Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567427/Gau-17269.inp" -scrdir="/scratch/webmo-5066/567427/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17270. 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,o-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 H 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 Br 1 B15 2 A14 3 D13 0 Variables: B1 1.39156 B2 1.38268 B3 1.38306 B4 1.38306 B5 1.39155 B6 1.4779 B7 1.20515 B8 1.20922 B9 1.08046 B10 1.07962 B11 1.08047 B12 1.4779 B13 1.20516 B14 1.20922 B15 1.87175 A1 122.80797 A2 119.66156 A3 119.30885 A4 115.63649 A5 121.66397 A6 117.51732 A7 116.16772 A8 121.8006 A9 120.34574 A10 118.5343 A11 121.6637 A12 117.51659 A13 116.16791 A14 122.1794 D1 -3.2541 D2 1.56227 D3 1.63681 D4 -177.84571 D5 49.24214 D6 -133.03544 D7 -179.08649 D8 -178.43786 D9 177.37295 D10 -177.84559 D11 49.28841 D12 -132.99152 D13 -178.36126 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 1.391559 3 6 0 1.162128 0.000000 2.140729 4 6 0 2.387530 -0.068221 1.503078 5 6 0 2.430635 -0.102655 0.121120 6 6 0 1.254054 -0.035835 -0.602070 7 7 0 1.410913 0.006987 -2.070997 8 8 0 0.813135 0.865026 -2.670019 9 8 0 2.167694 -0.805222 -2.550385 10 1 0 3.364590 -0.170557 -0.417877 11 1 0 3.300913 -0.094321 2.078091 12 1 0 1.082152 0.043507 3.217351 13 7 0 -1.257853 -0.011363 2.167356 14 8 0 -2.090359 -0.829089 1.866264 15 8 0 -1.330438 0.781845 3.077167 16 35 0 -1.583570 0.045305 -0.996840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391559 0.000000 3 C 2.435829 1.382678 0.000000 4 C 2.822091 2.391107 1.383063 0.000000 5 C 2.435815 2.744547 2.387146 1.383059 0.000000 6 C 1.391554 2.355524 2.744573 2.391122 1.382683 7 N 2.505943 3.738986 4.219073 3.705867 2.420171 8 O 2.922064 4.231534 4.900343 4.556798 3.367962 9 O 3.442636 4.570143 4.864781 4.125780 2.774829 10 H 3.394728 3.824084 3.380294 2.157588 1.080463 11 H 3.901715 3.372869 2.141779 1.079624 2.141772 12 H 3.394745 2.122843 1.080465 2.157598 3.380298 13 N 2.505944 1.477898 2.420154 3.705849 4.219047 14 O 2.922316 2.298333 3.367699 4.556569 4.900268 15 O 3.442427 2.285306 2.775083 4.125974 4.864795 16 Br 1.871747 2.866042 4.169563 4.693838 4.169600 6 7 8 9 10 6 C 0.000000 7 N 1.477899 0.000000 8 O 2.298341 1.205154 0.000000 9 O 2.285307 1.209221 2.153804 0.000000 10 H 2.122838 2.565381 3.557316 2.526450 0.000000 11 H 3.372879 4.560404 5.445542 4.817920 2.497943 12 H 3.824111 5.298683 5.950495 5.930053 4.297700 13 N 3.738983 5.008621 5.334533 5.884018 5.298656 14 O 4.231669 5.334787 5.646075 6.135012 5.950415 15 O 4.570009 5.883791 6.134491 6.813593 5.930067 16 Br 2.866101 3.181542 3.035732 4.148359 4.986590 11 12 13 14 15 11 H 0.000000 12 H 2.497961 0.000000 13 N 4.560394 2.565370 