Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124429/Gau-19457.inp" -scrdir="/scratch/webmo-13362/124429/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19458. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 18-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; -------------------------- 11. o-nitromethyl benzoate -------------------------- 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 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 N 5 B13 6 A12 7 D11 0 O 14 B14 5 A13 6 D12 0 O 14 B15 5 A14 6 D13 0 O 3 B16 4 A15 5 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.43047 B2 1.33215 B3 1.49814 B4 1.38863 B5 1.38146 B6 1.38745 B7 1.38794 B8 1.38794 B9 1.08263 B10 1.08237 B11 1.08212 B12 1.0813 B13 1.47334 B14 1.21215 B15 1.21177 B16 1.19816 B17 1.08543 B18 1.08945 B19 1.08867 A1 114.85573 A2 111.47515 A3 123.85461 A4 122.35975 A5 118.74002 A6 120.02777 A7 118.08491 A8 118.49159 A9 119.68474 A10 119.62856 A11 121.98009 A12 117.38184 A13 117.12851 A14 117.29782 A15 123.47519 A16 105.68005 A17 109.51273 A18 110.2402 D1 175.01077 D2 -49.11179 D3 175.66982 D4 1.12222 D5 0.15978 D6 -1.73657 D7 -179.26169 D8 -179.96085 D9 179.38832 D10 -178.80268 D11 -174.84274 D12 143.93176 D13 -34.01845 D14 134.64813 D15 179.72605 D16 -60.906 D17 59.74368 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 1.430469 3 6 0 1.208751 0.000000 1.990418 4 6 0 1.122629 0.121246 3.481154 5 6 0 0.356917 1.076385 4.136663 6 6 0 0.230506 1.106135 5.512003 7 6 0 0.911952 0.160955 6.265184 8 6 0 1.704782 -0.788573 5.635739 9 6 0 1.807619 -0.808203 4.251406 10 1 0 2.416287 -1.548334 3.747610 11 1 0 2.245126 -1.519152 6.223787 12 1 0 0.831107 0.177168 7.344155 13 1 0 -0.380404 1.871587 5.970354 14 7 0 -0.283797 2.161767 3.373664 15 8 0 0.294690 2.558648 2.385152 16 8 0 -1.323635 2.607486 3.807775 17 8 0 2.239291 -0.150526 1.398041 18 1 0 -1.045026 -0.004997 -0.293354 19 1 0 0.499315 0.897314 -0.363895 20 1 0 0.514674 -0.882303 -0.376632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430469 0.000000 3 C 2.328699 1.332149 0.000000 4 C 3.659703 2.341005 1.498136 0.000000 5 C 4.289286 2.934191 2.547664 1.388631 0.000000 6 C 5.626619 4.235043 3.818646 2.426981 1.381458 7 C 6.333253 4.922605 4.288080 2.792273 2.382578 8 C 5.940512 4.605694 3.762481 2.410167 2.746276 9 C 4.689897 3.446500 2.474653 1.387939 2.381044 10 H 4.720208 3.688485 2.634996 2.128860 3.358796 11 H 6.788515 5.506751 4.615551 3.387173 3.828607 12 H 7.393154 5.974429 5.369963 3.874388 3.364736 13 H 6.268387 4.925251 4.676339 3.393953 2.130355 14 N 4.016887 2.920579 2.968889 2.480587 1.473342 15 O 3.510338 2.746806 2.745542 2.797791 2.295380 16 O 4.801057 3.768631 4.063835 3.503182 2.297106 17 O 2.644163 2.244579 1.198158 2.379108 3.542413 18 H 1.085431 2.015855 3.208605 4.354489 4.770732 19 H 1.089453 2.067421 2.617491 3.971801 4.506369 