Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567434/Gau-22518.inp" -scrdir="/scratch/webmo-5066/567434/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22519. 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. 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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,p-trinitro-bromobenzene NMR (C6H2O6N3Br) ----------------------------------------------- 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 N 4 B10 3 A9 2 D8 0 O 11 B11 4 A10 3 D9 0 O 11 B12 12 A11 4 D10 0 Br 3 B13 2 A12 1 D11 0 N 2 B14 1 A13 6 D12 0 O 15 B15 2 A14 1 D13 0 O 15 B16 2 A15 1 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.37972 B2 1.39397 B3 1.39397 B4 1.37972 B5 1.37787 B6 1.47737 B7 1.20725 B8 1.20725 B9 1.08007 B10 1.48009 B11 1.20447 B12 1.20761 B13 1.86736 B14 1.48009 B15 1.20761 B16 1.20447 B17 1.08007 A1 122.87885 A2 116.1157 A3 122.87817 A4 118.01994 A5 118.96253 A6 116.91758 A7 116.91762 A8 120.76271 A9 121.63984 A10 117.21855 A11 126.64956 A12 121.8003 A13 115.48193 A14 116.09064 A15 117.21807 A16 120.76288 D1 0.84927 D2 -0.84961 D3 -1.05912 D4 -179.58698 D5 -179.60206 D6 0.42049 D7 -178.33752 D8 179.14671 D9 -46.72408 D10 177.57015 D11 -173.15933 D12 178.93722 D13 44.54903 D14 -133.27488 D15 178.33726 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 1.379721 3 6 0 1.170683 0.000000 2.136457 4 6 0 2.365406 0.018552 1.418511 5 6 0 2.410628 0.018900 0.039528 6 6 0 1.216150 0.022483 -0.647292 7 7 0 1.240293 0.032249 -2.124429 8 8 0 2.325498 0.044524 -2.653227 9 8 0 0.172948 0.027623 -2.688521 10 1 0 3.356251 0.006667 -0.482200 11 7 0 3.679759 0.039428 2.098736 12 8 0 3.819310 0.821828 3.003789 13 8 0 4.518496 -0.708515 1.656674 14 35 0 1.141667 -0.189032 3.993999 15 7 0 -1.336104 0.000085 2.016493 16 8 0 -2.148109 -0.760697 1.547266 17 8 0 -1.517473 0.779936 2.916316 18 1 0 -0.927705 -0.026930 -0.552442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379721 0.000000 3 C 2.436175 1.393969 0.000000 4 C 2.758200 2.365797 1.393971 0.000000 5 C 2.411026 2.758188 2.436172 1.379725 0.000000 6 C 1.377866 2.363961 2.784211 2.363969 1.377865 7 N 2.460196 3.717316 4.261577 3.717323 2.460197 8 O 3.528391 4.655599 4.927135 4.072017 2.694222 9 O 2.694220 4.072011 4.927135 4.655607 3.528390 10 H 3.390720 3.838126 3.410882 2.143506 1.080070 11 N 4.236375 3.749555 2.509669 1.480090 2.418978 12 O 4.928009 4.230854 2.905665 2.296126 3.378746 13 O 4.864501 4.582085 3.455436 2.284982 2.754524 14 Br 4.158265 2.858948 1.867361 2.858980 4.158286 15 N 2.418971 1.480086 2.509656 3.749547 4.236360 16 O 2.754463 2.284974 3.455458 4.582099 4.864477 17 O 3.378746 2.296116 2.905626 4.230824 4.927988 18 H 1.080071 2.143505 3.410885 3.838138 3.390722 6 7 8 9 10 6 C 0.000000 7 N 1.477367 0.000000 8 O 2.292360 1.207249 0.000000 9 O 2.292360 1.207248 2.152906 0.000000 10 H 2.146517 