Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/366783/Gau-18783.inp" -scrdir="/scratch/webmo-13362/366783/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18784. 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 14-Apr-2019 ****************************************** %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; ---------------------------------------------- C6H10 TS ring breaking s-cis,E,E-2,4-hexadiene ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 H 5 B5 4 A4 1 D3 0 H 5 B6 4 A5 1 D4 0 H 5 B7 4 A6 1 D5 0 H 4 B8 1 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 3 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 Variables: B1 1.43149 B2 1.37407 B3 2.15975 B4 1.5096 B5 1.09656 B6 1.10156 B7 1.09515 B8 1.08576 B9 1.09068 B10 1.09068 B11 1.08576 B12 1.5096 B13 1.09656 B14 1.10156 B15 1.09515 A1 104.84855 A2 73.38214 A3 133.13406 A4 111.07368 A5 110.99689 A6 112.23807 A7 84.70511 A8 129.0767 A9 129.0767 A10 116.29366 A11 124.41594 A12 111.07368 A13 110.99689 A14 112.23807 D1 -12.96249 D2 134.45799 D3 54.73886 D4 173.04078 D5 -66.29441 D6 -106.92245 D7 -153.78741 D8 -153.78741 D9 62.27096 D10 -144.29501 D11 154.34316 D12 -87.35493 D13 33.30988 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 1.431488 3 6 0 1.328183 0.000000 1.783614 4 6 0 2.016811 0.464227 0.617662 5 6 0 3.372037 -0.030699 0.173491 6 1 0 3.501901 0.093108 -0.908294 7 1 0 4.179263 0.544895 0.653600 8 1 0 3.526585 -1.087811 0.414301 9 1 0 1.778942 1.470830 0.287461 10 1 0 1.798079 -0.373988 2.694057 11 1 0 -0.880097 0.097458 2.068283 12 1 0 0.452922 -0.861629 -0.480959 13 6 0 -1.011265 0.726801 -0.853218 14 1 0 -0.593521 0.972155 -1.836957 15 1 0 -1.897012 0.098274 -1.037152 16 1 0 -1.352833 1.657837 -0.388605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431488 0.000000 3 C 2.223814 1.374068 0.000000 4 C 2.159755 2.223814 1.431488 0.000000 5 C 3.376637 3.599185 2.602072 1.509595 0.000000 6 H 3.618974 4.212666 3.461226 2.161426 1.096563 7 H 4.265014 4.285821 3.114884 2.164255 1.101557 8 H 3.713728 3.828159 2.809149 2.174763 1.095153 9 H 2.326072 2.576194 2.145926 1.085755 2.192152 10 H 3.260506 2.228685 1.090678 2.249859 2.991396 11 H 2.249859 1.090678 2.228685 3.260506 4.656964 12 H 1.085755 2.145926 2.576194 2.326072 3.104832 13 C 1.509595 2.602072 3.599185 3.376637 4.565224 14 H 2.161426 3.461226 4.212666 3.618974 4.557770 15 H 2.164255 3.114884 4.285821 4.265014 5.407881 16 H 2.174763 2.809149 3.828159 3.713728 5.048911 6 7 8 9 10 6 H 0.000000 7 H 1.761376 0.000000 8 H 1.773256 1.774536 0.000000 9 H 2.509290 2.598646 3.101127 0.000000 10 H 4.012246 3.267698 2.948654 3.032396 0.000000 11 H 5.297352 5.272443 4.853799 3.482523 2.790427 12 H 3.223415 4.141395 3.209369 2.790907 3.482523 13 C 4.557770 5.407881 5.048911 3.104832 4.656964 14 H 4.290410 5.400453 5.127074 3.223415 5.297352 15 H 5.400453 6.322914 5.738373 4.141395 5.272443 16 H 5.127074 5.738373 5.656143 3.209369 4.853799 11 12 13 14 15 11 H 0.000000 12 H 3.032396 0.000000 13 C 2.991396 2.192152 0.000000 14 H 4.012246 2.509290 1.096563 