20 H 1.088669 2.075804 2.619756 4.032274 4.922517 6 7 8 9 10 6 C 0.000000 7 C 1.387449 0.000000 8 C 2.403896 1.387943 0.000000 9 C 2.782279 2.407652 1.388285 0.000000 10 H 3.864832 3.394536 2.156040 1.082627 0.000000 11 H 3.384887 2.145187 1.082367 2.141763 2.482257 12 H 2.140206 1.082116 2.148173 3.389634 4.292468 13 H 1.081302 2.164109 3.396530 3.863094 4.945496 14 N 2.439541 3.714021 4.216151 3.737000 4.603817 15 O 3.448349 4.602673 4.874275 4.136127 4.819208 16 O 2.752055 4.125800 4.903670 4.654943 5.591197 17 O 4.747536 5.054497 4.318667 2.959827 2.739648 18 H 6.046798 6.846293 6.582521 5.425640 5.540033 19 H 5.885749 6.682603 6.347517 5.091312 5.153683 20 H 6.221789 6.734979 6.129742 4.805823 4.590109 11 12 13 14 15 11 H 0.000000 12 H 2.476323 0.000000 13 H 4.295898 2.495224 0.000000 14 N 5.297907 4.576728 2.614639 0.000000 15 O 5.930242 5.527287 3.712342 1.212154 0.000000 16 O 5.966768 4.801598 2.471433 1.211768 2.155277 17 O 5.016074 6.119366 5.644271 3.951678 3.477857 18 H 7.455930 7.866677 6.572468 4.326818 3.942272 19 H 7.230817 7.748724 6.468835 4.022618 3.218565 20 H 6.853143 7.799561 6.976339 4.895777 4.417690 16 17 18 19 20 16 O 0.000000 17 O 5.109589 0.000000 18 H 4.870519 3.697125 0.000000 19 H 4.863195 2.688848 1.790009 0.000000 20 H 5.750415 2.580555 1.791443 1.779729 0.000000 Stoichiometry C8H7NO4 Framework group C1[X(C8H7NO4)] Deg. of freedom 54 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 3.287310 -0.274015 -0.677307 2 8 0 1.860687 -0.209241 -0.759723 3 6 0 1.213667 -0.926510 0.157616 4 6 0 -0.266729 -0.710588 0.078762 5 6 0 -0.864195 0.541905 0.027853 6 6 0 -2.226569 0.705282 -0.132369 7 6 0 -3.027829 -0.423806 -0.222685 8 6 0 -2.458342 -1.687360 -0.148516 9 6 0 -1.085271 -1.828689 -0.000062 10 1 0 -0.627563 -2.808464 0.051186 11 1 0 -3.084535 -2.568193 -0.207966 12 1 0 -4.097971 -0.312508 -0.338374 13 1 0 -2.638785 1.704322 -0.167161 14 7 0 -0.056104 1.755964 0.237104 15 8 0 0.887429 1.668424 0.993014 16 8 0 -0.412770 2.765571 -0.330228 17 8 0 1.728907 -1.705043 0.908613 18 1 0 3.656454 0.350802 -1.484461 19 1 0 3.613796 0.109568 0.288705 20 1 0 3.625058 -1.302275 -0.794811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1739843 0.7697761 0.5128073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 419 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.3442632760 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 393 RedAO= T EigKep= 1.06D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -664.562170518 A.U. after 16 cycles NFock= 16 Conv=0.79D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 393 NBasis= 393 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 393 NOA= 47 NOB= 47 NVA= 346 NVB= 346 **** Warning!!: The largest alpha MO coefficient is 0.20879446D+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= 20 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.42D-13 3.33D-08 XBig12= 1.74D+02 4.85D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.42D-13 3.33D-08 XBig12= 9.99D-01 2.71D-01. 