Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124437/Gau-21351.inp" -scrdir="/scratch/webmo-13362/124437/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21352. 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,m-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 N 8 B10 9 A9 4 D8 0 O 11 B11 8 A10 9 D9 0 O 11 B12 8 A11 9 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 1.43219 B2 1.3325 B3 1.49634 B4 1.38962 B5 1.38122 B6 1.38237 B7 1.38115 B8 1.38953 B9 1.08061 B10 1.47788 B11 1.21024 B12 1.21085 B13 1.08059 B14 1.47814 B15 1.21057 B16 1.21001 B17 1.08186 B18 1.19968 B19 1.08528 B20 1.08868 B21 1.08868 A1 114.9585 A2 112.26852 A3 117.65095 A4 118.5741 A5 122.81125 A6 116.76748 A7 120.51073 A8 121.44447 A9 118.72332 A10 117.20546 A11 117.12601 A12 121.6078 A13 118.29552 A14 117.1032 A15 117.1648 A16 120.99871 A17 123.31751 A18 105.64913 A19 109.96702 A20 109.96702 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 0. D14 180. D15 180. D16 0. D17 180. D18 -60.24773 D19 60.24773 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 1.432187 3 6 0 1.208063 0.000000 1.994451 4 6 0 1.137837 0.000000 3.489141 5 6 0 2.337131 0.000000 4.191102 6 6 0 2.294545 0.000000 5.571660 7 6 0 1.110179 0.000000 6.284550 8 6 0 -0.058698 0.000000 5.548808 9 6 0 -0.075722 0.000000 4.165941 10 1 0 -1.017095 0.000000 3.635348 11 7 0 -1.345887 0.000000 6.274949 12 8 0 -1.298940 0.000000 7.484280 13 8 0 -2.356238 0.000000 5.607598 14 1 0 1.099554 0.000000 7.365090 15 7 0 3.566053 0.000000 6.325428 16 8 0 3.490951 0.000000 7.533662 17 8 0 4.590232 0.000000 5.681088 18 1 0 3.281220 0.000000 3.662779 19 8 0 2.240385 0.000000 1.383268 20 1 0 -1.045053 0.000000 -0.292750 21 1 0 0.507785 0.888358 -0.371763 22 1 0 0.507785 -0.888358 -0.371763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432187 0.000000 3 C 2.331791 1.332500 0.000000 4 C 3.669983 2.350688 1.496339 0.000000 5 C 4.798699 3.615770 2.469832 1.389624 0.000000 6 C 6.025640 4.732883 3.738565 2.382197 1.381215 7 C 6.381854 4.977743 4.291215 2.795546 2.426507 8 C 5.549118 4.117039 3.773345 2.382000 2.753791 9 C 4.166629 2.734802 2.522592 1.389526 2.412984 10 H 3.774949 2.426603 2.764755 2.159886 3.399956 11 N 6.417663 5.026307 4.984509 3.732240 4.231672 12 O 7.596163 6.189917 6.035170 4.679638 4.905714 13 O 6.082517 4.794362 5.075339 4.086125 4.902466 14 H 7.446715 6.033934 5.371735 3.876138 3.406728 15 N 7.261389 6.054795 4.931276 3.733732 2.462843 16 O 8.303181 7.029562 5.991197 4.679241 3.536101 17 O 7.303766 6.254870 5.003036 4.089458 2.701208 18 H 4.917556 3.967612 2.661071 2.150405 1.081864 19 O 2.633012 2.240919 1.199681 2.377039 2.809500 20 H 1.085283 2.016816 3.210580 4.366659 5.616414 21 H 1.088684 2.073948 2.622696 4.011574 4.995540 22 H 1.088684 2.073948 2.622696 4.011574 4.995540 6 7 8 9 10 6 C 0.000000 7 C 1.382366 0.000000 8 C 2.353354 1.381155 0.000000 9 C 2.755760 2.427934 1.382972 0.000000 10 H 3.836179 3.397582 2.140059 1.080608 0.000000 11 N 3.707744 2.456085 1.477883 2.461958 2.660000 12 O 4.070780 2.691320 2.298750 3.536614 3.859237 13 O 4.650922 3.531899 2.298292 2.697986 2.383919 14 H 2.155086 1.080592 2.154165 3.408200 4.288493 15 N 1.478140 2.456214 3.707015 4.233900 5.314299 