Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384986/Gau-30152.inp" -scrdir="/scratch/webmo-1704971/384986/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30153. 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 12-May-2026 ****************************************** %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 1.38826 B2 1.39184 B3 1.38769 B4 1.39644 B5 1.38728 B6 1.47588 B7 1.22648 B8 1.2234 B9 1.49992 B10 1.20758 B11 1.09899 B12 1.08251 B13 1.08301 B14 1.08274 B15 1.08076 A1 119.96489 A2 120.08908 A3 121.24191 A4 119.18833 A5 116.75893 A6 117.50582 A7 117.54998 A8 125.22499 A9 121.80291 A10 117.07749 A11 117.60185 A12 119.83362 A13 119.63104 A14 121.56622 D1 -0.39647 D2 0.84053 D3 -0.62363 D4 -176.44986 D5 149.34445 D6 -29.70459 D7 174.63923 D8 164.47383 D9 -18.0505 D10 179.26264 D11 -179.61546 D12 179.11667 D13 -179.66071 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 1.388259 3 6 0 1.205798 0.000000 2.083442 4 6 0 2.408208 -0.008308 1.390757 5 6 0 2.439899 0.000728 -0.005293 6 6 0 1.211053 0.013182 -0.676551 7 7 0 1.148841 0.094112 -2.148897 8 8 0 2.070500 0.663008 -2.724367 9 8 0 0.173473 -0.395436 -2.701801 10 6 0 3.784039 -0.100906 -0.663111 11 8 0 4.803171 0.166408 -0.073059 12 1 0 3.808046 -0.471483 -1.697455 13 1 0 3.355704 -0.030294 1.913816 14 1 0 1.207894 -0.000992 3.166450 15 1 0 -0.941133 0.004266 1.923578 16 1 0 -0.920832 0.005453 -0.565761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388259 0.000000 3 C 2.407215 1.391844 0.000000 4 C 2.780960 2.408223 1.387685 0.000000 5 C 2.439905 2.809821 2.426071 1.396440 0.000000 6 C 1.387279 2.393797 2.760030 2.389017 1.400287 7 N 2.438535 3.720238 4.233769 3.758410 2.504114 8 O 3.485502 4.651907 4.929738 4.183176 2.822841 9 O 2.736090 4.112791 4.911274 4.678989 3.544684 10 C 3.843027 4.305492 3.768430 2.473836 1.499923 11 O 4.806608 5.023305 4.197532 2.812318 2.370041 12 H 4.195815 4.923936 4.614020 3.422154 2.226706 13 H 3.863206 3.396745 2.156800 1.082508 2.126651 14 H 3.389014 2.149645 1.083010 2.143337 3.402616 15 H 2.141472 1.082735 2.152880 3.391480 3.892548 16 H 1.080762 2.160129 3.397185 3.861432 3.407148 6 7 8 9 10 6 C 0.000000 7 N 1.475880 0.000000 8 O 2.313973 1.226484 0.000000 9 O 2.311964 1.223399 2.172447 0.000000 10 C 2.575550 3.031478 2.787213 4.156825 0.000000 11 O 3.645681 4.203386 3.839731 5.353509 1.207579 12 H 2.832229 2.755915 2.315315 3.771553 1.098986 13 H 3.363246 4.625079 4.862629 5.618171 2.613238 14 H 3.843029 5.316526 5.990552 5.971765 4.616498 15 H 3.375300 4.578331 5.577388 4.774540 5.387882 16 H 2.134775 2.607245 3.747001 2.433285 4.707080 11 12 13 14 15 11 O 0.000000 12 H 2.008941 0.000000 13 H 2.466074 3.666135 0.000000 14 H 4.842361 5.535317 2.486572 0.000000 15 H 6.083574 5.991070 4.296987 2.482555 