2.678590 2.403589 3.873204 0.000000 11 N 3.689218 4.877107 4.941174 5.934282 2.601339 12 O 4.554754 5.794254 5.902330 6.806549 3.609852 13 O 4.092445 5.058862 4.894033 6.189217 2.537141 14 Br 4.646706 6.123223 6.755859 6.755845 4.997904 15 N 3.689208 4.877099 5.934273 4.941170 5.316174 16 O 4.092395 5.058792 6.189159 4.893941 5.916550 17 O 4.554748 5.794257 6.806546 5.902347 5.991748 18 H 2.146521 2.678593 3.873208 2.403591 4.284663 11 12 13 14 15 11 N 0.000000 12 O 1.204468 0.000000 13 O 1.207608 2.155349 0.000000 14 Br 3.175867 3.028552 4.139556 0.000000 15 N 5.016692 5.313032 5.908293 3.175791 0.000000 16 O 5.908331 6.343180 6.667707 4.139557 1.207607 17 O 5.313004 5.337664 6.343115 3.028419 1.204468 18 H 5.316190 5.991770 5.916575 4.997870 2.601335 16 17 18 16 O 0.000000 17 O 2.155354 0.000000 18 H 2.537040 3.609867 0.000000 Stoichiometry C6H2BrN3O6 Framework group C1[X(C6H2BrN3O6)] Deg. of freedom 48 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 -1.451764 -1.205512 0.032948 2 6 0 -0.072238 -1.182887 0.038126 3 6 0 0.665229 0.000012 0.031716 4 6 0 -0.072243 1.182910 0.038133 5 6 0 -1.451773 1.205514 0.032948 6 6 0 -2.118958 -0.000001 0.043392 7 7 0 -3.596319 -0.000007 0.047423 8 8 0 -4.142853 1.076444 0.049138 9 8 0 -4.142843 -1.076462 0.049114 10 1 0 -1.988858 2.142330 0.011286 11 7 0 0.586292 2.508364 0.051176 12 8 0 1.485895 2.668866 0.835840 13 8 0 0.133467 3.333850 -0.705025 14 35 0 2.523717 -0.000021 -0.150108 15 7 0 0.586313 -2.508328 0.051158 16 8 0 0.133397 -3.333857 -0.704940 17 8 0 1.485949 -2.668798 0.835789 18 1 0 -1.988838 -2.142334 0.011276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5525178 0.3439387 0.2193968 Standard basis: CC-pVTZ (5D, 7F) There are 604 symmetry adapted cartesian basis functions of A symmetry. There are 521 symmetry adapted basis functions of A symmetry. 521 basis functions, 1011 primitive gaussians, 604 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1488.7824842716 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 521 RedAO= T EigKep= 3.04D-05 NBF= 521 NBsUse= 521 1.00D-06 EigRej= -1.00D+00 NBFU= 521 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) = -3419.35291689 A.U. after 16 cycles NFock= 16 Conv=0.90D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 521 NBasis= 521 NAE= 71 NBE= 71 NFC= 0 NFV= 0 NROrb= 521 NOA= 71 NOB= 71 NVA= 450 NVB= 450 **** Warning!!: The largest alpha MO coefficient is 0.32475672D+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= 18 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: 2 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= 1.07D-12 3.33D-08 XBig12= 2.48D+01 1.31D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.07D-12 3.33D-08 XBig12= 4.74D-01 2.55D-01. 3 vectors produced by pass 2 Test12= 1.07D-12 3.33D-08 XBig12= 9.86D-03 2.90D-02. 3 vectors produced by pass 3 Test12= 1.07D-12 3.33D-08 XBig12= 2.85D-04 5.71D-03. 