3 vectors produced by pass 2 Test12= 5.42D-13 3.33D-08 XBig12= 2.01D-02 5.83D-02. 3 vectors produced by pass 3 Test12= 5.42D-13 3.33D-08 XBig12= 4.62D-04 6.56D-03. 3 vectors produced by pass 4 Test12= 5.42D-13 3.33D-08 XBig12= 7.33D-06 4.97D-04. 3 vectors produced by pass 5 Test12= 5.42D-13 3.33D-08 XBig12= 1.39D-07 8.94D-05. 3 vectors produced by pass 6 Test12= 5.42D-13 3.33D-08 XBig12= 3.78D-09 1.59D-05. 3 vectors produced by pass 7 Test12= 5.42D-13 3.33D-08 XBig12= 4.93D-11 1.13D-06. 3 vectors produced by pass 8 Test12= 5.42D-13 3.33D-08 XBig12= 4.63D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 132.5079 Anisotropy = 71.8585 XX= 180.3679 YX= -0.4298 ZX= 4.5894 XY= 2.7666 YY= 109.9366 ZY= 8.1720 XZ= -2.0919 YZ= 7.2730 ZZ= 107.2190 Eigenvalues: 100.7362 116.3739 180.4135 2 O Isotropic = 128.2613 Anisotropy = 164.6812 XX= 1.0503 YX= 41.0960 ZX= -36.5853 XY= 160.5982 YY= 194.9309 ZY= 29.9283 XZ= -153.6308 YZ= 47.9934 ZZ= 188.8028 Eigenvalues: -81.0346 227.7698 238.0488 3 C Isotropic = 4.3024 Anisotropy = 107.4349 XX= -73.7612 YX= -18.9223 ZX= 44.8971 XY= -37.9254 YY= 61.0483 ZY= 23.9182 XZ= 66.3987 YZ= 30.7284 ZZ= 25.6202 Eigenvalues: -106.9279 43.9095 75.9257 4 C Isotropic = 36.0905 Anisotropy = 188.7462 XX= -47.3829 YX= 25.7767 ZX= -17.2984 XY= 0.9915 YY= -1.0090 ZY= -5.2295 XZ= -36.0870 YZ= -26.0229 ZZ= 156.6635 Eigenvalues: -53.3161 -0.3336 161.9214 5 C Isotropic = 15.4687 Anisotropy = 132.3421 XX= -11.8871 YX= -40.7380 ZX= -17.9811 XY= -26.8925 YY= -42.6759 ZY= -12.7314 XZ= 19.5777 YZ= -25.3514 ZZ= 100.9690 Eigenvalues: -65.9047 8.6140 103.6967 6 C Isotropic = 43.7366 Anisotropy = 200.7530 XX= 2.7056 YX= 19.7712 ZX= -21.0008 XY= 39.4330 YY= -47.2577 ZY= 0.4348 XZ= -14.3685 YZ= 1.1875 ZZ= 175.7618 Eigenvalues: -61.2972 14.9349 177.5719 7 C Isotropic = 36.7447 Anisotropy = 216.5067 XX= -82.7796 YX= 4.7275 ZX= -28.5920 XY= 10.3020 YY= 14.9306 ZY= 2.1359 XZ= -27.4565 YZ= 3.3789 ZZ= 178.0829 Eigenvalues: -86.3515 15.5030 181.0825 8 C Isotropic = 34.0005 Anisotropy = 224.0633 XX= -21.4663 YX= -51.1134 ZX= -22.0366 XY= -52.0505 YY= -57.4266 ZY= -3.4706 XZ= -22.9697 YZ= -4.9237 ZZ= 180.8945 Eigenvalues: -95.0617 13.6872 183.3761 9 C Isotropic = 36.2425 Anisotropy = 209.3900 XX= 2.8360 YX= 37.8745 ZX= -17.0418 XY= 30.1479 YY= -67.3960 ZY= 2.4378 XZ= -24.9082 YZ= 3.5923 ZZ= 173.2876 Eigenvalues: -81.6189 14.5107 175.8359 10 H Isotropic = 23.4843 Anisotropy = 8.3346 XX= 27.4131 YX= 2.9656 ZX= 0.7980 XY= 3.2406 YY= 22.5225 ZY= -0.2394 XZ= 1.3419 YZ= 0.4995 ZZ= 20.5174 Eigenvalues: 20.2400 21.1723 29.0408 11 H Isotropic = 23.5724 Anisotropy = 6.5751 XX= 26.1697 YX= -2.6200 ZX= 0.6672 XY= -2.6368 YY= 23.8462 ZY= -0.4471 XZ= 0.3896 YZ= -0.6171 ZZ= 20.7014 