16 O 2.298008 2.688560 4.066897 4.905375 5.959810 17 O 2.298294 3.531988 4.650812 4.905792 5.968850 18 H 2.148803 3.403983 3.835643 3.394441 4.298403 19 O 4.188743 5.029904 4.757889 3.620444 3.960182 20 H 6.748647 6.921409 5.924247 4.562842 3.928198 21 H 6.269447 6.742296 6.013588 4.660517 4.378513 22 H 6.269447 6.742296 6.013588 4.660517 4.378513 11 12 13 14 15 11 N 0.000000 12 O 1.210241 0.000000 13 O 1.210853 2.154023 0.000000 14 H 2.677422 2.401453 3.877019 0.000000 15 N 4.912200 5.001109 5.965636 2.676661 0.000000 16 O 4.997936 4.790145 6.156244 2.397331 1.210566 17 O 5.965751 6.159046 6.946859 3.875654 1.210007 18 H 5.313526 5.965043 5.963493 4.297298 2.677841 19 O 6.065468 7.053309 6.242908 6.089638 5.116869 20 H 6.574586 7.781173 6.044279 7.952475 8.066138 21 H 6.957303 8.109922 6.689137 7.810138 7.415831 22 H 6.957303 8.109922 6.689137 7.810138 7.415831 16 17 18 19 20 16 O 0.000000 17 O 2.154171 0.000000 18 H 3.876561 2.405636 0.000000 19 O 6.276247 4.898270 2.505895 0.000000 20 H 9.045887 8.212380 5.861984 3.688243 0.000000 21 H 8.496129 7.354765 4.975806 2.621300 1.790735 22 H 8.496129 7.354765 4.975806 2.621300 1.790735 21 22 21 H 0.000000 22 H 1.776716 0.000000 Stoichiometry C8H6N2O6 Framework group CS[SG(C8H4N2O6),X(H2)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488096 4.373346 0.000000 2 8 0 -1.341885 2.948642 0.000000 3 6 0 -0.082733 2.512646 0.000000 4 6 0 0.000000 1.018596 0.000000 5 6 0 1.264691 0.442738 0.000000 6 6 0 1.363268 -0.934955 0.000000 7 6 0 0.257868 -1.765031 0.000000 8 6 0 -0.980013 -1.152463 0.000000 9 6 0 -1.138124 0.221441 0.000000 10 1 0 -2.128747 0.653157 0.000000 11 7 0 -2.186346 -2.006219 0.000000 12 8 0 -2.016184 -3.204438 0.000000 13 8 0 -3.259547 -1.445500 0.000000 14 1 0 0.357610 -2.841010 0.000000 15 7 0 2.705084 -1.554977 0.000000 16 8 0 2.753722 -2.764566 0.000000 17 8 0 3.658132 -0.809446 0.000000 18 1 0 2.149911 1.064682 0.000000 19 8 0 0.881800 3.226025 0.000000 20 1 0 -2.557576 4.557878 0.000000 21 1 0 -1.020917 4.795006 0.888358 22 1 0 -1.020917 4.795006 -0.888358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5883834 0.4122041 0.2427621 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 330 symmetry adapted basis functions of A' symmetry. There are 138 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 1071.6471071731 Hartrees. NAtoms= 22 NActive= 22 NUniq= 21 SFac= 1.10D+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= 1.44D-06 NBF= 330 138 NBsUse= 467 1.00D-06 EigRej= 8.84D-07 NBFU= 329 138 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. Initial guess 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 of the initial guess is 1-A'. 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) = -869.062349061 A.U. after 16 cycles NFock= 16 Conv=0.32D-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 0.21058757D+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= 7.96D+02 8.91D+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= 6.11D+00 4.61D-01. 3 vectors produced by pass 2 Test12= 7.91D-13 3.33D-08 XBig12= 6.01D-02 8.32D-02. 3 vectors produced by pass 3 Test12= 7.91D-13 3.33D-08 XBig12= 1.14D-03 1.00D-02. 3 vectors produced by pass 4 Test12= 7.91D-13 3.33D-08 XBig12= 1.98D-05 1.00D-03. 