Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324293/Gau-23505.inp" -scrdir="/scratch/webmo-13362/324293/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23506. 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 26-Jan-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 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; ------------- 1-Bromobutane ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 Br 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.91 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 -60. D6 60. D7 120. D8 -120. D9 180. D10 -60. D11 60. 12 tetrahedral angles replaced. 12 tetrahedral angles replaced. 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 35 0 3.252691 0.000000 4.230000 6 1 0 0.938095 0.889981 3.956667 7 1 0 0.938095 -0.889981 3.956667 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.690000 10 1 0 -0.513831 0.889981 1.903333 11 1 0 -0.513831 -0.889981 1.903333 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 Br 5.336000 4.220912 2.825001 1.910000 0.000000 6 H 4.162607 2.740870 2.163046 1.090000 2.494821 7 H 4.162607 2.740870 2.163046 1.090000 2.494821 8 H 2.740870 2.163046 1.090000 2.163046 2.983264 9 H 2.740870 2.163046 1.090000 2.163046 2.983264 10 H 2.163046 1.090000 2.163046 2.740870 4.515765 11 H 2.163046 1.090000 2.163046 2.740870 4.515765 12 H 1.090000 2.163046 3.462461 4.669429 6.278545 13 H 1.090000 2.163046 2.740870 4.162607 5.421451 14 H 1.090000 2.163046 2.740870 4.162607 5.421451 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 H 2.514809 3.080996 3.059760 2.488748 0.000000 11 H 3.080996 2.514809 2.488748 3.059760 1.779963 12 H 4.828941 4.828941 3.737486 3.737486 2.488748 13 H 4.340783 4.691553 3.080996 2.514809 2.488748 14 H 4.691553 4.340783 2.514809 3.080996 3.059760 11 12 13 14 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 2.000696 -3.017353 0.000000 2 6 0 2.000696 -1.477353 0.000000 3 6 0 0.548770 -0.964020 0.000000 4 6 0 0.548770 0.575980 0.000000 5 35 0 -1.251995 1.212647 0.000000 6 1 0 1.062601 0.939314 0.889981 7 1 0 1.062601 0.939314 -0.889981 8 1 0 0.034939 -1.327353 -0.889981 9 1 0 0.034939 -1.327353 0.889981 10 1 0 2.514527 -1.114020 0.889981 11 1 0 2.514527 -1.114020 -0.889981 12 1 0 3.028358 -3.380686 0.000000 13 1 0 1.486865 -3.380686 0.889981 14 1 0 1.486865 -3.380686 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3752330 0.9426727 0.9086113 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 313.3362144200 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 108 RedAO= T EigKep= 1.06D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=26319120. 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2729.55862789 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 108 NOA= 34 NOB= 34 NVA= 74 NVB= 74 **** Warning!!: The largest alpha MO coefficient is 0.19681442D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=26268082. 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= 8.39D-14 3.33D-08 XBig12= 7.60D+00 6.92D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.39D-14 3.33D-08 XBig12= 7.47D-03 4.04D-02. 