Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152945/Gau-1976.inp" -scrdir="/scratch/webmo-13362/152945/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1977. 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 5-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------- C5H9OBr ax C1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 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 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 Br 2 B12 1 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52541 B2 1.36934 B3 1.44107 B4 1.52694 B5 1.5337 B6 1.09576 B7 1.09647 B8 1.09819 B9 1.097 B10 1.09772 B11 1.09241 B12 2.07119 B13 1.08827 B14 1.10055 B15 1.09337 A1 114.63173 A2 115.55199 A3 111.99969 A4 111.57902 A5 110.12267 A6 109.01986 A7 109.86637 A8 111.09997 A9 107.88817 A10 104.70129 A11 107.85854 A12 113.68585 A13 106.1664 A14 109.67503 D1 52.23692 D2 -54.51917 D3 -49.97563 D4 172.11397 D5 -70.38039 D6 67.57184 D7 -173.95177 D8 68.03749 D9 -176.2376 D10 73.92972 D11 -174.23175 D12 69.39717 D13 -174.5661 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 1.525413 3 8 0 1.244735 0.000000 2.096131 4 6 0 2.141591 1.027812 1.631451 5 6 0 2.293982 1.009969 0.112244 6 6 0 0.917209 1.092143 -0.564069 7 1 0 1.009700 0.982773 -1.650426 8 1 0 0.465515 2.072587 -0.371819 9 1 0 2.802097 0.083547 -0.187050 10 1 0 2.935121 1.845627 -0.194410 11 1 0 1.754812 1.994833 1.978227 12 1 0 3.085587 0.823552 2.141861 13 35 0 -1.099689 1.636179 2.160581 14 1 0 -0.560978 -0.823717 1.962595 15 1 0 0.371957 -0.989427 -0.306424 16 1 0 -1.024913 0.097495 -0.368122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525413 0.000000 3 O 2.437854 1.369337 0.000000 4 C 2.881743 2.377825 1.441067 0.000000 5 C 2.508982 2.877401 2.461050 1.526935 0.000000 6 C 1.533695 2.529818 2.894255 2.514669 1.536117 7 H 2.170079 3.474376 3.880435 3.471876 2.181084 8 H 2.156518 2.848124 3.315657 2.813162 2.169508 9 H 2.809576 3.285005 2.765008 2.152870 1.098187 10 H 3.472617 3.870280 3.392687 2.152273 1.097005 11 H 3.312417 2.695138 2.062387 1.097717 2.177741 12 H 3.845342 3.252552 2.017192 1.092414 2.186489 13 Br 2.924809 2.071192 2.859643 3.340057 4.013082 14 H 2.201133 1.088271 1.989206 3.292673 3.864842 15 H 1.100551 2.114934 2.740982 3.310017 2.804826 16 H 1.093374 2.155326 3.351620 3.858825 3.475403 6 7 8 9 10 6 C 0.000000 7 H 1.095759 0.000000 8 H 1.096475 1.765975 0.000000 9 H 2.170763 2.482492 3.074091 0.000000 10 H 2.185488 2.563542 2.486351 1.767109 0.000000 11 H 2.824836 3.840128 2.681614 3.072172 2.477043 12 H 3.477939 4.326211 3.839721 2.460041 2.554494 13 Br 3.433302 4.404570 3.008881 4.811026 4.676488 14 H 3.498512 4.334092 3.858983 4.093211 4.899059 15 H 2.167167 2.470349 3.064140 2.659155 3.823596 16 H 2.190789 2.562746 2.474344 3.831317 4.332207 11 12 13 14 15 11 H 0.000000 12 H 1.780347 0.000000 13 Br 2.882718 4.263478 0.000000 14 H 3.647925 4.005380 2.525965 0.000000 15 H 4.004713 4.079802 3.891743 2.458917 0.000000 16 H 4.102697 4.870666 2.960993 2.548747 1.771003 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] 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 -0.804855 1.283205 0.769960 2 6 0 -0.015131 0.004298 1.029994 3 8 0 -0.740389 -1.150188 0.902528 4 6 0 -1.465663 -1.295265 -0.334244 5 6 0 -2.381493 -0.103497 -0.603453 6 6 0 -1.582579 1.207423 -0.549746 7 1 0 -2.247527 2.073059 -0.645691 8 1 0 -0.873452 1.246145 -1.385148 9 1 0 -3.179126 -0.085616 0.151184 10 1 0 -2.862137 -0.233289 -1.580978 11 1 0 -0.733043 -1.420731 -1.142024 12 1 0 -2.025358 -2.226403 -0.219826 13 35 0 1.614654 -0.006774 -0.248096 14 1 0 0.470267 -0.019432 2.003729 15 1 0 -1.509896 1.383927 1.608998 16 1 0 -0.131187 2.143938 0.797829 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1890733 1.1658894 1.0710123 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 532.6830654845 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. NBasis= 138 RedAO= T EigKep= 7.42D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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. Keep R1 ints in memory in canonical form, NReq=47419566. 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(RB3LYP) = -2842.88634069 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0065 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.87794 -61.84017 -56.36021 -56.35694 -56.35685 Alpha occ. eigenvalues -- -19.18008 -10.29380 -10.24190 -10.20141 -10.19595 Alpha occ. eigenvalues -- -10.19455 -8.55096 -6.50338 -6.49270 -6.49240 Alpha occ. eigenvalues -- -2.61921 -2.61633 -2.61608 -2.60758 -2.60758 Alpha occ. eigenvalues -- -1.06895 -0.81396 -0.79183 -0.72789 -0.65963 Alpha occ. eigenvalues -- -0.64369 -0.55688 -0.51935 -0.48341 -0.46723 Alpha occ. eigenvalues -- -0.44841 -0.43472 -0.41225 -0.39496 -0.35922 Alpha occ. eigenvalues -- -0.34971 -0.33976 -0.31342 -0.27414 -0.26389 Alpha occ. eigenvalues -- -0.25967 Alpha virt. eigenvalues -- -0.00203 0.07990 0.11185 0.11987 0.12888 Alpha virt. eigenvalues -- 0.13904 0.15689 0.15937 0.16653 0.17196 Alpha virt. eigenvalues -- 0.18055 0.21315 0.22816 0.23947 0.24770 Alpha virt. eigenvalues -- 0.27129 0.32625 0.43169 0.46601 0.47574 Alpha virt. eigenvalues -- 0.47944 0.48683 0.51334 0.52679 0.52873 Alpha virt. eigenvalues -- 0.53837 0.54788 0.55954 0.56906 0.62891 Alpha virt. eigenvalues -- 0.63583 0.65358 0.67038 0.69212 0.73450 Alpha virt. eigenvalues -- 0.75683 0.78899 0.82533 0.84644 0.84973 Alpha virt. eigenvalues -- 0.85634 0.87945 0.89662 0.91921 0.94244 Alpha virt. eigenvalues -- 0.95059 0.95961 0.96632 1.05101 1.07348 Alpha virt. eigenvalues -- 1.10883 1.16940 1.29274 1.32676 1.39011 Alpha virt. eigenvalues -- 1.41017 1.44741 1.50378 1.56323 1.58225 Alpha virt. eigenvalues -- 1.62577 1.70114 1.71550 1.75997 1.79280 Alpha virt. eigenvalues -- 1.86709 1.90677 1.92957 1.94019 1.96692 Alpha virt. eigenvalues -- 2.00140 2.04614 2.10280 2.16081 2.17527 Alpha virt. eigenvalues -- 2.21283 2.26670 2.34705 2.36889 2.37752 Alpha virt. eigenvalues -- 2.38672 2.41825 2.49702 2.60782 2.66550 Alpha virt. eigenvalues -- 2.67572 2.73429 2.81407 2.93091 3.95710 Alpha virt. eigenvalues -- 4.15964 4.21457 4.39642 4.51656 4.53901 Alpha virt. eigenvalues -- 8.67589 73.55307 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O 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Eigenvalues -- -10.19455 -8.55096 -6.50338 -6.49270 -6.49240 1 1 C 1S -0.01547 0.00023 0.00020 0.00001 -0.00004 2 2S -0.00097 0.00187 0.00102 -0.00001 -0.00019 3 2PX -0.00003 -0.00056 0.00000 -0.00006 -0.00008 4 2PY 0.00003 -0.00002 0.00005 0.00006 0.00003 5 2PZ 0.00006 -0.00054 -0.00028 -0.00002 0.00016 6 3S 0.00480 -0.00607 -0.00576 -0.00013 -0.00002 7 3PX -0.00134 -0.00362 -0.00192 0.00002 0.00107 8 3PY 0.00011 0.00754 0.00230 -0.00056 -0.00024 9 3PZ -0.00210 0.00242 0.00192 -0.00012 -0.00087 10 4XX -0.00004 -0.00032 0.00016 0.00004 0.00000 11 4YY -0.00003 -0.00047 0.00011 0.00003 -0.00002 12 4ZZ -0.00019 0.00019 0.00032 0.00001 -0.00010 13 4XY 0.00003 0.00065 0.00017 0.00001 -0.00005 14 4XZ -0.00016 0.00035 0.00006 0.00001 -0.00004 15 4YZ 0.00001 -0.00007 -0.00010 0.00000 0.00003 16 2 C 1S -0.00001 -0.00041 -0.00031 0.00001 0.00002 17 2S -0.00031 -0.00358 -0.00197 0.00003 0.00006 18 2PX 0.00002 0.00189 -0.00027 -0.00003 0.00003 19 2PY -0.00015 -0.00070 -0.00024 -0.00008 -0.00006 20 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0.00035 101 12 H 1S 0.00000 -0.00036 -0.00011 -0.00013 0.00004 102 2S 0.00048 -0.00170 -0.00087 -0.00037 0.00031 103 13 Br 1S 0.00000 0.16785 0.00070 0.00000 -0.00001 104 2S -0.00001 -0.93979 -0.00456 -0.00012 0.00017 105 3S 0.00004 0.86461 0.00561 0.00029 -0.00041 106 4S -0.00001 1.24521 0.00500 0.00004 -0.00006 107 5S 0.00021 0.30071 -0.00113 -0.00054 0.00084 108 6S -0.00045 0.24336 0.00960 0.00193 -0.00285 109 7PX 0.00001 0.00173 -0.34529 -0.17951 0.18657 110 7PY 0.00000 -0.00004 0.00423 -0.31497 -0.29520 111 7PZ 0.00000 -0.00112 0.25882 -0.23438 0.25379 112 8PX -0.00002 -0.00444 0.84730 0.44057 -0.45790 113 8PY 0.00000 0.00010 -0.01038 0.77305 0.72454 114 8PZ 0.00001 0.00280 -0.63512 0.57525 -0.62291 115 9PX 0.00008 0.00402 0.02307 0.01131 -0.01182 116 9PY 0.00002 -0.00024 -0.00036 0.01945 0.01821 117 9PZ -0.00003 -0.00113 -0.01691 0.01445 -0.01556 118 10PX 0.00025 -0.00731 -0.00622 -0.00308 0.00332 119 10PY -0.00011 0.00054 0.00032 -0.00493 -0.00460 120 10PZ -0.00006 0.00295 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0.00000 121 11XX -0.45476 0.59345 -0.58044 0.11120 -0.28946 122 11YY 0.49671 -0.01454 -0.01037 -0.27896 0.81544 123 11ZZ -0.04609 -0.57898 0.59094 0.16788 -0.52587 124 11XY 0.02130 0.56121 0.56675 0.56202 0.19653 125 11XZ 0.82841 0.18649 -0.20152 0.14507 -0.45610 126 11YZ -0.00118 -0.42758 -0.41433 0.75863 