3 vectors produced by pass 4 Test12= 1.07D-12 3.33D-08 XBig12= 4.55D-06 5.18D-04. 3 vectors produced by pass 5 Test12= 1.07D-12 3.33D-08 XBig12= 7.19D-08 7.88D-05. 3 vectors produced by pass 6 Test12= 1.07D-12 3.33D-08 XBig12= 1.83D-09 1.21D-05. 3 vectors produced by pass 7 Test12= 1.07D-12 3.33D-08 XBig12= 3.08D-11 1.12D-06. 3 vectors produced by pass 8 Test12= 1.07D-12 3.33D-08 XBig12= 3.91D-13 1.41D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 = 45.4139 Anisotropy = 195.2826 XX= -8.2738 YX= -28.1715 ZX= -1.6107 XY= -14.7161 YY= -31.0089 ZY= -1.0701 XZ= -2.4551 YZ= -6.1222 ZZ= 175.5245 Eigenvalues: -43.9895 4.6290 175.6023 2 C Isotropic = 11.3632 Anisotropy = 130.1196 XX= -6.7089 YX= 38.4094 ZX= 0.9836 XY= 31.9014 YY= -54.7288 ZY= 4.6000 XZ= 28.2987 YZ= 2.9877 ZZ= 95.5273 Eigenvalues: -73.3638 9.3438 98.1096 3 C Isotropic = 33.2740 Anisotropy = 174.9353 XX= -28.4130 YX= 0.0010 ZX= 14.8272 XY= -0.0009 YY= -21.5626 ZY= -0.0007 XZ= -6.3862 YZ= -0.0038 ZZ= 149.7976 Eigenvalues: -28.5129 -21.5626 149.8975 4 C Isotropic = 11.3616 Anisotropy = 130.1210 XX= -6.7111 YX= -38.4097 ZX= 0.9827 XY= -31.8971 YY= -54.7307 ZY= -4.6028 XZ= 28.2988 YZ= -2.9895 ZZ= 95.5266 Eigenvalues: -73.3640 9.3399 98.1089 5 C Isotropic = 45.4139 Anisotropy = 195.2837 XX= -8.2740 YX= 28.1724 ZX= -1.6106 XY= 14.7161 YY= -31.0097 ZY= 1.0696 XZ= -2.4561 YZ= 6.1202 ZZ= 175.5253 Eigenvalues: -43.9906 4.6292 175.6030 6 C Isotropic = 21.8172 Anisotropy = 124.4577 XX= -64.6824 YX= -0.0003 ZX= 1.6481 XY= -0.0005 YY= 25.3541 ZY= 0.0002 XZ= 0.8284 YZ= 0.0010 ZZ= 104.7799 Eigenvalues: -64.6915 25.3541 104.7890 7 N Isotropic = -167.7186 Anisotropy = 337.2737 XX= -347.6967 YX= -0.0009 ZX= 1.4262 XY= -0.0009 YY= -212.5843 ZY= -0.0030 XZ= 1.4799 YZ= -0.0040 ZZ= 57.1253 Eigenvalues: -347.7020 -212.5843 57.1305 8 O Isotropic = -355.8319 Anisotropy = 833.5487 XX= -530.4168 YX= 156.8416 ZX= 1.7692 XY= -91.3385 YY= -736.8929 ZY= -0.0476 XZ= 9.2091 YZ= -7.1218 ZZ= 199.8141 Eigenvalues: -741.9839 -525.3790 199.8672 9 O Isotropic = -355.8317 Anisotropy = 833.5502 XX= -530.4163 YX= -156.8425 ZX= 1.7658 XY= 91.3375 YY= -736.8942 ZY= 0.0275 XZ= 9.2112 YZ= 7.0980 ZZ= 199.8155 Eigenvalues: -741.9852 -525.3782 199.8685 10 H Isotropic = 22.1000 Anisotropy = 6.4658 XX= 25.8540 YX= 2.3415 ZX= 0.3529 XY= 0.8750 YY= 21.6457 ZY= -0.4035 XZ= -0.6074 YZ= -0.7448 ZZ= 18.8003 Eigenvalues: 18.6837 21.2059 26.4105 11 N Isotropic = -178.4259 Anisotropy = 339.8217 XX= -125.0038 YX= -104.4001 ZX= -121.6136 XY= -108.6516 YY= -303.1342 ZY= 46.3852 XZ= -133.5659 YZ= 61.1319 ZZ= -107.1397 Eigenvalues: -353.0828 -230.3168 48.1219 12 O Isotropic = -418.6968 Anisotropy = 883.9214 XX= -393.6075 YX= -27.0973 ZX= -492.8699 XY= -241.4339 YY= -495.3957 ZY= 50.1237 XZ= -469.5400 YZ= 288.9204 ZZ= -367.0873 Eigenvalues: -863.2439 -563.4307 170.5841 13 O Isotropic = -403.6028 