0.000000 14 O 5.445233 3.556922 1.205155 0.000000 15 O 4.818218 2.526932 1.209217 2.153805 0.000000 16 Br 5.773462 4.986530 3.181421 3.036242 4.147783 16 16 Br 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 0.000030 0.066172 0.000014 2 6 0 -1.177688 0.807397 0.001744 3 6 0 -1.193018 2.189591 -0.031457 4 6 0 0.000184 2.888263 -0.000049 5 6 0 1.193301 2.189451 0.031386 6 6 0 1.177833 0.807252 -0.001747 7 7 0 2.503826 0.156481 -0.050984 8 8 0 2.678215 -0.689064 -0.891840 9 8 0 3.326016 0.561009 0.738051 10 1 0 2.147839 2.694106 0.071158 11 1 0 0.000252 3.967887 -0.000072 12 1 0 -2.147501 2.694351 -0.071258 13 7 0 -2.503756 0.156782 0.051011 14 8 0 -2.678504 -0.688100 0.892460 15 8 0 -3.325644 0.560802 -0.738592 16 35 0 -0.000160 -1.805575 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8639808 0.5751712 0.3668580 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 1125.8891296598 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= 2.96D-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) = -3214.85445613 A.U. after 17 cycles NFock= 17 Conv=0.75D-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 0.34967625D+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= 1.50D+01 9.61D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.70D-13 3.33D-08 XBig12= 2.76D-01 1.96D-01. 3 vectors produced by pass 2 Test12= 7.70D-13 3.33D-08 XBig12= 8.36D-03 3.11D-02. 3 vectors produced by pass 3 Test12= 7.70D-13 3.33D-08 XBig12= 2.48D-04 4.80D-03. 3 vectors produced by pass 4 Test12= 7.70D-13 3.33D-08 XBig12= 2.97D-06 4.41D-04. 3 vectors produced by pass 5 Test12= 7.70D-13 3.33D-08 XBig12= 5.38D-08 9.37D-05. 3 vectors produced by pass 6 Test12= 7.70D-13 3.33D-08 XBig12= 1.78D-09 1.08D-05. 3 vectors produced by pass 7 Test12= 7.70D-13 3.33D-08 XBig12= 4.28D-11 1.47D-06. 2 vectors produced by pass 8 Test12= 7.70D-13 3.33D-08 XBig12= 3.66D-13 9.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 26 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 42.9367 Anisotropy = 161.0863 XX= -3.1310 YX= 0.0013 ZX= 8.1633 XY= -0.0054 YY= -18.3860 ZY= -0.0002 XZ= -8.7324 YZ= 0.0013 ZZ= 150.3270 Eigenvalues: -18.3860 -3.1316 150.3275 2 C Isotropic = 11.7212 Anisotropy = 132.6517 XX= -57.6319 YX= -31.6408 ZX= 5.3824 XY= -42.5024 YY= -5.8280 ZY= 3.0464 XZ= 4.4300 YZ= -23.9105 ZZ= 98.6234 Eigenvalues: -76.9553 11.9631 100.1556 3 C Isotropic = 39.2408 Anisotropy = 200.2927 XX= -45.8547 YX= 40.9999 ZX= -4.2202 XY= 32.9527 YY= -9.0840 ZY= 4.4260 XZ= -2.9696 YZ= 2.6624 ZZ= 172.6611 Eigenvalues: -68.8645 13.8177 172.7693 4 C Isotropic = 40.8878 Anisotropy = 213.9014 XX= 15.2137 YX= -0.0039 ZX= -4.5291 XY= -0.0066 YY= -75.9888 ZY= 0.0058 XZ= -1.2799 YZ= 0.0088 ZZ= 183.4386 Eigenvalues: -75.9888 15.1635 