Eigenvalues: 20.6112 22.1503 27.9558 12 H Isotropic = 23.6172 Anisotropy = 6.1038 XX= 22.7177 YX= 0.5647 ZX= 0.3784 XY= 0.6712 YY= 27.6094 ZY= -0.0420 XZ= 0.3213 YZ= 0.0182 ZZ= 20.5246 Eigenvalues: 20.4685 22.6967 27.6864 13 H Isotropic = 23.3017 Anisotropy = 6.1898 XX= 26.3822 YX= 2.0925 ZX= 1.0613 XY= 2.1819 YY= 23.0460 ZY= -0.4421 XZ= -0.2700 YZ= -0.5263 ZZ= 20.4768 Eigenvalues: 20.2612 22.2156 27.4282 14 N Isotropic = -188.3849 Anisotropy = 365.1519 XX= -168.4468 YX= -91.6996 ZX= -144.8554 XY= -87.8244 YY= -305.0646 ZY= 42.4135 XZ= -164.7277 YZ= 59.4877 ZZ= -91.6433 Eigenvalues: -353.1561 -267.0484 55.0497 15 O Isotropic = -411.3141 Anisotropy = 839.6913 XX= -409.6521 YX= 50.5852 ZX= -433.8299 XY= -153.4684 YY= -536.6881 ZY= 94.3843 XZ= -458.9953 YZ= 287.1016 ZZ= -287.6022 Eigenvalues: -828.3213 -554.1012 148.4800 16 O Isotropic = -392.7146 Anisotropy = 830.3618 XX= -346.6425 YX= -119.8039 ZX= -345.7961 XY= 77.7452 YY= -613.3269 ZY= 279.1009 XZ= -443.4714 YZ= 160.6689 ZZ= -218.1745 Eigenvalues: -793.2846 -545.7191 160.8599 17 O Isotropic = -158.8952 Anisotropy = 696.7138 XX= -300.8178 YX= 75.5664 ZX= 11.8873 XY= 52.6978 YY= -32.1272 ZY= 362.5266 XZ= 22.6914 YZ= 404.6047 ZZ= -143.7407 Eigenvalues: -480.3071 -301.9592 305.5806 18 H Isotropic = 28.5194 Anisotropy = 7.6963 XX= 31.2614 YX= 2.0326 ZX= -3.1515 XY= 1.0088 YY= 26.7284 ZY= -2.0403 XZ= -2.5960 YZ= -2.2073 ZZ= 27.5684 Eigenvalues: 24.8804 27.0275 33.6502 19 H Isotropic = 28.2697 Anisotropy = 7.9134 XX= 31.2884 YX= 1.6019 ZX= 3.9704 XY= 2.1442 YY= 26.5067 ZY= 1.9752 XZ= 1.4706 YZ= 1.9552 ZZ= 27.0139 Eigenvalues: 24.7395 26.5243 33.5452 20 H Isotropic = 28.0233 Anisotropy = 8.1744 XX= 30.8853 YX= -4.0307 ZX= -0.9390 XY= -2.0922 YY= 28.4459 ZY= 0.7241 XZ= -2.7712 YZ= 1.3369 ZZ= 24.7387 Eigenvalues: 24.2116 26.3854 33.4729 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) 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 -- -19.68319 -19.67365 -19.67323 -19.62928 -15.01219 Alpha occ. eigenvalues -- -10.69300 -10.62743 -10.59762 -10.59670 -10.58571 Alpha occ. eigenvalues -- -10.58188 -10.58123 -10.58034 -1.38581 -1.25567 Alpha occ. eigenvalues -- -1.19955 -1.16160 -1.02091 -0.92669 -0.90469 Alpha occ. eigenvalues -- -0.84201 -0.81043 -0.74463 -0.71092 -0.68302 Alpha occ. eigenvalues -- -0.65882 -0.64081 -0.62483 -0.61734 -0.58505 Alpha occ. eigenvalues -- -0.58119 -0.57506 -0.55316 -0.54139 -0.51131 Alpha occ. eigenvalues -- -0.49005 -0.47473 -0.46584 -0.45796 -0.44315 Alpha occ. eigenvalues -- -0.40161 -0.40095 -0.39784 -0.38267 -0.37825 Alpha occ. eigenvalues -- -0.34803 -0.34387 Alpha virt. eigenvalues -- -0.06115 -0.02479 0.00176 0.00951 0.01748 Alpha virt. eigenvalues -- 0.02151 0.03308 0.04114 0.04440 0.05191 Alpha virt. eigenvalues -- 0.05497 0.06232 0.06259 0.06953 0.08106 Alpha virt. eigenvalues -- 0.08904 0.09254 0.10012 0.11611 