3 vectors produced by pass 5 Test12= 7.91D-13 3.33D-08 XBig12= 5.08D-07 2.24D-04. 3 vectors produced by pass 6 Test12= 7.91D-13 3.33D-08 XBig12= 1.95D-08 4.82D-05. 3 vectors produced by pass 7 Test12= 7.91D-13 3.33D-08 XBig12= 3.90D-10 4.39D-06. 3 vectors produced by pass 8 Test12= 7.91D-13 3.33D-08 XBig12= 8.44D-12 8.38D-07. 2 vectors produced by pass 9 Test12= 7.91D-13 3.33D-08 XBig12= 1.68D-13 8.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 = 132.2561 Anisotropy = 71.0000 XX= 104.2679 YX= -15.5868 ZX= 0.0000 XY= -10.2540 YY= 177.3730 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 115.1272 Eigenvalues: 102.0516 115.1272 179.5894 2 O Isotropic = 139.5046 Anisotropy = 166.7364 XX= 205.0027 YX= -162.8460 ZX= 0.0000 XY= -26.3848 YY= -37.1510 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 250.6622 Eigenvalues: -69.7351 237.5868 250.6622 3 C Isotropic = 9.2790 Anisotropy = 91.0207 XX= 1.7586 YX= 87.6879 ZX= 0.0000 XY= 56.8360 YY= -43.8811 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 69.9594 Eigenvalues: -96.8408 54.7182 69.9594 4 C Isotropic = 33.8147 Anisotropy = 179.7200 XX= 16.0271 YX= 6.6823 ZX= 0.0000 XY= 6.1364 YY= -68.2110 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 153.6281 Eigenvalues: -68.6959 16.5120 153.6281 5 C Isotropic = 36.9459 Anisotropy = 225.4200 XX= -49.5415 YX= -38.0519 ZX= 0.0000 XY= -19.8980 YY= -26.8468 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 187.2259 Eigenvalues: -69.3118 -7.0764 187.2259 6 C Isotropic = 17.8017 Anisotropy = 120.4819 XX= -56.3760 YX= 34.1528 ZX= 0.0000 XY= 37.5208 YY= 11.6583 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 98.1230 Eigenvalues: -71.7698 27.0521 98.1230 7 C Isotropic = 47.1584 Anisotropy = 206.4795 XX= -1.6027 YX= 3.5551 ZX= 0.0000 XY= 4.0608 YY= -41.7334 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 184.8114 Eigenvalues: -42.0915 -1.2446 184.8114 8 C Isotropic = 18.9756 Anisotropy = 120.8607 XX= -38.4001 YX= -44.4659 ZX= 0.0000 XY= -47.7466 YY= -4.2225 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 99.5494 Eigenvalues: -70.4826 27.8600 99.5494 9 C Isotropic = 38.6879 Anisotropy = 218.3395 XX= -50.1645 YX= 27.5354 ZX= 0.0000 XY= 17.7796 YY= -18.0193 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 184.2475 Eigenvalues: -61.8712 -6.3126 184.2475 10 H Isotropic = 21.7949 Anisotropy = 9.5540 XX= 21.3805 YX= 2.8557 ZX= 0.0000 XY= 3.1652 YY= 26.8283 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 17.1760 Eigenvalues: 17.1760 20.0445 28.1642 11 N Isotropic = -174.1311 Anisotropy = 344.6570 XX= -309.6442 YX= -57.3946 ZX= 0.0000 XY= -56.1667 YY= -268.3893 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 55.6402 Eigenvalues: -349.4281 -228.6054 55.6402 12 O Isotropic = -369.2571 Anisotropy = 843.4040 XX= -577.8773 YX= -37.0076 ZX= 0.0000 XY= 204.0877 YY= -722.9063 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 193.0122 Eigenvalues: -761.0141 -539.7695 193.0122 13 O Isotropic = -366.6480 Anisotropy = 840.9765 XX= -648.6415 YX= 226.8259 ZX= 0.0000 XY= -8.3649 YY= -645.3055 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 194.0030 Eigenvalues: -756.2167 -537.7302 194.0030 14 H Isotropic = 21.3445 