183.4887 5 C Isotropic = 39.2410 Anisotropy = 200.2992 XX= -45.8608 YX= -40.9996 ZX= -4.2158 XY= -32.9412 YY= -9.0823 ZY= -4.4167 XZ= -2.9697 YZ= -2.6517 ZZ= 172.6659 Eigenvalues: -68.8629 13.8120 172.7737 6 C Isotropic = 11.7326 Anisotropy = 132.6549 XX= -57.6065 YX= 31.6444 ZX= 5.3783 XY= 42.5113 YY= -5.8318 ZY= -3.0473 XZ= 4.4413 YZ= 23.9158 ZZ= 98.6362 Eigenvalues: -76.9413 11.9698 100.1692 7 N Isotropic = -184.2744 Anisotropy = 351.0215 XX= -304.7110 YX= 109.4769 ZX= -43.1865 XY= 104.9719 YY= -111.9594 ZY= -130.3652 XZ= -59.2407 YZ= -142.4427 ZZ= -136.1528 Eigenvalues: -353.0404 -249.5227 49.7399 8 O Isotropic = -424.6345 Anisotropy = 894.9178 XX= -493.2079 YX= 247.3787 ZX= -34.3607 XY= 49.0983 YY= -333.5977 ZY= -498.3578 XZ= -282.0602 YZ= -479.4708 ZZ= -447.0978 Eigenvalues: -883.6587 -562.2221 171.9774 9 O Isotropic = -401.6322 Anisotropy = 818.1935 XX= -532.1732 YX= 5.1864 ZX= -291.0738 XY= 179.7817 YY= -264.5879 ZY= -354.9431 XZ= -131.4127 YZ= -464.3515 ZZ= -408.1354 Eigenvalues: -799.9550 -548.7717 143.8301 10 H Isotropic = 23.1835 Anisotropy = 6.4726 XX= 22.7583 YX= -1.9048 ZX= 0.5108 XY= -2.9286 YY= 26.2147 ZY= 0.2435 XZ= 1.2327 YZ= -0.5392 ZZ= 20.5777 Eigenvalues: 20.1676 21.8844 27.4986 11 H Isotropic = 23.5867 Anisotropy = 5.2909 XX= 27.0944 YX= -0.0002 ZX= 0.2798 XY= 0.0000 YY= 23.2456 ZY= 0.0000 XZ= 0.4441 YZ= -0.0001 ZZ= 20.4202 Eigenvalues: 20.4006 23.2456 27.1140 12 H Isotropic = 23.1845 Anisotropy = 6.4732 XX= 22.7581 YX= 1.9045 ZX= 0.5103 XY= 2.9296 YY= 26.2162 ZY= -0.2433 XZ= 1.2317 YZ= 0.5382 ZZ= 20.5791 Eigenvalues: 20.1691 21.8843 27.4999 13 N Isotropic = -184.2934 Anisotropy = 351.0521 XX= -304.7206 YX= -109.5279 ZX= -43.1657 XY= -105.0335 YY= -111.7486 ZY= 130.3438 XZ= -59.2084 YZ= 142.4072 ZZ= -136.4109 Eigenvalues: -353.0547 -249.5667 49.7413 14 O Isotropic = -424.6971 Anisotropy = 894.9446 XX= -493.1788 YX= -247.5173 ZX= -34.1488 XY= -49.4032 YY= -332.8804 ZY= 498.2953 XZ= -281.9965 YZ= 479.3779 ZZ= -448.0321 Eigenvalues: -883.7778 -562.2461 171.9326 15 O Isotropic = -401.6978 Anisotropy = 818.2548 XX= -532.1247 YX= -5.4923 ZX= -291.1363 XY= -179.9356 YY= -263.9999 ZY= 354.8650 XZ= -131.2545 YZ= 464.2915 ZZ= -408.9687 Eigenvalues: -800.0908 -548.8079 143.8055 16 Br Isotropic = 2114.2472 Anisotropy = 881.0305 XX= 1567.7130 YX= 0.1350 ZX= -7.2939 XY= 0.1718 YY= 2701.6008 ZY= -0.0392 XZ= 38.1038 YZ= -0.1382 ZZ= 2073.4277 Eigenvalues: 1567.2441 2073.8965 2701.6008 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 -- -485.41197 -63.39965 -57.22038 -57.21777 -57.21746 Alpha occ. eigenvalues -- -19.68836 -19.68836 -19.68638 -19.68638 -15.02685 Alpha occ. eigenvalues -- -15.02685 -10.66790 -10.65189 -10.65186 -10.61034 Alpha occ. eigenvalues -- -10.61030 -10.60253 -9.06403 -6.88796 -6.87804 Alpha occ. eigenvalues -- -6.87701 -2.92188 -2.91848 -2.91748 -2.90834 Alpha occ. eigenvalues -- -2.90832 -1.40228 -1.40213 -1.21585 -1.21578 Alpha occ. eigenvalues -- -1.05800 -0.96837 -0.95662 -0.89739 -0.83129 Alpha occ. eigenvalues -- -0.82768 -0.73666 -0.71492 -0.68314 -0.67151 Alpha occ. eigenvalues -- -0.64840 -0.64126 -0.63342 -0.62659 -0.61572 Alpha occ. eigenvalues -- -0.58192 -0.54146 -0.52393 -0.50586 -0.48280 Alpha occ. eigenvalues -- -0.43211 -0.42932 -0.41743 -0.41662 -0.40911 Alpha occ. eigenvalues -- -0.40737 -0.40419 -0.36710 -0.36542 -0.34391 Alpha virt. eigenvalues -- -0.06950 -0.06353 -0.01552 -0.00618 0.00262 Alpha virt. eigenvalues -- 0.05748 0.08867 0.11069 0.13358 0.13937 Alpha virt. eigenvalues -- 0.18078 0.18822 0.19858 0.22161 0.22517 Alpha virt. eigenvalues -- 0.24371 0.25893 0.26973 0.28565 0.28755 Alpha virt. eigenvalues -- 0.28910 0.31059 0.31250 0.31900 0.32870 Alpha virt. eigenvalues -- 0.33421 0.34108 0.34432 0.35991 0.37440 Alpha virt. eigenvalues -- 0.37965 0.38785 0.39849 0.40875 0.41296 Alpha virt. eigenvalues -- 0.43609 0.44003 0.44273 0.45942 0.46797 Alpha virt. eigenvalues -- 0.48367 0.49677 0.51008 0.52612 0.53326 Alpha virt. eigenvalues -- 0.53953 0.55201 0.56779 0.56906 0.58296 Alpha virt. eigenvalues -- 0.60250 0.60330 0.61827 0.62364 0.62768 Alpha virt. eigenvalues -- 0.62887 0.65818 0.66644 0.66835 0.67083 Alpha virt. eigenvalues -- 0.69307 0.70563 0.70653 0.70844 0.72668 Alpha virt. eigenvalues -- 0.75257 0.77202 0.77544 0.78309 0.79507 Alpha virt. eigenvalues -- 0.79751 0.80805 0.81565 0.81865 0.82834 Alpha virt. eigenvalues -- 0.84478 0.85323 0.86776 0.89179 0.90916 Alpha virt. eigenvalues -- 0.92041 0.92239 0.94994 0.95148 0.97531 Alpha virt. eigenvalues -- 0.99549 0.99898 1.02425 1.06031 1.07031 Alpha virt. eigenvalues -- 1.09720 1.10311 1.15682 1.16375 1.17756 Alpha virt. eigenvalues -- 1.18515 1.21215 1.22482 1.25083 1.25848 Alpha virt. eigenvalues -- 1.26433 1.28982 1.29739 1.34004 1.35927 Alpha virt. eigenvalues -- 1.37000 1.38286 1.40423 1.41526 1.41551 Alpha virt. eigenvalues -- 1.42965 1.43047 1.45759 1.46873 1.48547 Alpha virt. eigenvalues -- 1.48831 1.50089 1.51317 1.52000 1.53616 Alpha virt. eigenvalues -- 1.57444 1.57461 1.60743 1.60834 1.62543 Alpha virt. eigenvalues -- 1.62816 1.64154 1.64956 1.66406 1.68104 Alpha virt. eigenvalues -- 1.68703 1.70852 1.72526 1.73134 1.76298 Alpha virt. eigenvalues -- 1.78778 1.80637 1.81743 1.85505 1.85812 Alpha virt. eigenvalues -- 1.88769 1.90005 1.90156 1.92886 1.94757 Alpha virt. eigenvalues -- 1.97058 1.97968 1.99793 2.03409 2.03748 Alpha virt. eigenvalues -- 2.05101 2.06638 2.09353 2.13653 2.16191 Alpha virt. eigenvalues -- 2.16697 