0.24739 127 12XX -0.00872 0.01314 -0.01262 0.00235 -0.00613 128 12YY 0.01404 -0.00059 0.00010 -0.00603 0.01749 129 12ZZ 0.00104 -0.01318 0.01363 0.00353 -0.01105 130 12XY 0.00048 0.01260 0.01271 0.01197 0.00414 131 12XZ 0.01986 0.00419 -0.00457 0.00306 -0.00966 132 12YZ -0.00001 -0.00955 -0.00924 0.01621 0.00528 133 14 H 1S -0.00047 -0.00035 0.00036 0.00002 -0.00011 134 2S -0.00004 -0.00066 0.00078 -0.00026 0.00054 135 15 H 1S -0.00003 0.00002 0.00020 0.00003 -0.00004 136 2S 0.00063 0.00028 0.00101 0.00039 -0.00026 137 16 H 1S -0.00010 -0.00009 -0.00028 -0.00020 0.00020 138 2S 0.00011 0.00066 -0.00043 -0.00040 -0.00034 21 22 23 24 25 O O O O O Eigenvalues -- -1.06895 -0.81396 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61 5 C 1S -0.01403 -0.09456 -0.09797 0.03576 0.08187 62 2S 0.02529 0.17860 0.18647 -0.07092 -0.16080 63 2PX 0.01416 0.03211 0.02637 -0.00299 0.03595 64 2PY -0.00960 0.03447 -0.03276 0.04966 -0.09214 65 2PZ 0.00910 0.00711 0.00609 0.00573 0.02734 66 3S 0.01482 0.13906 0.14925 -0.05361 -0.16034 67 3PX 0.00154 0.00377 0.00136 0.00699 0.01350 68 3PY -0.00063 0.00659 -0.00745 0.01317 -0.02325 69 3PZ 0.00296 0.00021 0.00439 0.00600 0.00907 70 4XX 0.00153 -0.00005 0.00017 -0.00007 0.00200 71 4YY 0.00150 0.00097 0.00072 0.00082 0.00477 72 4ZZ -0.00005 -0.00188 -0.00096 -0.00033 -0.00239 73 4XY -0.00231 0.00460 -0.00378 0.00482 -0.00831 74 4XZ 0.00143 0.00050 0.00080 0.00017 0.00171 75 4YZ -0.00122 0.00169 -0.00133 0.00099 -0.00196 76 6 C 1S -0.00831 -0.12478 -0.02943 -0.03993 0.06402 77 2S 0.01305 0.23463 0.05529 0.07757 -0.12717 78 2PX 0.00201 0.00964 -0.03498 0.01904 0.07770 79 2PY -0.00677 -0.03010 -0.03710 0.02542 0.03801 80 2PZ 0.00550 0.03677 -0.02274 0.03279 0.07406 81 3S 0.00999 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0.00000 0.00000 0.00000 0.00000 133 14 H 1S 0.00000 -0.00012 -0.00001 0.00021 0.00000 134 2S 0.00000 -0.00101 -0.00015 0.00059 0.00000 135 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00007 0.00000 0.00003 -0.00001 137 16 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00001 138 2S 0.00000 -0.00006 0.00030 0.00008 0.00005 131 132 133 134 135 131 12XZ 0.00442 132 12YZ 0.00000 0.00137 133 14 H 1S 0.00003 0.00000 0.22073 134 2S -0.00035 0.00000 0.10345 0.12976 135 15 H 1S 0.00000 0.00000 -0.00001 -0.00051 0.21383 136 2S 0.00003 0.00000 -0.00064 -0.00252 0.11096 137 16 H 1S 0.00000 0.00000 0.00000 -0.00011 -0.00045 138 2S -0.00004 0.00004 -0.00013 0.00016 -0.00620 136 137 138 136 2S 0.15962 137 16 H 1S -0.00714 0.21344 138 2S -0.01686 0.10355 0.13629 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.68245 3 2PX 0.71129 4 2PY 0.69714 5 2PZ 0.70878 6 3S 0.59014 7 3PX 0.29567 8 3PY 0.27888 9 3PZ 0.29299 10 4XX -0.00204 11 4YY 0.00149 12 4ZZ 0.00034 13 4XY 0.01165 14 4XZ 0.01151 15 4YZ 0.00360 16 2 C 1S 1.99248 17 2S 0.71165 18 2PX 0.59401 19 2PY 0.66916 20 2PZ 0.67784 21 3S 0.54540 22 3PX 0.21464 23 3PY 0.14086 24 3PZ 0.29470 25 4XX -0.00345 26 4YY 0.00733 27 4ZZ 0.00335 28 4XY 0.02102 29 4XZ 0.01346 30 4YZ 0.00863 31 3 O 1S 1.99231 32 2S 0.89976 33 2PX 0.99672 34 2PY 0.97337 35 2PZ 0.94930 36 3S 0.97687 37 3PX 0.56566 38 3PY 0.52617 39 3PZ 0.53255 40 4XX -0.00325 41 4YY 0.00007 42 4ZZ 0.00164 43 4XY 0.00637 44 4XZ 0.00565 45 4YZ 0.00474 46 4 C 1S 1.99211 47 2S 0.69333 48 2PX 0.69999 49 2PY 0.74154 50 2PZ 0.60654 51 3S 0.54270 52 3PX 0.25142 53 3PY 0.27708 54 3PZ 0.19359 55 4XX -0.00126 56 4YY 0.00458 57 4ZZ 0.00499 58 4XY 0.01206 59 4XZ 0.02063 60 4YZ 0.00674 61 5 C 1S 1.99212 62 2S 0.67940 63 2PX 0.70222 64 2PY 0.69140 65 2PZ 0.72151 66 3S 0.59654 67 3PX 0.28847 68 3PY 0.25082 69 3PZ 0.33449 70 4XX -0.00096 71 4YY -0.00466 72 4ZZ 0.00639 73 4XY 0.00937 74 4XZ 0.01204 75 4YZ 0.00353 76 6 C 1S 1.99213 77 2S 0.67788 78 2PX 0.70951 79 2PY 0.70133 80 2PZ 0.69883 81 3S 0.60153 82 3PX 0.30193 83 3PY 0.28202 84 3PZ 0.28701 85 4XX -0.00217 86 4YY 0.00182 87 4ZZ -0.00008 88 4XY 0.01095 89 4XZ 0.01188 90 4YZ 0.00334 91 7 H 1S 0.53021 92 2S 0.32477 93 8 H 1S 0.52674 94 2S 0.30855 95 9 H 1S 0.52941 96 2S 0.32553 97 10 H 1S 0.52839 98 2S 0.32590 99 11 H 1S 0.53048 100 2S 0.30591 101 12 H 1S 0.53562 102 2S 0.30746 103 13 Br 1S 2.00264 104 2S 2.18463 105 3S 0.74114 106 4S 1.67051 107 5S 1.17307 108 6S 0.85964 109 7PX 1.99678 110 7PY 1.99738 111 7PZ 1.99713 112 8PX 1.99231 113 8PY 1.99404 114 8PZ 1.99311 115 9PX 0.86294 116 9PY 1.02620 117 9PZ 0.93269 118 10PX 0.68683 119 10PY 0.94640 120 10PZ 0.79208 121 11XX 1.05482 122 11YY 1.05512 123 11ZZ 1.05505 124 11XY 1.99067 125 11XZ 1.99047 126 11YZ 1.99078 127 12XX 0.07748 128 12YY 0.04767 129 12ZZ 0.06385 130 12XY 0.01330 131 12XZ 0.02489 132 12YZ 0.01117 133 14 H 1S 0.53591 134 2S 0.27717 135 15 H 1S 0.52703 136 2S 0.32133 137 16 H 1S 0.52734 138 2S 0.30571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143576 0.329376 -0.039400 -0.021151 -0.039367 0.368634 2 C 0.329376 4.822370 0.269237 -0.035307 -0.016516 -0.032955 3 O -0.039400 0.269237 8.165062 0.241810 -0.039408 -0.010018 4 C -0.021151 -0.035307 0.241810 4.864921 0.359904 -0.037603 5 C -0.039367 -0.016516 -0.039408 0.359904 5.070812 0.371634 6 C 0.368634 -0.032955 -0.010018 -0.037603 0.371634 5.020433 7 H -0.033363 0.004268 -0.000078 0.004349 -0.033135 0.376248 8 H -0.040354 -0.005392 -0.000318 -0.002920 -0.038300 0.376515 9 H -0.002609 -0.000867 0.001085 -0.037831 0.370816 -0.042971 10 H 0.004818 0.000247 0.002888 -0.027822 0.358926 -0.031830 11 H -0.000253 -0.006364 -0.039903 0.364447 -0.046052 -0.007199 12 H -0.000112 0.005049 -0.034732 0.381380 -0.036098 0.004540 13 Br -0.060207 0.236243 -0.050289 -0.013391 -0.001248 -0.013127 14 H -0.048578 0.384100 -0.041693 0.005482 -0.000293 0.004369 15 H 0.352711 -0.034249 0.000596 -0.000402 -0.003729 -0.038905 16 H 0.362340 -0.028165 0.003089 0.000179 0.004753 -0.029858 7 8 9 10 11 12 1 C -0.033363 -0.040354 -0.002609 0.004818 -0.000253 -0.000112 2 C 0.004268 -0.005392 -0.000867 0.000247 -0.006364 0.005049 3 O -0.000078 -0.000318 0.001085 0.002888 -0.039903 -0.034732 4 C 0.004349 -0.002920 -0.037831 -0.027822 0.364447 0.381380 5 C -0.033135 -0.038300 0.370816 0.358926 -0.046052 -0.036098 6 C 0.376248 0.376515 -0.042971 -0.031830 -0.007199 0.004540 7 H 0.583175 -0.032411 -0.004498 -0.002511 -0.000071 -0.000140 8 H -0.032411 0.558745 0.005207 -0.003930 0.003414 -0.000039 9 H -0.004498 0.005207 0.594601 -0.032195 0.005563 -0.005971 10 H -0.002511 -0.003930 -0.032195 0.586523 -0.000695 -0.000025 11 H -0.000071 0.003414 0.005563 -0.000695 0.580419 -0.036346 12 H -0.000140 -0.000039 -0.005971 -0.000025 -0.036346 0.565709 13 Br 0.000083 0.013648 0.000130 0.000026 0.019321 0.000062 14 H -0.000124 0.000038 -0.000077 0.000016 -0.000072 -0.000173 15 H -0.004528 0.005581 0.004578 -0.000036 0.000134 -0.000031 16 H -0.002283 -0.004201 -0.000019 -0.000104 0.000039 0.000012 13 14 15 16 1 C -0.060207 -0.048578 0.352711 0.362340 2 C 0.236243 0.384100 -0.034249 -0.028165 3 O -0.050289 -0.041693 0.000596 0.003089 4 C -0.013391 0.005482 -0.000402 0.000179 5 C -0.001248 -0.000293 -0.003729 0.004753 6 C -0.013127 0.004369 -0.038905 -0.029858 7 H 0.000083 -0.000124 -0.004528 -0.002283 8 H 0.013648 0.000038 0.005581 -0.004201 9 H 0.000130 -0.000077 0.004578 -0.000019 10 H 0.000026 0.000016 -0.000036 -0.000104 11 H 0.019321 -0.000072 0.000134 0.000039 12 H 0.000062 -0.000173 -0.000031 0.000012 13 Br 35.130331 -0.043542 0.005609 0.001174 14 H -0.043542 0.557382 -0.003680 -0.000080 15 H 0.005609 -0.003680 0.595368 -0.030652 16 H 0.001174 -0.000080 -0.030652 0.556825 Mulliken charges: 1 1 C -0.276062 2 C 0.108927 3 O -0.427929 4 C -0.046046 5 C -0.282697 6 C -0.277908 7 H 0.145019 8 H 0.164716 9 H 0.145057 10 H 0.145704 11 H 0.163618 12 H 0.156915 13 Br -0.224823 14 H 0.186923 15 H 0.151635 16 H 0.166951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042524 2 C 0.295850 3 O -0.427929 4 C 0.274488 5 C 0.008064 6 C 0.031827 13 Br -0.224823 Electronic spatial extent (au): = 1150.8361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7879 Y= 0.8676 Z= 0.1571 Tot= 2.9240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2318 YY= -54.9442 ZZ= -53.4881 XY= 0.3585 XZ= 1.5988 YZ= 2.5121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6771 YY= -0.3895 ZZ= 1.0666 XY= 0.3585 XZ= 1.5988 YZ= 2.5121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.3112 YYY= -3.7495 ZZZ= -1.4127 XYY= 11.1290 XXY= -3.3853 XXZ= -4.4450 XZZ= 16.6056 YZZ= 0.2674 YYZ= -3.8374 XYZ= -2.0381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.3244 YYYY= -320.1690 ZZZZ= -210.2756 XXXY= 6.9164 XXXZ= -20.7949 YYYX= 8.9858 YYYZ= 1.1356 ZZZX= -10.0256 ZZZY= -0.7027 XXYY= -186.7603 XXZZ= -170.3455 YYZZ= -94.7123 XXYZ= 1.0054 YYXZ= -2.0888 ZZXY= -0.8360 N-N= 5.326830654845D+02 E-N=-7.830046513528D+03 