Anisotropy = 6.0124 XX= 25.3342 YX= 0.2366 ZX= 0.0000 XY= 0.2855 YY= 21.6902 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 17.0091 Eigenvalues: 17.0091 21.6716 25.3528 15 N Isotropic = -174.4071 Anisotropy = 342.1021 XX= -328.0444 YX= 48.1091 ZX= 0.0000 XY= 46.6843 YY= -248.8378 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 53.6610 Eigenvalues: -350.2057 -226.6765 53.6610 16 O Isotropic = -367.8838 Anisotropy = 837.6988 XX= -552.7774 YX= 69.7659 ZX= 0.0000 XY= -174.8672 YY= -741.4561 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 190.5820 Eigenvalues: -755.1051 -539.1284 190.5820 17 O Isotropic = -373.0227 Anisotropy = 842.7891 XX= -618.4421 YX= -224.8486 ZX= 0.0000 XY= 11.2358 YY= -689.4626 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 188.8367 Eigenvalues: -766.5072 -541.3976 188.8367 18 H Isotropic = 21.6080 Anisotropy = 8.7092 XX= 22.7242 YX= -3.7564 ZX= 0.0000 XY= -3.4179 YY= 24.6704 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 17.4293 Eigenvalues: 17.4293 19.9806 27.4141 19 O Isotropic = -134.0593 Anisotropy = 718.1164 XX= -431.2207 YX= -37.0563 ZX= 0.0000 XY= -67.0920 YY= -315.6422 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 344.6850 Eigenvalues: -451.2216 -295.6412 344.6850 20 H Isotropic = 28.0663 Anisotropy = 7.5705 XX= 30.5173 YX= -1.9261 ZX= 0.0000 XY= -3.9148 YY= 29.8278 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 23.8538 Eigenvalues: 23.8538 27.2318 33.1134 21 H Isotropic = 27.9510 Anisotropy = 8.1904 XX= 25.6037 YX= -1.0486 ZX= 0.3927 XY= 0.7044 YY= 30.9118 ZY= 3.8740 XZ= 0.8214 YZ= 3.9091 ZZ= 27.3376 Eigenvalues: 24.5083 25.9335 33.4113 22 H Isotropic = 27.9510 Anisotropy = 8.1904 XX= 25.6037 YX= -1.0486 ZX= -0.3927 XY= 0.7044 YY= 30.9118 ZY= -3.8740 XZ= -0.8214 YZ= -3.9091 ZZ= 27.3376 Eigenvalues: 24.5083 25.9335 33.4113 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 -- -19.70536 -19.68996 -19.68979 -19.68837 -19.68816 Alpha occ. eigenvalues -- -19.64780 -15.03051 -15.02891 -10.71083 -10.64872 Alpha occ. eigenvalues -- -10.64819 -10.61881 -10.61615 -10.61604 -10.61526 Alpha occ. eigenvalues -- -10.61353 -1.40373 -1.40226 -1.27609 -1.21776 Alpha occ. eigenvalues -- -1.21631 -1.18097 -1.05517 -0.96785 -0.94946 Alpha occ. eigenvalues -- -0.86359 -0.84532 -0.83272 -0.76787 -0.71220 Alpha occ. eigenvalues -- -0.69993 -0.68090 -0.66016 -0.65624 -0.64856 Alpha occ. eigenvalues -- -0.64291 -0.63262 -0.62414 -0.61765 -0.60406 Alpha occ. eigenvalues -- -0.60170 -0.57641 -0.53052 -0.52083 -0.50415 Alpha occ. eigenvalues -- -0.49781 -0.49063 -0.46563 -0.42786 -0.41648 Alpha occ. eigenvalues -- -0.41209 -0.41102 -0.41052 -0.40947 -0.40847 Alpha occ. eigenvalues -- -0.39406 -0.38104 -0.37545 Alpha virt. eigenvalues -- -0.08981 -0.08281 -0.04164 -0.00518 0.00937 Alpha virt. eigenvalues -- 0.02018 0.02318 0.02570 0.02875 0.04073 Alpha virt. eigenvalues -- 0.04590 0.05031 0.05256 0.06496 0.06981 Alpha virt. eigenvalues -- 0.07633 0.08473 0.08627 0.08717 0.10785 Alpha virt. eigenvalues -- 0.10938 0.11449 0.12328 0.12844 0.13200 Alpha virt. eigenvalues -- 0.13346 0.13868 0.14842 0.14864 0.15689 Alpha virt. eigenvalues -- 0.16248 0.16532 0.17098 0.17493 0.17883 Alpha virt. eigenvalues -- 