0.000000 16 H 5.747423 4.885743 4.943515 4.296617 2.489422 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 -0.088982 -1.807560 0.049341 2 6 0 1.242477 -2.198925 0.085594 3 6 0 2.250262 -1.239562 0.050642 4 6 0 1.926108 0.107397 -0.028701 5 6 0 0.596026 0.531773 -0.057529 6 6 0 -0.395487 -0.455801 -0.008499 7 7 0 -1.826208 -0.096322 0.036616 8 8 0 -2.124625 0.977234 0.549146 9 8 0 -2.626189 -0.899303 -0.423771 10 6 0 0.346577 2.000072 -0.235407 11 8 0 1.197366 2.823483 0.002081 12 1 0 -0.633986 2.296276 -0.633566 13 1 0 2.696030 0.866700 -0.078728 14 1 0 3.289563 -1.542915 0.077841 15 1 0 1.489652 -3.251379 0.145283 16 1 0 -0.892109 -2.530096 0.080568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070507 1.2179475 0.6683949 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 572.6241762185 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) = -550.236052229 A.U. after 16 cycles NFock= 16 Conv=0.44D-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 0.20453869D+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= 1.17D+02 3.07D+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= 1.78D-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 = 52.8240 Anisotropy = 177.3600 XX= -5.8369 YX= -43.4073 ZX= 2.8542 XY= -24.0420 YY= -6.1442 ZY= 8.3318 XZ= -5.5133 YZ= 11.4232 ZZ= 170.4530 Eigenvalues: -39.8911 27.2990 171.0640 2 C Isotropic = 45.5765 Anisotropy = 189.5389 XX= 23.0215 YX= 18.0325 ZX= -3.3925 XY= 24.3233 YY= -57.3868 ZY= 12.1578 XZ= -9.2819 YZ= 12.3830 ZZ= 171.0949 Eigenvalues: -63.3935 28.1873 171.9358 3 C Isotropic = 44.6405 Anisotropy = 194.0707 XX= -59.9806 YX= 26.2378 ZX= -3.8870 XY= 26.4163 YY= 20.3071 ZY= 8.3737 XZ= 1.3959 YZ= 7.8064 ZZ= 173.5951 Eigenvalues: -67.8946 27.7951 174.0210 4 C Isotropic = 47.9190 Anisotropy = 196.9418 XX= -26.8665 YX= -28.3604 ZX= 2.7251 XY= -43.7743 YY= -8.0519 ZY= 13.1808 XZ= 17.3781 YZ= -3.7785 ZZ= 178.6754 Eigenvalues: -55.2346 19.7781 179.2135 5 C Isotropic = 45.4967 Anisotropy = 174.5179 XX= 2.2791 YX= 11.8201 ZX= -0.0744 XY= -8.4610 YY= -26.9473 ZY= 13.2475 XZ= 11.3093 YZ= 5.7861 ZZ= 161.1585 Eigenvalues: -27.4933 2.1415 161.8420 6 C Isotropic = 23.2713 Anisotropy = 117.4843 XX= -35.6882 YX= 0.5492 ZX= 4.2371 XY= 25.7214 YY= 10.6846 ZY= 4.5049 XZ= 10.9269 YZ= 41.7939 ZZ= 94.8174 Eigenvalues: -39.1670 7.3868 101.5941 7 N Isotropic = -147.6441 Anisotropy = 278.9902 XX= -277.7493 YX= 34.8852 ZX= -7.9182 XY= 31.5283 YY= -151.5688 ZY= -93.7399 XZ= -11.7324 YZ= -100.4670 ZZ= -13.6140 Eigenvalues: -286.8635 -194.4180 38.3494 8 O Isotropic = -362.8228 Anisotropy = 727.8333 XX= -453.8986 YX= 128.9647 ZX= -1.9169 XY= -77.2426 YY= -525.5489 ZY= -335.7345 XZ= -77.8903 YZ= -429.8207 ZZ= -109.0209 Eigenvalues: -753.0630 -457.8047 122.3994 9 O Isotropic = -330.0203 Anisotropy = 