Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567428/Gau-19619.inp" -scrdir="/scratch/webmo-5066/567428/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19620. 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 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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; -------------------------------------------- 5. o,p-dinitro bromobenzene NMR (C6H3O4N2Br) -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 Br 3 B11 2 A10 1 D9 0 N 2 B12 1 A11 6 D10 0 O 13 B13 2 A12 1 D11 0 O 13 B14 2 A13 1 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.38186 B2 1.39133 B3 1.39221 B4 1.38209 B5 1.37747 B6 1.47605 B7 1.20891 B8 1.20812 B9 1.07955 B10 1.07981 B11 1.87572 B12 1.47732 B13 1.20877 B14 1.20575 B15 1.0798 A1 121.63453 A2 118.57148 A3 120.76387 A4 118.02314 A5 118.57958 A6 117.06548 A7 117.24861 A8 121.50674 A9 118.96483 A10 123.691 A11 115.77749 A12 116.34559 A13 117.46156 A14 120.72072 D1 0.65836 D2 0.81536 D3 -1.75661 D4 -178.88587 D5 -179.32831 D6 0.71082 D7 179.35452 D8 -179.0036 D9 -176.53205 D10 178.01691 D11 38.93192 D12 -139.33997 D13 178.33031 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.381858 3 6 0 1.184596 0.000000 2.111610 4 6 0 2.392737 0.014049 1.419914 5 6 0 2.416048 0.044607 0.038360 6 6 0 1.215399 0.037274 -0.647173 7 7 0 1.229069 0.062909 -2.122939 8 8 0 2.310588 0.082833 -2.662747 9 8 0 0.160231 0.062901 -2.686087 10 1 0 3.345783 0.066142 -0.509864 11 1 0 3.315993 -0.002293 1.979664 12 35 0 1.253404 -0.094406 3.983693 13 7 0 -1.330304 0.005258 2.024312 14 8 0 -2.182477 -0.672067 1.498818 15 8 0 -1.475304 0.702945 2.996964 16 1 0 -0.927873 -0.027047 -0.551619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381858 0.000000 3 C 2.421191 1.391332 0.000000 4 C 2.782363 2.393080 1.392209 0.000000 5 C 2.416764 2.764826 2.411810 1.382088 0.000000 6 C 1.377467 2.365491 2.759207 2.378973 1.382595 7 N 2.453862 3.714588 4.235250 3.729386 2.465861 8 O 3.526457 4.658809 4.906038 4.084067 2.703436 9 O 2.691597 4.071585 4.906239 4.673940 3.537183 10 H 3.385055 3.844118 3.398122 2.152917 1.079547 11 H 3.861979 3.369449 2.135479 1.079810 2.140271 12 Br 4.177289 2.889547 1.875725 2.807633 4.115424 13 N 2.422307 1.477323 2.516420 3.771790 4.240365 14 O 2.731545 2.286605 3.487746 4.627047 4.877806 15 O 3.413567 2.297655 2.890164 4.233603 4.932480 16 H 1.079798 2.144763 3.399418 3.862004 3.396324 6 7 8 9 10 6 C 0.000000 7 N 1.476052 0.000000 8 O 2.294353 1.208914 0.000000 9 O 2.295911 1.208119 2.150576 0.000000 10 H 2.135000 2.661296 2.388894 3.857940 0.000000 11 H 3.363679 4.603353 4.750797 5.633145 2.490647 12 Br 4.632894 6.108707 6.732327 6.760603 4.959423 13 N 3.690319 4.873746 5.935540 4.940939 5.318979 14 O 4.080932 5.029509 6.170586 4.851999 5.928019 15 O 4.578507 5.825520 6.837385 