KE= 2.824602387825D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.877937 583.648775 2 O -61.840173 119.571701 3 O -56.360213 117.123138 4 O -56.356943 117.143796 5 O -56.356846 117.145151 6 O -19.180082 29.025873 7 O -10.293798 15.891985 8 O -10.241904 15.887002 9 O -10.201414 15.884164 10 O -10.195946 15.884178 11 O -10.194547 15.885625 12 O -8.550958 27.617971 13 O -6.503375 26.129269 14 O -6.492705 26.147300 15 O -6.492397 26.147652 16 O -2.619213 21.386297 17 O -2.616327 21.395449 18 O -2.616081 21.395580 19 O -2.607584 21.402658 20 O -2.607581 21.403034 21 O -1.068953 2.466554 22 O -0.813956 1.506801 23 O -0.791831 1.789938 24 O -0.727885 3.111060 25 O -0.659631 1.536544 26 O -0.643694 1.738200 27 O -0.556878 1.474379 28 O -0.519348 1.167534 29 O -0.483407 1.519373 30 O -0.467230 1.198966 31 O -0.448407 1.389054 32 O -0.434716 1.319066 33 O -0.412251 1.251169 34 O -0.394961 1.546091 35 O -0.359225 1.431006 36 O -0.349707 1.222727 37 O -0.339755 1.391983 38 O -0.313417 1.972048 39 O -0.274144 2.300712 40 O -0.263885 2.438753 41 O -0.259669 2.412641 42 V -0.002031 2.358841 43 V 0.079898 0.988372 44 V 0.111848 0.943691 45 V 0.119866 1.948144 46 V 0.128876 1.001079 47 V 0.139040 1.069445 48 V 0.156891 1.296556 49 V 0.159368 1.097360 50 V 0.166533 1.165765 51 V 0.171956 1.148829 52 V 0.180551 1.164639 53 V 0.213150 1.638010 54 V 0.228164 1.591967 55 V 0.239465 1.815759 56 V 0.247698 1.668196 57 V 0.271290 1.655260 58 V 0.326246 1.782155 59 V 0.431688 1.946394 60 V 0.466006 2.104828 61 V 0.475738 2.391557 62 V 0.479436 2.194146 63 V 0.486826 2.746288 64 V 0.513339 2.472863 65 V 0.526792 2.637664 66 V 0.528734 2.037857 67 V 0.538368 2.254063 68 V 0.547880 2.353449 69 V 0.559542 2.382492 70 V 0.569062 2.101394 71 V 0.628906 2.626658 72 V 0.635827 2.591769 73 V 0.653577 2.555796 74 V 0.670382 2.614998 75 V 0.692117 2.600536 76 V 0.734504 2.473338 77 V 0.756825 2.484275 78 V 0.788987 2.653188 79 V 0.825332 2.545554 80 V 0.846435 2.630868 81 V 0.849729 2.679467 82 V 0.856341 2.617351 83 V 0.879454 2.600978 84 V 0.896619 2.521662 85 V 0.919210 2.479745 86 V 0.942444 2.639355 87 V 0.950590 2.689027 88 V 0.959606 2.668463 89 V 0.966315 2.423316 90 V 1.051014 2.451529 91 V 1.073484 2.792438 92 V 1.108826 2.760931 93 V 1.169399 3.088695 94 V 1.292744 2.604989 95 V 1.326760 2.751085 96 V 1.390109 2.564693 97 V 1.410171 2.614905 98 V 1.447413 2.701877 99 V 1.503781 2.680775 100 V 1.563234 4.913201 101 V 1.582246 2.766046 102 V 1.625773 3.573698 103 V 1.701138 2.835261 104 V 1.715502 3.046625 105 V 1.759974 3.056383 106 V 1.792797 3.208566 107 V 1.867089 3.548240 108 V 1.906774 3.342249 109 V 1.929572 3.483885 110 V 1.940188 3.301894 111 V 1.966924 3.480723 112 V 2.001403 3.452994 113 V 2.046135 3.649486 114 V 2.102802 3.569992 115 V 2.160805 3.534314 116 V 2.175271 3.807960 117 V 2.212833 3.650033 118 V 2.266703 3.704770 119 V 2.347051 3.797152 120 V 2.368886 3.785052 121 V 2.377523 3.766858 122 V 2.386722 3.771429 123 V 2.418254 3.821956 124 V 2.497015 4.068551 125 V 2.607820 4.138660 126 V 2.665501 4.224912 127 V 2.675715 4.270050 128 V 2.734293 4.354156 129 V 2.814072 4.415010 130 V 2.930909 4.744173 131 V 3.957100 10.771835 132 V 4.159638 10.313832 133 V 4.214574 10.376662 134 V 4.396421 10.512782 135 V 4.516557 10.646315 136 V 4.539013 10.449840 137 V 8.675889 33.384754 138 V 73.553073 338.760204 Total kinetic energy from orbitals= 2.824602387825D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/152945/Gau-1977.EIn" output file "/scratch/webmo-13362/152945/Gau-1977.EOu" message file "/scratch/webmo-13362/152945/Gau-1977.EMs" fchk file "/scratch/webmo-13362/152945/Gau-1977.EFC" mat. el file "/scratch/webmo-13362/152945/Gau-1977.EUF" Writing Wrt12E file "/scratch/webmo-13362/152945/Gau-1977.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 9591 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H9OBr ax C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20139 2 C 1 s Val( 2s) 1.05223 -0.18538 3 C 1 s Ryd( 3s) 0.00080 1.46820 4 C 1 s Ryd( 4s) 0.00004 4.24376 5 C 1 px Val( 2p) 1.16969 -0.09014 6 C 1 px Ryd( 3p) 0.00320 0.76616 7 C 1 py Val( 2p) 1.14169 -0.08905 8 C 1 py Ryd( 3p) 0.00261 0.69130 9 C 1 pz Val( 2p) 1.13527 -0.08003 10 C 1 pz Ryd( 3p) 0.00179 0.65648 11 C 1 dxy Ryd( 3d) 0.00138 2.19463 12 C 1 dxz Ryd( 3d) 0.00132 2.19237 13 C 1 dyz Ryd( 3d) 0.00023 1.89643 14 C 1 dx2y2 Ryd( 3d) 0.00044 1.96071 15 C 1 dz2 Ryd( 3d) 0.00098 2.11943 16 C 2 s Cor( 1s) 2.00000 -10.29377 17 C 2 s Val( 2s) 1.02085 -0.22794 18 C 2 s Ryd( 3s) 0.00354 1.19621 19 C 2 s Ryd( 4s) 0.00005 4.29676 20 C 2 px Val( 2p) 0.91465 -0.11745 21 C 2 px Ryd( 3p) 0.00348 0.70079 22 C 2 py Val( 2p) 0.82838 -0.05400 23 C 2 py Ryd( 3p) 0.01099 0.61026 24 C 2 pz Val( 2p) 1.10681 -0.13506 25 C 2 pz Ryd( 3p) 0.00562 0.84885 26 C 2 dxy Ryd( 3d) 0.00195 2.25147 27 C 2 dxz Ryd( 3d) 0.00201 2.00275 28 C 2 dyz Ryd( 3d) 0.00096 1.95101 29 C 2 dx2y2 Ryd( 3d) 0.00201 2.07121 30 C 2 dz2 Ryd( 3d) 0.00165 2.13771 31 O 3 s Cor( 1s) 2.00000 -19.18005 32 O 3 s Val( 2s) 1.60459 -0.70835 33 O 3 s Ryd( 3s) 0.00130 1.75051 34 O 3 s Ryd( 4s) 0.00005 3.78316 35 O 3 px Val( 2p) 1.66147 -0.29781 36 O 3 px Ryd( 3p) 0.00234 1.23540 37 O 3 py Val( 2p) 1.65899 -0.31253 38 O 3 py Ryd( 3p) 0.00196 1.21310 39 O 3 pz Val( 2p) 1.60573 -0.30078 40 O 3 pz Ryd( 3p) 0.00179 1.24163 41 O 3 dxy Ryd( 3d) 0.00212 2.21210 42 O 3 dxz Ryd( 3d) 0.00148 2.14394 43 O 3 dyz Ryd( 3d) 0.00174 1.98791 44 O 3 dx2y2 Ryd( 3d) 0.00145 2.05832 45 O 3 dz2 Ryd( 3d) 0.00202 2.19833 46 C 4 s Cor( 1s) 2.00000 -10.24188 47 C 4 s Val( 2s) 1.03618 -0.19100 48 C 4 s Ryd( 3s) 0.00136 1.31940 49 C 4 s Ryd( 4s) 0.00006 4.30079 50 C 4 px Val( 2p) 1.05991 -0.07738 51 C 4 px Ryd( 3p) 0.00338 0.72413 52 C 4 py Val( 2p) 1.14249 -0.08335 53 C 4 py Ryd( 3p) 0.00361 0.70855 54 C 4 pz Val( 2p) 0.86170 -0.05926 55 C 4 pz Ryd( 3p) 0.00350 0.63923 56 C 4 dxy Ryd( 3d) 0.00134 2.19255 57 C 4 dxz Ryd( 3d) 0.00216 2.22433 58 C 4 dyz Ryd( 3d) 0.00066 1.97289 59 C 4 dx2y2 Ryd( 3d) 0.00082 1.96444 60 C 4 dz2 Ryd( 3d) 0.00163 2.13711 61 C 5 s Cor( 1s) 2.00000 -10.19591 62 C 5 s Val( 2s) 1.05174 -0.18004 63 C 5 s Ryd( 3s) 0.00062 1.45631 64 C 5 s Ryd( 4s) 0.00004 4.25980 65 C 5 px Val( 2p) 1.14691 -0.07847 66 C 5 px Ryd( 3p) 0.00132 0.62469 67 C 5 py Val( 2p) 1.04260 -0.06082 68 C 5 py Ryd( 3p) 0.00135 0.61377 69 C 5 pz Val( 2p) 1.24500 -0.09460 70 C 5 pz Ryd( 3p) 0.00404 0.87325 71 C 5 dxy Ryd( 3d) 0.00085 2.23412 72 C 5 dxz Ryd( 3d) 0.00150 2.15692 73 C 5 dyz Ryd( 3d) 0.00029 1.88658 74 C 5 dx2y2 Ryd( 3d) 0.00052 2.01026 75 C 5 dz2 Ryd( 3d) 0.00096 2.11223 76 C 6 s Cor( 1s) 2.00000 -10.19453 77 C 6 s Val( 2s) 1.04135 -0.17167 78 C 6 s Ryd( 3s) 0.00060 1.45057 79 C 6 s Ryd( 4s) 0.00004 4.27856 80 C 6 px Val( 2p) 1.16200 -0.07616 81 C 6 px Ryd( 3p) 0.00339 0.76835 82 C 6 py Val( 2p) 1.13165 -0.07212 83 C 6 py Ryd( 3p) 0.00334 0.71877 84 C 6 pz Val( 2p) 1.12260 -0.06952 85 C 6 pz Ryd( 3p) 0.00147 0.64591 86 C 6 dxy Ryd( 3d) 0.00121 2.20520 87 C 6 dxz Ryd( 3d) 0.00132 2.20625 88 C 6 dyz Ryd( 3d) 0.00020 1.89241 89 C 6 dx2y2 Ryd( 3d) 0.00050 1.96955 90 C 6 dz2 Ryd( 3d) 0.00087 2.14390 91 H 7 s Val( 1s) 0.75171 0.10317 92 H 7 s Ryd( 2s) 0.00097 0.64436 93 H 8 s Val( 1s) 0.75131 0.10547 94 H 8 s Ryd( 2s) 0.00203 0.68364 95 H 9 s Val( 1s) 0.76346 0.09108 96 H 9 s Ryd( 2s) 0.00206 0.66146 97 H 10 s Val( 1s) 0.75037 0.09482 98 H 10 s Ryd( 2s) 0.00120 0.64495 99 H 11 s Val( 1s) 0.77422 0.08830 100 H 11 s Ryd( 2s) 0.00243 0.67412 101 H 12 s Val( 1s) 0.76242 0.09798 102 H 12 s Ryd( 2s) 0.00087 0.61019 103 Br 13 s Cor( 2s) 2.00000 -50.35827 104 Br 13 s Cor( 1s) 2.00000 -475.33234 105 Br 13 s Cor( 3s) 1.99990 -27.55424 106 Br 13 s Val( 4s) 1.91702 -0.69625 107 Br 13 s Ryd( 5s) 0.00136 0.50324 108 Br 13 s Ryd( 6s) 0.00004 1.71676 109 Br 13 s Ryd( 7s) 0.00000 38.58570 110 Br 13 s Ryd( 8s) 0.00000 43.43879 111 Br 13 px Cor( 2p) 2.00000 -22.99148 112 Br 13 px Cor( 3p) 1.99998 -39.86654 113 Br 13 px Val( 4p) 1.53633 -0.23850 114 Br 13 px Ryd( 5p) 0.00135 0.68670 115 Br 13 py Cor( 2p) 2.00000 -22.98537 116 Br 13 py Cor( 3p) 1.99999 -39.86388 117 Br 13 py Val( 4p) 1.97358 -0.26110 118 Br 13 py Ryd( 5p) 0.00038 0.58904 119 Br 13 pz Cor( 2p) 2.00000 -22.98878 120 Br 13 pz Cor( 3p) 1.99999 -39.86537 121 Br 13 pz Val( 4p) 1.71869 -0.24708 122 Br 13 pz Ryd( 5p) 0.00120 0.58618 123 Br 13 dxy Cor( 3d) 2.00000 -2.61312 124 Br 13 dxy Ryd( 4d) 0.00074 0.63203 125 Br 13 dxz Cor( 3d) 1.99999 -2.61629 126 Br 13 dxz Ryd( 4d) 0.00271 0.85072 127 Br 13 dyz Cor( 3d) 2.00000 -2.61067 128 Br 13 dyz Ryd( 4d) 0.00037 0.59483 129 Br 13 dx2y2 Cor( 3d) 2.00000 -2.61314 130 Br 13 dx2y2 Ryd( 4d) 0.00149 0.76862 131 Br 13 dz2 Cor( 3d) 2.00000 -2.61356 132 Br 13 dz2 Ryd( 4d) 0.00076 0.68225 