724.8928 XX= -494.7547 YX= -157.5388 ZX= -124.5457 XY= 39.0515 YY= -471.4736 ZY= -301.9829 XZ= -36.1777 YZ= -356.1082 ZZ= -23.8327 Eigenvalues: -687.9736 -455.3289 153.2415 10 C Isotropic = -10.2094 Anisotropy = 158.3980 XX= -33.4433 YX= 28.0863 ZX= -52.8824 XY= 36.5359 YY= -64.8409 ZY= 24.7749 XZ= -66.0712 YZ= 18.0006 ZZ= 67.6559 Eigenvalues: -101.3407 -24.6768 95.3892 11 O Isotropic = -323.9178 Anisotropy = 1076.6556 XX= -540.4302 YX= -247.9919 ZX= -328.3450 XY= -305.5186 YY= -690.5453 ZY= -20.5705 XZ= -364.3039 YZ= -26.2606 ZZ= 259.2220 Eigenvalues: -949.9347 -415.6714 393.8526 12 H Isotropic = 21.0892 Anisotropy = 4.5752 XX= 21.9916 YX= -0.7552 ZX= -0.3070 XY= 3.2946 YY= 22.9184 ZY= 0.9052 XZ= -1.5834 YZ= -2.9647 ZZ= 18.3575 Eigenvalues: 18.0150 21.1132 24.1393 13 H Isotropic = 23.4975 Anisotropy = 6.2796 XX= 24.5208 YX= -2.1251 ZX= 0.6138 XY= -2.4390 YY= 26.0222 ZY= -0.1250 XZ= -1.1082 YZ= 0.4550 ZZ= 19.9495 Eigenvalues: 19.9358 22.8728 27.6839 14 H Isotropic = 23.9996 Anisotropy = 5.7004 XX= 23.5751 YX= 1.3442 ZX= 0.0402 XY= 1.2140 YY= 27.3994 ZY= -0.2206 XZ= 0.4932 YZ= -0.5386 ZZ= 21.0242 Eigenvalues: 20.9525 23.2463 27.7998 15 H Isotropic = 24.0835 Anisotropy = 5.4896 XX= 27.5850 YX= 0.6696 ZX= 0.0959 XY= 0.9386 YY= 23.6580 ZY= 0.0372 XZ= -0.1070 YZ= -0.0296 ZZ= 21.0075 Eigenvalues: 21.0075 23.4998 27.7432 16 H Isotropic = 23.4958 Anisotropy = 5.7820 XX= 25.4670 YX= -2.3558 ZX= 0.6102 XY= -2.0679 YY= 24.6075 ZY= 0.3320 XZ= 0.9569 YZ= -0.4518 ZZ= 20.4128 Eigenvalues: 20.2726 22.8644 27.3504 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 -- -19.18206 -19.18168 -19.14323 -14.57578 -10.28336 Alpha occ. eigenvalues -- -10.26828 -10.23258 -10.22471 -10.22238 -10.22027 Alpha occ. eigenvalues -- -10.21858 -1.25759 -1.08484 -1.07419 -0.92072 Alpha occ. eigenvalues -- -0.83529 -0.80840 -0.73398 -0.68397 -0.63260 Alpha occ. eigenvalues -- -0.61700 -0.57778 -0.56421 -0.54310 -0.53371 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 -0.30210 -0.28387 Alpha virt. eigenvalues -- -0.12002 -0.08867 -0.04127 -0.01071 -0.00875 Alpha virt. eigenvalues -- 0.01206 0.01468 0.03330 0.03834 0.04140 Alpha virt. eigenvalues -- 0.04571 0.06470 0.07125 0.07262 0.08019 Alpha virt. eigenvalues -- 0.09745 0.09996 0.10703 0.11738 0.12067 Alpha virt. eigenvalues -- 0.12401 0.12976 0.13442 0.13827 0.15279 Alpha virt. eigenvalues -- 0.15703 0.16907 0.17105 0.17391 0.17793 Alpha virt. eigenvalues -- 0.18225 0.18727 0.19610 0.20002 0.20509 Alpha virt. eigenvalues -- 0.20869 0.21423 0.21701 0.22168 0.24022 Alpha virt. eigenvalues -- 0.24180 0.24987 0.25180 0.26209 0.26355 Alpha virt. eigenvalues -- 0.27284 0.28205 0.28617 0.28800 0.29441 Alpha virt. eigenvalues -- 0.30000 0.30904 0.31666 0.32648 0.33694 Alpha virt. eigenvalues -- 0.34669 0.35564 0.37142 