Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124432/Gau-25994.inp" -scrdir="/scratch/webmo-13362/124432/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25995. 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,m-2,5-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 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 1.43308 B2 1.32943 B3 1.50164 B4 1.38644 B5 1.38238 B6 1.3825 B7 1.38548 B8 1.38853 B9 1.47621 B10 1.21063 B11 1.21016 B12 1.08105 B13 1.08053 B14 1.47928 B15 1.21107 B16 1.20997 B17 1.08148 B18 1.19638 B19 1.08512 B20 1.08837 B21 1.08934 A1 114.76748 A2 111.32526 A3 117.82658 A4 118.78025 A5 122.98723 A6 118.34617 A7 118.24529 A8 119.90063 A9 116.89179 A10 117.06717 A11 119.50981 A12 119.90386 A13 118.54646 A14 117.14552 A15 117.2412 A16 120.65584 A17 123.0505 A18 105.67436 A19 110.11649 A20 109.31553 D1 -174.82593 D2 -127.54183 D3 177.40806 D4 0.07943 D5 0.41661 D6 -1.01603 D7 -174.73051 D8 33.33865 D9 -148.63058 D10 179.77761 D11 179.79258 D12 -179.81395 D13 1.30224 D14 -178.62299 D15 179.83168 D16 49.05023 D17 -178.98076 D18 -58.97132 D19 61.60043 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 1.433083 3 6 0 1.207139 0.000000 1.990028 4 6 0 1.119365 -0.126149 3.483786 5 6 0 1.790119 0.812225 4.253049 6 6 0 1.678421 0.747126 5.629372 7 6 0 0.927324 -0.214761 6.278939 8 6 0 0.264498 -1.159965 5.512911 9 6 0 0.381013 -1.104334 4.136485 10 7 0 -0.251508 -2.189237 3.360541 11 8 0 0.334865 -2.569038 2.371831 12 8 0 -1.288295 -2.641605 3.790560 13 1 0 -0.327228 -1.943054 5.966002 14 1 0 0.877449 -0.221174 7.358299 15 7 0 2.391355 1.755980 6.443130 16 8 0 2.293393 1.664545 7.646759 17 8 0 3.020763 2.601968 5.849694 18 1 0 2.386278 1.583087 3.784038 19 8 0 2.241622 0.147011 1.407304 20 1 0 -1.044606 0.018585 -0.293168 21 1 0 0.526795 0.875742 -0.374324 22 1 0 0.488947 -0.904304 -0.360322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433083 0.000000 3 C 2.327530 1.329426 0.000000 4 C 3.661374 2.339718 1.501643 0.000000 5 C 4.685367 3.437505 2.474033 1.386441 0.000000 6 C 5.921581 4.580845 3.745014 2.383000 1.382382 7 C 6.350680 4.938459 4.303392 2.803143 2.429680 8 C 5.639828 4.249762 3.826852 2.432472 2.793618 9 C 4.298283 2.945014 2.551336 1.388533 2.381672 10 N 4.018613 2.927646 2.966263 2.480084 3.738126 11 O 3.512502 2.755601 2.739816 2.796353 4.133966 12 O 4.796470 3.767689 4.055512 3.495491 4.649673 13 H 6.282970 4.942660 4.683813 3.399290 3.874135 14 H 7.413731 5.993916 5.382932 3.883221 3.397566 15 N 7.093375 5.822595 4.931120 3.730694 2.459393 16 O 8.154954 6.829358 5.995770 4.681374 3.535109 17 O 7.079136 5.949933 4.995647 4.081109 2.695727 18 H 4.745464 3.705061 2.667396 2.148652 1.081483 19 O 2.650846 2.246586 1.196384 2.376101 2.957132 20 H 1.085124 2.017793 3.206818 4.355353 5.416051 21 H 1.088373 2.076332 2.611504 4.029881 4.797145 22 H 1.089342 2.067156 2.618723 3.972420 5.091435 6 7 8 9 10 6 C 0.000000 7 C 1.382502 0.000000 8 C 2.376918 1.385477 0.000000 9 C 2.709222 2.383255 1.382468 0.000000 10 N 4.182637 3.715542 2.440976 1.476208 0.000000 11 O 4.838766 4.599904 3.443373 2.293794 1.210631 12 O 4.864785 4.121962 2.751893 2.295530 1.210157 