133 H 14 s Val( 1s) 0.73998 0.11431 134 H 14 s Ryd( 2s) 0.00128 0.56722 135 H 15 s Val( 1s) 0.75182 0.08388 136 H 15 s Ryd( 2s) 0.00213 0.66624 137 H 16 s Val( 1s) 0.73575 0.10559 138 H 16 s Ryd( 2s) 0.00136 0.64645 Population inversion found on atom Br 13 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.51168 2.00000 4.49888 0.01280 6.51168 C 2 0.09705 2.00000 3.87068 0.03227 5.90295 O 3 -0.54703 2.00000 6.53078 0.01625 8.54703 C 4 -0.11880 2.00000 4.10029 0.01851 6.11880 C 5 -0.49774 2.00000 4.48625 0.01149 6.49774 C 6 -0.47053 2.00000 4.45761 0.01293 6.47053 H 7 0.24732 0.00000 0.75171 0.00097 0.75268 H 8 0.24666 0.00000 0.75131 0.00203 0.75334 H 9 0.23448 0.00000 0.76346 0.00206 0.76552 H 10 0.24844 0.00000 0.75037 0.00120 0.75156 H 11 0.22335 0.00000 0.77422 0.00243 0.77665 H 12 0.23671 0.00000 0.76242 0.00087 0.76329 Br 13 -0.15588 27.99985 7.14563 0.01040 35.15588 H 14 0.25874 0.00000 0.73998 0.00128 0.74126 H 15 0.24605 0.00000 0.75182 0.00213 0.75395 H 16 0.26288 0.00000 0.73575 0.00136 0.73712 ==================================================================== * Total * 0.00000 39.99983 41.87118 0.12900 82.00000 Natural Population --------------------------------------------------------- Core 39.99983 ( 99.9996% of 40) Valence 41.87118 ( 99.6933% of 42) Natural Minimal Basis 81.87100 ( 99.8427% of 82) Natural Rydberg Basis 0.12900 ( 0.1573% of 82) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.45)3p( 0.01) C 2 [core]2s( 1.02)2p( 2.85)3p( 0.02)3d( 0.01) O 3 [core]2s( 1.60)2p( 4.93)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.04)2p( 3.06)3p( 0.01)3d( 0.01) C 5 [core]2s( 1.05)2p( 3.43)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.42)3p( 0.01) H 7 1s( 0.75) H 8 1s( 0.75) H 9 1s( 0.76) H 10 1s( 0.75) H 11 1s( 0.77) H 12 1s( 0.76) Br 13 [core]4s( 1.92)4p( 5.23)4d( 0.01) H 14 1s( 0.74) H 15 1s( 0.75) H 16 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 81.48800 0.51200 20 16 0 5 1 1 2 2 1.87 81.48800 0.51200 20 16 0 5 1 1 3 2 1.84 81.49182 0.50818 20 16 0 5 0 1 4 2 1.43 81.49182 0.50818 20 16 0 5 0 1 5 2 1.84 81.49182 0.50818 20 16 0 5 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 39.99983 (100.000% of 40) Valence Lewis 41.49199 ( 98.790% of 42) ================== ============================= Total Lewis 81.49182 ( 99.380% of 82) ----------------------------------------------------- Valence non-Lewis 0.43094 ( 0.526% of 82) Rydberg non-Lewis 0.07724 ( 0.094% of 82) ================== ============================= Total non-Lewis 0.50818 ( 0.620% of 82) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Br 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 2)Br 13 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99990) CR ( 3)Br 13 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 5)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 6)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 7)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 8)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 9)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR (10)Br 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR (11)Br 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR (12)Br 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR (13)Br 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 20. (2.00000) CR (14)Br 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 21. (1.96009) LP ( 1) O 3 s( 38.20%)p 1.62( 61.72%)d 0.00( 0.09%) 0.0000 0.6180 0.0041 -0.0018 0.1451 -0.0018 -0.6424 0.0022 0.4282 -0.0030 0.0046 -0.0005 0.0244 0.0155 -0.0011 22. (1.84786) LP ( 2) O 3 s( 2.90%)p33.41( 96.98%)d 0.04( 0.11%) 0.0000 0.1703 0.0058 -0.0001 -0.7689 0.0027 0.3344 -0.0016 0.5165 0.0000 -0.0193 0.0180 0.0081 -0.0117 -0.0155 23. (1.99711) LP ( 1)Br 13 s( 89.95%)p 0.11( 10.05%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9484 0.0056 0.0003 0.0000 0.0000 0.0000 0.0000 -0.2406 -0.0031 0.0000 0.0000 0.0056 -0.0002 0.0000 0.0000 0.2064 0.0030 0.0000 -0.0005 0.0000 -0.0017 0.0000 -0.0003 0.0000 0.0008 0.0000 0.0004 24. (1.98347) LP ( 2)Br 13 s( 0.01%)p99.99( 99.97%)d 1.40( 0.02%) 0.0000 0.0000 0.0000 0.0111 -0.0036 0.0008 -0.0003 0.0000 0.0000 0.0000 -0.5174 0.0067 0.0000 0.0000 0.5341 -0.0048 0.0000 0.0000 -0.6683 0.0071 0.0000 -0.0063 0.0000 0.0036 0.0000 0.0028 0.0000 0.0066 0.0000 -0.0092 25. (1.97040) LP ( 3)Br 13 s( 0.02%)p99.99( 99.96%)d 1.22( 0.02%) 0.0000 0.0000 0.0000 0.0134 0.0007 0.0006 -0.0001 0.0000 0.0000 0.0000 -0.3283 0.0031 0.0000 0.0000 -0.8452 0.0072 0.0000 0.0000 -0.4211 0.0047 0.0000 0.0096 0.0000 0.0030 0.0000 -0.0073 0.0000 0.0061 0.0000 -0.0052 26. (1.98913) BD ( 1) C 1- C 2 ( 49.65%) 0.7046* C 1 s( 25.77%)p 2.88( 74.15%)d 0.00( 0.07%) 0.0000 0.5076 -0.0098 -0.0018 0.4608 0.0161 -0.7168 -0.0016 0.1222 0.0133 -0.0199 0.0035 -0.0047 -0.0112 -0.0122 ( 50.35%) 0.7096* C 2 s( 34.04%)p 1.94( 65.89%)d 0.00( 0.07%) 0.0000 0.5835 -0.0041 -0.0028 -0.4131 0.0025 0.6734 0.0240 -0.1836 0.0226 -0.0202 0.0067 -0.0072 -0.0082 -0.0102 27. (1.98391) BD ( 1) C 1- C 6 ( 50.79%) 0.7126* C 1 s( 27.50%)p 2.63( 72.45%)d 0.00( 0.05%) 0.0000 0.5243 -0.0059 -0.0029 -0.4279 -0.0014 -0.0295 0.0267 -0.7347 -0.0057 0.0019 0.0165 0.0053 0.0033 0.0134 ( 49.21%) 0.7015* C 6 s( 26.25%)p 2.81( 73.69%)d 0.00( 0.05%) 0.0000 0.5123 -0.0060 0.0024 0.4346 0.0019 0.0516 0.0274 0.7380 0.0061 0.0001 0.0178 -0.0007 0.0042 0.0146 28. (1.96616) BD ( 1) C 1- H 15 ( 62.31%) 0.7894* C 1 s( 22.54%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4747 0.0092 0.0023 -0.5676 0.0108 0.0844 0.0192 0.6662 -0.0020 -0.0011 -0.0260 0.0000 0.0103 0.0122 ( 37.69%) 0.6139* H 15 s(100.00%) 1.0000 0.0040 29. (1.97857) BD ( 1) C 1- H 16 ( 63.16%) 0.7948* C 1 s( 24.15%)p 3.14( 75.76%)d 0.00( 0.08%) 0.0000 0.4915 0.0025 0.0017 0.5297 -0.0160 0.6903 -0.0009 0.0143 0.0073 0.0246 0.0014 0.0013 -0.0036 -0.0148 ( 36.84%) 0.6069* H 16 s(100.00%) 1.0000 0.0020 30. (1.99166) BD ( 1) C 2- O 3 ( 32.43%) 0.5695* C 2 s( 23.31%)p 3.28( 76.45%)d 0.01( 0.24%) 0.0000 0.4809 -0.0429 0.0011 -0.4550 -0.0156 -0.7307 -0.0675 -0.1352 0.0218 0.0368 0.0075 0.0097 -0.0185 -0.0230 ( 67.57%) 0.8220* O 3 s( 31.81%)p 2.14( 68.01%)d 0.01( 0.18%) 0.0000 0.5640 -0.0085 0.0024 0.4590 0.0086 0.6827 0.0001 0.0558 0.0112 0.0306 -0.0018 -0.0084 -0.0211 -0.0174 31. (1.98564) BD ( 1) C 2-Br 13 ( 42.65%) 0.6531* C 2 s( 13.97%)p 6.15( 85.90%)d 0.01( 0.13%) 0.0000 0.3710 0.0452 0.0011 0.6854 -0.0087 -0.0699 -0.0059 -0.6188 0.0377 -0.0012 -0.0307 -0.0004 0.0185 0.0032 ( 57.35%) 0.7573*Br 13 s( 10.08%)p 8.88( 89.58%)d 0.03( 0.33%) 0.0000 0.0000 0.0000 -0.3160 0.0310 0.0007 -0.0002 -0.0001 0.0000 0.0000 -0.7504 -0.0282 0.0000 0.0000 -0.0002 -0.0033 0.0000 0.0000 0.5755 0.0255 0.0000 -0.0021 0.0000 -0.0472 0.0000 0.0010 0.0000 0.0329 0.0000 0.0034 32. (1.98154) BD ( 1) C 2- H 14 ( 63.27%) 0.7954* C 2 s( 28.84%)p 2.46( 71.05%)d 0.00( 0.11%) 0.0000 0.5370 -0.0017 0.0017 0.3846 -0.0062 -0.0240 -0.0171 0.7494 -0.0093 -0.0033 0.0216 -0.0028 0.0047 0.0242 ( 36.73%) 0.6060* H 14 s(100.00%) 1.0000 0.0042 33. (1.98819) BD ( 1) O 3- C 4 ( 68.71%) 0.8289* O 3 s( 27.04%)p 2.69( 72.81%)d 0.01( 0.15%) 0.0000 0.5200 -0.0041 0.0006 -0.4187 -0.0062 -0.0870 -0.0166 -0.7382 0.0016 -0.0018 0.0236 -0.0129 0.0024 0.0278 ( 31.29%) 0.5594* C 4 s( 18.54%)p 4.38( 81.23%)d 0.01( 0.23%) 0.0000 0.4298 -0.0262 0.0004 0.4535 0.0128 0.1281 -0.0334 0.7662 0.0433 0.0063 0.0362 0.0107 0.0092 0.0268 34. (1.99024) BD ( 1) C 4- C 5 ( 49.50%) 0.7036* C 4 s( 30.13%)p 2.32( 69.81%)d 0.00( 0.06%) 0.0000 0.5489 -0.0024 -0.0032 -0.4963 -0.0234 0.6601 -0.0103 -0.1234 -0.0090 -0.0193 0.0020 -0.0049 -0.0070 -0.0130 ( 50.50%) 0.7106* C 5 s( 26.19%)p 2.82( 73.75%)d 0.00( 0.06%) 0.0000 0.5117 -0.0082 -0.0020 0.5124 -0.0059 -0.6717 -0.0190 0.1528 -0.0050 -0.0197 0.0058 -0.0060 -0.0031 -0.0113 35. (1.98690) BD ( 1) C 4- H 11 ( 61.84%) 0.7864* C 4 s( 25.75%)p 2.88( 74.15%)d 0.00( 0.10%) 0.0000 0.5072 0.0158 0.0014 0.5911 -0.0092 -0.0932 -0.0242 -0.6186 0.0055 -0.0034 -0.0279 0.0030 0.0115 0.0085 ( 38.16%) 0.6178* H 11 s(100.00%) 1.0000 0.0063 36. (1.98433) BD ( 1) C 4- H 12 ( 61.96%) 0.7872* C 4 s( 25.56%)p 2.91( 74.34%)d 0.00( 0.10%) 0.0000 0.5056 -0.0023 0.0014 -0.4423 0.0236 -0.7328 0.0078 0.1012 0.0024 0.0227 -0.0055 -0.0069 -0.0123 -0.0159 ( 38.04%) 0.6168* H 12 s(100.00%) 1.0000 0.0018 37. (1.98389) BD ( 1) C 5- C 6 ( 50.30%) 0.7092* C 5 s( 27.19%)p 2.68( 72.76%)d 0.00( 0.05%) 0.0000 0.5214 -0.0050 -0.0026 0.4348 -0.0137 0.7331 0.0136 0.0207 -0.0161 0.0180 0.0021 0.0012 -0.0061 -0.0118 ( 49.70%) 0.7050* C 6 s( 26.62%)p 2.76( 73.33%)d 0.00( 0.05%) 0.0000 0.5159 -0.0065 0.0023 -0.4544 -0.0223 -0.7242 0.0047 -0.0397 -0.0152 0.0172 0.0004 -0.0012 -0.0105 -0.0113 38. (1.98243) BD ( 1) C 5- H 9 ( 61.95%) 0.7871* C 5 s( 