Anisotropy = 819.1157 XX= -321.3447 YX= -168.9750 ZX= -359.3325 XY= 16.6345 YY= -539.5392 ZY= 297.4720 XZ= -466.0054 YZ= 146.1187 ZZ= -349.9245 Eigenvalues: -801.9561 -551.3267 142.4743 14 Br Isotropic = 2031.7658 Anisotropy = 960.5782 XX= 2573.8427 YX= -0.0253 ZX= -297.9509 XY= -0.0220 YY= 1453.2616 ZY= -0.0025 XZ= -189.3858 YZ= 0.0094 ZZ= 2068.1930 Eigenvalues: 1453.2616 1969.8844 2672.1512 15 N Isotropic = -178.4247 Anisotropy = 339.8230 XX= -125.0173 YX= 104.3840 ZX= -121.6179 XY= 108.6401 YY= -303.1401 ZY= -46.3805 XZ= -133.5764 YZ= -61.1259 ZZ= -107.1166 Eigenvalues: -353.0797 -230.3183 48.1240 16 O Isotropic = -403.5932 Anisotropy = 819.1147 XX= -321.3914 YX= 168.9378 ZX= -359.3521 XY= -16.6847 YY= -539.5581 ZY= -297.4522 XZ= -466.0082 YZ= -146.1058 ZZ= -349.8300 Eigenvalues: -801.9449 -551.3179 142.4833 17 O Isotropic = -418.6900 Anisotropy = 883.9241 XX= -393.6738 YX= 27.0397 ZX= -492.8705 XY= 241.4045 YY= -495.4177 ZY= -50.1220 XZ= -469.5554 YZ= -288.9154 ZZ= -366.9786 Eigenvalues: -863.2345 -563.4283 170.5928 18 H Isotropic = 22.0999 Anisotropy = 6.4657 XX= 25.8538 YX= -2.3415 ZX= 0.3529 XY= -0.8750 YY= 21.6458 ZY= 0.4036 XZ= -0.6076 YZ= 0.7450 ZZ= 18.8001 Eigenvalues: 18.6834 21.2060 26.4104 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -485.43139 -63.41900 -57.23974 -57.23710 -57.23680 Alpha occ. eigenvalues -- -19.70390 -19.70390 -19.70230 -19.70230 -19.70121 Alpha occ. eigenvalues -- -19.70118 -15.04348 -15.04348 -15.04276 -10.69334 Alpha occ. eigenvalues -- -10.67554 -10.67552 -10.66666 -10.63852 -10.63850 Alpha occ. eigenvalues -- -9.08336 -6.90734 -6.89728 -6.89630 -2.94127 Alpha occ. eigenvalues -- -2.93778 -2.93683 -2.92757 -2.92756 -1.41876 Alpha occ. eigenvalues -- -1.41859 -1.41671 -1.23277 -1.23267 -1.23074 Alpha occ. eigenvalues -- -1.08738 -1.00124 -0.99037 -0.93344 -0.86858 Alpha occ. eigenvalues -- -0.85576 -0.83395 -0.73411 -0.72894 -0.70551 Alpha occ. eigenvalues -- -0.69178 -0.67818 -0.67323 -0.66589 -0.65526 Alpha occ. eigenvalues -- -0.65185 -0.63999 -0.63979 -0.61758 -0.60439 Alpha occ. eigenvalues -- -0.54619 -0.53669 -0.51579 -0.45452 -0.44810 Alpha occ. eigenvalues -- -0.44088 -0.43622 -0.43008 -0.42418 -0.42220 Alpha occ. eigenvalues -- -0.42187 -0.42117 -0.41904 -0.39086 -0.38273 Alpha occ. eigenvalues -- -0.36674 Alpha virt. eigenvalues -- -0.10504 -0.08998 -0.06332 -0.01818 -0.01728 Alpha virt. eigenvalues -- 0.00131 0.06815 0.09386 0.10420 0.12309 Alpha virt. eigenvalues -- 0.15096 0.15860 0.18686 0.19860 0.20011 Alpha virt. eigenvalues -- 0.20397 0.21197 0.24320 0.26509 0.27098 Alpha virt. eigenvalues -- 0.27662 0.28339 0.28514 0.28709 0.29423 Alpha virt. eigenvalues -- 0.30983 0.31655 0.32018 0.32542 0.33033 Alpha virt. eigenvalues -- 0.34657 0.35293 0.36638 0.37772 0.38120 Alpha virt. eigenvalues -- 0.38779 0.39407 0.40869 0.41537 0.42006 Alpha virt. eigenvalues -- 