Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124449/Gau-31909.inp" -scrdir="/scratch/webmo-13362/124449/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31910. 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. 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 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,o-dinitromethyl 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 N 9 B9 4 A8 5 D7 0 O 10 B10 9 A9 4 D8 0 O 10 B11 9 A10 4 D9 0 H 8 B12 9 A11 4 D10 0 H 7 B13 6 A12 5 D11 0 H 6 B14 7 A13 8 D12 0 N 5 B15 6 A14 7 D13 0 O 16 B16 5 A15 6 D14 0 O 16 B17 5 A16 6 D15 0 O 3 B18 4 A17 5 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.43317 B2 1.32314 B3 1.51393 B4 1.389 B5 1.3847 B6 1.38443 B7 1.38532 B8 1.38886 B9 1.47819 B10 1.20978 B11 1.21044 B12 1.08116 B13 1.08126 B14 1.08084 B15 1.47919 B16 1.20973 B17 1.21095 B18 1.19331 B19 1.08512 B20 1.08918 B21 1.0888 A1 114.32419 A2 111.06328 A3 122.88354 A4 122.97401 A5 119.28578 A6 119.73031 A7 115.65992 A8 119.73759 A9 117.26151 A10 116.94997 A11 118.93145 A12 120.13272 A13 121.84245 A14 116.99194 A15 117.50657 A16 116.95363 A17 122.19627 A18 105.6554 A19 109.53762 A20 109.73436 D1 177.85995 D2 -76.12655 D3 -176.80189 D4 1.36902 D5 -0.90633 D6 -0.31614 D7 177.04242 D8 -25.26033 D9 156.2919 D10 -178.91275 D11 179.21862 D12 179.75609 D13 -177.73621 D14 159.42206 D15 -19.89789 D16 104.09363 D17 179.86959 D18 -60.527 D19 60.12177 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 1.433170 3 6 0 1.205684 0.000000 1.978170 4 6 0 1.119973 0.052756 3.488753 5 6 0 0.815489 1.214417 4.186711 6 6 0 0.799516 1.280386 5.569747 7 6 0 1.126001 0.153871 6.305280 8 6 0 1.444729 -1.025047 5.651306 9 6 0 1.419314 -1.056621 4.268886 10 7 0 1.692351 -2.356739 3.620657 11 8 0 1.209687 -2.542888 2.527063 12 8 0 2.356512 -3.152610 4.245670 13 1 0 1.703989 -1.925668 6.190360 14 1 0 1.130221 0.193529 7.385800 15 1 0 0.541664 2.216475 6.044579 16 7 0 0.508633 2.460767 3.451559 17 8 0 0.878080 2.536837 2.302135 18 8 0 -0.082344 3.325323 4.059570 19 8 0 2.249689 -0.039587 1.401557 20 1 0 -1.044866 -0.002378 -0.292822 21 1 0 0.505037 0.893632 -0.364251 22 1 0 0.510539 -0.888635 -0.367644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433170 0.000000 3 C 2.316642 1.323139 0.000000 4 C 3.664495 2.341483 1.513932 0.000000 5 C 4.434905 3.117983 2.550434 1.388997 0.000000 6 C 5.770676 4.403395 3.834552 2.437274 1.384701 7 C 6.406880 5.002900 4.330578 2.818348 2.389458 8 C 5.922434 4.575001 3.820967 2.437983 2.748852 9 C 4.621070 3.342482 2.531692 1.388859 2.351376 10 N 4.639766 3.633645 2.913560 2.480057 3.720546 11 O 3.783605 3.020964 2.601457 2.769525 4.126399 12 O 5.789458 4.837588 4.050298 3.518001 4.631324 13 H 6.703158 5.407645 4.658224 3.399105 3.829383 14 H 7.474283 6.062068 5.411619 3.899602 3.372750 15 H 6.460890 5.145023 4.678608 3.398289 2.128562 16 N 4.269349 3.223038 2.951631 2.484680 1.479187 17 O 3.536438 2.821643 2.578337 2.763555 2.303115 18 O 5.248301 4.238223 4.129045 3.532858 2.297431 19 O 2.650854 2.250259 1.193313 2.375115 3.374394 20 H 1.085124 2.017622 3.197246 4.357737 5.000772 21 H 1.089183 2.069870 2.603156 3.991348 4.572804 22 H 1.088799 2.072017 2.603025 4.016146 5.025731 6 7 8 9 10 6 C 0.000000 7 C 1.384426 