5.948252 5.995517 16 H 2.146365 2.670120 3.867372 2.397502 4.274875 11 12 13 14 15 11 H 0.000000 12 Br 2.877306 0.000000 13 N 4.646517 3.244172 0.000000 14 O 5.559945 4.279437 1.208766 0.000000 15 O 4.948614 3.009194 1.205754 2.152950 0.000000 16 H 4.941498 5.033047 2.607377 2.488850 3.664015 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 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 1.238096 0.830468 0.002009 2 6 0 -0.135234 0.677831 0.016037 3 6 0 -0.729791 -0.580044 0.008395 4 6 0 0.091088 -1.704470 0.000071 5 6 0 1.467039 -1.575385 0.016304 6 6 0 2.015794 -0.306356 0.017267 7 7 0 3.484256 -0.157227 0.027743 8 8 0 4.140282 -1.172659 0.028444 9 8 0 3.926008 0.967204 0.035598 10 1 0 2.114702 -2.439061 0.020459 11 1 0 -0.363536 -2.683656 -0.022316 12 35 0 -2.583815 -0.854127 -0.067868 13 7 0 -0.920431 1.928881 0.044718 14 8 0 -0.499981 2.841622 -0.627026 15 8 0 -1.895060 1.957519 0.754028 16 1 0 1.683631 1.813843 -0.018846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1158509 0.3580463 0.2757495 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.7762925929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.11D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.86610053 A.U. after 16 cycles NFock= 16 Conv=0.99D-08 -V/T= 2.0020 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 445 NBasis= 445 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 445 NOA= 60 NOB= 60 NVA= 385 NVB= 385 **** Warning!!: The largest alpha MO coefficient is 0.35808291D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. 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= 16 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. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 7.70D-13 3.33D-08 XBig12= 1.98D+01 1.12D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.70D-13 3.33D-08 XBig12= 3.03D-01 2.00D-01. 3 vectors produced by pass 2 Test12= 7.70D-13 3.33D-08 XBig12= 5.56D-03 1.88D-02. 3 vectors produced by pass 3 Test12= 7.70D-13 3.33D-08 XBig12= 1.66D-04 3.71D-03. 3 vectors produced by pass 4 Test12= 7.70D-13 3.33D-08 XBig12= 3.21D-06 4.43D-04. 3 vectors produced by pass 5 Test12= 7.70D-13 3.33D-08 XBig12= 4.06D-08 5.35D-05. 3 vectors produced by pass 6 Test12= 7.70D-13 3.33D-08 XBig12= 9.33D-10 7.62D-06. 3 vectors produced by pass 7 Test12= 7.70D-13 3.33D-08 XBig12= 1.15D-11 6.58D-07. 3 vectors produced by pass 8 Test12= 7.70D-13 3.33D-08 XBig12= 1.56D-13 6.