22.98%)p 3.35( 76.93%)d 0.00( 0.09%) 0.0000 0.4793 0.0083 0.0021 -0.6347 -0.0089 0.0183 -0.0019 0.6048 -0.0181 -0.0003 -0.0256 0.0000 0.0125 0.0080 ( 38.05%) 0.6168* H 9 s(100.00%) 1.0000 0.0034 39. (1.97683) BD ( 1) C 5- H 10 ( 62.38%) 0.7898* C 5 s( 23.61%)p 3.23( 76.31%)d 0.00( 0.08%) 0.0000 0.4859 0.0025 0.0018 -0.3801 -0.0083 -0.0978 0.0035 -0.7802 0.0150 0.0026 0.0187 0.0068 0.0032 0.0209 ( 37.62%) 0.6134* H 10 s(100.00%) 1.0000 0.0017 40. (1.98189) BD ( 1) C 6- H 7 ( 62.40%) 0.7899* C 6 s( 23.83%)p 3.19( 76.08%)d 0.00( 0.08%) 0.0000 0.4882 0.0010 -0.0017 -0.5336 0.0146 0.6859 -0.0060 -0.0721 -0.0118 -0.0244 0.0020 -0.0022 -0.0060 -0.0144 ( 37.60%) 0.6132* H 7 s(100.00%) 1.0000 0.0014 41. (1.98177) BD ( 1) C 6- H 8 ( 62.60%) 0.7912* C 6 s( 23.24%)p 3.30( 76.67%)d 0.00( 0.09%) 0.0000 0.4820 0.0087 -0.0021 0.5641 -0.0132 0.0262 0.0191 -0.6688 -0.0033 0.0002 -0.0255 -0.0001 0.0113 0.0100 ( 37.40%) 0.6116* H 8 s(100.00%) 1.0000 0.0040 ---------------- non-Lewis ---------------------------------------------------- 42. (0.03392) BD*( 1) C 1- C 2 ( 50.35%) 0.7096* C 1 s( 25.77%)p 2.88( 74.15%)d 0.00( 0.07%) 0.0000 -0.5076 0.0098 0.0018 -0.4608 -0.0161 0.7168 0.0016 -0.1222 -0.0133 0.0199 -0.0035 0.0047 0.0112 0.0122 ( 49.65%) -0.7046* C 2 s( 34.04%)p 1.94( 65.89%)d 0.00( 0.07%) 0.0000 -0.5835 0.0041 0.0028 0.4131 -0.0025 -0.6734 -0.0240 0.1836 -0.0226 0.0202 -0.0067 0.0072 0.0082 0.0102 43. (0.01363) BD*( 1) C 1- C 6 ( 49.21%) 0.7015* C 1 s( 27.50%)p 2.63( 72.45%)d 0.00( 0.05%) 0.0000 0.5243 -0.0059 -0.0029 -0.4279 -0.0014 -0.0295 0.0267 -0.7347 -0.0057 0.0019 0.0165 0.0053 0.0033 0.0134 ( 50.79%) -0.7126* C 6 s( 26.25%)p 2.81( 73.69%)d 0.00( 0.05%) 0.0000 0.5123 -0.0060 0.0024 0.4346 0.0019 0.0516 0.0274 0.7380 0.0061 0.0001 0.0178 -0.0007 0.0042 0.0146 44. (0.01734) BD*( 1) C 1- H 15 ( 37.69%) 0.6139* C 1 s( 22.54%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0092 -0.0023 0.5676 -0.0108 -0.0844 -0.0192 -0.6662 0.0020 0.0011 0.0260 0.0000 -0.0103 -0.0122 ( 62.31%) -0.7894* H 15 s(100.00%) -1.0000 -0.0040 45. (0.01098) BD*( 1) C 1- H 16 ( 36.84%) 0.6069* C 1 s( 24.15%)p 3.14( 75.76%)d 0.00( 0.08%) 0.0000 -0.4915 -0.0025 -0.0017 -0.5297 0.0160 -0.6903 0.0009 -0.0143 -0.0073 -0.0246 -0.0014 -0.0013 0.0036 0.0148 ( 63.16%) -0.7948* H 16 s(100.00%) -1.0000 -0.0020 46. (0.03657) BD*( 1) C 2- O 3 ( 67.57%) 0.8220* C 2 s( 23.31%)p 3.28( 76.45%)d 0.01( 0.24%) 0.0000 0.4809 -0.0429 0.0011 -0.4550 -0.0156 -0.7307 -0.0675 -0.1352 0.0218 0.0368 0.0075 0.0097 -0.0185 -0.0230 ( 32.43%) -0.5695* O 3 s( 31.81%)p 2.14( 68.01%)d 0.01( 0.18%) 0.0000 0.5640 -0.0085 0.0024 0.4590 0.0086 0.6827 0.0001 0.0558 0.0112 0.0306 -0.0018 -0.0084 -0.0211 -0.0174 47. (0.14764) BD*( 1) C 2-Br 13 ( 57.35%) 0.7573* C 2 s( 13.97%)p 6.15( 85.90%)d 0.01( 0.13%) 0.0000 0.3710 0.0452 0.0011 0.6854 -0.0087 -0.0699 -0.0059 -0.6188 0.0377 -0.0012 -0.0307 -0.0004 0.0185 0.0032 ( 42.65%) -0.6531*Br 13 s( 10.08%)p 8.88( 89.58%)d 0.03( 0.33%) 0.0000 0.0000 0.0000 -0.3160 0.0310 0.0007 -0.0002 -0.0001 0.0000 0.0000 -0.7504 -0.0282 0.0000 0.0000 -0.0002 -0.0033 0.0000 0.0000 0.5755 0.0255 0.0000 -0.0021 0.0000 -0.0472 0.0000 0.0010 0.0000 0.0329 0.0000 0.0034 48. (0.01924) BD*( 1) C 2- H 14 ( 36.73%) 0.6060* C 2 s( 28.84%)p 2.46( 71.05%)d 0.00( 0.11%) 0.0000 -0.5370 0.0017 -0.0017 -0.3846 0.0062 0.0240 0.0171 -0.7494 0.0093 0.0033 -0.0216 0.0028 -0.0047 -0.0242 ( 63.27%) -0.7954* H 14 s(100.00%) -1.0000 -0.0042 49. (0.02642) BD*( 1) O 3- C 4 ( 31.29%) 0.5594* O 3 s( 27.04%)p 2.69( 72.81%)d 0.01( 0.15%) 0.0000 -0.5200 0.0041 -0.0006 0.4187 0.0062 0.0870 0.0166 0.7382 -0.0016 0.0018 -0.0236 0.0129 -0.0024 -0.0278 ( 68.71%) -0.8289* C 4 s( 18.54%)p 4.38( 81.23%)d 0.01( 0.23%) 0.0000 -0.4298 0.0262 -0.0004 -0.4535 -0.0128 -0.1281 0.0334 -0.7662 -0.0433 -0.0063 -0.0362 -0.0107 -0.0092 -0.0268 50. (0.02145) BD*( 1) C 4- C 5 ( 50.50%) 0.7106* C 4 s( 30.13%)p 2.32( 69.81%)d 0.00( 0.06%) 0.0000 0.5489 -0.0024 -0.0032 -0.4963 -0.0234 0.6601 -0.0103 -0.1234 -0.0090 -0.0193 0.0020 -0.0049 -0.0070 -0.0130 ( 49.50%) -0.7036* C 5 s( 26.19%)p 2.82( 73.75%)d 0.00( 0.06%) 0.0000 0.5117 -0.0082 -0.0020 0.5124 -0.0059 -0.6717 -0.0190 0.1528 -0.0050 -0.0197 0.0058 -0.0060 -0.0031 -0.0113 51. (0.02575) BD*( 1) C 4- H 11 ( 38.16%) 0.6178* C 4 s( 25.75%)p 2.88( 74.15%)d 0.00( 0.10%) 0.0000 -0.5072 -0.0158 -0.0014 -0.5911 0.0092 0.0932 0.0242 0.6186 -0.0055 0.0034 0.0279 -0.0030 -0.0115 -0.0085 ( 61.84%) -0.7864* H 11 s(100.00%) -1.0000 -0.0063 52. (0.01225) BD*( 1) C 4- H 12 ( 38.04%) 0.6168* C 4 s( 25.56%)p 2.91( 74.34%)d 0.00( 0.10%) 0.0000 -0.5056 0.0023 -0.0014 0.4423 -0.0236 0.7328 -0.0078 -0.1012 -0.0024 -0.0227 0.0055 0.0069 0.0123 0.0159 ( 61.96%) -0.7872* H 12 s(100.00%) -1.0000 -0.0018 53. (0.01391) BD*( 1) C 5- C 6 ( 49.70%) 0.7050* C 5 s( 27.19%)p 2.68( 72.76%)d 0.00( 0.05%) 0.0000 0.5214 -0.0050 -0.0026 0.4348 -0.0137 0.7331 0.0136 0.0207 -0.0161 0.0180 0.0021 0.0012 -0.0061 -0.0118 ( 50.30%) -0.7092* C 6 s( 26.62%)p 2.76( 73.33%)d 0.00( 0.05%) 0.0000 0.5159 -0.0065 0.0023 -0.4544 -0.0223 -0.7242 0.0047 -0.0397 -0.0152 0.0172 0.0004 -0.0012 -0.0105 -0.0113 54. (0.01477) BD*( 1) C 5- H 9 ( 38.05%) 0.6168* C 5 s( 22.98%)p 3.35( 76.93%)d 0.00( 0.09%) 0.0000 -0.4793 -0.0083 -0.0021 0.6347 0.0089 -0.0183 0.0019 -0.6048 0.0181 0.0003 0.0256 0.0000 -0.0125 -0.0080 ( 61.95%) -0.7871* H 9 s(100.00%) -1.0000 -0.0034 55. (0.01070) BD*( 1) C 5- H 10 ( 37.62%) 0.6134* C 5 s( 23.61%)p 3.23( 76.31%)d 0.00( 0.08%) 0.0000 -0.4859 -0.0025 -0.0018 0.3801 0.0083 0.0978 -0.0035 0.7802 -0.0150 -0.0026 -0.0187 -0.0068 -0.0032 -0.0209 ( 62.38%) -0.7898* H 10 s(100.00%) -1.0000 -0.0017 56. (0.01035) BD*( 1) C 6- H 7 ( 37.60%) 0.6132* C 6 s( 23.83%)p 3.19( 76.08%)d 0.00( 0.08%) 0.0000 -0.4882 -0.0010 0.0017 0.5336 -0.0146 -0.6859 0.0060 0.0721 0.0118 0.0244 -0.0020 0.0022 0.0060 0.0144 ( 62.40%) -0.7899* H 7 s(100.00%) -1.0000 -0.0014 57. (0.01602) BD*( 1) C 6- H 8 ( 37.40%) 0.6116* C 6 s( 23.24%)p 3.30( 76.67%)d 0.00( 0.09%) 0.0000 -0.4820 -0.0087 0.0021 -0.5641 0.0132 -0.0262 -0.0191 0.6688 0.0033 -0.0002 0.0255 0.0001 -0.0113 -0.0100 ( 62.60%) -0.7912* H 8 s(100.00%) -1.0000 -0.0040 58. (0.00362) RY ( 1) C 1 s( 0.93%)p99.99( 93.93%)d 5.51( 5.14%) 0.0000 -0.0120 0.0956 0.0065 0.0267 0.7992 0.0172 0.4769 -0.0079 -0.2685 -0.0970 -0.1185 -0.0432 0.0260 0.1593 59. (0.00158) RY ( 2) C 1 s( 0.15%)p99.99( 91.21%)d56.16( 8.63%) 0.0000 0.0146 0.0346 -0.0113 0.0021 -0.0241 -0.0083 -0.4419 -0.0033 -0.8463 0.0937 -0.1874 0.1980 -0.0525 -0.0217 60. (0.00087) RY ( 3) C 1 s( 10.02%)p 7.47( 74.83%)d 1.51( 15.15%) 0.0000 -0.0061 0.3143 -0.0375 0.0146 -0.5243 -0.0063 0.5833 0.0073 -0.3644 -0.3197 0.0608 -0.1659 0.0559 -0.1223 61. (0.00054) RY ( 4) C 1 s( 83.99%)p 0.07( 5.90%)d 0.12( 10.10%) 0.0000 0.0035 0.9100 -0.1085 -0.0024 0.0739 -0.0110 -0.1572 -0.0075 0.1693 0.1977 0.0383 0.1083 -0.2130 0.0582 62. (0.00024) RY ( 5) C 1 s( 1.05%)p 4.88( 5.11%)d89.62( 93.84%) 0.0000 -0.0026 0.0993 0.0245 0.0214 -0.1392 -0.0119 0.0953 -0.0152 0.1476 0.0155 -0.5682 0.4493 0.6088 0.2070 63. (0.00016) RY ( 6) C 1 s( 0.38%)p10.08( 3.80%)d99.99( 95.82%) 0.0000 0.0036 -0.0137 0.0598 0.0115 -0.1479 0.0062 -0.1188 -0.0118 0.0409 -0.2097 -0.4334 -0.4298 -0.3314 0.6572 64. (0.00013) RY ( 7) C 1 s( 3.91%)p 4.62( 18.08%)d19.96( 78.01%) 0.0000 -0.0106 -0.1323 0.1465 0.0009 -0.1518 -0.0255 0.3953 0.0011 -0.0289 0.7475 -0.2844 0.0432 -0.3635 -0.0807 65. (0.00007) RY ( 8) C 1 s( 0.24%)p18.50( 4.42%)d99.99( 95.34%) 66. (0.00001) RY ( 9) C 1 s( 11.47%)p 0.15( 1.77%)d 7.57( 86.76%) 67. (0.00001) RY (10) C 1 s( 87.89%)p 0.01( 1.21%)d 0.12( 10.89%) 68. (0.00951) RY ( 1) C 2 s( 4.12%)p22.13( 91.12%)d 1.16( 4.76%) 0.0000 0.0351 0.1994 0.0142 -0.0210 0.2734 -0.0772 0.9093 0.0069 -0.0565 -0.1800 -0.0779 -0.0305 -0.0864 0.0275 69. (0.00433) RY ( 2) C 2 s( 9.39%)p 7.71( 72.40%)d 1.94( 18.21%) 0.0000 -0.0219 0.3057 -0.0026 -0.0250 0.2047 0.0002 -0.0911 0.0508 0.8189 0.0882 -0.3969 -0.1097 0.0652 -0.0226 70. (0.00297) RY ( 3) C 2 s( 4.20%)p15.46( 64.94%)d 7.35( 30.87%) 0.0000 0.0010 0.2044 0.0146 -0.0266 -0.7730 -0.0115 0.2249 0.0185 0.0058 0.0152 -0.1602 -0.0796 0.4982 -0.1679 71. (0.00269) RY ( 4) C 2 s( 7.01%)p 5.52( 38.74%)d 7.73( 54.24%) 0.0000 0.0199 0.2602 0.0452 -0.0273 0.4315 0.0001 -0.1280 -0.0050 -0.4291 0.3366 -0.1871 -0.3229 0.5309 0.0892 72. (0.00107) RY ( 5) C 2 s( 2.10%)p 1.40( 2.94%)d45.13( 94.95%) 0.0000 -0.0005 0.1404 -0.0363 -0.0300 0.0836 -0.0157 -0.0333 -0.0115 0.1415 -0.2707 0.2944 0.5075 0.4599 0.5661 73. (0.00049) RY ( 6) C 2 s( 28.41%)p 0.18( 5.06%)d 2.34( 66.52%) 0.0000 -0.0054 0.5222 -0.1068 -0.0215 -0.2145 -0.0115 -0.0607 -0.0111 0.0150 0.0632 0.4060 -0.4764 -0.3301 0.4006 74. (0.00034) RY ( 7) C 2 s( 6.94%)p 0.31( 2.18%)d13.09( 90.88%) 0.0000 -0.0016 0.2544 -0.0686 0.0095 0.0197 0.0215 0.1321 0.0060 0.0579 0.7125 0.3313 0.4627 -0.0637 -0.2705 75. (0.00014) RY ( 8) C 2 s( 28.04%)p 0.31( 8.80%)d 2.25( 63.16%) 0.0000 0.0021 0.4885 -0.2046 -0.0095 0.1561 -0.0152 -0.2213 0.0112 -0.1192 -0.5042 0.1654 0.0956 0.0352 -0.5827 76. (0.00010) RY ( 9) C 2 s( 25.13%)p 0.52( 13.07%)d 2.46( 61.80%) 77. (0.00001) RY (10) C 2 s( 84.48%)p 0.02( 1.46%)d 0.17( 14.06%) 78. (0.00304) RY ( 1) O 3 s( 1.09%)p89.37( 96.97%)d 1.79( 1.94%) 0.0000 -0.0002 0.1041 -0.0036 -0.0002 0.8299 0.0004 -0.3754 0.0000 -0.3742 0.0154 -0.0945 0.0226 0.0441 0.0884 79. (0.00267) RY ( 2) O 3 s( 17.95%)p 4.13( 74.09%)d 0.44( 7.96%) 0.0000 0.0146 0.4201 0.0532 0.0012 -0.0545 0.0069 0.6112 -0.0099 -0.6035 -0.1693 -0.1483 -0.1632 -0.0480 -0.0033 80. (0.00082) RY ( 3) O 3 s( 77.70%)p 0.26( 20.15%)d 0.03( 2.15%) 0.0000 -0.0016 0.8810 -0.0280 0.0087 -0.0772 -0.0013 -0.2894 -0.0011 0.3343 -0.0166 0.0525 -0.0268 -0.1331 0.0048 81. (0.00041) RY ( 4) O 3 s( 1.12%)p59.23( 66.35%)d29.05( 32.53%) 0.0000 0.0038 0.0137 0.1049 0.0074 0.4207 0.0054 0.4682 0.0078 0.5169 -0.2886 0.1638 -0.1590 0.2508 0.3564 82. (0.00010) RY ( 5) O 3 s( 0.26%)p 2.16( 0.56%)d99.99( 99.19%) 83. (0.00005) RY ( 6) O 3 s( 21.32%)p 0.53( 11.33%)d 3.16( 67.35%) 84. (0.00003) RY ( 7) O 3 s( 6.65%)p 0.38( 2.55%)d13.66( 90.81%) 85. (0.00002) RY ( 8) O 3 s( 43.35%)p 0.19( 8.22%)d 1.12( 48.43%) 86. (0.00001) RY ( 9) O 3 s( 2.76%)p 7.00( 19.30%)d28.29( 77.95%) 87. (0.00000) RY (10) O 3 s( 27.86%)p 0.04( 0.98%)d 2.55( 71.16%) 88. (0.00380) RY ( 1) C 4 s( 3.97%)p22.15( 87.99%)d 2.03( 8.04%) 0.0000 -0.0238 0.1956 -0.0295 -0.0347 -0.5566 -0.0309 -0.6667 0.0021 0.3512 -0.1733 -0.0366 0.0116 0.1659 0.1463 89. (0.00307) RY ( 2) C 4 s( 5.16%)p15.91( 82.16%)d 2.45( 12.67%) 0.0000 0.0197 0.2206 0.0509 0.0260 -0.5188 -0.0201 0.1850 0.0427 -0.7179 -0.2105 0.0578 -0.2732 0.0560 0.0356 90. (0.00132) RY ( 3) C 4 s( 19.30%)p 0.13( 2.47%)d 4.05( 78.23%) 0.0000 0.0064 0.4389 0.0167 -0.0045 -0.0138 0.0122 0.1520 0.0318 -0.0154 0.0912 -0.5963 0.3181 -0.3579 0.4349 91. (0.00077) RY ( 4) C 4 s( 0.22%)p99.99( 51.00%)d99.99( 48.79%) 0.0000 -0.0073 -0.0118 0.0444 -0.0210 0.4292 0.0005 -0.4538 -0.0247 -0.3445 0.0537 0.2909 -0.1349 -0.0512 0.6161 92. (0.00037) RY ( 5) C 4 s( 33.40%)p 0.51( 16.94%)d 1.49( 49.66%) 0.0000 -0.0017 0.5619 -0.1351 0.0122 0.1434 0.0119 -0.3083 0.0119 -0.2310 0.3606 0.1950 0.2336 -0.0935 -0.5150 93. (0.00025) RY ( 6) C 4 s( 11.00%)p 0.88( 9.68%)d 7.21( 79.33%) 0.0000 -0.0022 0.2995 -0.1424 0.0152 0.1873 0.0021 -0.0052 0.0068 0.2478 -0.3501 0.0086 -0.6397 -0.4934 -0.1337 94. (0.00015) RY ( 7) C 4 s( 8.62%)p 3.10( 26.73%)d 7.50( 64.65%) 0.0000 -0.0062 -0.1620 0.2447 0.0042 0.2642 0.0082 -0.3607 0.0320 -0.2575 -0.1324 -0.6740 -0.1869 0.2141 -0.3065 95. (0.00009) RY ( 8) C 4 s( 21.49%)p 0.75( 16.07%)d 2.91( 62.45%) 96. (0.00001) RY ( 9) C 4 s( 51.08%)p 0.01( 0.56%)d 0.95( 48.36%) 97. (0.00001) RY (10) C 4 s( 45.80%)p 0.15( 6.87%)d 1.03( 47.33%) 98. (0.00357) RY ( 1) C 5 s( 3.36%)p26.70( 89.78%)d 2.04( 6.86%) 0.0000 -0.0117 0.1829 0.0068 0.0013 -0.0246 -0.0090 -0.0610 -0.0316 -0.9446 -0.0252 -0.2413 -0.0617 0.0672 -0.0377 99. (0.00121) RY ( 2) C 5 s( 1.18%)p66.38( 78.59%)d17.08( 20.23%) 0.0000 0.0150 0.1069 -0.0135 0.0122 0.8532 -0.0008 0.2400 0.0009 0.0128 0.0264 -0.0504 0.1052 0.4163 0.1210 100. (0.00082) RY ( 3) C 5 s( 0.15%)p99.99( 87.42%)d80.16( 12.42%) 0.0000 -0.0015 0.0393 0.0018 -0.0003 -0.1832 -0.0165 0.9154 0.0028 -0.0485 -0.2683 -0.0272 0.1363 -0.1532 -0.0974 101. (0.00037) RY ( 4) C 5 s( 84.01%)p 0.04( 3.46%)d 0.15( 12.53%) 0.0000 -0.0010 0.9032 -0.1562 0.0093 -0.1514 0.0006 -0.0458 0.0105 0.0970 0.0113 0.3224 0.1010 0.1005 0.0301 102. (0.00017) RY ( 5) C 5 s( 4.50%)p 1.37( 6.16%)d19.84( 89.33%) 0.0000 0.0071 0.1766 -0.1175 -0.0076 0.2014 0.0002 0.1171 -0.0060 0.0851 0.0391 -0.0886 -0.8870 -0.2835 -0.1296 103. (0.00013) RY ( 6) C 5 s( 5.89%)p 1.54( 9.06%)d14.45( 85.05%) 0.0000 0.0081 0.1757 -0.1671 -0.0102 0.2312 -0.0015 -0.1493 -0.0151 0.1206 0.0185 -0.4512 0.3671 -0.4228 -0.5771 104. (0.00008) RY ( 7) C 5 s( 0.27%)p25.17( 6.68%)d99.99( 93.05%) 105. (0.00003) RY ( 8) C 5 s( 8.60%)p 1.88( 16.19%)d 8.74( 75.20%) 106. (0.00001) RY ( 9) C 5 s( 7.29%)p 0.16( 1.17%)d12.55( 91.53%) 107. (0.00000) RY (10) C 5 s( 84.77%)p 0.02( 1.72%)d 0.16( 13.51%) 108. (0.00432) RY ( 1) C 6 s( 3.69%)p24.41( 90.18%)d 1.66( 6.13%) 0.0000 -0.0177 0.1913 0.0039 -0.0272 -0.7042 0.0245 0.6089 0.0056 0.1837 0.1554 -0.1056 0.0547 0.1006 0.1135 109. (0.00139) RY ( 2) C 6 s( 1.05%)p73.45( 77.03%)d20.90( 21.92%) 0.0000 0.0158 0.1004 0.0124 -0.0018 -0.2639 -0.0038 -0.5311 0.0111 0.6469 -0.1912 -0.3071 -0.2706 -0.0201 0.1215 110. (0.00081) RY ( 3) C 6 s( 0.07%)p99.99( 92.90%)d99.44( 7.03%) 0.0000 0.0017 0.0245 0.0102 -0.0148 0.5833 -0.0118 0.4828 -0.0103 0.5960 0.0986 -0.0955 -0.1284 0.0468 -0.1811 111. (0.00034) RY ( 4) C 6 s( 77.67%)p 0.02( 1.86%)d 0.26( 20.47%) 0.0000 0.0000 0.8687 0.1488 0.0083 0.0784 -0.0092 0.0099 0.0025 -0.1103 -0.1473 0.1790 -0.1542 -0.3389 -0.1112 112. (0.00016) RY ( 5) C 6 s( 1.60%)p 1.12( 1.79%)d60.20( 96.60%) 0.0000 0.0008 0.1132 0.0568 -0.0003 -0.0682 -0.0010 -0.0870 -0.0020 -0.0753 0.0632 0.3025 -0.4675 0.7579 -0.2787 113. (0.00009) RY ( 6) C 6 s( 3.50%)p 2.14( 7.48%)d25.42( 89.02%) 114. (0.00006) RY ( 7) C 6 s( 14.43%)p 0.87( 12.58%)d 5.06( 72.99%) 115. (0.00003) RY ( 8) C 6 s( 4.43%)p 1.81( 8.01%)d19.78( 87.56%) 116. (0.00001) RY ( 9) C 6 s( 13.00%)p 0.33( 4.33%)d 6.36( 82.67%) 117. (0.00000) RY (10) C 6 s( 80.62%)p 0.05( 4.05%)d 0.19( 15.33%) 118. (0.00098) RY ( 1) H 7 s(100.00%) -0.0014 1.0000 119. (0.00204) RY ( 1) H 8 s(100.00%) -0.0040 1.0000 120. (0.00207) RY ( 1) H 9 s(100.00%) -0.0034 1.0000 121. (0.00120) RY ( 1) H 10 s(100.00%) -0.0017 1.0000 122. (0.00246) RY ( 1) H 11 s(100.00%) -0.0063 1.0000 123. (0.00087) RY ( 1) H 12 s(100.00%) -0.0018 1.0000 124. (0.00153) RY ( 1)Br 13 s( 18.86%)p 2.70( 50.96%)d 1.60( 30.17%) 0.0000 0.0000 0.0000 0.0149 0.4161 -0.1236 0.0032 0.0016 0.0000 0.0000 0.0503 -0.5390 0.0000 0.0000 0.0060 0.0952 0.0000 0.0000 -0.0397 0.4537 0.0000 0.2050 0.0000 -0.4447 0.0000 -0.1552 0.0000 0.1787 0.0000 -0.0768 125. (0.00092) RY ( 2)Br 13 s( 0.09%)p99.99( 31.71%)d99.99( 68.20%) 0.0000 0.0000 0.0000 0.0017 0.0300 -0.0037 0.0001 0.0000 0.0000 0.0000 0.0059 -0.2922 0.0000 0.0000 -0.0042 0.3689 0.0000 0.0000 -0.0015 -0.3091 0.0000 -0.4643 0.0000 0.0000 0.0000 0.3182 0.0000 0.1957 0.0000 -0.5718 126. (0.00060) RY ( 3)Br 13 s( 3.64%)p 4.73( 17.23%)d21.75( 79.14%) 0.0000 0.0000 0.0000 0.0026 0.1899 0.0127 0.0121 0.0024 0.0000 0.0000 0.0073 0.1182 0.0000 0.0000 -0.0064 0.2700 0.0000 0.0000 -0.0131 0.2918 0.0000 -0.5553 0.0000 -0.1590 0.0000 0.3502 0.0000 -0.1856 0.0000 0.5484 127. (0.00015) RY ( 4)Br 13 s( 19.30%)p 1.81( 34.95%)d 2.37( 45.75%) 0.0000 0.0000 0.0000 -0.0011 0.4284 0.0943 0.0243 0.0030 0.0000 0.0000 0.0012 -0.4040 0.0000 0.0000 -0.0029 -0.3817 0.0000 0.0000 -0.0064 -0.2012 0.0000 -0.1337 0.0000 0.5415 0.0000 0.0435 0.0000 0.2302 0.0000 0.3025 128. (0.00006) RY ( 5)Br 13 s( 2.00%)p 2.17( 4.35%)d46.73( 93.64%) 129. (0.00006) RY ( 6)Br 13 s( 39.54%)p 0.87( 34.42%)d 0.66( 26.04%) 130. (0.00004) RY ( 7)Br 13 s( 3.43%)p 4.31( 14.77%)d23.85( 81.80%) 131. (0.00001) RY ( 8)Br 13 s( 48.57%)p 0.49( 23.86%)d 0.57( 27.57%) 132. (0.00001) RY ( 9)Br 13 s( 65.44%)p 0.28( 18.30%)d 0.25( 16.25%) 133. (0.00000) RY (10)Br 13 s( 0.78%)p88.38( 68.88%)d38.94( 30.34%) 134. (0.00000) RY (11)Br 13 s( 99.64%)p 0.00( 0.16%)d 0.00( 0.20%) 135. (0.00000) RY (12)Br 13 s( 98.63%)p 0.01( 0.85%)d 0.01( 0.52%) 136. (0.00129) RY ( 1) H 14 s(100.00%) -0.0042 1.0000 137. (0.00214) RY ( 1) H 15 s(100.00%) -0.0040 1.0000 138. (0.00136) RY ( 1) H 16 s(100.00%) -0.0020 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 21. LP ( 1) O 3 -- -- 57.6 284.4 -- -- -- -- 22. LP ( 2) O 3 -- -- 59.1 155.1 -- -- -- -- 24. LP ( 2)Br 13 -- -- 47.4 313.4 -- -- -- -- 25. LP ( 3)Br 13 -- -- 64.6 69.7 -- -- -- -- 26. BD ( 1) C 1- C 2 80.2 301.7 81.2 303.0 1.6 101.5 120.7 1.9 27. BD ( 1) C 1- C 6 149.4 185.6 149.9 182.8 1.5 30.5 8.5 1.5 30. BD ( 1) C 2- O 3 95.3 237.9 97.8 238.5 2.6 85.5 55.9 2.1 31. BD ( 1) C 2-Br 13 128.1 359.6 130.6 355.0 4.3 -- -- -- 33. BD ( 1) O 3- C 4 149.1 191.3 -- -- -- 31.1 13.6 1.2 34. BD ( 1) C 4- C 5 100.2 127.5 99.2 128.2 1.1 -- -- -- 37. BD ( 1) C 5- C 6 88.0 58.6 89.3 59.8 1.7 92.8 237.1 1.