0.12018 Alpha virt. eigenvalues -- 0.12815 0.13098 0.13460 0.13758 0.14479 Alpha virt. eigenvalues -- 0.15371 0.15716 0.16170 0.16831 0.17898 Alpha virt. eigenvalues -- 0.18977 0.19302 0.19636 0.19975 0.20202 Alpha virt. eigenvalues -- 0.20649 0.21244 0.21624 0.21785 0.22070 Alpha virt. eigenvalues -- 0.23006 0.23334 0.23829 0.24169 0.25114 Alpha virt. eigenvalues -- 0.26196 0.26650 0.26910 0.27326 0.27552 Alpha virt. eigenvalues -- 0.28944 0.29501 0.30183 0.31512 0.32008 Alpha virt. eigenvalues -- 0.32215 0.33613 0.34169 0.34426 0.34824 Alpha virt. eigenvalues -- 0.35919 0.36282 0.36904 0.37372 0.38117 Alpha virt. eigenvalues -- 0.38514 0.39202 0.40434 0.42336 0.44805 Alpha virt. eigenvalues -- 0.45481 0.46200 0.46988 0.48492 0.49643 Alpha virt. eigenvalues -- 0.50234 0.52168 0.52636 0.53254 0.53632 Alpha virt. eigenvalues -- 0.54439 0.55118 0.55328 0.56973 0.57339 Alpha virt. eigenvalues -- 0.60049 0.61460 0.61642 0.62395 0.63925 Alpha virt. eigenvalues -- 0.64319 0.64782 0.65662 0.66170 0.66969 Alpha virt. eigenvalues -- 0.67724 0.67981 0.69819 0.70843 0.71754 Alpha virt. eigenvalues -- 0.73148 0.73251 0.74192 0.75335 0.76232 Alpha virt. eigenvalues -- 0.77673 0.79746 0.80491 0.81488 0.82081 Alpha virt. eigenvalues -- 0.82478 0.82987 0.83976 0.84559 0.85200 Alpha virt. eigenvalues -- 0.86172 0.87831 0.91639 0.91986 0.93297 Alpha virt. eigenvalues -- 0.94338 0.95853 0.96878 0.99700 0.99847 Alpha virt. eigenvalues -- 1.01049 1.02399 1.04014 1.06247 1.07644 Alpha virt. eigenvalues -- 1.10179 1.11671 1.12721 1.13976 1.14982 Alpha virt. eigenvalues -- 1.16206 1.17096 1.17761 1.19237 1.19374 Alpha virt. eigenvalues -- 1.20132 1.21975 1.23548 1.25103 1.25266 Alpha virt. eigenvalues -- 1.25740 1.26216 1.28378 1.29095 1.29866 Alpha virt. eigenvalues -- 1.32040 1.34018 1.34219 1.35308 1.37429 Alpha virt. eigenvalues -- 1.38445 1.39632 1.40238 1.41559 1.43055 Alpha virt. eigenvalues -- 1.44512 1.47888 1.49416 1.50126 1.53260 Alpha virt. eigenvalues -- 1.53741 1.56155 1.58775 1.59349 1.60346 Alpha virt. eigenvalues -- 1.62275 1.64344 1.65375 1.65977 1.66937 Alpha virt. eigenvalues -- 1.68714 1.70186 1.71182 1.72339 1.75673 Alpha virt. eigenvalues -- 1.76693 1.78322 1.81573 1.83287 1.86109 Alpha virt. eigenvalues -- 1.87714 1.90029 1.91192 1.92997 1.96415 Alpha virt. eigenvalues -- 1.98371 2.00139 2.01093 2.03226 2.07303 Alpha virt. eigenvalues -- 2.08654 2.13618 2.17530 2.19444 2.21477 Alpha virt. eigenvalues -- 2.22093 2.25585 2.29376 2.31729 2.34216 Alpha virt. eigenvalues -- 2.34512 2.37438 2.38908 2.42842 2.45307 Alpha virt. eigenvalues -- 2.47263 2.55978 2.56271 2.60648 2.62815 Alpha virt. eigenvalues -- 2.62940 2.64420 2.66403 2.67754 2.68953 Alpha virt. eigenvalues -- 2.71330 2.72994 2.74726 2.76231 2.76598 Alpha virt. eigenvalues -- 2.78641 2.80255 2.88280 2.89154 2.92143 Alpha virt. eigenvalues -- 2.98514 