13 H 3.372390 2.158432 1.081046 2.133586 2.618161 14 H 2.137370 1.080531 2.159281 3.377352 4.596726 15 N 1.479277 2.460521 3.727138 4.188493 5.661433 16 O 2.299934 2.696083 4.080144 4.862705 6.300779 17 O 2.300187 3.535633 4.675741 4.862102 6.313422 18 H 2.145962 3.403724 3.874956 3.371577 4.622520 19 O 4.301534 5.058764 4.740592 3.532161 3.935592 20 H 6.559125 6.865533 6.067395 4.786978 4.342012 21 H 6.114503 6.753927 6.234776 4.928423 4.893778 22 H 6.326018 6.689352 5.883078 4.502548 4.005514 11 12 13 14 15 11 O 0.000000 12 O 2.157012 0.000000 13 H 3.707868 2.478744 0.000000 14 H 5.538206 4.824697 2.520835 0.000000 15 N 6.285730 6.317808 4.615322 2.653033 0.000000 16 O 7.041584 6.800123 4.765224 2.375719 1.211066 17 O 6.785932 7.092465 5.646220 3.852248 1.209965 18 H 4.841772 5.599156 4.955578 4.278699 2.664711 19 O 3.455858 5.090835 5.634633 6.116443 5.288738 20 H 3.962442 4.879838 6.598474 7.892828 7.758999 21 H 4.409616 5.745654 6.991044 7.817905 7.122434 22 H 3.203083 4.838039 6.462779 7.758525 7.548723 16 17 18 19 20 16 O 0.000000 17 O 2.153432 0.000000 18 H 3.864696 2.389064 0.000000 19 O 6.421556 5.135047 2.780666 0.000000 20 H 8.768914 7.806141 5.553579 3.702349 0.000000 21 H 8.251112 6.923737 4.609771 2.577960 1.791817 22 H 8.600485 7.567585 5.192562 2.702154 1.791093 21 22 21 H 0.000000 22 H 1.780503 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 -3.511621 -1.833167 -0.720796 2 8 0 -2.328096 -1.027403 -0.781945 3 6 0 -1.439042 -1.270002 0.176231 4 6 0 -0.291826 -0.303054 0.114270 5 6 0 0.992653 -0.823956 0.082739 6 6 0 2.061103 0.046038 -0.029086 7 6 0 1.909526 1.417832 -0.109811 8 6 0 0.627546 1.941595 -0.068008 9 6 0 -0.443420 1.075829 0.053232 10 7 0 -1.783967 1.676033 0.201146 11 8 0 -2.558314 1.111073 0.940628 12 8 0 -1.995384 2.705892 -0.398164 13 1 0 0.448622 3.006720 -0.114427 14 1 0 2.780390 2.052079 -0.192718 15 7 0 3.428173 -0.517683 -0.069088 16 8 0 4.347356 0.266981 -0.147093 17 8 0 3.532119 -1.722275 -0.022514 18 1 0 1.154653 -1.891674 0.140536 19 8 0 -1.488218 -2.174893 0.957313 20 1 0 -4.116922 -1.529851 -1.568796 21 1 0 -3.250171 -2.887760 -0.784301 22 1 0 -4.031227 -1.639645 0.216874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9103296 0.3621666 0.2737787 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 1102.0924654425 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.80D-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) = -869.052623015 A.U. after 17 cycles NFock= 17 Conv=0.53D-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 0.18033758D+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= 6.68D+02 1.16D+01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.91D-13 3.33D-08 XBig12= 4.65D+00 6.77D-01. 3 vectors produced by pass 2 Test12= 7.91D-13 3.33D-08 XBig12= 5.95D-02 8.87D-02. 3 vectors produced by pass 3 Test12= 7.91D-13 3.33D-08 XBig12= 1.53D-03 1.20D-02. 3 vectors produced by pass 4 Test12= 7.91D-13 3.33D-08 XBig12= 3.48D-05 2.11D-03. 3 vectors produced by pass 5 Test12= 7.91D-13 3.33D-08 XBig12= 1.02D-06 2.43D-04. 3 vectors produced by pass 6 Test12= 7.91D-13 3.33D-08 XBig12= 1.07D-08 1.99D-05. 