3 vectors produced by pass 2 Test12= 8.39D-14 3.33D-08 XBig12= 3.00D-05 4.03D-03. 3 vectors produced by pass 3 Test12= 8.39D-14 3.33D-08 XBig12= 7.16D-08 8.11D-05. 3 vectors produced by pass 4 Test12= 8.39D-14 3.33D-08 XBig12= 1.65D-10 5.20D-06. 1 vectors produced by pass 5 Test12= 8.39D-14 3.33D-08 XBig12= 3.33D-13 1.72D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 16 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 173.4246 Anisotropy = 23.4301 XX= 168.8396 YX= -1.1795 ZX= 0.0000 XY= -7.3173 YY= 188.1514 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 163.2829 Eigenvalues: 163.2829 167.9463 189.0447 2 C Isotropic = 164.1317 Anisotropy = 18.4585 XX= 170.5127 YX= -10.0513 ZX= 0.0000 XY= -3.6057 YY= 168.5672 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 153.3153 Eigenvalues: 153.3153 162.6425 176.4374 3 C Isotropic = 147.5950 Anisotropy = 49.1373 XX= 158.1407 YX= -18.4102 ZX= 0.0000 XY= -19.6289 YY= 164.0677 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 120.5766 Eigenvalues: 120.5766 141.8552 180.3532 4 C Isotropic = 151.2727 Anisotropy = 42.9485 XX= 168.7376 YX= -11.7751 ZX= 0.0000 XY= -17.8311 YY= 160.2827 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 124.7978 Eigenvalues: 124.7978 149.1153 179.9051 5 Br Isotropic = 2461.0872 Anisotropy = 846.1169 XX= 2927.6813 YX= -252.1789 ZX= 0.0000 XY= -252.2571 YY= 2372.6066 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 2082.9738 Eigenvalues: 2082.9738 2275.1228 3025.1652 6 H Isotropic = 29.3521 Anisotropy = 9.1151 XX= 32.8584 YX= -1.1232 ZX= 5.0507 XY= -1.0773 YY= 27.8100 ZY= 3.0109 XZ= 3.9551 YZ= 2.9325 ZZ= 27.3879 Eigenvalues: 22.8658 29.7617 35.4288 7 H Isotropic = 29.3521 Anisotropy = 9.1151 XX= 32.8584 YX= -1.1232 ZX= -5.0507 XY= -1.0773 YY= 27.8100 ZY= -3.0109 XZ= -3.9551 YZ= -2.9325 ZZ= 27.3879 Eigenvalues: 22.8658 29.7617 35.4288 8 H Isotropic = 30.4985 Anisotropy = 4.4841 XX= 30.2548 YX= -2.1140 ZX= 2.7656 XY= -1.7378 YY= 32.0522 ZY= 2.6279 XZ= 2.1498 YZ= 1.9746 ZZ= 29.1883 Eigenvalues: 25.7730 32.2346 33.4878 9 H Isotropic = 30.4985 Anisotropy = 4.4841 XX= 30.2548 YX= -2.1140 ZX= -2.7656 XY= -1.7378 YY= 32.0522 ZY= -2.6279 XZ= -2.1498 YZ= -1.9746 ZZ= 29.1883 Eigenvalues: 25.7730 32.2346 33.4878 10 H Isotropic = 31.0654 Anisotropy = 6.2590 XX= 31.5846 YX= -0.2545 ZX= 4.2946 XY= -0.4021 YY= 31.1887 ZY= 2.0290 XZ= 3.6092 YZ= 1.6290 ZZ= 30.4231 Eigenvalues: 26.4570 31.5012 35.2381 11 H Isotropic = 31.0654 Anisotropy = 6.2590 XX= 31.5846 YX= -0.2545 ZX= -4.2946 XY= -0.4021 YY= 31.1887 ZY= -2.0290 XZ= -3.6092 YZ= -1.6290 ZZ= 30.4231 Eigenvalues: 26.4570 31.5012 35.2381 12 H Isotropic = 31.1402 Anisotropy = 10.0582 XX= 34.1413 YX= -3.8420 ZX= 0.0000 XY= -5.0687 YY= 32.4871 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.7922 Eigenvalues: 26.7922 28.7827 37.8456 13 H Isotropic = 31.3611 Anisotropy = 7.6517 XX= 28.8934 YX= -0.0370 ZX= -2.1567 XY= 0.8514 YY= 33.0999 