Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124431/Gau-17037.inp" -scrdir="/scratch/webmo-13362/124431/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17038. 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. m,p-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 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 6 A10 5 D9 0 O 12 B12 7 A11 6 D10 0 O 12 B13 7 A12 6 D11 0 N 6 B14 7 A13 8 D12 0 O 15 B15 6 A14 7 D13 0 O 15 B16 6 A15 7 D14 0 H 5 B17 6 A16 7 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 1.43201 B2 1.33341 B3 1.49636 B4 1.3911 B5 1.37686 B6 1.38646 B7 1.37924 B8 1.38867 B9 1.08108 B10 1.08158 B11 1.47352 B12 1.20941 B13 1.2081 B14 1.47325 B15 1.20897 B16 1.20864 B17 1.08264 B18 1.19973 B19 1.08539 B20 1.08862 B21 1.08865 A1 114.85573 A2 112.31918 A3 117.35098 A4 119.06114 A5 120.47487 A6 120.72146 A7 120.51528 A8 119.78881 A9 121.86348 A10 121.49788 A11 116.65233 A12 116.58652 A13 121.49663 A14 116.50203 A15 116.76219 A16 120.48099 A17 123.43127 A18 105.68289 A19 109.99815 A20 109.983 D1 -179.82046 D2 -179.68043 D3 -179.32467 D4 -0.83005 D5 1.17053 D6 -0.00199 D7 -179.90864 D8 179.13767 D9 -174.00483 D10 -141.81679 D11 41.00571 D12 -173.82606 D13 40.33592 D14 -142.42595 D15 -179.88812 D16 0.36822 D17 179.97713 D18 -60.25461 D19 60.21175 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 1.432013 3 6 0 1.209898 0.000000 1.992494 4 6 0 1.143677 -0.004338 3.487377 5 6 0 2.349738 0.002172 4.180578 6 6 0 2.330021 -0.015724 5.557180 7 6 0 1.125149 -0.022581 6.243125 8 6 0 -0.073726 -0.035858 5.561338 9 6 0 -0.063630 -0.028578 4.173108 10 1 0 -0.993988 -0.034892 3.622535 11 1 0 -0.996445 -0.040764 6.125587 12 7 0 1.074572 0.089617 7.711493 13 8 0 0.241263 -0.578974 8.278293 14 8 0 1.834385 0.879378 8.219900 15 7 0 3.617876 -0.136697 6.262354 16 8 0 3.659239 -0.924097 7.178811 17 8 0 4.536752 0.521411 5.834137 18 1 0 3.290515 0.005706 3.644825 19 8 0 2.239397 0.002257 1.376481 20 1 0 -1.044980 -0.000417 -0.293394 21 1 0 0.507549 0.888192 -0.372297 22 1 0 0.508276 -0.887922 -0.372037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432013 0.000000 3 C 2.331069 1.333414 0.000000 4 C 3.670124 2.352134 1.496355 0.000000 5 C 4.795675 3.616059 2.467175 1.391098 0.000000 6 C 6.025902 4.737747 3.736564 2.385713 1.376860 7 C 6.343744 4.940979 4.251536 2.755871 2.398820 8 C 5.561942 4.130138 3.792838 2.405073 2.789466 9 C 4.173691 2.741982 2.525425 1.388671 2.413576 10 H 3.756593 2.405746 2.741417 2.142152 3.390176 11 H 6.206237 4.798354 4.685304 3.397294 3.870639 12 N 7.786518 6.371390 5.721303 4.225727 3.755138 13 O 8.302021 6.874952 6.386294 4.908915 4.644854 14 O 8.467882 7.086161 6.320117 4.863620 4.165478 15 N 7.233588 6.036547 4.903952 3.720172 2.441567 16 O 8.110445 6.875294 5.809571 4.560778 3.400319 17 O 7.408855 6.342924 5.108625 4.158924 2.790501 18 H 4.910425 3.965357 2.656915 2.152626 1.082637 19 O 2.628613 2.240087 1.199727 2.378345 2.806266 20 H 1.085387 2.017180 3.210882 4.368577 5.616097 21 H 1.088622 2.074133 2.621911 4.012275 4.990728 22 H 1.088651 2.073969 2.621390 4.009929 4.990947 6 7 8 9 10 6 C 0.000000 7 C 1.386465 0.000000 8 C 2.403834 1.379243 0.000000 9 C 2.765029 2.387091 1.388285 0.000000 10 H 3.846070 