3 vectors produced by pass 7 Test12= 7.91D-13 3.33D-08 XBig12= 1.96D-10 3.23D-06. 3 vectors produced by pass 8 Test12= 7.91D-13 3.33D-08 XBig12= 4.27D-12 3.27D-07. 1 vectors produced by pass 9 Test12= 7.91D-13 3.33D-08 XBig12= 2.53D-14 3.87D-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 = 131.6658 Anisotropy = 73.4752 XX= 162.1137 YX= 32.7077 ZX= -6.9499 XY= 29.9772 YY= 127.6513 ZY= 5.0303 XZ= -0.9148 YZ= 8.2878 ZZ= 105.2325 Eigenvalues: 99.2007 115.1476 180.6493 2 O Isotropic = 127.2603 Anisotropy = 167.9660 XX= 140.6071 YX= -76.7561 ZX= 13.4508 XY= -192.9930 YY= 54.5084 ZY= 42.4371 XZ= 107.0757 YZ= 126.6687 ZZ= 186.6654 Eigenvalues: -83.8663 226.4095 239.2377 3 C Isotropic = 6.8964 Anisotropy = 103.0221 XX= -57.0050 YX= -59.6776 ZX= -49.7586 XY= -43.1288 YY= 49.4121 ZY= -9.3092 XZ= -70.8848 YZ= -15.2123 ZZ= 28.2820 Eigenvalues: -105.3393 50.4507 75.5777 4 C Isotropic = 34.6424 Anisotropy = 189.7687 XX= -27.1444 YX= -31.6970 ZX= 11.1537 XY= -13.3218 YY= -27.1333 ZY= 4.0279 XZ= 35.7264 YZ= -3.3035 ZZ= 158.2050 Eigenvalues: -51.0405 -6.1871 161.1549 5 C Isotropic = 41.1715 Anisotropy = 203.6509 XX= 2.9035 YX= 15.6447 ZX= 7.8091 XY= 0.6417 YY= -54.7232 ZY= 12.3838 XZ= 14.6390 YZ= 15.1110 ZZ= 175.3341 Eigenvalues: -56.4886 3.0643 176.9387 6 C Isotropic = 17.7689 Anisotropy = 131.2618 XX= -66.6568 YX= 40.2092 ZX= 7.2398 XY= 41.5405 YY= 15.6051 ZY= 2.7613 XZ= 9.2849 YZ= 6.2240 ZZ= 104.3583 Eigenvalues: -83.7001 31.7300 105.2768 7 C Isotropic = 43.2752 Anisotropy = 215.4526 XX= -35.4782 YX= -38.3358 ZX= 14.5333 XY= -21.1609 YY= -19.9117 ZY= 13.7012 XZ= 13.3166 YZ= 15.8642 ZZ= 185.2153 Eigenvalues: -60.0855 3.0008 186.9102 8 C Isotropic = 42.6985 Anisotropy = 199.5692 XX= 9.8715 YX= 16.3587 ZX= 11.0809 XY= 1.4159 YY= -56.5568 ZY= 11.7335 XZ= 6.6232 YZ= 8.6648 ZZ= 174.7808 Eigenvalues: -58.0721 10.4230 175.7446 9 C Isotropic = 12.5191 Anisotropy = 136.8047 XX= -60.8533 YX= 41.3162 ZX= 15.5541 XY= 26.1544 YY= -2.6346 ZY= -0.6102 XZ= -8.9131 YZ= -32.9715 ZZ= 101.0453 Eigenvalues: -76.8721 10.7073 103.7223 10 N Isotropic = -184.8376 Anisotropy = 358.0426 XX= -295.0482 YX= 100.5799 ZX= 87.3069 XY= 98.4436 YY= -171.6982 ZY= 111.3371 XZ= 99.7048 YZ= 138.5312 ZZ= -87.7664 Eigenvalues: -353.1124 -255.2579 53.8575 11 O Isotropic = -416.7784 Anisotropy = 847.9369 XX= -520.2402 YX= -39.7070 ZX= 319.2939 XY= 173.3856 YY= -443.5579 ZY= 323.8776 XZ= 217.6174 YZ= 497.8783 ZZ= -286.5370 Eigenvalues: -840.4315 -558.4165 148.5129 12 O Isotropic = -403.5956 Anisotropy = 844.5165 XX= -462.6144 YX= 220.1729 ZX= 126.0431 XY= 20.7441 YY= -515.2183 ZY= 437.8987 XZ= 283.6606 YZ= 402.7897 ZZ= -232.9540 Eigenvalues: -819.1102 -551.0920 159.4154 13 H Isotropic = 23.1860 Anisotropy = 6.3370 XX= 27.3414 YX= 0.4942 ZX= -0.4543 XY= 0.7116 YY= 22.1607 ZY= -0.9404 XZ= 0.6096 YZ= -0.5269 ZZ= 20.0559 Eigenvalues: 19.8167 22.3307 27.4107 14 H Isotropic = 22.6177 Anisotropy = 6.0884 XX= 24.8080 YX= -2.6231 ZX= -0.1846 XY= -1.8651 YY= 23.9809 ZY= -0.3615 XZ= -0.2414 YZ= -0.2753 ZZ= 19.0641 Eigenvalues: 19.0170 22.1595 26.6766 15 N Isotropic = -174.2679 Anisotropy = 346.9536 XX= -332.2979 YX= 43.5237 ZX= 16.5951 XY= 42.6641 YY= -246.3295 ZY= 10.9027 XZ= 17.6635 YZ= 