ZY= -3.8814 XZ= -1.9173 YZ= -3.0475 ZZ= 32.0899 Eigenvalues: 27.5363 30.0848 36.4622 14 H Isotropic = 31.3611 Anisotropy = 7.6517 XX= 28.8934 YX= -0.0370 ZX= 2.1567 XY= 0.8514 YY= 33.0999 ZY= 3.8814 XZ= 1.9173 YZ= 3.0475 ZZ= 32.0899 Eigenvalues: 27.5363 30.0848 36.4622 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.89167 -61.85445 -56.37518 -56.37145 -56.37140 Alpha occ. eigenvalues -- -10.23493 -10.19125 -10.18873 -10.17832 -8.56660 Alpha occ. eigenvalues -- -6.52038 -6.50777 -6.50773 -2.63616 -2.63252 Alpha occ. eigenvalues -- -2.63248 -2.62243 -2.62242 -0.82711 -0.77700 Alpha occ. eigenvalues -- -0.70258 -0.62136 -0.59094 -0.49274 -0.43950 Alpha occ. eigenvalues -- -0.43914 -0.41216 -0.38459 -0.37477 -0.34718 Alpha occ. eigenvalues -- -0.34424 -0.33227 -0.26825 -0.26442 Alpha virt. eigenvalues -- 0.02433 0.08572 0.11388 0.11868 0.13967 Alpha virt. eigenvalues -- 0.16955 0.17274 0.17373 0.18870 0.19547 Alpha virt. eigenvalues -- 0.21615 0.23200 0.23593 0.30055 0.44305 Alpha virt. eigenvalues -- 0.44628 0.45105 0.46404 0.48055 0.50545 Alpha virt. eigenvalues -- 0.51923 0.52377 0.54829 0.56082 0.59877 Alpha virt. eigenvalues -- 0.60118 0.63369 0.66144 0.74553 0.74954 Alpha virt. eigenvalues -- 0.78880 0.82090 0.82198 0.85632 0.88821 Alpha virt. eigenvalues -- 0.90632 0.90950 0.92864 0.93292 0.95124 Alpha virt. eigenvalues -- 0.96708 0.99529 1.10401 1.13412 1.37496 Alpha virt. eigenvalues -- 1.43338 1.45828 1.47832 1.58541 1.62743 Alpha virt. eigenvalues -- 1.73137 1.83470 1.86274 1.89237 1.95313 Alpha virt. eigenvalues -- 1.96051 2.00062 2.05477 2.13214 2.24272 Alpha virt. eigenvalues -- 2.24465 2.24889 2.36427 2.37555 2.38336 Alpha virt. eigenvalues -- 2.53684 2.63193 2.75572 4.10968 4.21799 Alpha virt. eigenvalues -- 4.34401 4.50208 8.62296 72.88211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055167 0.371455 -0.045700 0.004083 -0.000197 -0.000033 2 C 0.371455 4.998437 0.356454 -0.041019 0.005565 -0.002474 3 C -0.045700 0.356454 5.045721 0.355831 -0.058916 -0.037799 4 C 0.004083 -0.041019 0.355831 5.061208 0.256103 0.368671 5 Br -0.000197 0.005565 -0.058916 0.256103 35.015823 -0.040291 6 H -0.000033 -0.002474 -0.037799 0.368671 -0.040291 0.564444 7 H -0.000033 -0.002474 -0.037799 0.368671 -0.040291 -0.037351 8 H -0.003308 -0.037884 0.379281 -0.039556 0.001804 0.005503 9 H -0.003308 -0.037884 0.379281 -0.039556 0.001804 -0.005475 10 H -0.037003 0.378301 -0.039697 -0.003781 -0.000005 0.005098 11 H -0.037003 0.378301 -0.039697 -0.003781 -0.000005 -0.000489 12 H 0.373453 -0.030480 0.004494 -0.000160 0.000003 0.000004 13 H 0.380772 -0.036114 -0.005165 0.000060 -0.000005 0.000003 14 H 0.380772 -0.036114 -0.005165 0.000060 -0.000005 0.000006 7 8 9 10 11 12 1 C -0.000033 -0.003308 -0.003308 -0.037003 -0.037003 0.373453 2 C -0.002474 -0.037884 -0.037884 0.378301 0.378301 -0.030480 3 C -0.037799 0.379281 0.379281 -0.039697 -0.039697 0.004494 4 C 0.368671 -0.039556 -0.039556 -0.003781 -0.003781 -0.000160 5 Br -0.040291 0.001804 0.001804 -0.000005 -0.000005 0.000003 6 H -0.037351 0.005503 -0.005475 0.005098 -0.000489 0.000004 7 H 0.564444 -0.005475 0.005503 -0.000489 0.005098 0.000004 8 H -0.005475 0.575204 -0.034102 0.005512 -0.005096 0.000000 9 H 0.005503 -0.034102 0.575204 -0.005096 0.005512 0.000000 10 H -0.000489 0.005512 -0.005096 0.598410 -0.036620 -0.002681 11 H 0.005098 -0.005096 0.005512 -0.036620 0.598410 -0.002681 12 H 0.000004 0.000000 0.000000 -0.002681 -0.002681 0.570106 13 H 0.000006 -0.000410 0.005032 -0.004447 0.005238 -0.029108 14 H 0.000003 0.005032 -0.000410 0.005238 -0.004447 -0.029108 13 14 1 C 0.380772 0.380772 2 C -0.036114 -0.036114 3 C -0.005165 -0.005165 4 C 0.000060 0.000060 5 Br -0.000005 -0.000005 6 H 0.000003 0.000006 7 H 0.000006 0.000003 8 H -0.000410 0.005032 9 H 0.005032 -0.000410 10 H -0.004447 0.005238 11 H 0.005238 -0.004447 12 H -0.029108 -0.029108 13 H 0.567400 -0.030507 14 H -0.030507 0.567400 Mulliken charges: 1 1 C -0.439117 2 C -0.264069 3 C -0.251124 4 C -0.286834 5 Br -0.141387 6 H 0.180184 7 H 0.180184 8 H 0.153498 9 H 0.153498 10 H 0.137261 11 H 0.137261 12 H 0.146154 13 H 0.147245 14 H 0.147245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001528 2 C 0.010453 3 C 0.055872 4 C 0.073534 5 Br -0.141387 Electronic spatial extent (au): = 1208.6343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8667 Y= -0.9982 Z= 0.0000 Tot= 2.1168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8472 YY= -46.5387 ZZ= -44.5126 XY= 1.0828 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4523 YY= -1.2392 ZZ= 0.7869 XY= 1.0828 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.5855 YYY= 37.6747 ZZZ= 0.0000 XYY= -12.1534 XXY= 13.7753 XXZ= 0.0000 XZZ= -10.9172 YZZ= 11.4319 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -593.6791 YYYY= -811.6867 ZZZZ= -74.5786 XXXY= 266.4594 XXXZ= 0.0000 YYYX= 286.0855 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.9385 XXZZ= -114.0382 YYZZ= -141.1997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 94.9689 N-N= 3.133362144200D+02 E-N=-7.125165225789D+03 KE= 2.712404671873D+03 Symmetry A' KE= 2.327363827961D+03 Symmetry A" KE= 3.850408439125D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C4H9Br1\AVANAARTSEN\26-Jan-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\1-Bromobutane\\0,1\C\C,1 ,1.54\C,2,1.54,1,109.47122063\C,3,1.54,2,109.47122063,1,180.,0\Br,4,1. 91,3,109.47122063,2,180.,0\H,4,1.09,3,109.47122063,2,-60.,0\H,4,1.09,3 ,109.47122063,2,60.,0\H,3,1.09,2,109.47122063,1,-60.,0\H,3,1.09,2,109. 47122063,1,60.,0\H,2,1.09,1,109.47122063,3,120.,0\H,2,1.09,1,109.47122 063,3,-120.,0\H,1,1.09,2,109.47122063,3,180.,0\H,1,1.09,2,109.47122063 ,3,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=EM64L-G09RevD.01\St ate=1-A'\HF=-2729.5586279\RMSD=1.629e-09\Dipole=-0.734404,0.,-0.392725 3\Quadrupole=0.3363085,0.5850337,-0.9213422,0.,-0.8050217,0.\PG=CS [SG (C4H1Br1),X(H8)]\\@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 22.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:22:44 2019.