0.000000 15 H 3.267698 2.598646 1.101557 1.761376 0.000000 16 H 2.948654 3.101127 1.095153 1.773256 1.774536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092119 1.075941 -0.140996 2 6 0 0.092119 0.680830 1.222493 3 6 0 -0.092119 -0.680830 1.222493 4 6 0 0.092119 -1.075941 -0.140996 5 6 0 -0.682577 -2.178166 -0.822042 6 1 0 -0.723354 -2.019570 -1.906309 7 1 0 -0.198233 -3.155236 -0.666569 8 1 0 -1.710571 -2.252096 -0.451740 9 1 0 1.073687 -0.891340 -0.566803 10 1 0 -0.421358 -1.330067 2.034694 11 1 0 0.421358 1.330067 2.034694 12 1 0 -1.073687 0.891340 -0.566803 13 6 0 0.682577 2.178166 -0.822042 14 1 0 0.723354 2.019570 -1.906309 15 1 0 0.198233 3.155236 -0.666569 16 1 0 1.710571 2.252096 -0.451740 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3143505 2.3208603 1.8188258 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 0.3047524880D+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 **** 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 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 **** 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 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 **** 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 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2997956687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28030394. 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) = -234.556200963 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19369 -10.19368 -10.17655 -10.17655 -10.17068 Alpha occ. eigenvalues -- -10.17003 -0.82340 -0.74520 -0.71124 -0.61607 Alpha occ. eigenvalues -- -0.58026 -0.51564 -0.45958 -0.43944 -0.42358 Alpha occ. eigenvalues -- -0.40597 -0.40211 -0.38180 -0.35537 -0.34690 Alpha occ. eigenvalues -- -0.33841 -0.22862 -0.21106 Alpha virt. eigenvalues -- 0.00047 0.02986 0.11318 0.12374 0.14518 Alpha virt. eigenvalues -- 0.15879 0.16735 0.17041 0.17184 0.18351 Alpha virt. eigenvalues -- 0.19781 0.20023 0.25646 0.25907 0.29754 Alpha virt. eigenvalues -- 0.33095 0.45026 0.49069 0.53187 0.53684 Alpha virt. eigenvalues -- 0.56346 0.56942 0.59283 0.59293 0.60533 Alpha virt. eigenvalues -- 0.64138 0.66983 0.69343 0.73600 0.74432 Alpha virt. eigenvalues -- 0.76048 0.77797 0.81951 0.83255 0.86224 Alpha virt. eigenvalues -- 0.86493 0.88526 0.89754 0.91280 0.91400 Alpha virt. eigenvalues -- 0.92935 0.94135 0.95449 0.97005 1.05460 Alpha virt. eigenvalues -- 1.06614 1.11602 1.14399 1.21990 1.37563 Alpha virt. eigenvalues -- 1.38461 1.46168 1.60528 1.63496 1.70677 Alpha virt. eigenvalues -- 1.76274 1.80948 1.82615 1.89388 1.92558 Alpha virt. eigenvalues -- 1.92898 1.99564 1.99878 2.05817 2.08183 Alpha virt. eigenvalues -- 2.15216 2.17113 2.18937 2.27987 2.28056 Alpha virt. eigenvalues -- 2.32890 2.33174 2.40109 2.42015 2.50825 Alpha virt. eigenvalues -- 2.56804 2.63217 2.67425 2.76425 2.87563 Alpha virt. eigenvalues -- 2.97706 4.14986 4.15003 4.20326 4.30655 Alpha virt. eigenvalues -- 4.43214 4.56971 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19369 -10.19368 -10.17655 -10.17655 -10.17068 1 1 C 1S 0.70206 