3.00099 3.02085 3.06805 3.08156 Alpha virt. eigenvalues -- 3.10995 3.13825 3.15027 3.15430 3.18914 Alpha virt. eigenvalues -- 3.19531 3.21212 3.22330 3.26223 3.27131 Alpha virt. eigenvalues -- 3.27573 3.29650 3.32265 3.36269 3.36694 Alpha virt. eigenvalues -- 3.40004 3.42666 3.43910 3.44881 3.46248 Alpha virt. eigenvalues -- 3.47559 3.49120 3.50716 3.53184 3.54884 Alpha virt. eigenvalues -- 3.56709 3.57982 3.58666 3.58980 3.62780 Alpha virt. eigenvalues -- 3.64681 3.65466 3.67904 3.70047 3.73100 Alpha virt. eigenvalues -- 3.76845 3.77464 3.78804 3.80651 3.85298 Alpha virt. eigenvalues -- 3.87111 3.90772 3.91404 3.92293 3.94989 Alpha virt. eigenvalues -- 3.95947 3.98259 4.02596 4.05316 4.14833 Alpha virt. eigenvalues -- 4.18069 4.20926 4.27079 4.32954 4.50138 Alpha virt. eigenvalues -- 4.54774 4.58940 4.69340 4.77974 4.82236 Alpha virt. eigenvalues -- 4.85620 4.90296 5.05831 5.07519 5.12756 Alpha virt. eigenvalues -- 5.15152 5.17310 5.21764 5.28078 5.31132 Alpha virt. eigenvalues -- 5.42956 5.48183 5.49214 5.57026 5.85219 Alpha virt. eigenvalues -- 6.06306 6.20499 6.41624 6.76206 6.78748 Alpha virt. eigenvalues -- 6.81833 6.82796 6.84538 6.88760 6.94238 Alpha virt. eigenvalues -- 6.95675 6.98342 7.01278 7.03956 7.05368 Alpha virt. eigenvalues -- 7.13004 7.14392 7.21001 7.24453 7.25727 Alpha virt. eigenvalues -- 7.26770 7.41863 7.47217 23.71748 24.04642 Alpha virt. eigenvalues -- 24.06935 24.08447 24.14400 24.16898 24.20905 Alpha virt. eigenvalues -- 24.34835 35.66538 50.05122 50.09299 50.13322 Alpha virt. eigenvalues -- 50.16631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118978 0.136732 0.059965 -0.170914 -0.116533 -0.051191 2 O 0.136732 8.180745 0.165102 -0.225042 0.112882 0.089891 3 C 0.059965 0.165102 8.315713 -0.749533 -2.290608 0.254433 4 C -0.170914 -0.225042 -0.749533 18.651456 -6.830550 -4.531649 5 C -0.116533 0.112882 -2.290608 -6.830550 21.246849 -4.042586 6 C -0.051191 0.089891 0.254433 -4.531649 -4.042586 19.979047 7 C 0.009706 0.000921 -0.055774 -0.913197 0.552998 -2.600421 8 C -0.019257 0.016754 -0.251972 0.302642 -0.667142 1.766550 9 C 0.048921 -0.025427 -0.068265 -1.215829 -0.863160 -4.904404 10 H 0.000711 0.001443 0.058238 -0.024803 -0.020771 0.013424 11 H 0.000028 0.000039 0.004972 0.019608 -0.016287 -0.001448 12 H 0.000005 0.000000 0.002214 0.012552 0.006994 -0.002724 13 H 0.000126 -0.000008 0.008495 0.024177 -0.094887 0.419121 14 N 0.012187 -0.018831 -0.247376 0.011492 0.044088 -0.272831 15 O -0.000190 -0.001883 0.205053 0.015886 -0.401960 0.326096 16 O -0.000402 -0.007572 0.090526 0.222608 0.026327 -0.377969 17 O -0.016763 -0.079464 0.328362 0.022112 0.064653 0.008371 18 H 0.403333 -0.051165 -0.009285 0.005096 0.027514 0.002233 19 H 0.420505 -0.036907 0.005258 0.059161 -0.078111 -0.010823 20 H 0.429080 -0.037514 0.005754 -0.032908 0.039115 0.005547 7 8 9 10 11 12 1 C 