3.370221 2.146122 1.081081 0.000000 11 H 3.374772 2.124925 1.081579 2.163901 2.503061 12 N 2.495659 1.473517 2.440799 3.718823 4.584106 13 O 3.476294 2.287517 2.788555 4.153124 4.847469 14 O 2.852532 2.285647 3.398013 4.561071 5.474609 15 N 1.473253 2.495412 3.758924 4.234398 5.314913 16 O 2.285093 2.847781 4.164158 4.867850 5.923708 17 O 2.287986 3.478827 4.652039 4.921892 5.982453 18 H 2.140119 3.382421 3.872061 3.395666 4.284753 19 O 4.181719 4.992634 4.781737 3.622983 3.937120 20 H 6.754264 6.887382 5.934852 4.573126 3.916412 21 H 6.268746 6.706322 6.033223 4.671983 4.366392 22 H 6.263793 6.699979 6.022431 4.660890 4.352133 11 12 13 14 15 11 H 0.000000 12 N 2.611744 0.000000 13 O 2.540814 1.209413 0.000000 14 O 3.639561 1.208104 2.160610 0.000000 15 N 4.617344 2.935919 3.957415 2.836412 0.000000 16 O 4.854375 2.826990 3.607012 2.768842 1.208968 17 O 5.569313 3.962020 5.063198 3.622540 1.208639 18 H 4.953217 4.631979 5.577527 4.880054 2.641761 19 O 5.746871 6.441803 7.208702 6.911277 5.078510 20 H 6.419291 8.281234 8.686943 9.030003 8.046032 21 H 6.734052 8.142905 8.778166 8.694045 7.398860 22 H 6.723167 8.162091 8.659963 8.871487 7.365398 16 17 18 19 20 16 O 0.000000 17 O 2.160479 0.000000 18 H 3.672812 2.571409 0.000000 19 O 6.044925 5.041632 2.500049 0.000000 20 H 8.877878 8.305099 5.857143 3.684512 0.000000 21 H 8.380739 7.408700 4.965980 2.615800 1.790587 22 H 8.182004 7.532027 4.967354 2.616585 1.790658 21 22 21 H 0.000000 22 H 1.776114 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 5.027458 -0.401495 0.001355 2 8 0 3.635586 -0.737839 -0.013701 3 6 0 2.806428 0.306240 0.006011 4 6 0 1.368991 -0.109321 -0.006771 5 6 0 0.411769 0.900006 0.004957 6 6 0 -0.921705 0.557104 0.007957 7 6 0 -1.305251 -0.775003 -0.017898 8 6 0 -0.360847 -1.780183 -0.022828 9 6 0 0.986134 -1.444145 -0.015297 10 1 0 1.739923 -2.219052 -0.022885 11 1 0 -0.692419 -2.809479 -0.043384 12 7 0 -2.719982 -1.166449 -0.146574 13 8 0 -3.078531 -2.124751 0.498236 14 8 0 -3.388589 -0.529314 -0.925380 15 7 0 -1.910459 1.640165 0.148737 16 8 0 -2.815080 1.446965 0.927157 17 8 0 -1.706776 2.648826 -0.485239 18 1 0 0.711391 1.940124 0.026966 19 8 0 3.163199 1.451396 0.032018 20 1 0 5.558250 -1.348056 -0.017258 21 1 0 5.274679 0.199625 -0.871934 22 1 0 5.264937 0.159347 0.903697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0883294 0.3103912 0.2504702 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 1090.7800006233 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= 1.18D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.90D-07 NBFU= 467 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) = -869.047492421 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 467 NBasis= 468 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 467 NOA= 58 NOB= 58 NVA= 409 NVB= 409 **** Warning!!: The largest alpha MO coefficient is 0.15327450D+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= 7.91D-13 3.33D-08 XBig12= 6.42D+02 6.82D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.91D-13 3.33D-08 XBig12= 3.07D+00 3.40D-01. 3 vectors produced by pass 2 Test12= 7.91D-13 3.33D-08 XBig12= 6.48D-02 7.53D-02. 3 vectors produced by pass 3 Test12= 7.91D-13 3.33D-08 XBig12= 1.50D-03 7.65D-03. 