8.6763 ZZ= 55.8235 Eigenvalues: -350.5404 -229.2979 57.0345 16 O Isotropic = -369.1134 Anisotropy = 842.3862 XX= -602.3203 YX= -217.1903 ZX= 46.8967 XY= 22.8074 YY= -693.4087 ZY= 37.2018 XZ= 42.8165 YZ= 47.5452 ZZ= 188.3889 Eigenvalues: -758.9799 -540.8377 192.4774 17 O Isotropic = -374.3819 Anisotropy = 851.9392 XX= -548.0678 YX= 82.9437 ZX= 31.3326 XY= -159.4583 YY= -765.5716 ZY= 48.6749 XZ= 45.4352 YZ= 20.0998 ZZ= 190.4938 Eigenvalues: -773.8014 -542.9218 193.5776 18 H Isotropic = 22.4209 Anisotropy = 8.3531 XX= 27.9432 YX= 0.4131 ZX= -0.3217 XY= -0.4945 YY= 20.6077 ZY= -0.4708 XZ= -0.9905 YZ= -0.2040 ZZ= 18.7118 Eigenvalues: 18.6078 20.6653 27.9897 19 O Isotropic = -165.5305 Anisotropy = 704.1064 XX= -158.9219 YX= -180.8507 ZX= -196.0782 XY= -156.2908 YY= -150.9927 ZY= 301.7892 XZ= -232.3472 YZ= 327.0207 ZZ= -186.6770 Eigenvalues: -491.0594 -309.4059 303.8737 20 H Isotropic = 28.4587 Anisotropy = 7.6615 XX= 30.9602 YX= 1.0183 ZX= 3.8769 XY= 1.9626 YY= 26.5555 ZY= 0.1060 XZ= 3.4062 YZ= -0.3705 ZZ= 27.8605 Eigenvalues: 24.8790 26.9308 33.5664 21 H Isotropic = 27.9124 Anisotropy = 8.1520 XX= 27.3216 YX= 3.3709 ZX= 0.4114 XY= 1.4006 YY= 31.8874 ZY= 0.9701 XZ= 1.6907 YZ= 2.4152 ZZ= 24.5282 Eigenvalues: 24.0499 26.3403 33.3471 22 H Isotropic = 28.2336 Anisotropy = 7.8978 XX= 31.8606 YX= 1.3729 ZX= -4.2814 XY= 0.9733 YY= 26.2397 ZY= -0.2981 XZ= -2.1663 YZ= 1.1448 ZZ= 26.6004 Eigenvalues: 24.5732 26.6287 33.4988 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 -- -19.69854 -19.69300 -19.69263 -19.68965 -19.68932 Alpha occ. eigenvalues -- -19.64503 -15.03197 -15.02973 -10.70970 -10.65515 Alpha occ. eigenvalues -- -10.64830 -10.62366 -10.61246 -10.61230 -10.61138 Alpha occ. eigenvalues -- -10.60841 -1.40599 -1.40318 -1.27141 -1.22020 Alpha occ. eigenvalues -- -1.21717 -1.17790 -1.05485 -0.97625 -0.93146 Alpha occ. eigenvalues -- -0.88430 -0.85685 -0.78551 -0.77355 -0.72922 Alpha occ. eigenvalues -- -0.70163 -0.67722 -0.67351 -0.66369 -0.65817 Alpha occ. eigenvalues -- -0.64304 -0.63171 -0.62011 -0.60274 -0.59405 Alpha occ. eigenvalues -- -0.57596 -0.56798 -0.54804 -0.52481 -0.51130 Alpha occ. eigenvalues -- -0.48788 -0.48723 -0.45878 -0.42228 -0.42076 Alpha occ. eigenvalues -- -0.41948 -0.41551 -0.41136 -0.40998 -0.39859 Alpha occ. eigenvalues -- -0.39615 -0.37698 -0.36817 Alpha virt. eigenvalues -- -0.09926 -0.04932 -0.04481 -0.00145 0.00485 Alpha virt. eigenvalues -- 0.01165 0.02080 0.02981 0.03279 0.03543 Alpha virt. eigenvalues -- 0.04542 0.05209 0.05278 0.05669 0.06921 Alpha virt. eigenvalues -- 0.07566 0.08119 0.08643 0.09708 0.10858 Alpha virt. eigenvalues -- 0.11411 0.11712 0.11783 0.12693 0.12972 Alpha virt. eigenvalues -- 0.13316 0.13922 0.14149 0.15412 0.15976 Alpha virt. eigenvalues -- 0.16450 0.16666 0.16951 0.17569 0.18340 Alpha virt. eigenvalues -- 0.18492 0.18929 0.19496 0.19959 0.20574 Alpha virt. eigenvalues -- 0.20598 0.20830 0.21437 0.21770 0.22609 Alpha virt. eigenvalues -- 0.23084 0.23461 0.23611 0.24282 0.24573 Alpha virt. eigenvalues -- 0.25729 0.26024 0.26487 0.27255 0.27456 Alpha virt. eigenvalues -- 0.27936 0.28969 0.29606 0.29817 0.30275 Alpha virt. eigenvalues -- 0.31311 