0.000000 8 C 2.395407 1.385323 0.000000 9 C 2.745540 2.387095 1.383014 0.000000 10 N 4.221941 3.719021 2.440953 1.478194 0.000000 11 O 4.903427 4.642676 3.481376 2.299323 1.209779 12 O 4.881482 4.085213 2.708077 2.296095 1.210439 13 H 3.388512 2.161425 1.081162 2.127991 2.605634 14 H 2.142119 1.081256 2.142969 3.370698 4.582157 15 H 1.080841 2.159572 3.387870 3.825769 5.302242 16 N 2.442260 3.721107 4.226827 3.724161 4.963683 17 O 3.501733 4.665315 4.921896 4.132068 5.133092 18 O 2.690740 4.069572 4.877632 4.636832 5.968921 19 O 4.606423 5.034540 4.436153 3.153641 3.256413 20 H 6.278292 6.947807 6.525074 5.290821 5.324537 21 H 5.953875 6.739101 6.383673 5.109339 5.277700 22 H 6.327778 6.781853 6.092543 4.727737 4.411185 11 12 13 14 15 11 O 0.000000 12 O 2.154201 0.000000 13 H 3.747671 2.390186 0.000000 14 H 5.576883 4.749827 2.499857 0.000000 15 H 5.955730 5.946161 4.304602 2.497516 0.000000 16 N 5.136412 5.962824 5.307609 4.583121 2.604712 17 O 5.095505 6.191358 5.976150 5.603421 3.771167 18 O 6.201115 6.924324 5.941730 4.726759 2.357793 19 O 2.935112 4.217974 5.175685 6.092513 5.437354 20 H 4.414629 6.487777 7.299787 7.983146 6.899495 21 H 4.545976 6.407138 7.235251 7.806683 6.544032 22 H 3.406565 5.460391 6.745900 7.853088 7.124555 16 17 18 19 20 16 N 0.000000 17 O 1.209733 0.000000 18 O 1.210945 2.152371 0.000000 19 O 3.672267 3.054556 4.881191 0.000000 20 H 4.743503 4.108422 5.562675 3.704915 0.000000 21 H 4.125085 3.154187 5.082158 2.651940 1.791685 22 H 5.079843 4.358517 6.140780 2.622136 1.791740 21 22 21 H 0.000000 22 H 1.782279 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -0.920189 3.286070 -0.635443 2 8 0 -0.627378 1.891923 -0.792261 3 6 0 -0.174734 1.303537 0.303008 4 6 0 0.060194 -0.173735 0.069625 5 6 0 -0.971972 -1.101308 0.010012 6 6 0 -0.755742 -2.460869 -0.139106 7 6 0 0.542593 -2.936784 -0.205940 8 6 0 1.603949 -2.048773 -0.142077 9 6 0 1.343898 -0.695610 -0.023540 10 7 0 2.507069 0.216493 -0.036250 11 8 0 2.321446 1.345816 -0.428346 12 8 0 3.568569 -0.243169 0.320248 13 1 0 2.631430 -2.381517 -0.191832 14 1 0 0.727386 -3.997077 -0.309600 15 1 0 -1.608915 -3.122512 -0.189526 16 7 0 -2.376968 -0.653876 0.127422 17 8 0 -2.578512 0.429166 0.627276 18 8 0 -3.230196 -1.412769 -0.275656 19 8 0 0.040081 1.823005 1.355625 20 1 0 -1.273558 3.621917 -1.604892 21 1 0 -1.689057 3.413445 0.125436 22 1 0 -0.018057 3.820483 -0.342109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7109133 0.5623044 0.3399889 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1142.3924892479 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.21D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 6.15D-07 NBFU= 466 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) = -869.047685015 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 466 NBasis= 468 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 466 NOA= 58 NOB= 58 NVA= 408 NVB= 408 **** Warning!!: The largest alpha MO coefficient is 0.23396047D+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= 22 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= 7.89D-13 3.33D-08 XBig12= 3.14D+02 7.71D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.89D-13 3.33D-08 XBig12= 1.91D+00 3.07D-01. 