3 vectors produced by pass 4 Test12= 7.91D-13 3.33D-08 XBig12= 3.59D-05 1.41D-03. 3 vectors produced by pass 5 Test12= 7.91D-13 3.33D-08 XBig12= 6.67D-07 2.17D-04. 3 vectors produced by pass 6 Test12= 7.91D-13 3.33D-08 XBig12= 1.14D-08 2.58D-05. 3 vectors produced by pass 7 Test12= 7.91D-13 3.33D-08 XBig12= 2.67D-10 3.89D-06. 3 vectors produced by pass 8 Test12= 7.91D-13 3.33D-08 XBig12= 5.09D-12 3.92D-07. 2 vectors produced by pass 9 Test12= 7.91D-13 3.33D-08 XBig12= 6.17D-14 4.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 29 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 131.9813 Anisotropy = 71.0904 XX= 177.2674 YX= 15.7023 ZX= 0.7253 XY= 9.5332 YY= 103.7602 ZY= -0.1705 XZ= 0.0448 YZ= -0.0329 ZZ= 114.9165 Eigenvalues: 101.6526 114.9165 179.3750 2 O Isotropic = 140.7359 Anisotropy = 169.5433 XX= 48.5410 YX= -81.9368 ZX= -2.6789 XY= -218.5653 YY= 120.0324 ZY= -3.9738 XZ= -6.1404 YZ= -4.3275 ZZ= 253.6342 Eigenvalues: -70.2703 238.7131 253.7648 3 C Isotropic = 8.8036 Anisotropy = 91.7655 XX= -84.1489 YX= 26.5946 ZX= -0.0746 XY= 57.9846 YY= 40.6082 ZY= -0.6873 XZ= 1.0642 YZ= -0.9842 ZZ= 69.9514 Eigenvalues: -97.1359 53.5660 69.9806 4 C Isotropic = 31.9887 Anisotropy = 185.3580 XX= -73.8985 YX= -18.3782 ZX= -1.5250 XY= -22.2256 YY= 14.3165 ZY= -1.5204 XZ= -1.4208 YZ= 2.5599 ZZ= 155.5483 Eigenvalues: -78.3541 18.7596 155.5608 5 C Isotropic = 39.4294 Anisotropy = 205.4927 XX= -1.5102 YX= -6.7978 ZX= 1.4627 XY= -20.3840 YY= -56.4304 ZY= -5.8264 XZ= -3.9536 YZ= -7.5299 ZZ= 176.2289 Eigenvalues: -59.8048 1.6685 176.4246 6 C Isotropic = 20.1794 Anisotropy = 133.3448 XX= -10.4786 YX= 40.7841 ZX= 3.3196 XY= 15.7917 YY= -31.7648 ZY= -11.0761 XZ= -37.7061 YZ= -26.0724 ZZ= 102.7816 Eigenvalues: -51.5542 3.0166 109.0759 7 C Isotropic = 17.9897 Anisotropy = 136.6979 XX= -48.3242 YX= -37.6075 ZX= -7.9867 XY= -8.7376 YY= -0.8873 ZY= -7.4298 XZ= 19.7505 YZ= -40.2304 ZZ= 103.1806 Eigenvalues: -57.8475 2.6949 109.1216 8 C Isotropic = 42.7372 Anisotropy = 196.6775 XX= 7.6132 YX= -28.1491 ZX= -3.7392 XY= -10.3587 YY= -53.0612 ZY= -4.6918 XZ= 0.3657 YZ= -8.3796 ZZ= 173.6594 Eigenvalues: -58.8511 13.2071 173.8555 9 C Isotropic = 33.9175 Anisotropy = 221.4026 XX= -41.8641 YX= 45.6446 ZX= 0.6177 XY= 35.9829 YY= -37.8997 ZY= -1.9438 XZ= 0.4581 YZ= 0.6151 ZZ= 181.5165 Eigenvalues: -80.7465 0.9799 181.5193 10 H Isotropic = 22.7139 Anisotropy = 9.7909 XX= 26.1270 YX= 4.7380 ZX= 0.0618 XY= 3.5324 YY= 23.7500 ZY= -0.1280 XZ= 0.0560 YZ= 0.0414 ZZ= 18.2647 Eigenvalues: 18.2626 20.6380 29.2412 11 H Isotropic = 23.4199 Anisotropy = 6.2840 XX= 27.2887 YX= -1.1175 ZX= -0.1451 XY= -1.3012 YY= 22.3049 ZY= -0.7461 XZ= -1.2101 YZ= -0.3235 ZZ= 20.6661 Eigenvalues: 20.3547 22.2957 27.6092 12 N Isotropic = -178.7239 Anisotropy = 344.8163 XX= -319.9690 YX= -81.7968 ZX= -66.3360 XY= -83.8741 YY= -128.4731 ZY= 117.7614 XZ= -70.9987 YZ= 136.7659 ZZ= -87.7296 Eigenvalues: -352.9741 -234.3512 51.1536 13 O Isotropic = -407.0582 Anisotropy = 830.2924 XX= -496.7086 YX= -218.9009 ZX= -52.9179 XY= -28.1054 YY= -443.0976 ZY= 460.7075 XZ= -229.6296 YZ= 432.7395 ZZ= -281.3683 Eigenvalues: -816.2800 -551.3645 146.4701 14 O Isotropic = -433.8508 Anisotropy = 866.2093 XX= -539.5875 YX= 46.8506 ZX= -284.4780 