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 46.4758 Anisotropy = 194.7476 XX= -3.1537 YX= -21.8892 ZX= 1.7275 XY= -13.0366 YY= -33.6893 ZY= 1.0417 XZ= 0.9797 YZ= 3.9597 ZZ= 176.2704 Eigenvalues: -41.6545 4.7744 176.3075 2 C Isotropic = 14.6140 Anisotropy = 130.1669 XX= -13.2119 YX= 42.5120 ZX= 2.2409 XY= 37.3921 YY= -42.3566 ZY= -4.7686 XZ= -25.0487 YZ= -8.2481 ZZ= 99.4106 Eigenvalues: -70.3196 12.7697 101.3920 3 C Isotropic = 26.7085 Anisotropy = 172.5808 XX= -58.6114 YX= -27.5175 ZX= -6.8569 XY= 2.9728 YY= -2.9890 ZY= -5.3539 XZ= 2.5914 YZ= 2.2706 ZZ= 141.7258 Eigenvalues: -61.2273 -0.4096 141.7623 4 C Isotropic = 31.5010 Anisotropy = 180.6883 XX= 6.4020 YX= -32.8377 ZX= -1.9033 XY= -37.7846 YY= -63.7841 ZY= -3.7919 XZ= -0.2959 YZ= -4.1667 ZZ= 151.8850 Eigenvalues: -78.5474 21.0905 151.9599 5 C Isotropic = 42.0506 Anisotropy = 209.5044 XX= -17.7026 YX= 47.9799 ZX= -1.6849 XY= 20.6903 YY= -37.8483 ZY= -0.2622 XZ= -0.1961 YZ= -2.7514 ZZ= 181.7028 Eigenvalues: -63.5593 7.9909 181.7203 6 C Isotropic = 20.7507 Anisotropy = 124.0061 XX= -66.2884 YX= -7.5372 ZX= -1.5835 XY= -10.8416 YY= 25.1498 ZY= 0.0934 XZ= -2.1726 YZ= 1.4693 ZZ= 103.3906 Eigenvalues: -67.2215 26.0521 103.4214 7 N Isotropic = -172.0811 Anisotropy = 345.4340 XX= -346.0938 YX= -13.1352 ZX= -3.1187 XY= -11.4722 YY= -228.3263 ZY= -1.2970 XZ= -2.9830 YZ= -2.0106 ZZ= 58.1767 Eigenvalues: -347.3908 -227.0608 58.2082 8 O Isotropic = -351.6604 Anisotropy = 827.5249 XX= -535.8686 YX= 170.5850 ZX= -4.5303 XY= -71.8375 YY= -719.0635 ZY= -4.2588 XZ= -8.5971 YZ= -1.8994 ZZ= 199.9508 Eigenvalues: -731.5251 -523.4791 200.0228 9 O Isotropic = -353.9374 Anisotropy = 830.5964 XX= -524.1244 YX= -139.7111 ZX= -5.3782 XY= 108.4241 YY= -737.3615 ZY= -3.4154 XZ= -8.3387 YZ= -11.2078 ZZ= 199.6738 Eigenvalues: -738.5677 -523.0379 199.7936 10 H Isotropic = 22.5022 Anisotropy = 6.5622 XX= 26.1632 YX= 2.2641 ZX= -0.0359 XY= 1.2703 YY= 22.5014 ZY= -0.0250 XZ= 0.1468 YZ= -0.2248 ZZ= 18.8419 Eigenvalues: 18.8356 21.7940 26.8770 11 H Isotropic = 23.3798 Anisotropy = 10.9777 XX= 28.3435 YX= -4.5788 ZX= -0.0334 XY= -3.8598 YY= 23.1373 ZY= -0.1274 XZ= 0.1109 YZ= 0.1207 ZZ= 18.6586 Eigenvalues: 18.6584 20.7828 30.6982 12 Br Isotropic = 2014.5422 Anisotropy = 1076.9260 XX= 2683.0283 YX= 217.8941 ZX= 137.5817 XY= 171.3220 YY= 1565.3568 ZY= 29.1970 XZ= 106.8098 YZ= 19.4467 ZZ= 1795.2416 Eigenvalues: 1532.3892 1778.7446 2732.4929 13 N Isotropic = -179.8743 Anisotropy = 345.0435 XX= -169.0987 YX= 105.7850 ZX= 120.4500 XY= 110.4372 YY= -286.7984 ZY= 58.5873 XZ= 134.6858 YZ= 75.7747 ZZ= -83.7257 Eigenvalues: -351.3386 -238.4390 50.1547 14 O Isotropic = -392.2276 Anisotropy = 814.1051 XX= -388.0393 YX= 159.9755 ZX= 325.4928 XY= -43.3523 YY= -539.5307 ZY= 308.0358 XZ= 440.0500 YZ= 199.7419 ZZ= -249.1128 Eigenvalues: -784.2199 -542.9720 150.5091 15 O Isotropic = -408.0169 Anisotropy = 878.7178 XX= -483.5826 YX= -11.0300 ZX= 467.7443 XY= 213.0908 YY= -485.0106 ZY= 114.2539 XZ= 432.2857 YZ= 321.8469 ZZ= -255.4575 Eigenvalues: -843.5456 -558.3001 177.7949 16 H Isotropic = 22.0272 Anisotropy = 6.4796 XX= 26.0569 YX= -1.6874 ZX= -0.3310 XY= -0.5847 YY= 21.5738 ZY= -0.5004 XZ= 0.7570 YZ= -0.9926 ZZ= 18.4509 Eigenvalues: 