3 vectors produced by pass 2 Test12= 7.89D-13 3.33D-08 XBig12= 3.98D-02 5.98D-02. 3 vectors produced by pass 3 Test12= 7.89D-13 3.33D-08 XBig12= 9.20D-04 7.82D-03. 3 vectors produced by pass 4 Test12= 7.89D-13 3.33D-08 XBig12= 2.78D-05 1.75D-03. 3 vectors produced by pass 5 Test12= 7.89D-13 3.33D-08 XBig12= 4.77D-07 1.26D-04. 3 vectors produced by pass 6 Test12= 7.89D-13 3.33D-08 XBig12= 7.85D-09 2.53D-05. 3 vectors produced by pass 7 Test12= 7.89D-13 3.33D-08 XBig12= 2.02D-10 3.62D-06. 3 vectors produced by pass 8 Test12= 7.89D-13 3.33D-08 XBig12= 2.57D-12 1.96D-07. 1 vectors produced by pass 9 Test12= 7.89D-13 3.33D-08 XBig12= 3.05D-14 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 28 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 131.7947 Anisotropy = 72.0231 XX= 118.9019 YX= -14.6521 ZX= -5.9490 XY= -13.4067 YY= 176.4313 ZY= 5.7149 XZ= -4.9820 YZ= -1.3978 ZZ= 100.0509 Eigenvalues: 98.5455 117.0285 179.8102 2 O Isotropic = 124.5159 Anisotropy = 166.1197 XX= 234.0507 YX= -16.3691 ZX= -5.7343 XY= 36.3647 YY= -2.9229 ZY= -61.3683 XZ= 22.9485 YZ= -221.1792 ZZ= 142.4199 Eigenvalues: -89.6442 227.9295 235.2623 3 C Isotropic = 9.6106 Anisotropy = 96.3724 XX= 59.4721 YX= 48.5438 ZX= -13.4715 XY= 42.1368 YY= -73.0624 ZY= 39.6735 XZ= -22.6959 YZ= 62.4623 ZZ= 42.4221 Eigenvalues: -106.7371 61.7100 73.8588 4 C Isotropic = 37.8867 Anisotropy = 186.3441 XX= -17.4644 YX= 1.0821 ZX= 11.4107 XY= -1.4168 YY= -27.8441 ZY= -20.5240 XZ= 19.1089 YZ= -16.9487 ZZ= 158.9686 Eigenvalues: -29.8655 -18.5905 162.1162 5 C Isotropic = 19.5530 Anisotropy = 122.2966 XX= -54.1889 YX= 13.3070 ZX= 7.4099 XY= 28.7996 YY= 12.9962 ZY= -10.7117 XZ= 19.4741 YZ= 11.9042 ZZ= 99.8517 Eigenvalues: -61.2522 18.8272 101.0841 6 C Isotropic = 38.4351 Anisotropy = 215.6218 XX= -37.2160 YX= -47.8231 ZX= 1.0533 XY= -26.9562 YY= -27.9280 ZY= -20.7315 XZ= 0.7007 YZ= -16.5207 ZZ= 180.4492 Eigenvalues: -70.7975 3.9198 182.1829 7 C Isotropic = 38.3299 Anisotropy = 215.2101 XX= 10.9183 YX= 15.8176 ZX= 4.1907 XY= 15.1689 YY= -75.4539 ZY= -24.6225 XZ= 2.9939 YZ= -23.5053 ZZ= 179.5253 Eigenvalues: -80.4249 13.6114 181.8033 8 C Isotropic = 36.6168 Anisotropy = 211.7855 XX= -62.0697 YX= 35.2440 ZX= 9.5169 XY= 14.9627 YY= -4.0509 ZY= -15.5228 XZ= 9.5664 YZ= -18.7883 ZZ= 175.9711 Eigenvalues: -72.3289 4.3722 177.8072 9 C Isotropic = 17.7739 Anisotropy = 127.5117 XX= -36.3428 YX= -34.9638 ZX= 4.3352 XY= -47.9593 YY= -5.7583 ZY= -6.0107 XZ= 14.3737 YZ= -39.2980 ZZ= 95.4229 Eigenvalues: -65.4229 15.9630 102.7817 10 N Isotropic = -177.7493 Anisotropy = 345.6516 XX= -291.8906 YX= -77.2670 ZX= -49.2548 XY= -74.5032 YY= -251.0235 ZY= 78.6416 XZ= -63.8692 YZ= 93.2357 ZZ= 9.6663 Eigenvalues: -350.2309 -235.7020 52.6852 11 O Isotropic = -403.2917 Anisotropy = 841.4973 XX= -554.8852 YX= -85.1691 ZX= -125.9266 XY= 161.3681 YY= -673.0266 ZY= 282.7700 XZ= -235.2636 YZ= 294.4492 ZZ= 18.0367 Eigenvalues: -817.7683 -549.8133 157.7065 12 O Isotropic = -381.1109 Anisotropy = 821.7363 XX= -626.6139 YX= 172.5536 ZX= -208.3776 XY= -54.8557 YY= -564.7662 ZY= 203.5528 XZ= -170.3299 YZ= 286.8008 ZZ= 48.0475 Eigenvalues: -770.9329 -539.1130 166.7133 13 H Isotropic = 22.6900 Anisotropy = 6.6232 XX= 22.2326 YX= 2.1262 ZX= 0.7619 XY= 1.9115 YY= 26.0757 ZY= 0.2024 XZ= 1.2052 YZ= 1.3334 ZZ= 