0.38465 0.39706 Alpha virt. eigenvalues -- 0.42259 0.42951 0.45322 0.45996 0.47514 Alpha virt. eigenvalues -- 0.47951 0.48988 0.49814 0.50366 0.51079 Alpha virt. eigenvalues -- 0.52524 0.53828 0.55300 0.56429 0.57864 Alpha virt. eigenvalues -- 0.58687 0.59753 0.60505 0.60818 0.61558 Alpha virt. eigenvalues -- 0.61805 0.62955 0.64911 0.66892 0.67322 Alpha virt. eigenvalues -- 0.68219 0.69359 0.69867 0.72344 0.73400 Alpha virt. eigenvalues -- 0.74864 0.76267 0.77095 0.77402 0.78519 Alpha virt. eigenvalues -- 0.79108 0.79557 0.81184 0.84007 0.84766 Alpha virt. eigenvalues -- 0.85017 0.87454 0.89507 0.90502 0.94013 Alpha virt. eigenvalues -- 0.95941 0.98239 0.98696 0.99585 1.02477 Alpha virt. eigenvalues -- 1.03949 1.05621 1.07601 1.08431 1.09157 Alpha virt. eigenvalues -- 1.11790 1.12076 1.13127 1.13873 1.15941 Alpha virt. eigenvalues -- 1.16436 1.16868 1.19549 1.20312 1.21591 Alpha virt. eigenvalues -- 1.23025 1.24628 1.25649 1.26871 1.28801 Alpha virt. eigenvalues -- 1.29699 1.30815 1.31519 1.34564 1.35249 Alpha virt. eigenvalues -- 1.37676 1.40265 1.44890 1.46097 1.49281 Alpha virt. eigenvalues -- 1.50840 1.51635 1.53354 1.55864 1.58723 Alpha virt. eigenvalues -- 1.59651 1.60183 1.62760 1.63665 1.65033 Alpha virt. eigenvalues -- 1.67062 1.69046 1.71725 1.72744 1.75626 Alpha virt. eigenvalues -- 1.78257 1.80767 1.82047 1.83073 1.88524 Alpha virt. eigenvalues -- 1.91492 1.92830 1.95709 1.99581 2.05913 Alpha virt. eigenvalues -- 2.08471 2.14966 2.15529 2.18082 2.22618 Alpha virt. eigenvalues -- 2.27697 2.33074 2.38425 2.44000 2.48378 Alpha virt. eigenvalues -- 2.52319 2.54295 2.58388 2.59419 2.61323 Alpha virt. eigenvalues -- 2.62369 2.64945 2.65171 2.68849 2.72196 Alpha virt. eigenvalues -- 2.73016 2.76136 2.78407 2.81370 2.82302 Alpha virt. eigenvalues -- 2.85651 2.89060 2.91407 2.91968 3.01040 Alpha virt. eigenvalues -- 3.07288 3.07977 3.09833 3.10564 3.12505 Alpha virt. eigenvalues -- 3.15891 3.20516 3.21928 3.25037 3.26470 Alpha virt. eigenvalues -- 3.28963 3.30625 3.33381 3.34902 3.38049 Alpha virt. eigenvalues -- 3.41265 3.42648 3.44277 3.44415 3.47100 Alpha virt. eigenvalues -- 3.50524 3.52637 3.54578 3.55863 3.57202 Alpha virt. eigenvalues -- 3.58937 3.59455 3.60559 3.63763 3.68065 Alpha virt. eigenvalues -- 3.70189 3.73228 3.75007 3.75374 3.81204 Alpha virt. eigenvalues -- 3.82942 3.85336 3.88830 3.90725 3.93108 Alpha virt. eigenvalues -- 3.95992 4.00621 4.01360 4.09990 4.18944 Alpha virt. eigenvalues -- 4.30260 4.39135 4.53548 4.57628 4.64050 Alpha virt. eigenvalues -- 4.75204 4.81494 4.82889 4.86268 4.99380 Alpha virt. eigenvalues -- 5.01432 5.03761 5.04440 5.05503 5.10280 Alpha virt. eigenvalues -- 5.22468 5.28029 5.40349 5.42175 5.94295 Alpha virt. eigenvalues -- 6.00540 6.29808 6.72896 6.76748 6.78623 Alpha virt. eigenvalues -- 6.79296 6.80926 6.84594 6.91845 6.96936 Alpha virt. eigenvalues -- 7.00761 7.02289 7.13839 7.19209 7.22771 Alpha virt. eigenvalues -- 7.23678 7.25308 23.62566 23.92394 23.97673 Alpha virt. eigenvalues -- 24.03813 24.08413 24.11662 24.19712 35.55217 Alpha virt. eigenvalues -- 49.92232 49.96584 50.00520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.502417 -1.475857 1.273343 -2.989737 0.290410 -4.927929 2 C -1.475857 6.586421 -0.253643 1.524958 -0.793112 0.304423 3 C 1.273343 -0.253643 6.685146 -1.679590 0.375109 -0.971645 4 C -2.989737 1.524958 -1.679590 11.219295 -2.108042 1.225328 5 C 0.290410 -0.793112 0.375109 -2.108042 10.300926 -3.132879 6 C -4.927929 0.304423 -0.971645 1.225328 -3.132879 15.470927 7 N -0.113214 0.008255 0.011677 0.081134 -0.182454 0.246308 8 O 0.174111 -0.014276 -0.005824 -0.030665 -0.089906 -0.149432 9 O -0.029675 0.083916 0.008717 -0.049276 0.113541 -0.176503 10 C 0.761476 -0.083718 0.143332 -0.856271 0.004197 -0.986441 11 O 0.038274 -0.008899 0.096967 -0.153875 -0.074004 -0.015373 12 H 0.012445 -0.003783 0.006201 -0.001584 -0.039446 -0.101479 13 H 0.002017 0.023831 -0.045408 0.404705 -0.042103 -0.005746 14 H 0.023621 -0.076293 0.435912 -0.068471 0.039556 -0.015851 15 H -0.050900 0.413709 -0.066235 0.006499 0.012221 0.025410 16 H 0.563458 -0.043417 0.030630 -0.013453 0.013254 -0.203374 7 8 9 10 11 12 1 C -0.113214 0.174111 -0.029675 0.761476 0.038274 0.012445 2 C 0.008255 -0.014276 0.083916 -0.083718 -0.008899 -0.003783 3 C 0.011677 -0.005824 0.008717 0.143332 0.096967 0.006201 4 C 0.081134 -0.030665 -0.049276 -0.856271 -0.153875 -0.001584 5 C -0.182454 -0.089906 0.113541 0.004197 -0.074004 -0.039446 6 C 0.246308 -0.149432 -0.176503 -0.986441 -0.015373 -0.101479 7 N 6.570507 0.247500 0.286992 -0.169977 -0.001850 0.031463 8 O 0.247500 7.953892 -0.038896 0.132597 0.001456 -0.022475 9 O 0.286992 -0.038896 7.880012 0.046344 -0.000210 0.000193 10 C -0.169977 0.132597 0.046344 5.953566 0.433408 0.465856 11 O -0.001850 0.001456 -0.000210 0.433408 8.106659 -0.058737 12 H 0.031463 -0.022475 0.000193 0.465856 -0.058737 0.587911 13 H 0.000241 0.000032 0.000085 0.002088 0.008574 0.000535 14 H 0.000386 -0.000018 -0.000005 0.002471 0.000094 0.000028 15 H -0.000715 0.000067 0.000119 0.001145 0.000003 -0.000003 16 H -0.001372 0.000094 0.005812 0.001261 0.000012 0.000030 13 14 15 16 1 C 0.002017 0.023621 -0.050900 0.563458 2 C 0.023831 -0.076293 0.413709 -0.043417 3 C -0.045408 0.435912 -0.066235 0.030630 4 C 0.404705 -0.068471 0.006499 -0.013453 5 C -0.042103 0.039556 0.012221 0.013254 6 C -0.005746 -0.015851 0.025410 -0.203374 7 N 0.000241 0.000386 -0.000715 -0.001372 8 O 0.000032 -0.000018 0.000067 0.000094 9 O 0.000085 -0.000005 0.000119 0.005812 10 C 0.002088 0.002471 0.001145 0.001261 11 O 0.008574 