0.009706 -0.019257 0.048921 0.000711 0.000028 0.000005 2 O 0.000921 0.016754 -0.025427 0.001443 0.000039 0.000000 3 C -0.055774 -0.251972 -0.068265 0.058238 0.004972 0.002214 4 C -0.913197 0.302642 -1.215829 -0.024803 0.019608 0.012552 5 C 0.552998 -0.667142 -0.863160 -0.020771 -0.016287 0.006994 6 C -2.600421 1.766550 -4.904404 0.013424 -0.001448 -0.002724 7 C 7.103012 -0.208006 1.941415 0.003635 -0.020235 0.365364 8 C -0.208006 6.399923 -1.589885 -0.023327 0.373019 -0.030652 9 C 1.941415 -1.589885 12.823822 0.338921 -0.013925 -0.006818 10 H 0.003635 -0.023327 0.338921 0.492369 -0.004073 -0.000216 11 H -0.020235 0.373019 -0.013925 -0.004073 0.523472 -0.004513 12 H 0.365364 -0.030652 -0.006818 -0.000216 -0.004513 0.522974 13 H -0.006733 0.005172 -0.003569 0.000045 -0.000182 -0.003874 14 N 0.013606 -0.001874 0.204305 -0.000169 0.000231 -0.000495 15 O -0.040908 0.014735 -0.072458 0.000191 -0.000015 0.000085 16 O 0.099275 -0.011319 -0.016291 0.000073 -0.000002 0.000092 17 O 0.001994 -0.002966 -0.082640 0.003760 0.000031 0.000005 18 H 0.000022 0.000056 -0.006700 -0.000003 0.000000 0.000000 19 H -0.000079 0.001283 0.023263 0.000002 0.000000 0.000000 20 H -0.000387 -0.001107 -0.023079 0.000053 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000126 0.012187 -0.000190 -0.000402 -0.016763 0.403333 2 O -0.000008 -0.018831 -0.001883 -0.007572 -0.079464 -0.051165 3 C 0.008495 -0.247376 0.205053 0.090526 0.328362 -0.009285 4 C 0.024177 0.011492 0.015886 0.222608 0.022112 0.005096 5 C -0.094887 0.044088 -0.401960 0.026327 0.064653 0.027514 6 C 0.419121 -0.272831 0.326096 -0.377969 0.008371 0.002233 7 C -0.006733 0.013606 -0.040908 0.099275 0.001994 0.000022 8 C 0.005172 -0.001874 0.014735 -0.011319 -0.002966 0.000056 9 C -0.003569 0.204305 -0.072458 -0.016291 -0.082640 -0.006700 10 H 0.000045 -0.000169 0.000191 0.000073 0.003760 -0.000003 11 H -0.000182 0.000231 -0.000015 -0.000002 0.000031 0.000000 12 H -0.003874 -0.000495 0.000085 0.000092 0.000005 0.000000 13 H 0.480516 -0.003725 -0.000839 0.008827 0.000008 0.000000 14 N -0.003725 6.662778 0.293869 0.238017 -0.000602 -0.000794 15 O -0.000839 0.293869 7.844708 -0.047691 -0.005988 0.000273 16 O 0.008827 0.238017 -0.047691 7.898311 -0.000121 -0.000079 17 O 0.000008 -0.000602 -0.005988 -0.000121 8.165522 0.003854 18 H 0.000000 -0.000794 0.000273 -0.000079 0.003854 0.506539 19 H 0.000001 0.007752 -0.002882 -0.000023 -0.005321 -0.022064 20 H 0.000000 -0.001762 0.000081 0.000002 -0.008984 -0.023368 19 20 1 C 0.420505 0.429080 2 O -0.036907 -0.037514 3 C 0.005258 0.005754 4 C 0.059161 -0.032908 5 C -0.078111 0.039115 6 C -0.010823 0.005547 7 C -0.000079 -0.000387 8 C 0.001283 -0.001107 9 C 0.023263 -0.023079 10 H 0.000002 0.000053 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000001 0.000000 14 N 0.007752 -0.001762 15 O -0.002882 0.000081 16 O -0.000023 0.000002 17 