18.2813 21.4533 26.3470 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.41507 -63.40284 -57.22346 -57.22098 -57.22072 Alpha occ. eigenvalues -- -19.68907 -19.68717 -19.68657 -19.68642 -15.02871 Alpha occ. eigenvalues -- -15.02746 -10.66547 -10.65472 -10.64538 -10.61748 Alpha occ. eigenvalues -- -10.61248 -10.60932 -9.06723 -6.89080 -6.88136 Alpha occ. eigenvalues -- -6.88051 -2.92472 -2.92143 -2.92060 -2.91191 Alpha occ. eigenvalues -- -2.91189 -1.40348 -1.40142 -1.21702 -1.21488 Alpha occ. eigenvalues -- -1.05870 -0.97882 -0.94954 -0.90281 -0.84268 Alpha occ. eigenvalues -- -0.81042 -0.75243 -0.70930 -0.68963 -0.66351 Alpha occ. eigenvalues -- -0.65810 -0.64274 -0.63750 -0.62782 -0.59781 Alpha occ. eigenvalues -- -0.58910 -0.56520 -0.52186 -0.49935 -0.48405 Alpha occ. eigenvalues -- -0.43361 -0.42241 -0.41980 -0.41670 -0.40908 Alpha occ. eigenvalues -- -0.40867 -0.40728 -0.37700 -0.37197 -0.34850 Alpha virt. eigenvalues -- -0.08554 -0.06670 -0.01709 0.00152 0.01561 Alpha virt. eigenvalues -- 0.06560 0.09355 0.11470 0.13694 0.14480 Alpha virt. eigenvalues -- 0.16513 0.18828 0.20979 0.21205 0.22429 Alpha virt. eigenvalues -- 0.25287 0.26452 0.27457 0.28630 0.29050 Alpha virt. eigenvalues -- 0.29444 0.29937 0.30396 0.31203 0.32353 Alpha virt. eigenvalues -- 0.32507 0.33920 0.34884 0.36097 0.37352 Alpha virt. eigenvalues -- 0.38084 0.38370 0.40367 0.41066 0.41321 Alpha virt. eigenvalues -- 0.42894 0.43043 0.44531 0.44692 0.46452 Alpha virt. eigenvalues -- 0.48158 0.49847 0.50372 0.51575 0.52553 Alpha virt. eigenvalues -- 0.54125 0.55075 0.56154 0.57536 0.58206 Alpha virt. eigenvalues -- 0.58901 0.59431 0.61234 0.62820 0.63550 Alpha virt. eigenvalues -- 0.64707 0.65604 0.66698 0.68083 0.69599 Alpha virt. eigenvalues -- 0.69844 0.70760 0.70999 0.72441 0.73551 Alpha virt. eigenvalues -- 0.74739 0.75391 0.77138 0.78193 0.79299 Alpha virt. eigenvalues -- 0.80564 0.81788 0.82288 0.83116 0.84500 Alpha virt. eigenvalues -- 0.85585 0.86902 0.87286 0.88166 0.89170 Alpha virt. eigenvalues -- 0.91141 0.93910 0.95467 0.97718 0.98313 Alpha virt. eigenvalues -- 0.99065 1.02252 1.03401 1.04593 1.07846 Alpha virt. eigenvalues -- 1.08536 1.09321 1.11181 1.13514 1.15401 Alpha virt. eigenvalues -- 1.17140 1.18648 1.20747 1.23466 1.25752 Alpha virt. eigenvalues -- 1.27748 1.29385 1.30708 1.31402 1.32913 Alpha virt. eigenvalues -- 1.36293 1.37135 1.40287 1.41962 1.43024 Alpha virt. eigenvalues -- 1.44608 1.46034 1.47108 1.48221 1.48843 Alpha virt. eigenvalues -- 1.49398 1.49901 1.52232 1.53273 1.53637 Alpha virt. eigenvalues -- 1.55053 1.57021 1.58529 1.60206 1.60901 Alpha virt. eigenvalues -- 1.62926 1.64778 1.66035 1.66659 1.66933 Alpha virt. eigenvalues -- 1.69648 1.71277 1.71791 1.74798 1.75944 Alpha virt. eigenvalues -- 1.78423 1.80518 1.81472 1.83127 1.84038 Alpha virt. eigenvalues -- 1.86155 1.87475 1.89148 1.90546 1.92656 Alpha virt. eigenvalues -- 1.95005 1.97852 1.98278 1.99271 2.02576 Alpha virt. eigenvalues -- 2.05782 2.07070 2.10903 2.13512 2.14941 Alpha virt. eigenvalues -- 2.15750 2.18381 2.19144 2.21137 2.21963 Alpha virt. eigenvalues -- 2.23588 2.24293 2.26078 2.27192 2.28106 Alpha virt. eigenvalues -- 2.29273 2.29846 2.33797 2.36597 2.37340 Alpha virt. eigenvalues -- 2.37960 2.40289 2.41295 2.42695 2.45750 Alpha virt. eigenvalues -- 2.48732 2.50177 2.51588 2.53590 2.56886 Alpha virt. eigenvalues -- 2.59282 2.63526 2.64100 2.66071 2.68593 Alpha virt. eigenvalues -- 2.69786 2.71127 2.74110 2.75520 2.76825 Alpha virt. eigenvalues -- 2.78571 2.79415 2.81626 2.84127 2.85463 Alpha virt. eigenvalues -- 2.87111 2.90736 2.92055 2.93434 2.94058 Alpha virt. eigenvalues -- 2.95136 2.96209 2.98568 2.99162 2.99616 Alpha virt. eigenvalues -- 3.01279 3.02353 3.04811 3.07052 3.07748 Alpha virt. eigenvalues -- 3.08312 3.09780 3.10941 3.12494 3.13556 Alpha virt. eigenvalues -- 3.15275 3.15584 3.18496 3.23054 3.26339 Alpha virt. eigenvalues -- 3.26814 3.29191 3.31886 3.32989 3.33843 Alpha virt. eigenvalues -- 3.35348 3.36514 3.38249 3.39971 3.43538 Alpha virt. eigenvalues -- 3.44143 3.44428 3.48661 3.54590 3.56837 Alpha virt. eigenvalues -- 3.59560 3.60179 3.62887 3.64325 3.67676 Alpha virt. eigenvalues -- 3.70180 3.70847 3.71295 3.72881 3.74502 Alpha virt. eigenvalues -- 3.75568 3.77683 3.78978 3.81322 3.83456 Alpha virt. eigenvalues -- 3.84464 3.85263 3.85977 3.92332 3.93752 Alpha virt. eigenvalues -- 3.94286 3.95762 3.96763 3.99150 4.01300 Alpha virt. eigenvalues -- 4.01855 4.02930 4.03159 4.07571 4.09288 Alpha virt. eigenvalues -- 4.11694 4.12563 4.14245 4.15545 4.16081 Alpha virt. eigenvalues -- 4.17703 4.19087 4.20057 4.21300 4.23310 Alpha virt. eigenvalues -- 4.23898 4.24651 4.26823 4.27256 4.29801 Alpha virt. eigenvalues -- 4.36137 4.38450 4.39033 4.45320 4.47523 Alpha virt. eigenvalues -- 4.47974 4.50640 4.50987 4.53977 4.56094 Alpha virt. eigenvalues -- 4.57910 4.59957 4.61254 4.63238 4.64815 Alpha virt. eigenvalues -- 4.68745 4.70020 4.70825 4.74989 4.75232 Alpha virt. eigenvalues -- 4.76768 4.77273 4.82122 4.87873 4.89497 Alpha virt. eigenvalues -- 4.90127 4.92451 4.92623 4.98057 5.00544 Alpha virt. eigenvalues -- 5.06338 5.09257 5.12191 5.13005 5.13822 Alpha virt. eigenvalues -- 5.14199 5.15249 5.16762 5.17900 5.19891 Alpha virt. eigenvalues -- 5.22145 5.25367 5.26738 5.29740 5.31080 Alpha virt. eigenvalues -- 5.33218 5.34023 5.39749 5.47484 5.51423 Alpha virt. eigenvalues -- 5.57652 5.61227 5.62421 5.62924 5.64290 Alpha virt. eigenvalues -- 5.73514 5.76398 5.84266 5.93009 5.97194 Alpha virt. eigenvalues -- 6.03133 6.16792 6.22924 6.25791 6.27832 Alpha virt. eigenvalues -- 6.31224 6.32873 6.34049 6.34957 6.36914 Alpha virt. eigenvalues -- 6.39116 6.40206 6.43687 6.47113 6.51507 Alpha virt. eigenvalues -- 6.52808 6.59797 6.62273 6.65653 6.80125 Alpha virt. eigenvalues -- 6.83795 6.84495 6.86613 6.87580 6.88779 Alpha virt. eigenvalues -- 7.02708 7.05731 7.09485 7.16165 7.18321 Alpha virt. eigenvalues -- 7.19619 7.46841 7.56719 7.85178 9.40177 Alpha virt. eigenvalues -- 9.49952 11.79323 12.27984 12.53747 12.81328 Alpha virt. eigenvalues -- 13.00983 13.87109 13.88886 14.00735 15.32850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095038 0.349667 -0.051842 -0.022021 -0.056242 0.406865 2 C 0.349667 5.549800 0.302070 -0.088250 -0.035102 -0.126927 3 C -0.051842 0.302070 5.144113 0.445405 -0.059970 -0.046102 4 C -0.022021 -0.088250 0.445405 5.064432 0.469721 -0.093800 5 C -0.056242 -0.035102 -0.059970 0.469721 4.958107 0.441063 6 C 0.406865 -0.126927 -0.046102 -0.093800 0.441063 5.379228 7 N -0.049813 0.005504 -0.000375 0.003259 -0.056680 0.313076 8 O 0.005163 0.000136 -0.000060 0.003864 0.038292 -0.138186 9 O 0.038079 0.004539 0.000074 0.000021 0.006207 -0.139621 10 H 0.005962 -0.001981 0.006772 -0.035147 0.417835 -0.041277 11 H -0.000969 0.009911 -0.059626 0.425149 -0.037056 0.006721 12 Br 0.004174 -0.082401 0.364088 -0.087725 0.007163 -0.001024 13 N -0.020854 0.202497 -0.033822 0.004584 -0.000156 0.007825 14 O 0.018297 -0.095690 0.006093 -0.000106 0.000112 0.002633 15 O 0.000099 -0.050344 -0.001613 0.002146 -0.000108 -0.000432 16 H 0.409284 -0.047637 0.006525 -0.001148 0.004774 -0.025580 7 8 9 10 11 12 1 C -0.049813 0.005163 0.038079 0.005962 -0.000969 0.004174 2 C 0.005504 0.000136 0.004539 -0.001981 0.009911 -0.082401 3 C -0.000375 -0.000060 0.000074 0.006772 -0.059626 0.364088 4 C 0.003259 0.003864 0.000021 -0.035147 0.425149 -0.087725 5 C -0.056680 0.038292 0.006207 0.417835 -0.037056 0.007163 6 C 0.313076 -0.138186 -0.139621 -0.041277 0.006721 -0.001024 7 N 5.445751 0.496478 0.500721 -0.007778 -0.000098 0.000012 8 O 0.496478 7.963349 -0.113146 0.016578 -0.000007 0.000000 9 O 0.500721 -0.113146 7.953416 0.000619 0.000006 0.000000 10 H -0.007778 0.016578 0.000619 0.479411 -0.006761 -0.000165 11 H -0.000098 -0.000007 0.000006 -0.006761 0.508915 0.001296 12 Br 0.000012 0.000000 0.000000 -0.000165 0.001296 34.794397 13 N -0.000049 0.000001 -0.000007 0.000010 -0.000096 -0.001355 14 O -0.000012 0.000000 0.000003 -0.000001 0.000007 0.000283 15 O 0.000001 0.000000 0.000000 -0.000002 0.000066 -0.014110 16 H -0.008774 0.000634 0.016352 -0.000139 0.000024 -0.000095 13 14 15 16 1 C -0.020854 0.018297 0.000099 0.409284 2 C 0.202497 -0.095690 -0.050344 -0.047637 3 C -0.033822 0.006093 -0.001613 0.006525 4 C 0.004584 -0.000106 0.002146 -0.001148 5 C -0.000156 0.000112 -0.000108 0.004774 6 C 0.007825 0.002633 -0.000432 -0.025580 7 N -0.000049 -0.000012 0.000001 -0.008774 8 O 0.000001 0.000000 0.000000 