19.7618 Eigenvalues: 19.4174 21.5472 27.1055 14 H Isotropic = 23.6215 Anisotropy = 5.9386 XX= 27.4471 YX= 0.7518 ZX= 0.0868 XY= 0.7867 YY= 23.0917 ZY= 0.2066 XZ= 0.0572 YZ= 0.2553 ZZ= 20.3258 Eigenvalues: 20.3066 22.9773 27.5806 15 H Isotropic = 22.4562 Anisotropy = 6.8420 XX= 24.1563 YX= -2.9472 ZX= -0.0561 XY= -2.7330 YY= 24.1932 ZY= 0.8692 XZ= 0.8161 YZ= 0.2846 ZZ= 19.0190 Eigenvalues: 18.8337 21.5173 27.0175 16 N Isotropic = -176.8349 Anisotropy = 344.6348 XX= -336.6438 YX= 43.0095 ZX= -2.7808 XY= 42.4408 YY= -184.8445 ZY= -110.2771 XZ= -11.4746 YZ= -128.2108 ZZ= -9.0166 Eigenvalues: -349.9139 -233.5124 52.9216 17 O Isotropic = -394.7886 Anisotropy = 835.9597 XX= -545.1595 YX= 121.1888 ZX= 13.5683 XY= -107.4431 YY= -610.6482 ZY= -364.6272 XZ= -110.1613 YZ= -396.4650 ZZ= -28.5581 Eigenvalues: -799.6084 -547.2753 162.5179 18 O Isotropic = -374.2151 Anisotropy = 816.2161 XX= -581.2800 YX= -172.4558 ZX= -119.1625 XY= 49.4601 YY= -539.1605 ZY= -319.6228 XZ= -39.3663 YZ= -372.4813 ZZ= -2.2046 Eigenvalues: -755.7614 -536.8128 169.9290 19 O Isotropic = -163.6622 Anisotropy = 683.3730 XX= 217.6090 YX= 115.0039 ZX= -169.0903 XY= 94.4341 YY= -282.7320 ZY= -78.2189 XZ= -207.5594 YZ= -32.0008 ZZ= -425.8636 Eigenvalues: -480.6198 -302.2865 291.9198 20 H Isotropic = 28.3102 Anisotropy = 7.6757 XX= 26.0131 YX= -1.6671 ZX= 1.8542 XY= -1.9791 YY= 30.5764 ZY= -3.2814 XZ= 1.4870 YZ= -2.6250 ZZ= 28.3412 Eigenvalues: 25.1165 26.3869 33.4274 21 H Isotropic = 27.9123 Anisotropy = 7.9846 XX= 29.1614 YX= -3.0009 ZX= -2.6352 XY= -3.2986 YY= 29.3481 ZY= 2.3904 XZ= -2.2168 YZ= 0.0326 ZZ= 25.2274 Eigenvalues: 24.0515 26.4500 33.2353 22 H Isotropic = 27.7642 Anisotropy = 8.1755 XX= 27.4058 YX= 2.0067 ZX= 0.5145 XY= 3.2387 YY= 32.0282 ZY= 0.8391 XZ= -0.0144 YZ= -0.7817 ZZ= 23.8585 Eigenvalues: 23.8372 26.2408 33.2145 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.69032 -19.68982 -19.68884 -19.68868 -19.68743 Alpha occ. eigenvalues -- -19.63412 -15.03027 -15.02849 -10.70574 -10.65132 Alpha occ. eigenvalues -- -10.65047 -10.63181 -10.61041 -10.61000 -10.60375 Alpha occ. eigenvalues -- -10.59978 -1.40383 -1.40221 -1.26374 -1.21743 Alpha occ. eigenvalues -- -1.21617 -1.17019 -1.05375 -0.96778 -0.93986 Alpha occ. eigenvalues -- -0.86994 -0.83195 -0.82915 -0.75439 -0.71674 Alpha occ. eigenvalues -- -0.70437 -0.67196 -0.66452 -0.65416 -0.64637 Alpha occ. eigenvalues -- -0.64181 -0.63707 -0.62778 -0.60146 -0.59509 Alpha occ. eigenvalues -- -0.58325 -0.56827 -0.52347 -0.50963 -0.50433 Alpha occ. eigenvalues -- -0.49243 -0.48154 -0.45084 -0.42615 -0.41816 Alpha occ. eigenvalues -- -0.41319 -0.41156 -0.40935 -0.40456 -0.39031 Alpha occ. eigenvalues -- -0.38985 -0.37486 -0.36463 Alpha virt. eigenvalues -- -0.08510 -0.07354 -0.01763 -0.00466 0.01218 Alpha virt. eigenvalues -- 0.01581 0.01892 0.02606 0.03652 0.03921 Alpha virt. eigenvalues -- 0.04494 0.04861 0.05453 0.06176 0.06792 Alpha virt. eigenvalues -- 0.07966 0.08155 0.09572 0.10293 0.10631 Alpha virt. eigenvalues -- 0.11181 0.11677 0.12033 0.12582 0.12851 Alpha virt. eigenvalues -- 0.13667 0.14541 0.14745 0.15772 0.16118 Alpha virt. eigenvalues -- 0.17001 0.17066 0.17479 0.18128 0.18615 Alpha virt. eigenvalues -- 0.19035 0.19505 0.19762 0.20289 0.20516 Alpha