0.18669 0.19296 0.19463 0.19597 0.20068 Alpha virt. eigenvalues -- 0.21089 0.21644 0.21982 0.22770 0.22937 Alpha virt. eigenvalues -- 0.23267 0.23447 0.23593 0.23893 0.24327 Alpha virt. eigenvalues -- 0.25172 0.25408 0.26788 0.27741 0.27873 Alpha virt. eigenvalues -- 0.28284 0.28883 0.29122 0.29435 0.29894 Alpha virt. eigenvalues -- 0.30087 0.31022 0.31409 0.31761 0.32180 Alpha virt. eigenvalues -- 0.33001 0.33466 0.33813 0.34530 0.34680 Alpha virt. eigenvalues -- 0.35226 0.35931 0.36819 0.38734 0.39038 Alpha virt. eigenvalues -- 0.40317 0.40410 0.41944 0.43285 0.44063 Alpha virt. eigenvalues -- 0.44545 0.44603 0.44930 0.46412 0.47293 Alpha virt. eigenvalues -- 0.48792 0.48817 0.50229 0.51208 0.52489 Alpha virt. eigenvalues -- 0.53437 0.54040 0.54645 0.55180 0.55578 Alpha virt. eigenvalues -- 0.56211 0.57488 0.58212 0.58971 0.60303 Alpha virt. eigenvalues -- 0.60702 0.60712 0.61362 0.62689 0.63122 Alpha virt. eigenvalues -- 0.63673 0.63840 0.66404 0.67512 0.67914 Alpha virt. eigenvalues -- 0.68088 0.69366 0.70515 0.71136 0.71914 Alpha virt. eigenvalues -- 0.73759 0.74604 0.75519 0.76555 0.76575 Alpha virt. eigenvalues -- 0.78938 0.80236 0.80775 0.82241 0.82596 Alpha virt. eigenvalues -- 0.82732 0.84014 0.85126 0.85267 0.87745 Alpha virt. eigenvalues -- 0.88356 0.89526 0.90141 0.91626 0.93002 Alpha virt. eigenvalues -- 0.93158 0.94227 0.94521 0.97987 1.00084 Alpha virt. eigenvalues -- 1.00490 1.01801 1.02811 1.03957 1.05338 Alpha virt. eigenvalues -- 1.06700 1.07937 1.08506 1.09011 1.09344 Alpha virt. eigenvalues -- 1.10183 1.10624 1.11670 1.12078 1.12637 Alpha virt. eigenvalues -- 1.13569 1.14440 1.15607 1.16529 1.17322 Alpha virt. eigenvalues -- 1.18183 1.18564 1.18760 1.20810 1.21302 Alpha virt. eigenvalues -- 1.23367 1.24293 1.25954 1.27011 1.27459 Alpha virt. eigenvalues -- 1.27886 1.28311 1.28586 1.29576 1.29920 Alpha virt. eigenvalues -- 1.31372 1.32101 1.33604 1.34272 1.35576 Alpha virt. eigenvalues -- 1.36145 1.37245 1.37642 1.38292 1.39069 Alpha virt. eigenvalues -- 1.42351 1.45704 1.47093 1.49641 1.52802 Alpha virt. eigenvalues -- 1.55065 1.55320 1.55348 1.57313 1.60709 Alpha virt. eigenvalues -- 1.60762 1.63455 1.63630 1.66289 1.66925 Alpha virt. eigenvalues -- 1.66981 1.68380 1.69265 1.69912 1.70959 Alpha virt. eigenvalues -- 1.73108 1.75129 1.75396 1.76901 1.78921 Alpha virt. eigenvalues -- 1.81638 1.82780 1.83847 1.86434 1.86986 Alpha virt. eigenvalues -- 1.87736 1.89569 1.90044 1.91472 1.91792 Alpha virt. eigenvalues -- 1.92663 1.94680 1.95776 1.98911 1.99999 Alpha virt. eigenvalues -- 2.00214 2.04163 2.05950 2.08368 2.08728 Alpha virt. eigenvalues -- 2.12644 2.16978 2.18355 2.20059 2.20421 Alpha virt. eigenvalues -- 2.26478 2.27126 2.28890 2.32037 2.32468 Alpha virt. eigenvalues -- 2.35997 2.38742 2.43660 2.44650 2.52693 Alpha virt. eigenvalues -- 2.55717 2.57522 2.59470 2.60450 2.63018 Alpha virt. eigenvalues -- 2.63872 2.65418 2.66123 2.66273 2.68586 Alpha virt. eigenvalues -- 2.72278 2.73090 2.76211 2.79395 2.79427 Alpha virt. eigenvalues -- 2.79797 2.83232 2.84135 2.86468 2.88920 Alpha virt. eigenvalues -- 2.90675 2.92965 2.93099 2.96727 2.96811 Alpha virt. eigenvalues -- 3.03060 3.06011 3.09033 3.12338 3.15711 Alpha virt. eigenvalues -- 