XY= -172.3029 YY= -402.2271 ZY= 380.1877 XZ= -140.0765 YZ= 552.9192 ZZ= -359.7378 Eigenvalues: -881.9569 -563.2176 143.6221 15 N Isotropic = -179.6334 Anisotropy = 346.0682 XX= -190.7001 YX= 121.4172 ZX= 119.4355 XY= 122.5822 YY= -258.1145 ZY= 62.3437 XZ= 138.0718 YZ= 75.8847 ZZ= -90.0854 Eigenvalues: -353.8743 -236.1045 51.0787 16 O Isotropic = -430.6737 Anisotropy = 856.9567 XX= -435.9010 YX= -23.0971 ZX= 432.4199 XY= 192.9320 YY= -503.9635 ZY= 171.9731 XZ= 409.7120 YZ= 388.3967 ZZ= -352.1566 Eigenvalues: -871.2495 -561.4023 140.6307 17 O Isotropic = -408.9164 Anisotropy = 830.0056 XX= -366.5175 YX= 173.3513 ZX= 291.6133 XY= -21.9153 YY= -581.1257 ZY= 360.5703 XZ= 420.6135 YZ= 241.6606 ZZ= -279.1061 Eigenvalues: -818.7625 -552.4074 144.4207 18 H Isotropic = 22.3518 Anisotropy = 8.4583 XX= 27.5927 YX= -1.9591 ZX= -0.3335 XY= -1.3569 YY= 20.8004 ZY= -0.6487 XZ= 0.7514 YZ= -0.8401 ZZ= 18.6623 Eigenvalues: 18.4178 20.6469 27.9907 19 O Isotropic = -139.6714 Anisotropy = 716.6379 XX= -300.0250 YX= -22.5161 ZX= -2.6359 XY= 6.2276 YY= -456.4224 ZY= -17.9605 XZ= -4.2276 YZ= -27.0728 ZZ= 337.4330 Eigenvalues: -457.4916 -299.6100 338.0872 20 H Isotropic = 28.2563 Anisotropy = 7.3567 XX= 31.8491 YX= -3.4495 ZX= -0.0577 XY= -1.4239 YY= 28.6309 ZY= 0.0554 XZ= -0.0652 YZ= 0.0393 ZZ= 24.2888 Eigenvalues: 24.2880 27.3200 33.1608 21 H Isotropic = 28.0137 Anisotropy = 8.0614 XX= 30.4806 YX= 2.4886 ZX= -3.5088 XY= 0.7176 YY= 26.0914 ZY= -1.6993 XZ= -3.1789 YZ= -1.9053 ZZ= 27.4691 Eigenvalues: 24.7134 25.9398 33.3880 22 H Isotropic = 28.0153 Anisotropy = 8.0974 XX= 30.4359 YX= 2.3187 ZX= 3.6086 XY= 0.6368 YY= 25.9304 ZY= 1.5236 XZ= 3.3197 YZ= 1.8205 ZZ= 27.6795 Eigenvalues: 24.7839 25.8484 33.4135 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70575 -19.69003 -19.68968 -19.68736 -19.68718 Alpha occ. eigenvalues -- -19.64802 -15.03061 -15.02835 -10.71058 -10.65794 Alpha occ. eigenvalues -- -10.65478 -10.61691 -10.61424 -10.61071 -10.61067 Alpha occ. eigenvalues -- -10.60793 -1.40610 -1.39946 -1.27628 -1.21995 Alpha occ. eigenvalues -- -1.21531 -1.18104 -1.05576 -0.96340 -0.94727 Alpha occ. eigenvalues -- -0.87611 -0.85348 -0.81078 -0.75281 -0.73758 Alpha occ. eigenvalues -- -0.69536 -0.68748 -0.66835 -0.66017 -0.64743 Alpha occ. eigenvalues -- -0.63902 -0.63174 -0.62654 -0.60433 -0.60064 Alpha occ. eigenvalues -- -0.57285 -0.56643 -0.55090 -0.52192 -0.51168 Alpha occ. eigenvalues -- -0.49345 -0.49096 -0.46399 -0.42152 -0.41986 Alpha occ. eigenvalues -- -0.41924 -0.41282 -0.41161 -0.41080 -0.39665 Alpha occ. eigenvalues -- -0.39440 -0.37112 -0.36847 Alpha virt. eigenvalues -- -0.09055 -0.06111 -0.02863 -0.01425 -0.00744 Alpha virt. eigenvalues -- 0.00946 0.01832 0.02444 0.02769 0.03700 Alpha virt. eigenvalues -- 0.04507 0.05165 0.05682 0.06036 0.06852 Alpha virt. eigenvalues -- 0.07421 0.07939 0.08864 0.09250 0.10533 Alpha virt. eigenvalues -- 0.11233 0.11675 0.12182 0.12551 0.12908 Alpha virt. eigenvalues -- 0.13280 0.14279 0.14610 0.14769 0.15604 Alpha virt. eigenvalues -- 0.16065 0.16556 0.17367 0.17799 0.18120 Alpha virt. eigenvalues -- 0.18456 0.18902 0.19397 0.20133 0.20411 Alpha virt. eigenvalues -- 0.20870 0.21154 0.21426 0.21961 0.22239 Alpha virt. eigenvalues -- 