virt. eigenvalues -- 0.20669 0.20776 0.21968 0.22275 0.22724 Alpha virt. eigenvalues -- 0.23087 0.24008 0.24368 0.24797 0.25421 Alpha virt. eigenvalues -- 0.26528 0.26741 0.26981 0.28088 0.28353 Alpha virt. eigenvalues -- 0.28905 0.29748 0.30315 0.30687 0.31736 Alpha virt. eigenvalues -- 0.32039 0.32405 0.32876 0.33896 0.34141 Alpha virt. eigenvalues -- 0.34805 0.35096 0.35927 0.35971 0.36519 Alpha virt. eigenvalues -- 0.37151 0.38382 0.38694 0.38783 0.39420 Alpha virt. eigenvalues -- 0.41003 0.41645 0.42624 0.43109 0.43908 Alpha virt. eigenvalues -- 0.44907 0.45165 0.46050 0.47227 0.47830 Alpha virt. eigenvalues -- 0.48679 0.50390 0.51432 0.51829 0.52743 Alpha virt. eigenvalues -- 0.53414 0.54622 0.54924 0.55932 0.56135 Alpha virt. eigenvalues -- 0.56545 0.57234 0.57898 0.59532 0.61397 Alpha virt. eigenvalues -- 0.62019 0.62423 0.62685 0.63965 0.64301 Alpha virt. eigenvalues -- 0.65106 0.65673 0.67219 0.68109 0.69018 Alpha virt. eigenvalues -- 0.69909 0.70433 0.71988 0.72506 0.73158 Alpha virt. eigenvalues -- 0.73986 0.75101 0.76758 0.77709 0.78773 Alpha virt. eigenvalues -- 0.79665 0.80148 0.81763 0.82725 0.83141 Alpha virt. eigenvalues -- 0.83753 0.84648 0.84718 0.85790 0.88073 Alpha virt. eigenvalues -- 0.89603 0.90070 0.91594 0.93444 0.94030 Alpha virt. eigenvalues -- 0.95355 0.97022 0.97802 0.98612 0.99203 Alpha virt. eigenvalues -- 1.01040 1.01949 1.03517 1.05620 1.07880 Alpha virt. eigenvalues -- 1.08640 1.09939 1.10410 1.11635 1.12188 Alpha virt. eigenvalues -- 1.13106 1.14106 1.14302 1.15110 1.16424 Alpha virt. eigenvalues -- 1.17241 1.18823 1.19200 1.19617 1.20236 Alpha virt. eigenvalues -- 1.21370 1.21610 1.22637 1.23698 1.24947 Alpha virt. eigenvalues -- 1.25318 1.26370 1.26623 1.27926 1.29386 Alpha virt. eigenvalues -- 1.29813 1.30912 1.31367 1.32651 1.33202 Alpha virt. eigenvalues -- 1.34086 1.35320 1.36698 1.37016 1.38740 Alpha virt. eigenvalues -- 1.39610 1.41040 1.41611 1.42321 1.46439 Alpha virt. eigenvalues -- 1.47842 1.49682 1.50101 1.52288 1.54948 Alpha virt. eigenvalues -- 1.55881 1.57086 1.57487 1.60708 1.63011 Alpha virt. eigenvalues -- 1.63596 1.64739 1.65546 1.66412 1.66645 Alpha virt. eigenvalues -- 1.67718 1.69375 1.70663 1.71323 1.71871 Alpha virt. eigenvalues -- 1.75638 1.76718 1.77579 1.79377 1.80918 Alpha virt. eigenvalues -- 1.81785 1.82033 1.85102 1.85974 1.87340 Alpha virt. eigenvalues -- 1.89267 1.90766 1.91225 1.92254 1.96626 Alpha virt. eigenvalues -- 1.97809 1.98366 2.00729 2.05551 2.07705 Alpha virt. eigenvalues -- 2.08707 2.13884 2.14341 2.15941 2.18999 Alpha virt. eigenvalues -- 2.20519 2.21157 2.22331 2.23119 2.27682 Alpha virt. eigenvalues -- 2.30061 2.31260 2.32848 2.34963 2.35506 Alpha virt. eigenvalues -- 2.36328 2.41352 2.43048 2.50111 2.52439 Alpha virt. eigenvalues -- 2.55498 2.56114 2.59771 2.61636 2.62683 Alpha virt. eigenvalues -- 2.63369 2.64424 2.66253 2.69011 2.69786 Alpha virt. eigenvalues -- 2.70902 2.74067 2.74687 2.75373 2.77533 Alpha virt. eigenvalues -- 2.78751 2.81325 2.83426 2.87214 2.90264 Alpha virt. eigenvalues -- 2.97274 3.02471 3.04266 3.04920 3.06556 Alpha virt. eigenvalues -- 3.08760 3.11193 3.13944 3.14814 3.16854 Alpha virt. eigenvalues -- 3.18631 3.20790 3.21726 3.24566 3.25411 Alpha virt. eigenvalues -- 3.28239 