2.17021 2.18353 2.21092 2.21366 Alpha virt. eigenvalues -- 2.22226 2.24982 2.26868 2.27292 2.29000 Alpha virt. eigenvalues -- 2.29471 2.31384 2.35146 2.39507 2.40207 Alpha virt. eigenvalues -- 2.40620 2.40891 2.41187 2.44185 2.45727 Alpha virt. eigenvalues -- 2.50268 2.50270 2.51072 2.51887 2.53996 Alpha virt. eigenvalues -- 2.60580 2.61460 2.61645 2.64360 2.65099 Alpha virt. eigenvalues -- 2.68909 2.69239 2.74367 2.75663 2.76629 Alpha virt. eigenvalues -- 2.77761 2.81408 2.83031 2.85376 2.86763 Alpha virt. eigenvalues -- 2.88019 2.89431 2.94101 2.94177 2.94364 Alpha virt. eigenvalues -- 2.96755 2.97270 2.97968 2.98280 3.00709 Alpha virt. eigenvalues -- 3.01256 3.03494 3.05829 3.06280 3.08964 Alpha virt. eigenvalues -- 3.11225 3.12412 3.12521 3.13684 3.16125 Alpha virt. eigenvalues -- 3.17141 3.18316 3.20479 3.23314 3.23319 Alpha virt. eigenvalues -- 3.27881 3.29518 3.31257 3.31665 3.31700 Alpha virt. eigenvalues -- 3.32766 3.33612 3.36761 3.38489 3.39572 Alpha virt. eigenvalues -- 3.43829 3.47880 3.48106 3.53825 3.59634 Alpha virt. eigenvalues -- 3.60628 3.60833 3.62082 3.64397 3.67945 Alpha virt. eigenvalues -- 3.68657 3.71426 3.72443 3.72505 3.74965 Alpha virt. eigenvalues -- 3.75572 3.75981 3.80955 3.82374 3.82796 Alpha virt. eigenvalues -- 3.83737 3.84142 3.87595 3.89564 3.92691 Alpha virt. eigenvalues -- 3.93791 3.93991 3.97393 3.98561 3.99252 Alpha virt. eigenvalues -- 4.01260 4.03212 4.06656 4.07649 4.09336 Alpha virt. eigenvalues -- 4.10178 4.11312 4.13188 4.16429 4.16540 Alpha virt. eigenvalues -- 4.18135 4.18647 4.19501 4.21084 4.21666 Alpha virt. eigenvalues -- 4.24977 4.25064 4.26429 4.27877 4.30451 Alpha virt. eigenvalues -- 4.36797 4.37517 4.38181 4.42783 4.44898 Alpha virt. eigenvalues -- 4.46975 4.51483 4.53176 4.53622 4.54169 Alpha virt. eigenvalues -- 4.55628 4.56925 4.61289 4.61313 4.66838 Alpha virt. eigenvalues -- 4.66951 4.70070 4.70396 4.72474 4.74526 Alpha virt. eigenvalues -- 4.75076 4.77527 4.82950 4.83757 4.87061 Alpha virt. eigenvalues -- 4.88373 4.91412 4.95668 4.96287 5.03742 Alpha virt. eigenvalues -- 5.04045 5.12796 5.14094 5.14115 5.14254 Alpha virt. eigenvalues -- 5.14866 5.15470 5.16225 5.16840 5.19292 Alpha virt. eigenvalues -- 5.22514 5.23763 5.27151 5.28929 5.33594 Alpha virt. eigenvalues -- 5.33982 5.36151 5.38440 5.39825 5.48920 Alpha virt. eigenvalues -- 5.55957 5.59013 5.61255 5.62512 5.66792 Alpha virt. eigenvalues -- 5.72914 5.78926 5.85440 5.91965 6.01902 Alpha virt. eigenvalues -- 6.03632 6.13334 6.25667 6.26005 6.30567 Alpha virt. eigenvalues -- 6.30589 6.31926 6.32628 6.34716 6.35976 Alpha virt. eigenvalues -- 6.38396 6.38471 6.45842 6.50582 6.54731 Alpha virt. eigenvalues -- 6.58997 6.60046 6.62009 6.64692 6.80786 Alpha virt. eigenvalues -- 6.81405 6.84440 6.84559 6.88785 6.88877 Alpha virt. eigenvalues -- 7.01679 7.03750 7.08048 7.08289 7.18202 Alpha virt. eigenvalues -- 7.19509 7.45142 7.45216 7.71411 9.32403 Alpha virt. eigenvalues -- 9.45966 11.90954 12.14928 12.62747 12.68881 Alpha virt. eigenvalues -- 12.96342 13.07519 13.95826 14.01667 15.38099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154613 0.313469 -0.037127 -0.034237 -0.037106 0.313445 2 C 0.313469 5.458112 0.425922 -0.089061 -0.027282 -0.112412 3 C -0.037127 0.425922 4.966228 0.469742 -0.068022 -0.027263 4 C -0.034237 -0.089061 0.469742 4.991555 0.469758 -0.089084 5 C -0.037106 -0.027282 -0.068022 0.469758 4.966281 0.425824 6 C 0.313445 -0.112412 -0.027263 -0.089084 0.425824 5.458341 7 N -0.027688 0.004646 -0.000366 0.005478 -0.032566 0.207010 8 O -0.003434 0.002201 0.000040 -0.000514 0.000418 -0.047973 9 O 0.006589 0.000203 0.000014 0.001590 0.015946 -0.090043 10 H 0.007880 -0.001854 0.007099 -0.034496 0.427736 -0.059573 11 H -0.002112 0.008212 -0.048947 0.434936 -0.048946 0.008212 12 H 0.007879 -0.059567 0.427729 -0.034492 0.007098 -0.001853 13 N -0.027741 0.207095 -0.032592 0.005479 -0.000368 0.004645 14 O -0.003416 -0.047972 0.000413 -0.000515 0.000041 0.002200 15 O 0.006601 -0.090014 0.015932 0.001589 0.000014 0.000204 16 Br 0.394733 -0.089437 0.002840 0.000011 0.002835 -0.089428 7 8 9 10 11 12 1 C -0.027688 -0.003434 0.006589 0.007880 -0.002112 0.007879 2 C 0.004646 0.002201 0.000203 -0.001854 0.008212 -0.059567 3 C -0.000366 0.000040 0.000014 0.007099 -0.048947 0.427729 4 C 0.005478 -0.000514 0.001590 -0.034496 0.434936 -0.034492 5 C -0.032566 0.000418 0.015946 0.427736 -0.048946 0.007098 6 C 0.207010 -0.047973 -0.090043 -0.059573 0.008212 -0.001853 7 N 5.612868 0.446252 0.456961 -0.003883 -0.000130 0.000006 8 O 0.446252 7.970032 -0.112328 0.000171 0.000009 -0.000002 9 O 0.456961 -0.112328 7.971010 0.010362 0.000003 -0.000001 10 H -0.003883 0.000171 0.010362 0.503697 -0.007688 -0.000080 11 H -0.000130 0.000009 0.000003 -0.007688 0.535620 -0.007688 12 H 0.000006 -0.000002 -0.000001 -0.000080 -0.007688 0.503715 13 N -0.000046 -0.000003 0.000001 0.000006 -0.000130 -0.003881 14 O -0.000003 0.000000 0.000000 -0.000002 0.000009 0.000171 15 O 0.000001 0.000000 0.000000 -0.000001 0.000003 0.010346 16 Br 0.001226 -0.013959 0.000287 -0.000202 0.000037 -0.000202 13 14 15 16 1 C -0.027741 -0.003416 0.006601 0.394733 2 C 0.207095 -0.047972 -0.090014 -0.089437 3 C -0.032592 0.000413 0.015932 0.002840 4 C 0.005479 -0.000515 0.001589 0.000011 5 C -0.000368 0.000041 0.000014 0.002835 6 C 0.004645 0.002200 0.000204 -0.089428 7 N -0.000046 -0.000003 0.000001 0.001226 8 O -0.000003 0.000000 0.000000 -0.013959 9 O 0.000001 0.000000 0.000000 0.000287 