0.31852 0.32297 0.32471 0.33037 Alpha virt. eigenvalues -- 0.33194 0.34091 0.34237 0.35155 0.35636 Alpha virt. eigenvalues -- 0.36076 0.36608 0.36877 0.37459 0.38148 Alpha virt. eigenvalues -- 0.39136 0.39709 0.40756 0.42360 0.43298 Alpha virt. eigenvalues -- 0.43376 0.44659 0.44975 0.45788 0.46582 Alpha virt. eigenvalues -- 0.47571 0.48898 0.49997 0.50438 0.51593 Alpha virt. eigenvalues -- 0.52157 0.52884 0.53472 0.53967 0.54914 Alpha virt. eigenvalues -- 0.55977 0.56556 0.58858 0.59432 0.60076 Alpha virt. eigenvalues -- 0.60246 0.61689 0.62502 0.63609 0.63901 Alpha virt. eigenvalues -- 0.65056 0.65649 0.66233 0.67022 0.67104 Alpha virt. eigenvalues -- 0.68478 0.69463 0.70042 0.71124 0.72059 Alpha virt. eigenvalues -- 0.73074 0.74131 0.74672 0.75637 0.77512 Alpha virt. eigenvalues -- 0.77982 0.80336 0.80708 0.81257 0.81555 Alpha virt. eigenvalues -- 0.81946 0.83137 0.83644 0.84649 0.86933 Alpha virt. eigenvalues -- 0.88250 0.89738 0.90122 0.90609 0.92749 Alpha virt. eigenvalues -- 0.94107 0.94381 0.95732 0.97984 0.99443 Alpha virt. eigenvalues -- 0.99568 1.00525 1.02625 1.03946 1.04377 Alpha virt. eigenvalues -- 1.06443 1.07773 1.09424 1.09856 1.10696 Alpha virt. eigenvalues -- 1.11123 1.11827 1.13301 1.14010 1.14550 Alpha virt. eigenvalues -- 1.15050 1.16361 1.16648 1.17610 1.18117 Alpha virt. eigenvalues -- 1.18378 1.19844 1.20575 1.21440 1.21903 Alpha virt. eigenvalues -- 1.22833 1.23612 1.23863 1.25136 1.26414 Alpha virt. eigenvalues -- 1.26819 1.27731 1.28066 1.29952 1.31002 Alpha virt. eigenvalues -- 1.31838 1.33197 1.34113 1.34338 1.36206 Alpha virt. eigenvalues -- 1.38100 1.39417 1.39758 1.41312 1.42714 Alpha virt. eigenvalues -- 1.44787 1.47136 1.48625 1.52753 1.53279 Alpha virt. eigenvalues -- 1.54417 1.55360 1.57112 1.57708 1.58498 Alpha virt. eigenvalues -- 1.60244 1.62537 1.62894 1.64866 1.65124 Alpha virt. eigenvalues -- 1.66337 1.67766 1.67981 1.68849 1.69503 Alpha virt. eigenvalues -- 1.70979 1.73388 1.76151 1.76536 1.78975 Alpha virt. eigenvalues -- 1.79350 1.80152 1.83863 1.84128 1.85059 Alpha virt. eigenvalues -- 1.88166 1.88784 1.90022 1.90732 1.91557 Alpha virt. eigenvalues -- 1.93221 1.96580 1.98010 1.98935 2.00632 Alpha virt. eigenvalues -- 2.01495 2.04754 2.07489 2.07928 2.08042 Alpha virt. eigenvalues -- 2.14746 2.16706 2.20260 2.20552 2.25469 Alpha virt. eigenvalues -- 2.26766 2.30256 2.30706 2.32649 2.34657 Alpha virt. eigenvalues -- 2.36567 2.39304 2.41889 2.43594 2.47000 Alpha virt. eigenvalues -- 2.54355 2.55306 2.55912 2.57715 2.59673 Alpha virt. eigenvalues -- 2.61293 2.62392 2.63293 2.65747 2.67920 Alpha virt. eigenvalues -- 2.68574 2.71675 2.73172 2.74589 2.75673 Alpha virt. eigenvalues -- 2.77982 2.78770 2.85284 2.85823 2.91104 Alpha virt. eigenvalues -- 2.91460 2.95959 2.97890 3.01366 3.03588 Alpha virt. eigenvalues -- 3.07612 3.07723 3.09784 3.12238 3.14668 Alpha virt. eigenvalues -- 3.15549 3.18448 3.19441 3.20972 3.24591 Alpha virt. eigenvalues -- 3.25996 3.26582 3.30420 3.32432 3.35953 Alpha virt. eigenvalues -- 3.38139 3.40219 3.41144 3.42992 3.44924 Alpha virt. eigenvalues -- 3.45371 3.46474 3.48622 3.50217 3.51294 Alpha virt. eigenvalues -- 3.53236 3.54165 