3.29397 3.33952 3.37174 3.37825 Alpha virt. eigenvalues -- 3.38186 3.41575 3.43115 3.44035 3.45306 Alpha virt. eigenvalues -- 3.47439 3.48607 3.49239 3.52790 3.55653 Alpha virt. eigenvalues -- 3.56557 3.56709 3.57407 3.58454 3.61234 Alpha virt. eigenvalues -- 3.61336 3.63685 3.64105 3.70503 3.72527 Alpha virt. eigenvalues -- 3.73101 3.77614 3.78623 3.79491 3.80009 Alpha virt. eigenvalues -- 3.87594 3.87761 3.88553 3.90626 3.93891 Alpha virt. eigenvalues -- 3.94637 3.96078 3.98182 4.01802 4.06466 Alpha virt. eigenvalues -- 4.13201 4.19724 4.20972 4.25940 4.27519 Alpha virt. eigenvalues -- 4.38382 4.51399 4.54095 4.55614 4.64761 Alpha virt. eigenvalues -- 4.69276 4.76511 4.77399 4.82381 4.83089 Alpha virt. eigenvalues -- 4.85862 4.87396 5.02557 5.07105 5.07714 Alpha virt. eigenvalues -- 5.08844 5.11581 5.14126 5.15015 5.15938 Alpha virt. eigenvalues -- 5.17798 5.20786 5.25664 5.28124 5.28906 Alpha virt. eigenvalues -- 5.43027 5.47855 5.48358 5.52281 5.55096 Alpha virt. eigenvalues -- 5.57534 5.86709 6.06248 6.08595 6.21414 Alpha virt. eigenvalues -- 6.40269 6.40989 6.73500 6.74456 6.78147 Alpha virt. eigenvalues -- 6.79485 6.79967 6.81379 6.82329 6.84943 Alpha virt. eigenvalues -- 6.87128 6.91060 6.91716 6.93513 6.95805 Alpha virt. eigenvalues -- 6.96790 6.99634 7.02460 7.02865 7.04063 Alpha virt. eigenvalues -- 7.05155 7.12750 7.14132 7.15152 7.21808 Alpha virt. eigenvalues -- 7.22783 7.24154 7.25080 7.27030 7.27118 Alpha virt. eigenvalues -- 7.43013 7.49401 23.67898 24.04064 24.05883 Alpha virt. eigenvalues -- 24.08772 24.14720 24.16999 24.20208 24.40336 Alpha virt. eigenvalues -- 35.64878 35.65528 50.03862 50.03948 50.11909 Alpha virt. eigenvalues -- 50.13171 50.14751 50.18121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147181 0.130094 0.052428 -0.139550 -0.088811 -0.014811 2 O 0.130094 8.084657 0.115114 -0.085872 0.036554 0.066417 3 C 0.052428 0.115114 12.948686 -2.598771 -1.356584 -1.370411 4 C -0.139550 -0.085872 -2.598771 26.748776 -2.507028 -6.019251 5 C -0.088811 0.036554 -1.356584 -2.507028 12.271726 -2.145093 6 C -0.014811 0.066417 -1.370411 -6.019251 -2.145093 12.521992 7 C 0.006330 0.006048 0.598702 0.719613 -1.313880 -0.189070 8 C -0.034162 0.024865 -1.394778 -7.049819 1.715854 0.973303 9 C -0.075077 0.007678 -1.409616 -5.095671 0.021546 2.372380 10 N 0.025282 -0.004471 -0.122804 0.671978 -0.226155 -0.034554 11 O -0.018106 0.004450 0.257384 -0.653568 0.171434 -0.004285 12 O 0.001016 -0.000178 0.031924 0.132582 -0.033732 -0.004555 13 H 0.000053 0.000030 0.005585 0.022675 0.004444 -0.015423 14 H 0.000001 0.000003 0.001777 0.010261 0.005378 -0.029559 15 H 0.000094 0.000017 0.011133 0.042391 -0.016583 0.373375 16 N 0.014900 -0.007780 -0.193483 0.656773 -0.484890 -0.002835 17 O -0.005448 -0.005113 0.296906 -0.499547 -0.057302 0.224069 18 O -0.001355 -0.003213 0.045507 0.093095 -0.044589 -0.151514 19 O -0.023518 -0.092710 0.469464 0.133541 -0.062726 0.020588 20 H 0.407902 -0.050631 -0.006709 0.007793 0.004870 0.000200 21 H 0.421373 -0.036387 0.008027 0.009734 -0.008115 -0.001550 22 H 0.425734 -0.034457 -0.020590 -0.008847 0.007061 0.001217 7 8 9 10 11 12 1 C 0.006330 -0.034162 -0.075077 0.025282 -0.018106 0.001016 2 O 0.006048 0.024865 0.007678 -0.004471 0.004450 -0.000178 