0.22860 0.23743 0.23781 0.24737 0.24900 Alpha virt. eigenvalues -- 0.25647 0.26179 0.26417 0.27303 0.27867 Alpha virt. eigenvalues -- 0.28152 0.28590 0.29605 0.29981 0.30290 Alpha virt. eigenvalues -- 0.30757 0.31022 0.32055 0.32394 0.32721 Alpha virt. eigenvalues -- 0.33524 0.34193 0.34797 0.34964 0.35701 Alpha virt. eigenvalues -- 0.36171 0.36430 0.36731 0.37710 0.38542 Alpha virt. eigenvalues -- 0.38638 0.40100 0.40679 0.41408 0.42635 Alpha virt. eigenvalues -- 0.43999 0.44144 0.44449 0.44903 0.45904 Alpha virt. eigenvalues -- 0.47036 0.48317 0.49774 0.50651 0.51136 Alpha virt. eigenvalues -- 0.52649 0.53052 0.53533 0.54867 0.55092 Alpha virt. eigenvalues -- 0.56621 0.57483 0.57622 0.58501 0.60041 Alpha virt. eigenvalues -- 0.60517 0.61260 0.61887 0.63186 0.64686 Alpha virt. eigenvalues -- 0.64807 0.65075 0.66558 0.66914 0.67596 Alpha virt. eigenvalues -- 0.68243 0.69174 0.69977 0.71009 0.71420 Alpha virt. eigenvalues -- 0.73161 0.74076 0.74924 0.74967 0.76706 Alpha virt. eigenvalues -- 0.77606 0.79111 0.80479 0.81478 0.81937 Alpha virt. eigenvalues -- 0.83261 0.84158 0.84973 0.86026 0.86657 Alpha virt. eigenvalues -- 0.87925 0.89905 0.90636 0.90982 0.92156 Alpha virt. eigenvalues -- 0.92662 0.93175 0.94873 0.96201 0.98225 Alpha virt. eigenvalues -- 0.98762 1.00969 1.02306 1.02868 1.03677 Alpha virt. eigenvalues -- 1.04903 1.06613 1.07489 1.08518 1.10275 Alpha virt. eigenvalues -- 1.10900 1.11419 1.12780 1.13247 1.14012 Alpha virt. eigenvalues -- 1.14525 1.15095 1.15836 1.17039 1.17529 Alpha virt. eigenvalues -- 1.18734 1.19413 1.19777 1.21446 1.21956 Alpha virt. eigenvalues -- 1.22822 1.22937 1.23739 1.24474 1.25582 Alpha virt. eigenvalues -- 1.26150 1.27099 1.27923 1.29645 1.30683 Alpha virt. eigenvalues -- 1.32345 1.32649 1.34445 1.36117 1.36848 Alpha virt. eigenvalues -- 1.37681 1.39667 1.40990 1.42460 1.44538 Alpha virt. eigenvalues -- 1.45738 1.47011 1.47202 1.49922 1.51317 Alpha virt. eigenvalues -- 1.53191 1.55907 1.56915 1.57855 1.60778 Alpha virt. eigenvalues -- 1.61297 1.61713 1.63122 1.63580 1.65231 Alpha virt. eigenvalues -- 1.67004 1.67589 1.69057 1.69226 1.72662 Alpha virt. eigenvalues -- 1.74195 1.75279 1.76059 1.77740 1.78104 Alpha virt. eigenvalues -- 1.80541 1.80936 1.82900 1.83224 1.84072 Alpha virt. eigenvalues -- 1.86572 1.88718 1.89761 1.90429 1.91676 Alpha virt. eigenvalues -- 1.92785 1.95608 1.96817 1.99332 2.00522 Alpha virt. eigenvalues -- 2.03065 2.03844 2.04411 2.09456 2.11353 Alpha virt. eigenvalues -- 2.14296 2.16937 2.18207 2.19632 2.20509 Alpha virt. eigenvalues -- 2.25880 2.27636 2.30694 2.33627 2.34580 Alpha virt. eigenvalues -- 2.36599 2.38576 2.39894 2.44960 2.48960 Alpha virt. eigenvalues -- 2.51838 2.53935 2.54999 2.56476 2.58329 Alpha virt. eigenvalues -- 2.61686 2.62310 2.64117 2.65554 2.66876 Alpha virt. eigenvalues -- 2.68836 2.70998 2.72162 2.73832 2.75225 Alpha virt. eigenvalues -- 2.76060 2.77535 2.81122 2.81640 2.90489 Alpha virt. eigenvalues -- 2.91908 2.96012 2.97976 3.00448 3.01750 Alpha virt. eigenvalues -- 3.04190 3.10354 3.12775 3.13032 3.13811 Alpha virt. eigenvalues -- 3.15766 3.17812 3.19675 3.21231 3.24140 Alpha virt. eigenvalues -- 3.25353 3.27464 3.28214 3.32404 3.33623 Alpha virt. eigenvalues -- 3.37118 