10 H 0.000006 -0.000002 -0.000001 -0.000202 11 H -0.000130 0.000009 0.000003 0.000037 12 H -0.003881 0.000171 0.010346 -0.000202 13 N 5.612950 0.446236 0.456945 0.001235 14 O 0.446236 7.969998 -0.112336 -0.013940 15 O 0.456945 -0.112336 7.970988 0.000287 16 Br 0.001235 -0.013940 0.000287 34.753471 Mulliken charges: 1 1 C -0.032348 2 C 0.097737 3 C -0.101644 4 C -0.097739 5 C -0.101660 6 C 0.097747 7 N 0.330233 8 O -0.240910 9 O -0.260595 10 H 0.150828 11 H 0.128600 12 H 0.150822 13 N 0.330168 14 O -0.240884 15 O -0.260559 16 Br 0.050205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032348 2 C 0.097737 3 C 0.049178 4 C 0.030861 5 C 0.049168 6 C 0.097747 7 N 0.330233 8 O -0.240910 9 O -0.260595 13 N 0.330168 14 O -0.240884 15 O -0.260559 16 Br 0.050205 Electronic spatial extent (au): = 2754.7000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 4.0864 Z= -0.0002 Tot= 4.0864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.6505 YY= -70.0799 ZZ= -88.7489 XY= 0.0004 XZ= -1.3721 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1574 YY= 17.4132 ZZ= -1.2558 XY= 0.0004 XZ= -1.3721 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0126 YYY= -27.5586 ZZZ= -0.0005 XYY= -0.0096 XXY= -4.2619 XXZ= -0.0027 XZZ= 0.0082 YZZ= -23.5840 YYZ= 0.0003 XYZ= -10.4371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2171.7038 YYYY= -996.5837 ZZZZ= -174.2568 XXXY= -0.0095 XXXZ= -41.4301 YYYX= 0.0108 YYYZ= -0.0034 ZZZX= -0.1452 ZZZY= 0.0030 XXYY= -485.1992 XXZZ= -367.3006 YYZZ= -242.5566 XXYZ= -0.0025 YYXZ= 1.1312 ZZXY= 0.0012 N-N= 1.125889129660D+03 E-N=-9.902301012856D+03 KE= 3.208546563730D+03 1\1\GINC-COMPUTE-0-15\SP\RM062X\CC-pVTZ\C6H3Br1N2O4\ZDANOVSKAIA\25-May -2016\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\5. o,o-dinitro bromob enzene NMR [C6H3O4N2Br]\\0,1\C\C,1,1.3915593\C,2,1.3826777,1,122.80797 \C,3,1.3830627,2,119.66156,1,-3.2540968,0\C,4,1.383059,3,119.30885,2,1 .5622749,0\C,1,1.391554,2,115.63649,3,1.6368122,0\N,6,1.4778987,1,121. 66397,2,-177.84571,0\O,7,1.2051542,6,117.51732,1,49.242137,0\O,7,1.209 2207,6,116.16772,1,-133.03544,0\H,5,1.080463,4,121.8006,3,-179.08649,0 \H,4,1.079624,3,120.34574,2,-178.43786,0\H,3,1.080465,2,118.5343,1,177 .37295,0\N,2,1.4778983,1,121.6637,6,-177.84559,0\O,13,1.2051551,2,117. 51659,1,49.288408,0\O,13,1.2092167,2,116.16791,1,-132.99152,0\Br,1,1.8 71747,2,122.1794,3,-178.36126,0\\Version=EM64L-G09RevD.01\State=1-A\HF =-3214.8544561\RMSD=7.504e-09\Dipole=1.3601427,-0.0388326,0.8563035\Qu adrupole=5.89194,-0.9626938,-4.9292462,0.3570926,11.2204474,-1.1981874 \PG=C01 [X(C6H3Br1N2O4)]\\@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 1 hours 35 minutes 18.3 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 20:42:16 2016.