0.000094 0.000003 0.000012 12 H 0.000535 0.000028 -0.000003 0.000030 13 H 0.522666 -0.004893 -0.000299 0.000064 14 H -0.004893 0.564036 -0.005105 -0.000295 15 H -0.000299 -0.005105 0.564125 -0.004788 16 H 0.000064 -0.000295 -0.004788 0.514540 Mulliken charges: 1 1 C -0.054258 2 C -0.192516 3 C -0.044692 4 C -0.510956 5 C 1.312732 6 C -0.585745 7 N -0.014880 8 O -0.158258 9 O -0.131165 10 C 0.148664 11 O -0.372498 12 H 0.122847 13 H 0.133610 14 H 0.104826 15 H 0.104745 16 H 0.137543 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083285 2 C -0.087771 3 C 0.060135 4 C -0.377346 5 C 1.312732 6 C -0.585745 7 N -0.014880 8 O -0.158258 9 O -0.131165 10 C 0.271511 11 O -0.372498 Electronic spatial extent (au): = 1596.0697 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9960 Y= -3.8072 Z= -0.4843 Tot= 4.8688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0875 YY= -64.7842 ZZ= -63.5497 XY= -6.6610 XZ= -0.1836 YZ= -3.2978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9470 YY= 0.3563 ZZ= 1.5907 XY= -6.6610 XZ= -0.1836 YZ= -3.2978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.1892 YYY= -40.0964 ZZZ= 0.0442 XYY= -12.4017 XXY= -8.2212 XXZ= 1.0825 XZZ= -8.4422 YZZ= 7.3655 YYZ= -0.9843 XYZ= 3.1946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.3280 YYYY= -965.6500 ZZZZ= -85.4330 XXXY= -18.0303 XXXZ= -4.0800 YYYX= -56.5915 YYYZ= -6.2834 ZZZX= -0.7505 ZZZY= 2.2161 XXYY= -334.7200 XXZZ= -192.0807 YYZZ= -173.8833 XXYZ= -11.1968 YYXZ= 1.0820 ZZXY= 7.7719 N-N= 5.726241762185D+02 E-N=-2.431566426945D+03 KE= 5.482368031483D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\12-May- 2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C7H5O3N 2-nitrobenzaldehyde isomer 2\\0,1\C\C,1,1.38825931\C,2,1.391843927,1,119.9648873\C,3,1.387685006 ,2,120.0890825,1,-0.39647096,0\C,4,1.396439516,3,121.2419136,2,0.84052 545,0\C,1,1.387279275,2,119.1883329,3,-0.62363303,0\N,6,1.475880204,1, 116.758934,2,-176.4498615,0\O,7,1.22648367,6,117.5058174,1,149.3444535 ,0\O,7,1.223398658,6,117.5499755,1,-29.70458809,0\C,5,1.499922611,6,12 5.2249948,1,174.6392336,0\O,10,1.207579458,5,121.8029068,6,164.4738314 ,0\H,10,1.09898644,5,117.0774901,6,-18.05050488,0\H,4,1.082508029,5,11 7.6018526,6,179.2626395,0\H,3,1.083010376,4,119.833621,5,-179.6154606, 0\H,2,1.082735228,1,119.6310432,6,179.1166734,0\H,1,1.080761942,2,121. 5662209,3,-179.660709,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-550.23 60522\RMSD=4.365e-09\Dipole=-1.0934359,-0.2794725,1.5477705\Quadrupole =-2.3441858,0.9465999,1.397586,-2.4234089,-4.7086876,0.3477137\PG=C01 [X(C7H5N1O3)]\\@ The archive entry for this job was punched. THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 16 minutes 21.1 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 Tue May 12 07:26:38 2026.