3.38146 3.40722 3.41244 3.42435 Alpha virt. eigenvalues -- 3.43573 3.45202 3.47499 3.49104 3.50679 Alpha virt. eigenvalues -- 3.51561 3.54297 3.55156 3.56557 3.58734 Alpha virt. eigenvalues -- 3.60678 3.61158 3.63092 3.63900 3.67405 Alpha virt. eigenvalues -- 3.69074 3.69988 3.75060 3.80707 3.82615 Alpha virt. eigenvalues -- 3.86603 3.87629 3.88673 3.89728 3.91872 Alpha virt. eigenvalues -- 3.95812 3.97562 4.00892 4.03509 4.07358 Alpha virt. eigenvalues -- 4.12136 4.15056 4.15808 4.18358 4.25410 Alpha virt. eigenvalues -- 4.30574 4.34084 4.47456 4.51102 4.58321 Alpha virt. eigenvalues -- 4.64148 4.72563 4.76188 4.79039 4.83069 Alpha virt. eigenvalues -- 4.83131 4.88596 4.90450 5.01578 5.03226 Alpha virt. eigenvalues -- 5.03608 5.07246 5.08579 5.10871 5.13303 Alpha virt. eigenvalues -- 5.13728 5.15530 5.15972 5.17952 5.24129 Alpha virt. eigenvalues -- 5.30314 5.40659 5.42281 5.43840 5.45733 Alpha virt. eigenvalues -- 5.47597 5.55026 5.91857 6.03042 6.05794 Alpha virt. eigenvalues -- 6.20135 6.40625 6.41379 6.74525 6.74866 Alpha virt. eigenvalues -- 6.75283 6.78392 6.78615 6.79122 6.79353 Alpha virt. eigenvalues -- 6.82798 6.82963 6.88530 6.90113 6.92502 Alpha virt. eigenvalues -- 6.94492 6.96047 6.97407 6.98017 7.02804 Alpha virt. eigenvalues -- 7.04802 7.05048 7.08045 7.11428 7.13707 Alpha virt. eigenvalues -- 7.19429 7.23132 7.23579 7.24558 7.25527 Alpha virt. eigenvalues -- 7.26081 7.40897 7.47090 23.72278 24.02405 Alpha virt. eigenvalues -- 24.06637 24.08352 24.14516 24.20168 24.23676 Alpha virt. eigenvalues -- 24.28451 35.60945 35.69438 50.03410 50.03766 Alpha virt. eigenvalues -- 50.07960 50.10424 50.14175 50.15827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066348 0.163735 0.105680 -0.234008 -0.096839 -0.002458 2 O 0.163735 8.338182 0.032857 -0.031847 -0.105563 -0.035180 3 C 0.105680 0.032857 8.548459 -2.120438 -0.879602 -0.254165 4 C -0.234008 -0.031847 -2.120438 12.607128 1.413271 -4.376067 5 C -0.096839 -0.105563 -0.879602 1.413271 17.670570 2.788135 6 C -0.002458 -0.035180 -0.254165 -4.376067 2.788135 24.584818 7 C 0.001148 0.011390 -0.463284 -2.721342 -10.768350 -6.694305 8 C -0.015595 0.044295 0.485163 1.608047 -2.459589 -8.597033 9 C 0.024652 0.097875 -0.479798 -0.464456 -1.868497 -1.201594 10 H 0.001164 0.005141 0.028155 -0.024711 -0.002386 -0.007794 11 H 0.000103 0.000265 0.004837 0.001512 -0.009677 0.008351 12 N -0.000047 -0.000037 -0.005322 -0.091435 0.115627 0.124397 13 O 0.000027 0.000016 0.009368 0.049751 -0.002509 0.144964 14 O 0.000011 0.000005 0.003109 0.029442 -0.045664 -0.255241 15 N -0.000312 0.000052 -0.044261 -0.127200 0.039256 -0.269826 16 O -0.000042 0.000005 -0.001646 0.067912 0.237769 0.156224 17 O 0.000306 0.000036 0.063049 0.104878 -0.235214 -0.046965 18 H 0.000598 0.001143 -0.010517 0.056423 0.370747 -0.100937 19 O -0.025641 -0.093365 0.416996 -0.281240 0.129604 0.109298 20 H 0.394883 -0.058153 0.003806 0.037762 0.009294 0.000507 21 H 0.429523 -0.037926 -0.000103 0.001075 -0.010112 -0.000917 22 H 0.427390 -0.037247 -0.000060 0.002467 -0.010133 -0.001280 7 8 9 10 11 12 1 C 0.001148 -0.015595 0.024652 0.001164 0.000103 -0.000047 2 O 0.011390 0.044295 0.097875 0.005141 0.000265 -0.000037 3 C -0.463284 0.485163 -0.479798 