0.70224 0.00511 -0.00509 -0.00658 2 2S 0.03466 0.03557 0.00051 -0.00040 -0.00043 3 2PX 0.00016 0.00007 0.00008 -0.00015 0.00004 4 2PY -0.00005 -0.00024 0.00007 -0.00014 0.00007 5 2PZ 0.00000 -0.00010 -0.00009 0.00004 -0.00024 6 3S -0.01063 -0.01655 -0.00380 0.00312 0.00197 7 3PX -0.00094 -0.00056 -0.00078 0.00145 -0.00057 8 3PY -0.00125 0.00327 -0.00086 0.00168 -0.00125 9 3PZ -0.00048 -0.00192 0.00090 -0.00092 0.00208 10 4XX -0.00636 -0.00613 0.00012 -0.00009 0.00008 11 4YY -0.00635 -0.00644 0.00017 -0.00017 -0.00004 12 4ZZ -0.00635 -0.00614 0.00015 -0.00010 -0.00011 13 4XY 0.00005 0.00009 0.00006 -0.00009 -0.00001 14 4XZ 0.00004 -0.00006 -0.00008 0.00005 0.00001 15 4YZ -0.00009 -0.00010 -0.00008 0.00007 0.00003 16 2 C 1S 0.00642 0.00617 0.00036 -0.00061 0.70186 17 2S 0.00012 -0.00003 -0.00001 -0.00016 0.03479 18 2PX 0.00006 0.00004 0.00002 -0.00005 0.00006 19 2PY -0.00017 -0.00006 0.00003 -0.00004 0.00011 20 2PZ 0.00008 0.00016 -0.00005 0.00005 -0.00021 21 3S 0.00301 0.00792 0.00122 0.00031 -0.00756 22 3PX 0.00016 -0.00073 -0.00004 -0.00020 0.00040 23 3PY 0.00115 -0.00083 -0.00081 -0.00019 -0.00019 24 3PZ -0.00063 -0.00384 -0.00014 -0.00033 0.00163 25 4XX -0.00011 -0.00019 -0.00002 -0.00005 -0.00677 26 4YY -0.00007 -0.00023 0.00007 -0.00005 -0.00673 27 4ZZ -0.00026 -0.00035 -0.00005 0.00000 -0.00669 28 4XY -0.00001 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0.00007 0.00008 0.00015 -0.00004 49 2PY 0.00005 -0.00024 0.00007 0.00014 -0.00007 50 2PZ 0.00000 0.00010 0.00009 0.00004 -0.00024 51 3S -0.01063 0.01655 0.00380 0.00312 0.00197 52 3PX 0.00094 -0.00056 -0.00078 -0.00145 0.00057 53 3PY 0.00125 0.00327 -0.00086 -0.00168 0.00125 54 3PZ -0.00048 0.00192 -0.00090 -0.00092 0.00208 55 4XX -0.00636 0.00613 -0.00012 -0.00009 0.00008 56 4YY -0.00635 0.00644 -0.00017 -0.00017 -0.00004 57 4ZZ -0.00635 0.00614 -0.00015 -0.00010 -0.00011 58 4XY 0.00005 -0.00009 -0.00006 -0.00009 -0.00001 59 4XZ -0.00004 -0.00006 -0.00008 -0.00005 -0.00001 60 4YZ 0.00009 -0.00010 -0.00008 -0.00007 -0.00003 61 5 C 1S 0.00492 -0.00490 0.70208 0.70208 0.00050 62 2S 0.00009 -0.00004 0.03538 0.03540 -0.00018 63 2PX -0.00005 0.00004 0.00002 0.00002 0.00001 64 2PY -0.00015 0.00025 -0.00002 -0.00003 0.00000 65 2PZ -0.00008 0.00005 -0.00002 -0.00003 -0.00003 66 3S 0.00317 -0.00222 -0.01224 -0.01267 0.00142 67 3PX 0.00047 0.00039 -0.00039 -0.00047 0.00041 68 3PY 0.00116 -0.00164 -0.00055 -0.00066 0.00058 69 3PZ 0.00105 -0.00039 -0.00022 -0.00045 0.00033 70 4XX -0.00020 0.00031 -0.00646 -0.00646 -0.00004 71 4YY -0.00030 0.00027 -0.00650 -0.00650 -0.00002 72 4ZZ -0.00017 0.00019 -0.00646 -0.00647 -0.00004 73 4XY -0.00017 0.00014 -0.00003 -0.00003 0.00006 74 4XZ -0.00005 0.00014 -0.00001 -0.00002 0.00000 75 4YZ -0.00007 0.00008 -0.00002 -0.00004 0.00004 76 6 H 1S -0.00007 0.00017 -0.00002 -0.00001 -0.00004 77 2S 0.00014 0.00012 0.00198 0.00189 0.00007 78 7 H 1S -0.00015 0.00001 -0.00003 -0.00002 -0.00003 79 2S 0.00029 -0.00061 0.00192 0.00193 -0.00006 80 8 H 1S -0.00012 0.00018 -0.00003 -0.00001 -0.00010 81 2S -0.00023 0.00036 0.00191 0.00193 