O -0.005321 -0.008984 18 H -0.022064 -0.023368 19 H 0.486719 -0.030758 20 H -0.030758 0.505579 Mulliken charges: 1 1 C -0.265027 2 O -0.220699 3 C 0.168728 4 C 1.347635 5 C -0.698825 6 C -0.068668 7 C -0.246206 8 C -0.072628 9 C -0.488198 10 H 0.160496 11 H 0.139280 12 H 0.139007 13 H 0.167332 14 N 0.060132 15 O -0.126163 16 O -0.122590 17 O -0.395822 18 H 0.164538 19 H 0.183023 20 H 0.174656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.257190 2 O -0.220699 3 C 0.168728 4 C 1.347635 5 C -0.698825 6 C 0.098664 7 C -0.107200 8 C 0.066652 9 C -0.327702 14 N 0.060132 15 O -0.126163 16 O -0.122590 17 O -0.395822 Electronic spatial extent (au): = 2180.9102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5031 Y= -2.2505 Z= -1.8066 Tot= 3.8202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4516 YY= -79.7541 ZZ= -78.9096 XY= 3.0695 XZ= -4.5968 YZ= 3.1189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5868 YY= -7.7157 ZZ= -6.8712 XY= 3.0695 XZ= -4.5968 YZ= 3.1189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6522 YYY= -21.7536 ZZZ= 0.5828 XYY= -13.2730 XXY= 3.9024 XXZ= -15.6897 XZZ= 9.8348 YZZ= 8.5632 YYZ= -4.7370 XYZ= 1.8170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1404.4143 YYYY= -1002.3509 ZZZZ= -195.3553 XXXY= 9.7746 XXXZ= -17.3915 YYYX= 19.7309 YYYZ= 16.6908 ZZZX= -8.0518 ZZZY= -0.6683 XXYY= -418.8116 XXZZ= -322.1367 YYZZ= -205.1166 XXYZ= 11.0995 YYXZ= -17.1155 ZZXY= -2.2820 N-N= 7.963442632760D+02 E-N=-3.147412447887D+03 KE= 6.623639150573D+02 1\1\GINC-COMPUTE-0-4\SP\RM062X\6-311+G(2d,p)\C8H7N1O4\ZDANOVSKAIA\18-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\11. o-nitrome thyl benzoate\\0,1\C\O,1,1.430468938\C,2,1.332148843,1,114.8557313\C,3 ,1.498136369,2,111.4751452,1,175.010766,0\C,4,1.388631003,3,123.854606 4,2,-49.11179179,0\C,5,1.381457943,4,122.3597518,3,175.6698195,0\C,6,1 .387448838,5,118.7400155,4,1.12221949,0\C,7,1.387942792,6,120.0277653, 5,0.1597758,0\C,4,1.387938786,5,118.0849103,6,-1.73657274,0\H,9,1.0826 2737,4,118.491586,5,-179.2616932,0\H,8,1.082367197,9,119.6847447,4,-17 9.9608531,0\H,7,1.082116024,6,119.6285573,5,179.3883197,0\H,6,1.081301 732,7,121.9800879,8,-178.8026776,0\N,5,1.473341882,6,117.3818428,7,-17 4.8427374,0\O,14,1.212154158,5,117.128514,6,143.931759,0\O,14,1.211768 348,5,117.2978166,6,-34.01844964,0\O,3,1.198157913,4,123.4751874,5,134 .6481292,0\H,1,1.085431323,2,105.6800546,3,179.7260533,0\H,1,1.0894531 7,2,109.512732,3,-60.90600372,0\H,1,1.088668696,2,110.2401951,3,59.743 67573,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-664.5621705\RMSD=7.903 e-09\Dipole=0.0577584,-1.1354851,0.9829988\Quadrupole=-6.899262,-3.247 7508,10.1470128,0.8828122,5.4019363,0.2411744\PG=C01 [X(C8H7N1O4)]\\@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 50 minutes 53.1 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 19:07:18 2017.