0.028155 0.004837 -0.005322 4 C -2.721342 1.608047 -0.464456 -0.024711 0.001512 -0.091435 5 C -10.768350 -2.459589 -1.868497 -0.002386 -0.009677 0.115627 6 C -6.694305 -8.597033 -1.201594 -0.007794 0.008351 0.124397 7 C 29.487937 -3.058797 0.327361 0.003679 -0.000997 -0.241147 8 C -3.058797 27.979432 -10.265019 0.028885 0.281861 -0.084853 9 C 0.327361 -10.265019 20.001732 0.320932 0.065508 0.012283 10 H 0.003679 0.028885 0.320932 0.478004 -0.003410 -0.000478 11 H -0.000997 0.281861 0.065508 -0.003410 0.474043 -0.001168 12 N -0.241147 -0.084853 0.012283 -0.000478 -0.001168 6.574570 13 O 0.135214 -0.379421 0.077384 0.000051 0.008522 0.219771 14 O 0.034742 0.274862 0.002430 0.000066 -0.000678 0.283692 15 N 0.070787 0.186201 -0.021681 0.000193 -0.000037 -0.017379 16 O -0.374874 -0.063976 0.019215 -0.000026 0.000014 0.006979 17 O 0.198747 -0.040047 -0.011133 -0.000006 0.000092 0.022457 18 H 0.020930 -0.014619 0.026971 -0.000166 0.000048 -0.000208 19 O 0.016129 0.055614 -0.142042 0.000513 -0.000032 0.000017 20 H -0.000165 0.000225 -0.017275 0.000091 -0.000001 0.000000 21 H 0.000204 -0.001634 0.007471 -0.000049 0.000000 0.000000 22 H 0.000102 -0.001328 0.007726 -0.000033 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000027 0.000011 -0.000312 -0.000042 0.000306 0.000598 2 O 0.000016 0.000005 0.000052 0.000005 0.000036 0.001143 3 C 0.009368 0.003109 -0.044261 -0.001646 0.063049 -0.010517 4 C 0.049751 0.029442 -0.127200 0.067912 0.104878 0.056423 5 C -0.002509 -0.045664 0.039256 0.237769 -0.235214 0.370747 6 C 0.144964 -0.255241 -0.269826 0.156224 -0.046965 -0.100937 7 C 0.135214 0.034742 0.070787 -0.374874 0.198747 0.020930 8 C -0.379421 0.274862 0.186201 -0.063976 -0.040047 -0.014619 9 C 0.077384 0.002430 -0.021681 0.019215 -0.011133 0.026971 10 H 0.000051 0.000066 0.000193 -0.000026 -0.000006 -0.000166 11 H 0.008522 -0.000678 -0.000037 0.000014 0.000092 0.000048 12 N 0.219771 0.283692 -0.017379 0.006979 0.022457 -0.000208 13 O 7.881025 -0.040208 0.024217 -0.018683 0.001151 0.000055 14 O -0.040208 7.854198 0.001271 0.004219 -0.019490 -0.000009 15 N 0.024217 0.001271 6.592537 0.274606 0.224148 -0.001144 16 O -0.018683 0.004219 0.274606 7.862814 -0.037888 -0.000558 17 O 0.001151 -0.019490 0.224148 -0.037888 7.861540 0.009643 18 H 0.000055 -0.000009 -0.001144 -0.000558 0.009643 0.426807 19 O 0.000000 -0.000006 0.000157 -0.000031 -0.000296 0.007858 20 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000003 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000011 22 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000008 19 20 21 22 1 C -0.025641 0.394883 0.429523 0.427390 2 O -0.093365 -0.058153 -0.037926 -0.037247 3 C 0.416996 0.003806 -0.000103 -0.000060 4 C -0.281240 0.037762 0.001075 0.002467 5 C 0.129604 0.009294 -0.010112 -0.010133 6 C 0.109298 0.000507 -0.000917 -0.001280 7 C 0.016129 -0.000165 0.000204 0.000102 8 C 0.055614 0.000225 -0.001634 -0.001328 9 C -0.142042 -0.017275 0.007471 0.007726 10 H 0.000513 0.000091 -0.000049 -0.000033 11 H -0.000032 -0.000001 0.000000 0.000000 12 N 0.000017 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O -0.000006 0.000000 0.000000 0.000000 15 N 0.000157 0.000001 -0.000001 -0.000002 16 O -0.000031 0.000000 