3 C 0.598702 -1.394778 -1.409616 -0.122804 0.257384 0.031924 4 C 0.719613 -7.049819 -5.095671 0.671978 -0.653568 0.132582 5 C -1.313880 1.715854 0.021546 -0.226155 0.171434 -0.033732 6 C -0.189070 0.973303 2.372380 -0.034554 -0.004285 -0.004555 7 C 7.410003 -0.377475 -1.320271 0.005951 -0.013930 0.122799 8 C -0.377475 13.922527 -1.394858 -0.125668 0.284137 -0.210976 9 C -1.320271 -1.394858 13.512396 -0.546304 0.095818 -0.035661 10 N 0.005951 -0.125668 -0.546304 6.814565 0.158820 0.280687 11 O -0.013930 0.284137 0.095818 0.158820 7.920256 -0.040138 12 O 0.122799 -0.210976 -0.035661 0.280687 -0.040138 7.867465 13 H -0.010710 0.414087 -0.068009 -0.004194 -0.000884 0.006998 14 H 0.378155 -0.033151 0.018068 -0.000551 0.000076 0.000116 15 H -0.024930 -0.027392 -0.003417 0.000191 -0.000032 0.000006 16 N 0.002224 -0.057677 -0.244770 0.014821 -0.007575 0.000144 17 O -0.002108 -0.022366 0.162483 -0.004308 0.002084 -0.000064 18 O 0.114995 -0.008651 -0.045595 0.000030 -0.000140 0.000009 19 O 0.002902 -0.020072 -0.075662 0.022795 -0.022297 -0.000298 20 H -0.000147 0.001488 0.007108 -0.001068 0.000503 -0.000005 21 H 0.000116 -0.001370 -0.009398 0.000569 -0.000235 0.000001 22 H -0.000048 0.001713 0.010553 -0.000303 0.001104 0.000034 13 14 15 16 17 18 1 C 0.000053 0.000001 0.000094 0.014900 -0.005448 -0.001355 2 O 0.000030 0.000003 0.000017 -0.007780 -0.005113 -0.003213 3 C 0.005585 0.001777 0.011133 -0.193483 0.296906 0.045507 4 C 0.022675 0.010261 0.042391 0.656773 -0.499547 0.093095 5 C 0.004444 0.005378 -0.016583 -0.484890 -0.057302 -0.044589 6 C -0.015423 -0.029559 0.373375 -0.002835 0.224069 -0.151514 7 C -0.010710 0.378155 -0.024930 0.002224 -0.002108 0.114995 8 C 0.414087 -0.033151 -0.027392 -0.057677 -0.022366 -0.008651 9 C -0.068009 0.018068 -0.003417 -0.244770 0.162483 -0.045595 10 N -0.004194 -0.000551 0.000191 0.014821 -0.004308 0.000030 11 O -0.000884 0.000076 -0.000032 -0.007575 0.002084 -0.000140 12 O 0.006998 0.000116 0.000006 0.000144 -0.000064 0.000009 13 H 0.468571 -0.003516 -0.000114 0.000071 -0.000011 0.000007 14 H -0.003516 0.509337 -0.003717 -0.000372 0.000056 0.000113 15 H -0.000114 -0.003717 0.469101 -0.008340 -0.000706 0.007378 16 N 0.000071 -0.000372 -0.008340 6.744139 0.191388 0.288125 17 O -0.000011 0.000056 -0.000706 0.191388 7.918425 -0.046346 18 O 0.000007 0.000113 0.007378 0.288125 -0.046346 7.867806 19 O -0.000019 0.000002 0.000018 -0.018108 0.004987 -0.000660 20 H 0.000000 0.000000 0.000000 -0.000582 0.000244 -0.000031 21 H 0.000000 0.000000 0.000000 0.003135 -0.000157 0.000099 22 H 0.000000 0.000000 0.000000 -0.000611 -0.000044 -0.000003 19 20 21 22 1 C -0.023518 0.407902 0.421373 0.425734 2 O -0.092710 -0.050631 -0.036387 -0.034457 3 C 0.469464 -0.006709 0.008027 -0.020590 4 C 0.133541 0.007793 0.009734 -0.008847 5 C -0.062726 0.004870 -0.008115 0.007061 6 C 0.020588 0.000200 -0.001550 0.001217 7 C 0.002902 -0.000147 0.000116 -0.000048 8 C -0.020072 0.001488 -0.001370 0.001713 9 C -0.075662 0.007108 -0.009398 0.010553 10 N 0.022795 -0.001068 0.000569 -0.000303 11 O -0.022297 0.000503 -0.000235 0.001104 12 O -0.000298 -0.000005 0.000001 0.000034 13 H -0.000019 0.000000 0.000000 0.000000 14 H 0.000002 0.000000 0.000000 0.000000 15 H 0.000018 0.000000 0.000000 0.000000 