0.00013 82 9 H 1S -0.00031 -0.00026 -0.00013 -0.00005 -0.00022 83 2S 0.00178 -0.00169 -0.00012 0.00034 0.00027 84 10 H 1S -0.00019 0.00002 -0.00003 0.00000 -0.00041 85 2S -0.00047 -0.00064 -0.00009 0.00017 0.00094 86 11 H 1S -0.00019 -0.00002 0.00003 0.00000 -0.00041 87 2S -0.00047 0.00064 0.00009 0.00017 0.00094 88 12 H 1S -0.00031 0.00026 0.00013 -0.00005 -0.00022 89 2S 0.00178 0.00169 0.00012 0.00034 0.00027 90 13 C 1S 0.00492 0.00490 -0.70208 0.70208 0.00050 91 2S 0.00009 0.00004 -0.03538 0.03540 -0.00018 92 2PX 0.00005 0.00004 0.00002 -0.00002 -0.00001 93 2PY 0.00015 0.00025 -0.00002 0.00003 0.00000 94 2PZ -0.00008 -0.00005 0.00002 -0.00003 -0.00003 95 3S 0.00317 0.00222 0.01224 -0.01267 0.00142 96 3PX -0.00047 0.00039 -0.00039 0.00047 -0.00041 97 3PY -0.00116 -0.00164 -0.00055 0.00066 -0.00058 98 3PZ 0.00105 0.00039 0.00022 -0.00045 0.00033 99 4XX -0.00020 -0.00031 0.00646 -0.00646 -0.00004 100 4YY -0.00030 -0.00027 0.00650 -0.00650 -0.00002 101 4ZZ -0.00017 -0.00019 0.00646 -0.00647 -0.00004 102 4XY -0.00017 -0.00014 0.00003 -0.00003 0.00006 103 4XZ 0.00005 0.00014 -0.00001 0.00002 0.00000 104 4YZ 0.00007 0.00008 -0.00002 0.00004 -0.00004 105 14 H 1S -0.00007 -0.00017 0.00002 -0.00001 -0.00004 106 2S 0.00014 -0.00012 -0.00198 0.00189 0.00007 107 15 H 1S -0.00015 -0.00001 0.00003 -0.00002 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0.07695 77 2S 0.00000 0.00195 0.01415 0.02199 0.02844 78 7 H 1S -0.00006 0.02090 0.06818 0.07838 0.06725 79 2S 0.00001 0.00142 0.01292 0.01892 0.02579 80 8 H 1S 0.00004 0.02254 0.06677 0.07471 0.06658 81 2S -0.00038 0.00493 0.01404 0.01803 0.02419 82 9 H 1S 0.00007 0.05087 0.04815 0.02204 -0.05950 83 2S -0.00034 0.00184 0.00671 0.00802 -0.02026 84 10 H 1S 0.00032 0.04197 0.02327 -0.03774 -0.07888 85 2S -0.00067 0.00041 0.00714 -0.00441 -0.02463 86 11 H 1S -0.00032 0.04197 -0.02327 -0.03774 0.07888 87 2S 0.00067 0.00041 -0.00714 -0.00441 0.02463 88 12 H 1S -0.00007 0.05087 -0.04815 0.02204 0.05950 89 2S 0.00034 0.00184 -0.00671 0.00802 0.02026 90 13 C 1S 0.00033 -0.04372 0.11441 -0.12005 0.07670 91 2S 0.00004 0.08195 -0.21864 0.23133 -0.15116 92 2PX 0.00002 -0.01405 0.02051 -0.00981 -0.03811 93 2PY 0.00007 -0.02354 0.02419 -0.00558 -0.05218 94 2PZ -0.00004 0.01734 -0.01794 -0.00240 0.05144 95 3S -0.00070 0.06886 -0.19150 0.20879 -0.15687 96 3PX -0.00018 -0.00557 0.00295 0.00012 -0.01321 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0.00006 0.00140 0.05923 0.00764 107 15 H 1S 0.02649 0.01897 0.07380 0.00200 0.03045 108 2S 0.01003 0.01217 0.04740 0.00132 0.00263 109 16 H 1S 0.02778 0.08490 0.00031 0.01168 0.03677 110 2S 0.01186 0.05285 0.00025 0.00718 0.01214 96 97 98 99 100 96 3PX 0.09032 97 3PY 0.00000 0.09364 98 3PZ 0.00000 0.00000 0.09228 99 4XX 0.00000 0.00000 0.00000 0.00152 100 4YY 0.00000 0.00000 0.00000 -0.00013 0.00151 101 4ZZ 0.00000 0.00000 0.00000 -0.00018 -0.00020 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00009 0.00119 0.06329 -0.00088 -0.00089 106 2S 0.00010 0.00113 0.06207 -0.00240 -0.00213 107 15 H 1S 0.01260 0.05029 0.00126 -0.00062 