0.43735 0.44816 0.45796 0.48665 0.49188 Alpha virt. eigenvalues -- 0.50116 0.50915 0.51337 0.51951 0.53992 Alpha virt. eigenvalues -- 0.54596 0.54925 0.55591 0.56896 0.57445 Alpha virt. eigenvalues -- 0.57749 0.59921 0.61033 0.61347 0.61903 Alpha virt. eigenvalues -- 0.62381 0.63096 0.64617 0.66321 0.66595 Alpha virt. eigenvalues -- 0.66641 0.68192 0.69115 0.69371 0.69813 Alpha virt. eigenvalues -- 0.71036 0.73810 0.73946 0.74564 0.75637 Alpha virt. eigenvalues -- 0.76177 0.76214 0.77488 0.78676 0.79908 Alpha virt. eigenvalues -- 0.80200 0.80432 0.81679 0.82546 0.82887 Alpha virt. eigenvalues -- 0.83845 0.84076 0.84959 0.87994 0.88588 Alpha virt. eigenvalues -- 0.90632 0.91474 0.94621 0.95358 0.96174 Alpha virt. eigenvalues -- 0.97311 0.97825 1.00899 1.03120 1.03145 Alpha virt. eigenvalues -- 1.04729 1.07038 1.10110 1.10214 1.12354 Alpha virt. eigenvalues -- 1.13737 1.14920 1.18136 1.19075 1.22252 Alpha virt. eigenvalues -- 1.22737 1.25218 1.27469 1.27892 1.30167 Alpha virt. eigenvalues -- 1.30378 1.34784 1.35931 1.38132 1.38815 Alpha virt. eigenvalues -- 1.40699 1.40839 1.41544 1.43877 1.46327 Alpha virt. eigenvalues -- 1.46547 1.47899 1.48298 1.48801 1.50453 Alpha virt. eigenvalues -- 1.51363 1.52063 1.52887 1.53605 1.56044 Alpha virt. eigenvalues -- 1.56199 1.58210 1.58220 1.60289 1.60335 Alpha virt. eigenvalues -- 1.62290 1.62805 1.63013 1.64162 1.66246 Alpha virt. eigenvalues -- 1.67618 1.68998 1.70378 1.70527 1.71830 Alpha virt. eigenvalues -- 1.72508 1.74446 1.74661 1.76231 1.77555 Alpha virt. eigenvalues -- 1.79924 1.82700 1.82806 1.85206 1.87361 Alpha virt. eigenvalues -- 1.89148 1.89448 1.90601 1.90962 1.95067 Alpha virt. eigenvalues -- 1.96513 1.97400 1.97864 1.98625 2.04119 Alpha virt. eigenvalues -- 2.04728 2.06040 2.07669 2.11045 2.13678 Alpha virt. eigenvalues -- 2.14317 2.15931 2.16759 2.19254 2.20799 Alpha virt. eigenvalues -- 2.20818 2.22895 2.22987 2.24506 2.25110 Alpha virt. eigenvalues -- 2.26489 2.27104 2.28160 2.28514 2.31450 Alpha virt. eigenvalues -- 2.31470 2.34205 2.35224 2.36056 2.41226 Alpha virt. eigenvalues -- 2.41470 2.43255 2.44871 2.45539 2.47326 Alpha virt. eigenvalues -- 2.48455 2.49588 2.51239 2.51901 2.54778 Alpha virt. eigenvalues -- 2.59725 2.61204 2.62382 2.63788 2.67654 Alpha virt. eigenvalues -- 2.69743 2.72948 2.74688 2.76953 2.78121 Alpha virt. eigenvalues -- 2.78786 2.79338 2.81107 2.83381 2.85203 Alpha virt. eigenvalues -- 2.85849 2.88140 2.90180 2.92136 2.93160 Alpha virt. eigenvalues -- 2.93723 2.96717 2.97341 2.98599 2.99767 Alpha virt. eigenvalues -- 2.99946 3.02198 3.02922 3.05981 3.07088 Alpha virt. eigenvalues -- 3.08925 3.09622 3.09829 3.11630 3.13053 Alpha virt. eigenvalues -- 3.13461 3.14802 3.16712 3.17716 3.21311 Alpha virt. eigenvalues -- 3.25098 3.27004 3.29150 3.30046 3.31272 Alpha virt. eigenvalues -- 3.33513 3.34516 3.35690 3.37606 3.38212 Alpha virt. eigenvalues -- 3.40736 3.41993 3.42743 3.45881 3.47461 Alpha virt. eigenvalues -- 3.47961 3.54129 3.57040 3.59597 3.60522 Alpha virt. eigenvalues -- 3.62895 3.67154 3.68883 3.69823 3.69973 Alpha virt. eigenvalues -- 3.71911 3.72744 3.73180 3.75280 3.77519 Alpha virt. eigenvalues -- 3.78306 3.80586 3.81957 3.84256 3.85107 Alpha virt. eigenvalues -- 3.86746 3.90079 3.90717 3.91904 3.93598 Alpha virt. eigenvalues -- 3.94248 3.96026 3.97404 3.98539 3.99094 Alpha virt. eigenvalues -- 4.01452 4.04745 4.04963 4.07473 4.09440 Alpha virt. eigenvalues -- 4.09785 4.10948 4.11697 4.13157 4.13681 Alpha virt. eigenvalues -- 4.14366 4.15125 4.16524 4.18688 4.19204 Alpha virt. eigenvalues -- 4.20315 4.21509 4.23793 4.24209 4.24551 Alpha virt. eigenvalues -- 4.28065 4.31578 4.33042 4.36290 4.37755 Alpha virt. eigenvalues -- 4.41800 4.42918 4.44196 4.46949 4.48255 Alpha virt. eigenvalues -- 4.48434 4.52123 4.52714 4.53215 4.55791 Alpha virt. eigenvalues -- 4.58161 4.59859 4.61478 4.62930 4.65445 Alpha virt. eigenvalues -- 4.66892 4.69376 4.71987 4.72245 4.72849 Alpha virt. eigenvalues -- 4.73881 4.74697 4.75032 4.76692 4.80825 Alpha virt. eigenvalues -- 4.83209 4.87875 4.89536 4.91483 4.96022 Alpha virt. eigenvalues -- 4.97221 4.97570 5.01088 5.05669 5.05830 Alpha virt. eigenvalues -- 5.10681 5.11584 5.12492 5.12702 5.13111 Alpha virt. eigenvalues -- 5.13662 5.13864 5.14703 5.15224 5.16360 Alpha virt. eigenvalues -- 5.18082 5.18387 5.22418 5.23125 5.26019 Alpha virt. eigenvalues -- 5.28080 5.28387 5.31448 5.32362 5.34333 Alpha virt. eigenvalues -- 5.35672 5.36960 5.43337 5.48614 5.56086 Alpha virt. eigenvalues -- 5.58645 5.59480 5.60838 5.61160 5.61724 Alpha virt. eigenvalues -- 5.64936 5.71800 5.74986 5.80097 5.91053 Alpha virt. eigenvalues -- 5.92594 6.01680 6.02402 6.10907 6.21433 Alpha virt. eigenvalues -- 6.23881 6.24477 6.26538 6.28568 6.29129 Alpha virt. eigenvalues -- 6.30619 6.30749 6.32496 6.33460 6.34172 Alpha virt. eigenvalues -- 6.34412 6.34572 6.38196 6.38336 6.40998 Alpha virt. eigenvalues -- 6.46549 6.49703 6.50820 6.51455 6.57074 Alpha virt. eigenvalues -- 6.59262 6.61182 6.63499 6.64096 6.79406 Alpha virt. eigenvalues -- 6.79795 6.82576 6.83062 6.83425 6.85646 Alpha virt. eigenvalues -- 6.85960 6.87655 6.88101 6.99851 7.01929 Alpha virt. eigenvalues -- 7.04320 7.06371 7.06892 7.14455 7.16765 Alpha virt. eigenvalues -- 7.18280 7.18638 7.45095 7.45705 7.56319 Alpha virt. eigenvalues -- 7.61457 9.36164 9.43993 9.50509 11.88867 Alpha virt. eigenvalues -- 11.96022 12.40367 12.68430 12.90898 12.92918 Alpha virt. eigenvalues -- 13.89231 13.93828 13.97963 14.04476 15.30716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130786 0.354550 -0.071320 -0.032347 -0.069984 0.413650 2 C 0.354550 5.594009 0.330227 -0.147189 -0.032345 -0.141910 3 C -0.071320 0.330227 5.189273 0.330245 -0.071322 -0.048037 4 C -0.032347 -0.147189 0.330245 