3.18388 3.18801 3.19943 3.22279 3.23030 Alpha virt. eigenvalues -- 3.24721 3.25000 3.26780 3.27683 3.35427 Alpha virt. eigenvalues -- 3.36247 3.37581 3.40209 3.41871 3.42762 Alpha virt. eigenvalues -- 3.45970 3.46881 3.48705 3.49421 3.52366 Alpha virt. eigenvalues -- 3.53640 3.54712 3.55787 3.56445 3.57364 Alpha virt. eigenvalues -- 3.57582 3.60282 3.61016 3.62348 3.64891 Alpha virt. eigenvalues -- 3.70039 3.72075 3.73144 3.82296 3.84278 Alpha virt. eigenvalues -- 3.86023 3.86681 3.87598 3.90895 3.92275 Alpha virt. eigenvalues -- 3.92681 3.93778 3.98079 4.00699 4.05096 Alpha virt. eigenvalues -- 4.12004 4.13848 4.16710 4.18410 4.25520 Alpha virt. eigenvalues -- 4.27678 4.35932 4.53453 4.54036 4.58808 Alpha virt. eigenvalues -- 4.64728 4.66726 4.77335 4.79285 4.80145 Alpha virt. eigenvalues -- 4.80996 4.81318 4.82684 5.04080 5.07595 Alpha virt. eigenvalues -- 5.08007 5.08262 5.10411 5.10884 5.11419 Alpha virt. eigenvalues -- 5.11538 5.12220 5.13515 5.15532 5.16503 Alpha virt. eigenvalues -- 5.27678 5.41872 5.49539 5.49986 5.55072 Alpha virt. eigenvalues -- 5.56910 5.58516 5.92608 6.06422 6.12170 Alpha virt. eigenvalues -- 6.20674 6.42130 6.43128 6.71316 6.71511 Alpha virt. eigenvalues -- 6.73266 6.73453 6.75262 6.80296 6.81721 Alpha virt. eigenvalues -- 6.84207 6.87066 6.89098 6.90033 6.90108 Alpha virt. eigenvalues -- 6.90432 6.93374 6.93786 6.98053 7.02856 Alpha virt. eigenvalues -- 7.03099 7.03299 7.08123 7.13936 7.16402 Alpha virt. eigenvalues -- 7.19738 7.22886 7.24726 7.25358 7.28077 Alpha virt. eigenvalues -- 7.28657 7.41299 7.47424 23.72644 24.02685 Alpha virt. eigenvalues -- 24.06794 24.07806 24.17064 24.24250 24.24465 Alpha virt. eigenvalues -- 24.30965 35.63270 35.65133 50.04041 50.04792 Alpha virt. eigenvalues -- 50.08258 50.15144 50.16102 50.16576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076905 0.133587 0.110021 -0.139889 0.045714 -0.007749 2 O 0.133587 8.353861 -0.006593 -0.082070 -0.204000 -0.008818 3 C 0.110021 -0.006593 9.534130 -3.493369 -0.773149 -0.831586 4 C -0.139889 -0.082070 -3.493369 20.069806 0.648652 -3.248232 5 C 0.045714 -0.204000 -0.773149 0.648652 15.944145 -0.601180 6 C -0.007749 -0.008818 -0.831586 -3.248232 -0.601180 17.851195 7 C -0.010790 0.015152 0.819833 -4.275582 -4.697867 0.737068 8 C -0.088200 0.213552 -0.806104 -4.771816 -3.315459 -3.641253 9 C -0.110440 0.111053 0.304834 0.740931 -0.930596 -3.586319 10 H 0.000851 0.006794 0.038476 -0.081540 -0.019446 -0.000628 11 N -0.001145 -0.001229 -0.015660 -0.065800 0.084618 -0.040650 12 O -0.000063 -0.000079 0.014448 0.049572 -0.049632 0.123773 13 O 0.001336 -0.000929 0.023097 0.248580 -0.011150 0.046040 14 H 0.000006 -0.000015 0.003688 0.016997 -0.014582 -0.053877 15 N -0.000256 0.000357 -0.009385 -0.134514 0.163675 -0.160428 16 O -0.000048 -0.000001 0.004175 0.068917 -0.129837 -0.467499 17 O 0.000091 0.000026 0.041465 0.250899 0.205597 -0.528820 18 H -0.000077 0.000887 -0.012289 -0.021763 0.392760 0.005782 19 O -0.038869 -0.089810 0.399907 -0.262322 0.097309 0.145376 20 H 0.392537 -0.059741 0.005627 0.031066 0.007190 0.000992 21 H 0.432395 -0.038940 -0.000428 -0.000093 -0.008961 -0.001696 22 H 0.432395 -0.038940 -0.000428 -0.000093 -0.008961 -0.001696 7 8 9 10 11 12 