3,1.083014538,4,119.8343209,5,-179.6215 257,0\H,2,1.082738385,1,119.634724,6,179.1196885,0\H,1,1.080742144,2,1 21.5673568,3,-179.6464861,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-55 0.2360522\RMSD=4.491e-09\Dipole=-1.0936847,-0.278713,1.5478205\Quadrup ole=-2.3451861,0.9479792,1.3972069,-2.4227987,-4.708279,0.3475588\PG=C 01 [X(C7H5N1O3)]\\@ The archive entry for this job was punched. COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 16 minutes 18.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 4.8 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed May 28 13:47:47 2025.