0.000000 0.000000 17 O -0.000296 0.000000 0.000000 0.000000 18 H 0.007858 -0.000003 0.000011 0.000008 19 O 8.267034 0.004167 -0.008310 -0.008294 20 H 0.004167 0.505341 -0.022944 -0.022984 21 H -0.008310 -0.022944 0.497525 -0.030373 22 H -0.008294 -0.022984 -0.030373 0.497664 Mulliken charges: 1 1 C -0.240629 2 O -0.295679 3 C 0.557716 4 C 0.493075 5 C -0.280140 6 C -0.072932 7 C 0.014890 8 C 0.037326 9 C -0.520044 10 H 0.172184 11 H 0.170842 12 N 0.082281 13 O -0.110695 14 O -0.126751 15 N 0.068418 16 O -0.132032 17 O -0.095009 18 H 0.206919 19 O -0.448129 20 H 0.165449 21 H 0.176561 22 H 0.176377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277758 2 O -0.295679 3 C 0.557716 4 C 0.493075 5 C -0.073220 6 C -0.072932 7 C 0.014890 8 C 0.208168 9 C -0.347860 12 N 0.082281 13 O -0.110695 14 O -0.126751 15 N 0.068418 16 O -0.132032 17 O -0.095009 19 O -0.448129 Electronic spatial extent (au): = 4077.4886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9154 Y= -3.6379 Z= -0.0755 Tot= 7.8143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.0406 YY= -95.2342 ZZ= -91.8757 XY= -5.6000 XZ= 0.6724 YZ= 2.2664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3237 YY= -1.5174 ZZ= 1.8411 XY= -5.6000 XZ= 0.6724 YZ= 2.2664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 151.4409 YYY= -23.8524 ZZZ= 0.2271 XYY= 11.5322 XXY= -19.3974 XXZ= -1.9585 XZZ= 3.6640 YZZ= 4.0845 YYZ= -1.0530 XYZ= -2.8708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3449.2024 YYYY= -1078.6694 ZZZZ= -166.8283 XXXY= -144.5705 XXXZ= -2.9804 YYYX= -9.4608 YYYZ= 19.7408 ZZZX= 0.2406 ZZZY= -0.9831 XXYY= -910.9420 XXZZ= -665.7491 YYZZ= -211.1146 XXYZ= -1.9333 YYXZ= 9.5666 ZZXY= 6.9951 N-N= 1.090780000623D+03 E-N=-4.216594608709D+03 KE= 8.662901040160D+02 1\1\GINC-COMPUTE-0-14\SP\RM062X\6-311+G(2d,p)\C8H6N2O6\ZDANOVSKAIA\18- May-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\11. m,p-dini tromethyl benzoate\\0,1\C\O,1,1.43201314\C,2,1.333413856,1,114.8557344 \C,3,1.49635539,2,112.3191772,1,-179.8204599,0\C,4,1.391097587,3,117.3 509785,2,-179.6804262,0\C,5,1.376860084,4,119.0611398,3,-179.3246715,0 \C,6,1.386464956,5,120.4748735,4,-0.83005389,0\C,7,1.379242565,6,120.7 214583,5,1.17053495,0\C,4,1.38867105,5,120.5152795,6,-0.00198527,0\H,9 ,1.081081076,4,119.7888143,5,-179.9086381,0\H,8,1.081578844,9,121.8634 777,4,179.1376741,0\N,7,1.473516639,6,121.4978818,5,-174.0048267,0\O,1 2,1.209413099,7,116.6523348,6,-141.8167918,0\O,12,1.208103934,7,116.58 65156,6,41.00570621,0\N,6,1.473253071,7,121.4966316,8,-173.8260623,0\O ,15,1.208967779,6,116.5020265,7,40.33592025,0\O,15,1.208639461,6,116.7 621898,7,-142.4259541,0\H,5,1.082637147,6,120.4809866,7,-179.8881177,0 \O,3,1.199726708,4,123.431268,5,0.36822406,0\H,1,1.085386713,2,105.682 8896,3,179.9771304,0\H,1,1.088621677,2,109.9981471,3,-60.2546136,0\H,1 ,1.08865105,2,109.9829977,3,60.21175028,0\\Version=EM64L-G09RevD.01\St ate=1-A\HF=-869.0474924\RMSD=7.028e-09\Dipole=-2.0309752,0.0109778,-2. 3079843\Quadrupole=0.8883416,1.2835683,-2.17191,-1.5711907,3.8701719,1 .0011052\PG=C01 [X(C8H6N2O6)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 1 hours 21 minutes 39.2 seconds. File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 19:11:08 2017.