1 C -0.010790 -0.088200 -0.110440 0.000851 -0.001145 -0.000063 2 O 0.015152 0.213552 0.111053 0.006794 -0.001229 -0.000079 3 C 0.819833 -0.806104 0.304834 0.038476 -0.015660 0.014448 4 C -4.275582 -4.771816 0.740931 -0.081540 -0.065800 0.049572 5 C -4.697867 -3.315459 -0.930596 -0.019446 0.084618 -0.049632 6 C 0.737068 -3.641253 -3.586319 -0.000628 -0.040650 0.123773 7 C 16.624905 2.102254 -6.401716 0.012947 -0.181401 0.458958 8 C 2.102254 20.968003 -3.755085 0.030618 -0.294020 -0.412729 9 C -6.401716 -3.755085 19.433332 0.372172 0.364456 -0.204018 10 H 0.012947 0.030618 0.372172 0.428461 -0.012247 0.000318 11 N -0.181401 -0.294020 0.364456 -0.012247 6.371670 0.395015 12 O 0.458958 -0.412729 -0.204018 0.000318 0.395015 7.795646 13 O -0.041234 -0.561191 0.254422 0.010705 0.422429 -0.057659 14 H 0.471941 -0.045364 -0.014922 -0.000091 -0.007953 0.002862 15 N -0.106822 -0.014023 0.123645 0.000047 -0.016123 0.009342 16 O 0.486385 0.059547 -0.041563 0.000018 0.009959 -0.003256 17 O -0.049807 0.063799 -0.022841 -0.000009 -0.001750 0.000280 18 H -0.001213 0.003916 -0.015328 -0.000119 0.000036 0.000016 19 O 0.020017 0.026862 -0.107249 0.000448 0.000198 0.000000 20 H -0.000043 0.003465 -0.010958 0.000075 0.000024 0.000000 21 H 0.000159 -0.000740 0.004685 -0.000038 0.000001 0.000000 22 H 0.000159 -0.000740 0.004685 -0.000038 0.000001 0.000000 13 14 15 16 17 18 1 C 0.001336 0.000006 -0.000256 -0.000048 0.000091 -0.000077 2 O -0.000929 -0.000015 0.000357 -0.000001 0.000026 0.000887 3 C 0.023097 0.003688 -0.009385 0.004175 0.041465 -0.012289 4 C 0.248580 0.016997 -0.134514 0.068917 0.250899 -0.021763 5 C -0.011150 -0.014582 0.163675 -0.129837 0.205597 0.392760 6 C 0.046040 -0.053877 -0.160428 -0.467499 -0.528820 0.005782 7 C -0.041234 0.471941 -0.106822 0.486385 -0.049807 -0.001213 8 C -0.561191 -0.045364 -0.014023 0.059547 0.063799 0.003916 9 C 0.254422 -0.014922 0.123645 -0.041563 -0.022841 -0.015328 10 H 0.010705 -0.000091 0.000047 0.000018 -0.000009 -0.000119 11 N 0.422429 -0.007953 -0.016123 0.009959 -0.001750 0.000036 12 O -0.057659 0.002862 0.009342 -0.003256 0.000280 0.000016 13 O 7.775658 0.000504 -0.001694 0.000286 -0.000047 0.000001 14 H 0.000504 0.417854 -0.006770 0.001889 0.000625 -0.000084 15 N -0.001694 -0.006770 6.358312 0.403219 0.417230 -0.008883 16 O 0.000286 0.001889 0.403219 7.788896 -0.057622 0.000167 17 O -0.000047 0.000625 0.417230 -0.057622 7.774952 0.008126 18 H 0.000001 -0.000084 -0.008883 0.000167 0.008126 0.417542 19 O -0.000001 -0.000005 -0.000725 -0.000043 -0.000318 0.008038 20 H -0.000005 0.000000 0.000001 0.000000 0.000000 -0.000003 21 H -0.000002 0.000000 -0.000002 0.000000 0.000000 0.000011 22 H -0.000002 0.000000 -0.000002 0.000000 0.000000 0.000011 19 20 21 22 1 C -0.038869 0.392537 0.432395 0.432395 2 O -0.089810 -0.059741 -0.038940 -0.038940 3 C 0.399907 0.005627 -0.000428 -0.000428 4 C -0.262322 0.031066 -0.000093 -0.000093 5 C 0.097309 0.007190 -0.008961 -0.008961 6 C 0.145376 0.000992 -0.001696 -0.001696 7 C 0.020017 -0.000043 0.000159 0.000159 8 C 0.026862 0.003465 -0.000740 -0.000740 9 C -0.107249 -0.010958 0.004685 0.004685 10 H 0.000448 0.000075 -0.000038 -0.000038 11 N 0.000198 0.000024 0.000001 0.000001 12 O 0.000000 0.000000 