3.55292 3.56092 3.57552 Alpha virt. eigenvalues -- 3.61605 3.62587 3.65496 3.66068 3.68214 Alpha virt. eigenvalues -- 3.69294 3.70692 3.76741 3.77958 3.80699 Alpha virt. eigenvalues -- 3.83054 3.84801 3.86341 3.89538 3.90305 Alpha virt. eigenvalues -- 3.92947 3.94379 3.95603 4.00314 4.02298 Alpha virt. eigenvalues -- 4.07391 4.12990 4.16270 4.19872 4.25658 Alpha virt. eigenvalues -- 4.26071 4.37504 4.48565 4.50689 4.55574 Alpha virt. eigenvalues -- 4.64299 4.70156 4.77209 4.79711 4.79959 Alpha virt. eigenvalues -- 4.81758 4.84216 4.88561 4.99842 5.03777 Alpha virt. eigenvalues -- 5.08407 5.08643 5.10663 5.11448 5.11853 Alpha virt. eigenvalues -- 5.12996 5.15379 5.16655 5.20510 5.27637 Alpha virt. eigenvalues -- 5.29949 5.41005 5.45477 5.46989 5.52979 Alpha virt. eigenvalues -- 5.53951 5.56328 5.83890 6.04547 6.08310 Alpha virt. eigenvalues -- 6.19429 6.40019 6.42410 6.71398 6.73381 Alpha virt. eigenvalues -- 6.74512 6.77351 6.79533 6.81118 6.81279 Alpha virt. eigenvalues -- 6.82313 6.84926 6.87304 6.90192 6.92520 Alpha virt. eigenvalues -- 6.93557 6.94356 6.96669 6.99858 7.02404 Alpha virt. eigenvalues -- 7.03093 7.03764 7.11516 7.12805 7.14831 Alpha virt. eigenvalues -- 7.19655 7.22872 7.23257 7.24479 7.25158 Alpha virt. eigenvalues -- 7.27474 7.40327 7.45935 23.70205 24.04560 Alpha virt. eigenvalues -- 24.06950 24.07432 24.13692 24.16136 24.22979 Alpha virt. eigenvalues -- 24.34498 35.63684 35.64866 50.03345 50.04293 Alpha virt. eigenvalues -- 50.07880 50.11630 50.14979 50.15689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117049 0.138710 0.154357 -0.334676 -0.051983 -0.021465 2 O 0.138710 8.152787 0.098070 -0.076983 0.039673 0.047067 3 C 0.154357 0.098070 11.316490 -2.661966 0.219759 -2.793443 4 C -0.334676 -0.076983 -2.661966 26.614879 -1.864288 -1.780516 5 C -0.051983 0.039673 0.219759 -1.864288 16.660330 -3.918401 6 C -0.021465 0.047067 -2.793443 -1.780516 -3.918401 19.098771 7 C 0.011865 0.027951 0.054789 -3.121220 -5.348733 0.836638 8 C 0.010159 0.023268 1.335499 -5.463446 0.583925 -3.093186 9 C -0.008518 -0.031560 -2.501400 -6.748393 -0.723469 -1.372080 10 N 0.000194 0.003596 -0.319796 -0.066415 -0.022309 0.071598 11 O 0.005208 -0.010915 0.240565 0.019383 0.076506 -0.024418 12 O -0.000473 -0.006804 0.061773 0.187949 -0.046787 0.029878 13 H 0.000100 0.000021 0.005847 0.024521 -0.007361 0.003661 14 H 0.000004 -0.000001 0.003435 0.014123 0.011515 -0.034536 15 N -0.000360 -0.000505 -0.017196 -0.053229 0.080010 -0.070817 16 O 0.000010 -0.000026 0.004727 0.069668 -0.079468 -0.506167 17 O 0.000255 0.000244 0.070176 0.135898 0.526784 -0.775061 18 H 0.000814 0.001421 0.031266 -0.082412 0.340110 0.061670 19 O -0.012395 -0.077889 0.293661 -0.032880 -0.038803 0.054899 20 H 0.403652 -0.050101 -0.017073 0.018451 -0.002038 -0.000499 21 H 0.432829 -0.037535 0.012245 -0.036323 -0.010509 -0.003507 22 H 0.415572 -0.036859 0.015519 0.040420 0.010788 0.003679 7 8 9 10 11 12 1 C 0.011865 0.010159 -0.008518 0.000194 0.005208 -0.000473 2 O 0.027951 0.023268 -0.031560 0.003596 -0.010915 -0.006804 3 C 0.054789 1.335499 -2.501400 -0.319796 0.240565 0.061773 4 C -3.121220 -5.463446 -6.748393 -0.066415 0.019383 