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 21. LP ( 1) O 3 42. BD*( 1) C 1- C 2 4.40 0.84 0.054 21. LP ( 1) O 3 48. BD*( 1) C 2- H 14 2.04 0.96 0.039 21. LP ( 1) O 3 50. BD*( 1) C 4- C 5 2.83 0.85 0.044 21. LP ( 1) O 3 52. BD*( 1) C 4- H 12 1.58 0.94 0.034 21. LP ( 1) O 3 68. RY ( 1) C 2 3.55 1.15 0.057 21. LP ( 1) O 3 89. RY ( 2) C 4 2.02 1.26 0.045 22. LP ( 2) O 3 42. BD*( 1) C 1- C 2 3.33 0.68 0.043 22. LP ( 2) O 3 47. BD*( 1) C 2-Br 13 26.90 0.34 0.085 22. LP ( 2) O 3 50. BD*( 1) C 4- C 5 3.12 0.70 0.042 22. LP ( 2) O 3 51. BD*( 1) C 4- H 11 5.88 0.77 0.060 22. LP ( 2) O 3 70. RY ( 3) C 2 1.27 1.41 0.038 22. LP ( 2) O 3 71. RY ( 4) C 2 1.24 1.75 0.042 22. LP ( 2) O 3 90. RY ( 3) C 4 1.00 2.19 0.042 24. LP ( 2)Br 13 42. BD*( 1) C 1- C 2 1.41 0.62 0.026 24. LP ( 2)Br 13 44. BD*( 1) C 1- H 15 0.62 0.69 0.019 24. LP ( 2)Br 13 48. BD*( 1) C 2- H 14 0.86 0.74 0.023 24. LP ( 2)Br 13 57. BD*( 1) C 6- H 8 0.64 0.72 0.019 25. LP ( 3)Br 13 46. BD*( 1) C 2- O 3 4.40 0.60 0.046 25. LP ( 3)Br 13 51. BD*( 1) C 4- H 11 0.75 0.71 0.021 25. LP ( 3)Br 13 68. RY ( 1) C 2 0.63 0.94 0.022 26. BD ( 1) C 1- C 2 43. BD*( 1) C 1- C 6 0.52 0.94 0.020 26. BD ( 1) C 1- C 2 45. BD*( 1) C 1- H 16 0.56 1.02 0.021 26. BD ( 1) C 1- C 2 56. BD*( 1) C 6- H 7 1.45 1.02 0.034 26. BD ( 1) C 1- C 2 78. RY ( 1) O 3 0.59 1.67 0.028 26. BD ( 1) C 1- C 2 108. RY ( 1) C 6 1.07 1.63 0.037 27. BD ( 1) C 1- C 6 45. BD*( 1) C 1- H 16 0.56 0.98 0.021 27. BD ( 1) C 1- C 6 48. BD*( 1) C 2- H 14 1.61 1.00 0.036 27. BD ( 1) C 1- C 6 55. BD*( 1) C 5- H 10 1.71 0.97 0.036 27. BD ( 1) C 1- C 6 98. RY ( 1) C 5 1.03 1.59 0.036 28. BD ( 1) C 1- H 15 47. BD*( 1) C 2-Br 13 6.35 0.49 0.050 28. BD ( 1) C 1- H 15 57. BD*( 1) C 6- H 8 2.43 0.93 0.042 29. BD ( 1) C 1- H 16 46. BD*( 1) C 2- O 3 4.29 0.81 0.053 29. BD ( 1) C 1- H 16 53. BD*( 1) C 5- C 6 2.62 0.85 0.042 29. BD ( 1) C 1- H 16 70. RY ( 3) C 2 0.54 1.57 0.026 29. BD ( 1) C 1- H 16 109. RY ( 2) C 6 0.55 1.45 0.025 30. BD ( 1) C 2- O 3 45. BD*( 1) C 1- H 16 0.86 1.25 0.029 30. BD ( 1) C 2- O 3 52. BD*( 1) C 4- H 12 0.67 1.25 0.026 30. BD ( 1) C 2- O 3 88. RY ( 1) C 4 1.34 1.89 0.045 31. BD ( 1) C 2-Br 13 44. BD*( 1) C 1- H 15 2.50 0.89 0.042 31. BD ( 1) C 2-Br 13 46. BD*( 1) C 2- O 3 0.51 0.80 0.018 31. BD ( 1) C 2-Br 13 47. BD*( 1) C 2-Br 13 0.76 0.48 0.017 31. BD ( 1) C 2-Br 13 78. RY ( 1) O 3 0.73 1.57 0.030 32. BD ( 1) C 2- H 14 43. BD*( 1) C 1- C 6 2.58 0.89 0.043 32. BD ( 1) C 2- H 14 49. BD*( 1) O 3- C 4 3.83 0.79 0.049 32. BD ( 1) C 2- H 14 59. RY ( 2) C 1 0.62 1.28 0.025 32. BD ( 1) C 2- H 14 79. RY ( 2) O 3 0.99 1.62 0.036 33. BD ( 1) O 3- C 4 48. BD*( 1) C 2- H 14 1.54 1.19 0.038 33. BD ( 1) O 3- C 4 55. BD*( 1) C 5- H 10 1.09 1.16 0.032 33. BD ( 1) O 3- C 4 68. RY ( 1) C 2 1.36 1.38 0.039 33. BD ( 1) O 3- C 4 69. RY ( 2) C 2 0.81 1.85 0.035 34. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 7 1.68 1.00 0.036 34. BD ( 1) C 4- C 5 78. RY ( 1) O 3 0.51 1.65 0.026 34. BD ( 1) C 4- C 5 108. RY ( 1) C 6 1.02 1.60 0.036 35. BD ( 1) C 4- H 11 54. BD*( 1) C 5- H 9 2.48 0.93 0.043 35. BD ( 1) C 4- H 11 78. RY ( 1) O 3 0.59 1.60 0.027 35. BD ( 1) C 4- H 11 98. RY ( 1) C 5 0.56 1.56 0.026 36. BD ( 1) C 4- H 12 46. BD*( 1) C 2- O 3 2.73 0.83 0.042 36. BD ( 1) C 4- H 12 53. BD*( 1) C 5- C 6 2.78 0.87 0.044 36. BD ( 1) C 4- H 12 79. RY ( 2) O 3 0.66 1.59 0.029 36. BD ( 1) C 4- H 12 99. RY ( 2) C 5 0.52 1.43 0.024 37. BD ( 1) C 5- C 6 45. BD*( 1) C 1- H 16 1.77 0.97 0.037 37. BD ( 1) C 5- C 6 52. BD*( 1) C 4- H 12 1.62 0.98 0.036 37. BD ( 1) C 5- C 6 58. RY ( 1) C 1 0.94 1.54 0.034 37. BD ( 1) C 5- C 6 88. RY ( 1) C 4 0.86 1.62 0.033 38. BD ( 1) C 5- H 9 51. BD*( 1) C 4- H 11 2.46 0.92 0.042 38. BD ( 1) C 5- H 9 57. BD*( 1) C 6- H 8 2.42 0.93 0.042 39. BD ( 1) C 5- H 10 43. BD*( 1) C 1- C 6 2.72 0.85 0.043 39. BD ( 1) C 5- H 10 49. BD*( 1) O 3- C 4 4.65 0.75 0.053 40. BD ( 1) C 6- H 7 42. BD*( 1) C 1- C 2 3.10 0.83 0.045 40. BD ( 1) C 6- H 7 50. BD*( 1) C 4- C 5 2.76 0.85 0.043 41. BD ( 1) C 6- H 8 44. BD*( 1) C 1- H 15 2.58 0.90 0.043 41. BD ( 1) C 6- H 8 54. BD*( 1) C 5- H 9 2.50 0.91 0.043 41. BD ( 1) C 6- H 8 58. RY ( 1) C 1 0.56 1.48 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H9OBr) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20139 2. CR ( 1) C 2 2.00000 -10.29377 3. CR ( 1) O 3 2.00000 -19.18005 4. CR ( 1) C 4 2.00000 -10.24188 5. CR ( 1) C 5 2.00000 -10.19591 6. CR ( 1) C 6 2.00000 -10.19453 7. CR ( 1)Br 13 2.00000 -50.35827 8. CR ( 2)Br 13 2.00000 -475.33234 9. CR ( 3)Br 13 1.99990 -27.55424 10. CR ( 4)Br 13 2.00000 -22.99148 11. CR ( 5)Br 13 1.99998 -39.86654 12. CR ( 6)Br 13 2.00000 -22.98537 13. CR ( 7)Br 13 1.99999 -39.86388 14. CR ( 8)Br 13 2.00000 -22.98878 15. CR ( 9)Br 13 1.99999 -39.86537 16. CR (10)Br 13 2.00000 -2.61312 17. CR (11)Br 13 1.99999 -2.61629 18. CR (12)Br 13 2.00000 -2.61067 19. CR (13)Br 13 2.00000 -2.61314 20. CR (14)Br 13 2.00000 -2.61356 21. LP ( 1) O 3 1.96009 -0.47519 42(v),68(v),50(v),48(v) 89(v),52(v) 22. LP ( 2) O 3 1.84786 -0.32106 47(v),51(v),42(v),50(v) 70(v),71(v),90(v) 23. LP ( 1)Br 13 1.99711 -0.66936 24. LP ( 2)Br 13 1.98347 -0.26219 42(v),48(v),57(r),44(r) 25. LP ( 3)Br 13 1.97040 -0.26179 46(v),51(r),68(v) 26. BD ( 1) C 1- C 2 1.98913 -0.56619 56(v),108(v),78(v),45(g) 43(g) 27. BD ( 1) C 1- C 6 1.98391 -0.52125 55(v),48(v),98(v),45(g) 28. BD ( 1) C 1- H 15 1.96616 -0.47422 47(v),57(v) 29. BD ( 1) C 1- H 16 1.97857 -0.47721 46(v),53(v),109(v),70(v) 30. BD ( 1) C 2- O 3 1.99166 -0.78957 88(v),45(v),52(v) 31. BD ( 1) C 2-Br 13 1.98564 -0.46359 44(v),47(g),78(v),46(g) 32. BD ( 1) C 2- H 14 1.98154 -0.52002 49(v),43(v),79(v),59(v) 33. BD ( 1) O 3- C 4 1.98819 -0.70892 48(v),68(v),55(v),69(v) 34. BD ( 1) C 4- C 5 1.99024 -0.53949 56(v),108(v),78(v) 35. BD ( 1) C 4- H 11 1.98690 -0.48893 54(v),78(v),98(v) 36. BD ( 1) C 4- H 12 1.98433 -0.49183 53(v),46(v),79(v),99(v) 37. BD ( 1) C 5- C 6 1.98389 -0.51743 45(v),52(v),58(v),88(v) 38. BD ( 1) C 5- H 9 1.98243 -0.47057 51(v),57(v) 39. BD ( 1) C 5- H 10 1.97683 -0.47358 49(v),43(v) 40. BD ( 1) C 6- H 7 1.98189 -0.46955 42(v),50(v) 41. BD ( 1) C 6- H 8 1.98177 -0.46530 44(v),54(v),58(v) ------ non-Lewis ---------------------------------- 42. BD*( 1) C 1- C 2 0.03392 0.36177 43. BD*( 1) C 1- C 6 0.01363 0.37413 44. BD*( 1) C 1- H 15 0.01734 0.43106 45. BD*( 1) C 1- H 16 0.01098 0.45690 46. BD*( 1) C 2- O 3 0.03657 0.33521 47. BD*( 1) C 2-Br 13 0.14764 0.01570 48. BD*( 1) C 2- H 14 0.01924 0.48280 49. BD*( 1) O 3- C 4 0.02642 0.27234 50. BD*( 1) C 4- C 5 0.02145 0.37698 51. BD*( 1) C 4- H 11 0.02575 0.44585 52. BD*( 1) C 4- H 12 0.01225 0.46199 53. BD*( 1) C 5- C 6 0.01391 0.37403 54. BD*( 1) C 5- H 9 0.01477 0.44237 55. BD*( 1) C 5- H 10 0.01070 0.44800 56. BD*( 1) C 6- H 7 0.01035 0.45685 57. BD*( 1) C 6- H 8 0.01602 0.45476 58. RY ( 1) C 1 0.00362 1.01881 59. RY ( 2) C 1 0.00158 0.75884 60. RY ( 3) C 1 0.00087 0.98150 61. RY ( 4) C 1 0.00054 1.61940 62. RY ( 5) C 1 0.00024 1.99384 63. RY ( 6) C 1 0.00016 1.89820 64. RY ( 7) C 1 0.00013 1.87310 65. RY ( 8) C 1 0.00007 2.12296 66. RY ( 9) C 1 0.00001 2.17434 67. RY (10) C 1 0.00001 3.73116 68. RY ( 1) C 2 0.00951 0.67383 69. RY ( 2) C 2 0.00433 1.13904 70. RY ( 3) C 2 0.00297 1.08995 71. RY ( 4) C 2 0.00269 1.42806 72. RY ( 5) C 2 0.00107 2.09140 73. RY ( 6) C 2 0.00049 1.79386 74. RY ( 7) C 2 0.00034 2.14757 75. RY ( 8) C 2 0.00014 1.92969 76. RY ( 9) C 2 0.00010 1.84204 77. RY (10) C 2 0.00001 3.90146 78. RY ( 1) O 3 0.00304 1.10837 79. RY ( 2) O 3 0.00267 1.10277 80. RY ( 3) O 3 0.00082 1.83714 81. RY ( 4) O 3 0.00041 2.02704 82. RY ( 5) O 3 0.00010 1.98866 83. RY ( 6) O 3 0.00005 2.40114 84. RY ( 7) O 3 0.00003 2.10895 85. RY ( 8) O 3 0.00002 2.76171 86. RY ( 9) O 3 0.00001 2.00188 87. RY (10) O 3 0.00000 2.48435 88. RY ( 1) C 4 0.00380 1.10023 89. RY ( 2) C 4 0.00307 0.78328 90. RY ( 3) C 4 0.00132 1.86538 91. RY ( 4) C 4 0.00077 1.36017 92. RY ( 5) C 4 0.00037 1.68369 93. RY ( 6) C 4 0.00025 1.96495 94. RY ( 7) C 4 0.00015 1.83918 95. RY ( 8) C 4 0.00009 1.65684 96. RY ( 9) C 4 0.00001 3.16901 97. RY (10) C 4 0.00001 2.73275 98. RY ( 1) C 5 0.00357 1.07039 99. RY ( 2) C 5 0.00121 0.93624 100. RY ( 3) C 5 0.00082 0.81022 101. RY ( 4) C 5 0.00037 1.73995 102. RY ( 5) C 5 0.00017 1.88334 103. RY ( 6) C 5 0.00013 2.00483 104. RY ( 7) C 5 0.00008 2.11048 105. RY ( 8) C 5 0.00003 1.92348 106. RY ( 9) C 5 0.00001 1.97026 107. RY (10) C 5 0.00000 3.76232 108. RY ( 1) C 6 0.00432 1.06399 109. RY ( 2) C 6 0.00139 0.97728 110. RY ( 3) C 6 0.00081 0.74114 111. RY ( 4) C 6 0.00034 1.78064 112. RY ( 5) C 6 0.00016 1.86978 113. RY ( 6) C 6 0.00009 2.14601 114. RY ( 7) C 6 0.00006 2.24168 115. RY ( 8) C 6 0.00003 1.97088 116. RY ( 9) C 6 0.00001 1.82723 117. RY (10) C 6 0.00000 3.64437 118. RY ( 1) H 7 0.00098 0.64355 119. RY ( 1) H 8 0.00204 0.68130 120. RY ( 1) H 9 0.00207 0.65945 121. RY ( 1) H 10 0.00120 0.64396 122. RY ( 1) H 11 0.00246 0.67049 123. RY ( 1) H 12 0.00087 0.60912 124. RY ( 1)Br 13 0.00153 0.58426 125. RY ( 2)Br 13 0.00092 0.59449 126. RY ( 3)Br 13 0.00060 0.60401 127. RY ( 4)Br 13 0.00015 0.72577 128. RY ( 5)Br 13 0.00006 0.63048 