0.000000 0.000000 13 O -0.000001 -0.000005 -0.000002 -0.000002 14 H -0.000005 0.000000 0.000000 0.000000 15 N -0.000725 0.000001 -0.000002 -0.000002 16 O -0.000043 0.000000 0.000000 0.000000 17 O -0.000318 0.000000 0.000000 0.000000 18 H 0.008038 -0.000003 0.000011 0.000011 19 O 8.264277 0.004111 -0.008158 -0.008158 20 H 0.004111 0.503608 -0.022539 -0.022539 21 H -0.008158 -0.022539 0.498118 -0.030613 22 H -0.008158 -0.022539 -0.030613 0.498118 Mulliken charges: 1 1 C -0.228311 2 O -0.304102 3 C 0.649288 4 C 0.451662 5 C -0.824839 6 C 0.270204 7 C 0.016696 8 C 0.234707 9 C -0.513180 10 H 0.212227 11 N -0.010431 12 O -0.122796 13 O -0.109145 14 H 0.227295 15 N -0.016202 16 O -0.123590 17 O -0.101876 18 H 0.222466 19 O -0.450888 20 H 0.167131 21 H 0.176842 22 H 0.176842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292504 2 O -0.304102 3 C 0.649288 4 C 0.451662 5 C -0.602374 6 C 0.270204 7 C 0.243992 8 C 0.234707 9 C -0.300954 11 N -0.010431 12 O -0.122796 13 O -0.109145 15 N -0.016202 16 O -0.123590 17 O -0.101876 19 O -0.450888 Electronic spatial extent (au): = 4107.7766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1602 Y= 4.0973 Z= 0.0000 Tot= 4.6319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.8440 YY= -91.9019 ZZ= -87.6792 XY= -10.1788 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0356 YY= 4.9065 ZZ= 9.1292 XY= -10.1788 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.5830 YYY= 84.0447 ZZZ= 0.0000 XYY= -38.5481 XXY= 50.8641 XXZ= 0.0000 XZZ= 0.8161 YZZ= -2.2056 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2387.9218 YYYY= -2745.8261 ZZZZ= -89.0534 XXXY= 141.6252 XXXZ= 0.0000 YYYX= -52.3224 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -910.0256 XXZZ= -346.2700 YYZZ= -477.2320 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 52.2569 N-N= 1.071647107173D+03 E-N=-4.178279031871D+03 KE= 8.662979405601D+02 Symmetry A' KE= 8.322937802622D+02 Symmetry A" KE= 3.400416029794D+01 1\1\GINC-COMPUTE-0-13\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,m-dini tromethyl benzoate\\0,1\C\O,1,1.43218684\C,2,1.332500008,1,114.9585019 \C,3,1.496338916,2,112.2685217,1,180.,0\C,4,1.389624324,3,117.6509483, 2,180.,0\C,5,1.381215199,4,118.5740978,3,180.,0\C,6,1.382365844,5,122. 8112523,4,0.,0\C,7,1.381154924,6,116.7674793,5,0.,0\C,4,1.389525938,5, 120.5107317,6,0.,0\H,9,1.080607529,4,121.4444703,5,180.,0\N,8,1.477883 153,9,118.7233151,4,180.,0\O,11,1.210241248,8,117.2054563,9,180.,0\O,1 1,1.210853494,8,117.1260056,9,0.,0\H,7,1.080592095,6,121.6078012,5,180 .,0\N,6,1.478139864,7,118.2955204,8,180.,0\O,15,1.210566481,6,117.1032 047,7,0.,0\O,15,1.210007009,6,117.1648002,7,180.,0\H,5,1.081863572,6,1 20.9987103,7,180.,0\O,3,1.199680585,4,123.3175124,5,0.,0\H,1,1.0852831 56,2,105.6491296,3,180.,0\H,1,1.08868421,2,109.9670161,3,-60.24773164, 0\H,1,1.08868421,2,109.9670161,3,60.24773164,0\\Version=EM64L-G09RevD. 01\State=1-A'\HF=-869.0623491\RMSD=3.231e-09\Dipole=-0.6808828,0.,-1.6 903522\Quadrupole=-11.825452,6.7873021,5.03815,0.,5.9797305,0.\PG=CS [ SG(C8H4N2O6),X(H2)]\\@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 1 hours 7 minutes 52.5 seconds. File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 19:16:51 2017.