0.187949 5 C -5.348733 0.583925 -0.723469 -0.022309 0.076506 -0.046787 6 C 0.836638 -3.093186 -1.372080 0.071598 -0.024418 0.029878 7 C 13.545271 1.973930 -2.491437 0.001180 0.006951 0.073272 8 C 1.973930 12.961946 -2.589139 0.037300 0.162932 -0.190724 9 C -2.491437 -2.589139 23.667927 0.060546 -0.434343 -0.082047 10 N 0.001180 0.037300 0.060546 6.628169 0.303956 0.246517 11 O 0.006951 0.162932 -0.434343 0.303956 7.819410 -0.040407 12 O 0.073272 -0.190724 -0.082047 0.246517 -0.040407 7.864605 13 H 0.000906 0.396165 -0.069083 -0.005062 -0.000395 0.007671 14 H 0.411494 -0.049848 0.003309 -0.000641 0.000043 0.000106 15 N -0.172609 0.066506 0.015661 0.000408 0.000034 -0.000125 16 O 0.337222 0.094749 0.047035 -0.000173 0.000009 0.000003 17 O 0.026447 0.013605 -0.038487 -0.000166 0.000022 0.000003 18 H 0.036086 0.001500 -0.030999 -0.000076 0.000126 0.000057 19 O 0.026398 0.001944 0.028269 0.001623 -0.006388 -0.000051 20 H 0.000018 0.000226 0.019316 -0.000114 0.000067 -0.000090 21 H 0.000289 0.002359 0.025818 -0.001086 -0.000105 0.000003 22 H -0.000346 -0.006617 -0.059417 0.005853 -0.002190 -0.000026 13 14 15 16 17 18 1 C 0.000100 0.000004 -0.000360 0.000010 0.000255 0.000814 2 O 0.000021 -0.000001 -0.000505 -0.000026 0.000244 0.001421 3 C 0.005847 0.003435 -0.017196 0.004727 0.070176 0.031266 4 C 0.024521 0.014123 -0.053229 0.069668 0.135898 -0.082412 5 C -0.007361 0.011515 0.080010 -0.079468 0.526784 0.340110 6 C 0.003661 -0.034536 -0.070817 -0.506167 -0.775061 0.061670 7 C 0.000906 0.411494 -0.172609 0.337222 0.026447 0.036086 8 C 0.396165 -0.049848 0.066506 0.094749 0.013605 0.001500 9 C -0.069083 0.003309 0.015661 0.047035 -0.038487 -0.030999 10 N -0.005062 -0.000641 0.000408 -0.000173 -0.000166 -0.000076 11 O -0.000395 0.000043 0.000034 0.000009 0.000022 0.000126 12 O 0.007671 0.000106 -0.000125 0.000003 0.000003 0.000057 13 H 0.471646 -0.003003 -0.000474 0.000226 0.000023 0.000042 14 H -0.003003 0.462645 -0.006646 0.001590 0.000144 -0.000135 15 N -0.000474 -0.006646 6.322286 0.417271 0.441411 -0.012915 16 O 0.000226 0.001590 0.417271 7.783447 -0.048454 0.000130 17 O 0.000023 0.000144 0.441411 -0.048454 7.748269 0.006453 18 H 0.000042 -0.000135 -0.012915 0.000130 0.006453 0.434898 19 O 0.000014 -0.000002 -0.002099 -0.000048 0.000723 0.004233 20 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000007 21 H 0.000000 0.000000 0.000003 0.000000 -0.000001 0.000052 22 H 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000004 19 20 21 22 1 C -0.012395 0.403652 0.432829 0.415572 2 O -0.077889 -0.050101 -0.037535 -0.036859 3 C 0.293661 -0.017073 0.012245 0.015519 4 C -0.032880 0.018451 -0.036323 0.040420 5 C -0.038803 -0.002038 -0.010509 0.010788 6 C 0.054899 -0.000499 -0.003507 0.003679 7 C 0.026398 0.000018 0.000289 -0.000346 8 C 0.001944 0.000226 0.002359 -0.006617 9 C 0.028269 0.019316 0.025818 -0.059417 10 N 0.001623 -0.000114 -0.001086 0.005853 11 O -0.006388 0.000067 -0.000105 -0.002190 12 O -0.000051 -0.000090 0.000003 -0.000026 13 H 0.000014 0.000000 0.000000 0.000000 14 H -0.000002 0.000000 0.000000 0.000000 15 N -0.002099 0.000001 0.000003 -0.000005 16 O -0.000048 0.000000 0.000000 0.000000 