129. RY ( 6)Br 13 0.00006 0.75488 130. RY ( 7)Br 13 0.00004 0.73693 131. RY ( 8)Br 13 0.00001 2.32618 132. RY ( 9)Br 13 0.00001 1.30976 133. RY (10)Br 13 0.00000 0.95269 134. RY (11)Br 13 0.00000 44.68993 135. RY (12)Br 13 0.00000 35.71826 136. RY ( 1) H 14 0.00129 0.56473 137. RY ( 1) H 15 0.00214 0.66392 138. RY ( 1) H 16 0.00136 0.64523 ------------------------------- Total Lewis 81.49182 ( 99.3803%) Valence non-Lewis 0.43094 ( 0.5255%) Rydberg non-Lewis 0.07724 ( 0.0942%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 13 3 END BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2633349 words of 99930434 available 35 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 35 bonding pattern(s); 5 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 8.81 kcal/mol for reference 2 Delocalization list threshold set to 7.14 kcal/mol for reference 3 Delocalization list threshold set to 13.07 kcal/mol for reference 4 Delocalization list threshold set to 4.67 kcal/mol for reference 5 Reference 1: rho*=0.50818, f(w)=0.90958 converged after 53 iterations Reference 2: rho*=1.14065, f(w)=0.89110 converged after 15 iterations Reference 3: rho*=1.12176, f(w)=0.88186 converged after 14 iterations Reference 4: rho*=1.28785, f(w)=0.90158 converged after 23 iterations Reference 5: rho*=1.16954, f(w)=0.90574 converged after 13 iterations Multi-ref( 5): D(W)=0.03467, F(W)=0.03144 converged after 229 iterations 4 reference structures have low weight (<35.0% of 62.2%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.50818 0.02073 0.90958 0.93733 0.93733 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 3. O 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. Br 0 1 0 0 0 0 0 0 0 0 0 0 3 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 76.93 2 6.42 C 2- O 3, ( C 2-Br 13), ( O 3), Br 13 3 1.32 ( C 2- O 3), C 2-Br 13, O 3, (Br 13) 4 1.14 C 1- C 2, ( C 1- H 15), ( C 2-Br 13), Br 13 5 0.95 O 3- C 4, ( C 4- H 11), ( O 3), H 11 6 0.76 ( C 1- C 2), C 2-Br 13, C 1, (Br 13) 7 0.76 ( O 3- C 4), C 4- C 5, ( C 5- H 10), O 3 8 (2) 0.71 O 3- C 4, ( C 4- C 5), ( O 3), C 5 9 0.61 C 1- C 6, ( C 1- H 16), ( C 5- C 6), H 16 10 (2) 0.60 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 11 0.59 C 2- O 3, ( C 2- H 14), ( O 3- C 4), C 4 12 0.54 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 9 13 0.54 O 3- C 4, ( C 4- H 12), ( O 3), H 12 14 0.52 C 1- C 2, ( C 1- H 15), ( C 2-Br 13), H 15 15 0.51 C 1- C 6, ( C 1- H 16), ( C 5- C 6), C 5 16 0.47 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 8 17 0.47 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 15 18 0.43 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 19 0.42 C 2- O 3, ( C 2- H 14), ( O 3), H 14 20 0.41 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 11 21 0.41 C 1- C 2, ( C 1- H 16), ( C 2- O 3), O 3 22 0.40 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 23 0.40 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 24 0.38 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 25 0.37 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 26 0.36 C 1- C 2, ( C 1- C 6), ( C 2- H 14), H 14 27 0.36 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 28 0.35 C 4- C 5, ( C 4- H 12), ( C 5- C 6), C 6 29 0.32 C 1- C 2, ( C 1- C 6), ( C 2- H 14), C 6 30 0.32 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 31 0.32 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 32 0.28 ( C 2- O 3), O 3- C 4, ( C 4- H 12), C 2 33 0.26 ( O 3- C 4), C 4- C 5, ( C 5- H 10), H 10 34 0.25 C 2- O 3, ( C 2- H 14), ( O 3- C 4), H 14 35 0.14 C 4- C 5, ( C 4- H 12), ( C 5- C 6), H 12 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0175 1.0062 0.0000 0.0000 0.0000 1.0141 0.0000 0.0000 0.0000 c --- 0.9722 0.0000 0.0000 0.0000 0.9705 0.0000 0.0000 0.0000 i --- 0.0340 0.0000 0.0000 0.0000 0.0436 0.0000 0.0000 0.0000 2. C t 1.0062 0.0068 1.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9722 --- 0.6392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0340 --- 0.4236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.0628 1.9284 1.0062 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6392 --- 0.6144 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4236 --- 0.3918 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0062 0.0102 1.0100 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6144 --- 0.9758 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3918 --- 0.0343 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0100 0.0122 1.0059 0.0000 0.0000 0.9833 c 0.0000 0.0000 0.0000 0.9758 --- 0.9782 0.0000 0.0000 0.7483 i 0.0000 0.0000 0.0000 0.0343 --- 0.0278 0.0000 0.0000 0.2350 6. C t 1.0141 0.0000 0.0000 0.0000 1.0059 0.0067 0.9849 0.9834 0.0000 c 0.9705 0.0000 0.0000 0.0000 0.9782 --- 0.7407 0.7357 0.0000 i 0.0436 0.0000 0.0000 0.0000 0.0278 --- 0.2442 0.2477 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9849 0.0068 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7407 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2442 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0087 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7357 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2477 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9833 0.0000 0.0000 0.0000 0.0086 c 0.0000 0.0000 0.0000 0.0000 0.7483 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2350 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9825 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7392 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2433 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7487 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2322 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7509 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2361 0.0000 0.0000 0.0000 0.0000 0.0000 13. Br t 0.0000 0.9400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9739 0.9848 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7341 0.7255 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2398 0.2593 2. C t 0.0000 0.0000 0.0000 0.9400 0.9806 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7843 0.7203 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1557 0.2603 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9810 0.9870 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7487 0.7509 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2322 0.2361 0.0000 0.0000 0.0000 0.0000 5. C t 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0067 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. Br t 0.0000 0.0000 0.0000 3.0548 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0103 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9790 3.4023 0.5767 2. C 3.9896 3.1160 0.8736 3. O 2.0690 1.2536 0.8154 4. C 3.9842 3.0898 0.8944 5. C 3.9817 3.4414 0.5403 6. C 3.9883 3.4250 0.5633 7. H 0.9849 0.7407 0.2442 8. H 0.9834 0.7357 0.2477 9. H 0.9833 0.7483 0.2350 10. H 0.9825 0.7392 0.2433 11. H 0.9810 0.7487 0.2322 12. H 0.9870 0.7509 0.2361 13. Br 0.9400 0.7843 0.1557 14. H 0.9806 0.7203 0.2603 15. H 0.9739 0.7341 0.2398 16. H 0.9848 0.7255 0.2593 $NRTSTR STR ! Wgt = 76.93% LONE 3 2 13 3 END BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END END $END Maximum scratch memory used by NBO was 2858449 words Maximum scratch memory used by G09NBO was 107034 words Read Unf file /scratch/webmo-13362/152945/Gau-1977.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H9OBr ax C1 NAtoms= 16 NBasis= 138 NBsUse= 138 ICharg= 0 Multip= 1 NE= 82 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -2842.88634069 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C5H9Br1O1\BESSELMAN\05-Sep-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C5H9OBr ax C1\\0,1\C\C,1,1.525412991\O,2,1.369337311,1,114.6317323\ C,3,1.441067206,2,115.5519939,1,52.23691779,0\C,4,1.526935304,3,111.99 96933,2,-54.51916658,0\C,1,1.53369536,2,111.579016,3,-49.97563103,0\H, 6,1.095759418,1,110.1226694,2,172.1139659,0\H,6,1.096474805,1,109.0198 603,2,-70.38039155,0\H,5,1.098187204,6,109.8663727,1,67.57183848,0\H,5 ,1.097004897,6,111.0999688,1,-173.9517731,0\H,4,1.097716862,3,107.8881 719,2,68.03749311,0\H,4,1.092414329,3,104.7012851,2,-176.2376036,0\Br, 2,2.071191875,1,107.8585354,6,73.9297249,0\H,2,1.088271189,1,113.68584 64,6,-174.2317479,0\H,1,1.100550998,2,106.1664048,3,69.39717225,0\H,1, 1.093373931,2,109.6750267,3,-174.5660951,0\\Version=EM64L-G09RevD.01\S tate=1-A\HF=-2842.8863407\RMSD=5.471e-09\Dipole=0.7029045,-0.3432836,- 0.8434803\Quadrupole=0.557651,0.313237,-0.870888,2.0969176,-0.0016685, 0.6886929\PG=C01 [X(C5H9Br1O1)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 1 minutes 32.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 08:02:46 2017.