0.000634 9 O -0.000007 0.000003 0.000000 0.016352 10 H 0.000010 -0.000001 -0.000002 -0.000139 11 H -0.000096 0.000007 0.000066 0.000024 12 Br -0.001355 0.000283 -0.014110 -0.000095 13 N 5.592953 0.463029 0.447404 -0.004888 14 O 0.463029 7.964248 -0.111072 0.012361 15 O 0.447404 -0.111072 7.976320 0.000339 16 H -0.004888 0.012361 0.000339 0.443267 Mulliken charges: 1 1 C -0.130885 2 C 0.104209 3 C -0.021729 4 C -0.090384 5 C -0.097961 6 C 0.055538 7 N 0.358777 8 O -0.273095 9 O -0.267262 10 H 0.166065 11 H 0.152519 12 Br 0.015465 13 N 0.342923 14 O -0.260186 15 O -0.248696 16 H 0.194703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063818 2 C 0.104209 3 C -0.021729 4 C 0.062135 5 C 0.068104 6 C 0.055538 7 N 0.358777 8 O -0.273095 9 O -0.267262 12 Br 0.015465 13 N 0.342923 14 O -0.260186 15 O -0.248696 Electronic spatial extent (au): = 3435.3522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3299 Y= -3.6677 Z= -0.0320 Tot= 3.9015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.4255 YY= -87.5370 ZZ= -85.4392 XY= 3.8110 XZ= 1.5984 YZ= 0.9086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6249 YY= 4.2636 ZZ= 6.3613 XY= 3.8110 XZ= 1.5984 YZ= 0.9086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -161.0217 YYY= -46.7222 ZZZ= -1.3100 XYY= -13.7348 XXY= -10.6276 XXZ= -5.7082 XZZ= -15.5956 YZZ= -2.6011 YYZ= 4.0616 XYZ= 2.8598 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3080.0913 YYYY= -1050.0940 ZZZZ= -116.1471 XXXY= 91.3786 XXXZ= 7.9055 YYYX= 67.1773 YYYZ= 17.0530 ZZZX= 3.4132 ZZZY= 1.1867 XXYY= -662.5173 XXZZ= -459.4619 YYZZ= -198.0605 XXYZ= -7.3375 YYXZ= 5.0180 ZZXY= 16.6703 N-N= 1.072776292593D+03 E-N=-9.795884257930D+03 KE= 3.208561257212D+03 1\1\GINC-COMPUTE-0-10\SP\RM062X\CC-pVTZ\C6H3Br1N2O4\ZDANOVSKAIA\25-May -2016\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\5. o,p-dinitro bromob enzene NMR (C6H3O4N2Br)\\0,1\C\C,1,1.3818575\C,2,1.3913324,1,121.63453 \C,3,1.3922088,2,118.57148,1,0.6583646,0\C,4,1.3820881,3,120.76387,2,0 .815357,0\C,1,1.3774672,2,118.02314,3,-1.7566134,0\N,6,1.4760521,1,118 .57958,2,-178.88587,0\O,7,1.2089139,6,117.06548,1,-179.32831,0\O,7,1.2 08119,6,117.24861,1,0.7108242,0\H,5,1.0795466,4,121.50674,3,179.35452, 0\H,4,1.0798099,3,118.96483,2,-179.0036,0\Br,3,1.8757245,2,123.691,1,- 176.53205,0\N,2,1.4773229,1,115.77749,6,178.01691,0\O,13,1.2087656,2,1 16.34559,1,38.931925,0\O,13,1.2057539,2,117.46156,1,-139.33997,0\H,1,1 .0797976,2,120.72072,3,178.33031,0\\Version=EM64L-G09RevD.01\State=1-A \HF=-3214.8661005\RMSD=9.901e-09\Dipole=1.3764969,-0.0020135,0.6792461 \Quadrupole=2.4277892,4.7386449,-7.1664342,-0.6100124,3.9879251,-1.084 3873\PG=C01 [X(C6H3Br1N2O4)]\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 1 hours 27 minutes 32.6 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 21:30:15 2016.