5.593965 0.354554 -0.141907 5 C -0.069984 -0.032345 -0.071322 0.354554 5.130776 0.413652 6 C 0.413650 -0.141910 -0.048037 -0.141907 0.413652 5.449521 7 N -0.051090 0.004670 -0.000120 0.004670 -0.051091 0.303090 8 O 0.005444 0.000131 0.000074 0.005423 0.039671 -0.136593 9 O 0.039671 0.005423 0.000074 0.000131 0.005444 -0.136592 10 H 0.006499 -0.001838 0.006890 -0.044926 0.402764 -0.023476 11 N 0.000086 0.004656 -0.036915 0.203218 -0.026056 0.007934 12 O 0.000192 0.002643 0.004406 -0.053076 -0.000199 -0.000812 13 O 0.000265 0.000094 0.007853 -0.091373 0.017143 0.002650 14 Br 0.005180 -0.087110 0.394324 -0.087102 0.005181 -0.000934 15 N -0.026056 0.203212 -0.036913 0.004656 0.000086 0.007934 16 O 0.017145 -0.091383 0.007852 0.000094 0.000265 0.002650 17 O -0.000201 -0.053075 0.004406 0.002643 0.000192 -0.000812 18 H 0.402763 -0.044925 0.006890 -0.001838 0.006499 -0.023475 7 8 9 10 11 12 1 C -0.051090 0.005444 0.039671 0.006499 0.000086 0.000192 2 C 0.004670 0.000131 0.005423 -0.001838 0.004656 0.002643 3 C -0.000120 0.000074 0.000074 0.006890 -0.036915 0.004406 4 C 0.004670 0.005423 0.000131 -0.044926 0.203218 -0.053076 5 C -0.051091 0.039671 0.005444 0.402764 -0.026056 -0.000199 6 C 0.303090 -0.136593 -0.136592 -0.023476 0.007934 -0.000812 7 N 5.458282 0.492994 0.492994 -0.008627 -0.000049 0.000001 8 O 0.492994 7.948448 -0.110110 0.015904 -0.000002 0.000000 9 O 0.492994 -0.110110 7.948447 0.000597 0.000001 0.000000 10 H -0.008627 0.015904 0.000597 0.441753 -0.004322 0.000315 11 N -0.000049 -0.000002 0.000001 -0.004322 5.615067 0.444349 12 O 0.000001 0.000000 0.000000 0.000315 0.444349 7.962559 13 O -0.000012 0.000002 0.000000 0.010431 0.457271 -0.110346 14 Br 0.000010 0.000000 0.000000 -0.000082 0.001054 -0.014715 15 N -0.000049 0.000001 -0.000002 0.000008 -0.000051 0.000003 16 O -0.000012 0.000000 0.000002 -0.000001 0.000001 0.000000 17 O 0.000001 0.000000 0.000000 -0.000001 0.000003 -0.000002 18 H -0.008627 0.000597 0.015904 -0.000084 0.000008 -0.000001 13 14 15 16 17 18 1 C 0.000265 0.005180 -0.026056 0.017145 -0.000201 0.402763 2 C 0.000094 -0.087110 0.203212 -0.091383 -0.053075 -0.044925 3 C 0.007853 0.394324 -0.036913 0.007852 0.004406 0.006890 4 C -0.091373 -0.087102 0.004656 0.000094 0.002643 -0.001838 5 C 0.017143 0.005181 0.000086 0.000265 0.000192 0.006499 6 C 0.002650 -0.000934 0.007934 0.002650 -0.000812 -0.023475 7 N -0.000012 0.000010 -0.000049 -0.000012 0.000001 -0.008627 8 O 0.000002 0.000000 0.000001 0.000000 0.000000 0.000597 9 O 0.000000 0.000000 -0.000002 0.000002 0.000000 0.015904 10 H 0.010431 -0.000082 0.000008 -0.000001 -0.000001 -0.000084 11 N 0.457271 0.001054 -0.000051 0.000001 0.000003 0.000008 12 O -0.110346 -0.014715 0.000003 0.000000 -0.000002 -0.000001 13 O 7.955078 0.000264 0.000001 0.000000 0.000000 -0.000001 14 Br 0.000264 34.716479 0.001053 0.000264 -0.014723 -0.000082 15 N 0.000001 