17 O 0.000723 0.000000 -0.000001 0.000000 18 H 0.004233 -0.000007 0.000052 0.000004 19 O 8.146801 0.003714 -0.009088 -0.004637 20 H 0.003714 0.500649 -0.022485 -0.021521 21 H -0.009088 -0.022485 0.497286 -0.029799 22 H -0.004637 -0.021521 -0.029799 0.485161 Mulliken charges: 1 1 C -0.260909 2 O -0.203630 3 C 0.392694 4 C 1.197456 5 C -0.435252 6 C 0.186232 7 C -0.236361 8 C -0.273052 9 C -0.687508 10 N 0.054898 11 O -0.116051 12 O -0.104301 13 H 0.174536 14 H 0.186407 15 N -0.006611 16 O -0.121752 17 O -0.108287 18 H 0.207684 19 O -0.378000 20 H 0.167835 21 H 0.179553 22 H 0.184420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270900 2 O -0.203630 3 C 0.392694 4 C 1.197456 5 C -0.227568 6 C 0.186232 7 C -0.049954 8 C -0.098516 9 C -0.687508 10 N 0.054898 11 O -0.116051 12 O -0.104301 15 N -0.006611 16 O -0.121752 17 O -0.108287 19 O -0.378000 Electronic spatial extent (au): = 3756.6155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1703 Y= 0.9252 Z= -1.5518 Tot= 2.1526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.7172 YY= -91.6342 ZZ= -92.2483 XY= 14.6299 XZ= 4.9580 YZ= 5.2120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1840 YY= 3.8990 ZZ= 3.2850 XY= 14.6299 XZ= 4.9580 YZ= 5.2120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -117.6353 YYY= 6.6802 ZZZ= -1.9777 XYY= 7.6407 XXY= -17.2885 XXZ= -12.9317 XZZ= 2.5076 YZZ= -0.3954 YYZ= -7.4507 XYZ= -10.7476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3446.1880 YYYY= -1273.5096 ZZZZ= -205.7017 XXXY= 171.8870 XXXZ= 64.0193 YYYX= 64.0739 YYYZ= 36.4272 ZZZX= 4.0559 ZZZY= 3.5916 XXYY= -762.6172 XXZZ= -542.7982 YYZZ= -257.2650 XXYZ= 18.8545 YYXZ= 12.8592 ZZXY= -11.4137 N-N= 1.102092465442D+03 E-N=-4.239231057823D+03 KE= 8.662936927008D+02 1\1\GINC-COMPUTE-0-2\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,m-2,5-d initromethyl benzoate\\0,1\C\O,1,1.433082778\C,2,1.329425642,1,114.767 476\C,3,1.50164315,2,111.325264,1,-174.825926,0\C,4,1.386441271,3,117. 8265842,2,-127.5418251,0\C,5,1.382381927,4,118.7802496,3,177.4080644,0 \C,6,1.382501678,5,122.9872331,4,0.07943257,0\C,7,1.385477496,6,118.34 61692,5,0.41660537,0\C,4,1.388533293,5,118.2452882,6,-1.01602683,0\N,9 ,1.476207862,4,119.9006286,5,-174.7305094,0\O,10,1.210630706,9,116.891 7933,4,33.33864825,0\O,10,1.210156677,9,117.067171,4,-148.6305753,0\H, 8,1.081045691,9,119.5098147,4,179.7776137,0\H,7,1.080530858,6,119.9038 559,5,179.7925812,0\N,6,1.479277496,7,118.5464643,8,-179.8139498,0\O,1 5,1.211065548,6,117.1455158,7,1.30224197,0\O,15,1.209965204,6,117.2411 951,7,-178.6229906,0\H,5,1.081483343,6,120.6558441,7,179.8316835,0\O,3 ,1.196384174,4,123.0505032,5,49.05023283,0\H,1,1.085123908,2,105.67436 37,3,-178.9807574,0\H,1,1.088372814,2,110.116486,3,-58.97132245,0\H,1, 1.08934209,2,109.3155341,3,61.60042859,0\\Version=EM64L-G09RevD.01\Sta te=1-A\HF=-869.052623\RMSD=5.343e-09\Dipole=-0.8278846,-0.097456,-0.14 9538\Quadrupole=-2.7751377,-4.1585228,6.9336605,-6.4927433,-0.0959269, -9.4688772\PG=C01 [X(C8H6N2O6)]\\@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 1 hours 24 minutes 5.6 seconds. File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 19:13:24 2017.