16 N -0.018108 -0.000582 0.003135 -0.000611 17 O 0.004987 0.000244 -0.000157 -0.000044 18 O -0.000660 -0.000031 0.000099 -0.000003 19 O 7.979935 0.004356 -0.007851 -0.006501 20 H 0.004356 0.506119 -0.022187 -0.021984 21 H -0.007851 -0.022187 0.493062 -0.030659 22 H -0.006501 -0.021984 -0.030659 0.493765 Mulliken charges: 1 1 C -0.231549 2 O -0.155113 3 C -0.368891 4 C 1.408710 5 C 0.106621 6 C -0.570631 7 C -0.115270 8 C -0.579561 9 C 0.116276 10 N 0.074692 11 O -0.134876 12 O -0.118174 13 H 0.180357 14 H 0.147525 15 H 0.181527 16 N 0.111300 17 O -0.157122 18 O -0.115068 19 O -0.308169 20 H 0.162761 21 H 0.181792 22 H 0.182864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295868 2 O -0.155113 3 C -0.368891 4 C 1.408710 5 C 0.106621 6 C -0.389104 7 C 0.032255 8 C -0.399204 9 C 0.116276 10 N 0.074692 11 O -0.134876 12 O -0.118174 16 N 0.111300 17 O -0.157122 18 O -0.115068 19 O -0.308169 Electronic spatial extent (au): = 3123.8775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0544 Y= -3.4945 Z= -1.9935 Tot= 4.0235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.5103 YY= -71.7389 ZZ= -93.9796 XY= -8.6556 XZ= -0.9060 YZ= -3.9677 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4340 YY= 19.3374 ZZ= -2.9034 XY= -8.6556 XZ= -0.9060 YZ= -3.9677 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4775 YYY= 5.1414 ZZZ= -3.4447 XYY= -7.3811 XXY= 1.4137 XXZ= -4.0862 XZZ= -2.3294 YZZ= 4.4023 YYZ= -15.2915 XYZ= 8.5605 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2233.4769 YYYY= -1455.6556 ZZZZ= -229.1319 XXXY= -54.7657 XXXZ= -21.3095 YYYX= -51.9329 YYYZ= -24.8605 ZZZX= 1.2024 ZZZY= -16.7328 XXYY= -591.4815 XXZZ= -352.4269 YYZZ= -345.4648 XXYZ= -1.2173 YYXZ= 3.4818 ZZXY= 3.0579 N-N= 1.142392489248D+03 E-N=-4.320219366786D+03 KE= 8.662828096924D+02 1\1\GINC-COMPUTE-0-3\SP\RM062X\6-311+G(2d,p)\C8H6N2O6\ZDANOVSKAIA\18-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\11. o,o-dinit romethyl benzoate\\0,1\C\O,1,1.433169922\C,2,1.323139431,1,114.3241896 \C,3,1.513932413,2,111.0632814,1,177.859953,0\C,4,1.388996772,3,122.88 35389,2,-76.12655242,0\C,5,1.384701149,4,122.9740112,3,-176.8018884,0\ C,6,1.384426106,5,119.2857816,4,1.36902459,0\C,7,1.385322554,6,119.730 3055,5,-0.90632674,0\C,4,1.388858953,5,115.6599242,6,-0.31614424,0\N,9 ,1.478194296,4,119.7375928,5,177.0424207,0\O,10,1.209779157,9,117.2615 076,4,-25.26032935,0\O,10,1.210438858,9,116.9499668,4,156.2919003,0\H, 8,1.081162338,9,118.931452,4,-178.9127504,0\H,7,1.081256257,6,120.1327 19,5,179.2186235,0\H,6,1.080840636,7,121.8424547,8,179.7560913,0\N,5,1 .47918733,6,116.991939,7,-177.7362114,0\O,16,1.20973302,5,117.5065732, 6,159.42206,0\O,16,1.210945283,5,116.9536344,6,-19.89789287,0\O,3,1.19 3312811,4,122.1962733,5,104.0936265,0\H,1,1.085124058,2,105.6553988,3, 179.8695928,0\H,1,1.08918295,2,109.5376247,3,-60.5269952,0\H,1,1.08879 9447,2,109.734365,3,60.12177,0\\Version=EM64L-G09RevD.01\State=1-A\HF= -869.047685\RMSD=4.970e-09\Dipole=-0.6788016,0.0833649,1.4275982\Quadr upole=-2.8425248,-12.1863242,15.028849,4.2034924,4.6526625,0.5871438\P G=C01 [X(C8H6N2O6)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 1 hours 29 minutes 20.9 seconds. File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 20:14:45 2017.