0.001053 5.615062 0.457277 0.444343 -0.004323 16 O 0.000000 0.000264 0.457277 7.955079 -0.110343 0.010433 17 O 0.000000 -0.014723 0.444343 -0.110343 7.962570 0.000315 18 H -0.000001 -0.000082 -0.004323 0.010433 0.000315 0.441749 Mulliken charges: 1 1 C -0.125235 2 C 0.100160 3 C -0.017885 4 C 0.100160 5 C -0.125231 6 C 0.053467 7 N 0.362963 8 O -0.261983 9 O -0.261981 10 H 0.198196 11 N 0.333749 12 O -0.235316 13 O -0.249319 14 Br 0.080941 15 N 0.333758 16 O -0.249324 17 O -0.235317 18 H 0.198198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072962 2 C 0.100160 3 C -0.017885 4 C 0.100160 5 C 0.072965 6 C 0.053467 7 N 0.362963 8 O -0.261983 9 O -0.261981 11 N 0.333749 12 O -0.235316 13 O -0.249319 14 Br 0.080941 15 N 0.333758 16 O -0.249324 17 O -0.235317 Electronic spatial extent (au): = 4365.7272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4482 Y= -0.0001 Z= 0.0127 Tot= 0.4484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.2729 YY= -118.2294 ZZ= -101.3107 XY= -0.0005 XZ= -3.6330 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3352 YY= -7.2917 ZZ= 9.6269 XY= -0.0005 XZ= -3.6330 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.3169 YYY= -0.0004 ZZZ= -3.5018 XYY= 1.3099 XXY= -0.0005 XXZ= -9.0462 XZZ= 15.0561 YZZ= -0.0014 YYZ= 8.4585 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3145.8570 YYYY= -2227.1418 ZZZZ= -174.9044 XXXY= -0.0020 XXXZ= -13.1600 YYYX= -0.0064 YYYZ= 0.0024 ZZZX= -7.7252 ZZZY= -0.0001 XXYY= -844.5974 XXZZ= -482.6505 YYZZ= -375.0862 XXYZ= -0.0005 YYXZ= -25.7000 ZZXY= -0.0011 N-N= 1.488782484272D+03 E-N=-1.110738761684D+04 KE= 3.412085272695D+03 1\1\GINC-COMPUTE-0-11\SP\RM062X\CC-pVTZ\C6H2Br1N3O6\ZDANOVSKAIA\26-May -2016\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\5. o,o,p-trinitro-bro mobenzene NMR (C6H2O6N3Br)\\0,1\C\C,1,1.3797212\C,2,1.3939687,1,122.87 885\C,3,1.3939705,2,116.1157,1,0.8492689,0\C,4,1.3797249,3,122.87817,2 ,-0.8496145,0\C,1,1.3778656,2,118.01994,3,-1.0591236,0\N,6,1.4773665,1 ,118.96253,2,-179.58698,0\O,7,1.2072486,6,116.91758,1,-179.60206,0\O,7 ,1.2072476,6,116.91762,1,0.4204871,0\H,5,1.0800703,4,120.76271,3,-178. 33752,0\N,4,1.4800897,3,121.63984,2,179.14671,0\O,11,1.2044684,4,117.2 1855,3,-46.724082,0\O,11,1.2076082,12,126.64956,4,177.57015,0\Br,3,1.8 673611,2,121.8003,1,-173.15933,0\N,2,1.4800855,1,115.48193,6,178.93722 ,0\O,15,1.2076072,2,116.09064,1,44.549034,0\O,15,1.204468,2,117.21807, 1,-133.27488,0\H,1,1.0800711,2,120.76288,3,178.33726,0\\Version=EM64L- G09RevD.01\State=1-A\HF=-3419.3529169\RMSD=8.953e-09\Dipole=-0.0029488 ,0.0043138,0.1763232\Quadrupole=-5.4201322,7.1774645,-1.7573323,-0.054 8855,-0.0395557,-2.6675947\PG=C01 [X(C6H2Br1N3O6)]\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 2 hours 10 minutes 38.5 seconds. File lengths (MBytes): RWF= 160 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 00:00:15 2016.