0.00423 108 2S 0.01248 0.05045 0.00140 -0.00143 0.00479 109 16 H 1S 0.05621 0.00020 0.00769 0.00572 -0.00092 110 2S 0.05500 0.00030 0.00718 0.00529 -0.00227 101 102 103 104 105 101 4ZZ 0.00174 102 4XY 0.00000 0.00087 103 4XZ 0.00000 0.00000 0.00050 104 4YZ 0.00000 0.00000 0.00000 0.00040 105 14 H 1S 0.00709 0.00000 0.00002 0.00031 0.21102 106 2S 0.00606 0.00000 0.00001 0.00005 0.10651 107 15 H 1S -0.00079 0.00252 0.00004 0.00025 -0.00038 108 2S -0.00226 0.00053 0.00001 0.00004 -0.00644 109 16 H 1S -0.00078 0.00008 0.00154 0.00002 -0.00042 110 2S -0.00175 0.00002 0.00031 0.00000 -0.00626 106 107 108 109 110 106 2S 0.13721 107 15 H 1S -0.00590 0.21011 108 2S -0.01700 0.10892 0.14844 109 16 H 1S -0.00630 -0.00043 -0.00665 0.21150 110 2S -0.01730 -0.00609 -0.01737 0.10633 0.13871 Gross orbital populations: 1 1 1 C 1S 1.99226 2 2S 0.70779 3 2PX 0.70051 4 2PY 0.59091 5 2PZ 0.70178 6 3S 0.58429 7 3PX 0.30028 8 3PY 0.31103 9 3PZ 0.24731 10 4XX 0.00306 11 4YY -0.00993 12 4ZZ -0.00247 13 4XY 0.00427 14 4XZ 0.00989 15 4YZ 0.00693 16 2 C 1S 1.99187 17 2S 0.70803 18 2PX 0.59708 19 2PY 0.74458 20 2PZ 0.72137 21 3S 0.52121 22 3PX 0.40646 23 3PY 0.22062 24 3PZ 0.19249 25 4XX -0.02161 26 4YY 0.00318 27 4ZZ 0.00546 28 4XY 0.00633 29 4XZ 0.00396 30 4YZ 0.01453 31 3 C 1S 1.99187 32 2S 0.70803 33 2PX 0.59708 34 2PY 0.74458 35 2PZ 0.72137 36 3S 0.52121 37 3PX 0.40646 38 3PY 0.22062 39 3PZ 0.19249 40 4XX -0.02161 41 4YY 0.00318 42 4ZZ 0.00546 43 4XY 0.00633 44 4XZ 0.00396 45 4YZ 0.01453 46 4 C 1S 1.99226 47 2S 0.70779 48 2PX 0.70051 49 2PY 0.59091 50 2PZ 0.70178 51 3S 0.58429 52 3PX 0.30028 53 3PY 0.31103 54 3PZ 0.24731 55 4XX 0.00306 56 4YY -0.00993 57 4ZZ -0.00247 58 4XY 0.00427 59 4XZ 0.00989 60 4YZ 0.00693 61 5 C 1S 1.99186 62 2S 0.67790 63 2PX 0.71373 64 2PY 0.70253 65 2PZ 0.71572 66 3S 0.63742 67 3PX 0.34123 68 3PY 0.32267 69 3PZ 0.34942 70 4XX 0.00521 71 4YY 0.00240 72 4ZZ 0.00647 73 4XY 0.00684 74 4XZ 0.00390 75 4YZ 0.00338 76 6 H 1S 0.52393 77 2S 0.32148 78 7 H 1S 0.52068 79 2S 0.32351 80 8 H 1S 0.52605 81 2S 0.32059 82 9 H 1S 0.52833 83 2S 0.30673 84 10 H 1S 0.52945 85 2S 0.35511 86 11 H 1S 0.52945 87 2S 0.35511 88 12 H 1S 0.52833 89 2S 0.30673 90 13 C 1S 1.99186 91 2S 0.67790 92 2PX 0.71373 93 2PY 0.70253 94 2PZ 0.71572 95 3S 0.63742 96 3PX 0.34123 97 3PY 0.32267 98 3PZ 0.34942 99 4XX 0.00521 100 4YY 0.00240 101 4ZZ 0.00647 102 4XY 0.00684 103 4XZ 0.00390 104 4YZ 0.00338 105 14 H 1S 0.52393 106 2S 0.32148 107 15 H 1S 0.52068 108 2S 0.32351 109 16 H 1S 0.52605 110 2S 0.32059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035790 0.492305 -0.075582 0.126413 -0.001030 -0.001569 2 C 0.492305 4.934898 0.552556 -0.075582 0.006474 -0.000031 3 C -0.075582 0.552556 4.934898 0.492305 -0.050767 0.002956 4 C 0.126413 -0.075582 0.492305 5.035790 0.340692 -0.023855 5 C -0.001030 0.006474 -0.050767 0.340692 5.138306 0.368994 6 H -0.001569 -0.000031 0.002956 -0.023855 0.368994 0.561247 7 H 0.000946 -0.000158 -0.000815 -0.031577 0.358867 -0.029721 8 H -0.000765 0.000067 -0.003278 -0.034310 0.377162 -0.030278 9 H -0.014204 -0.027461 -0.024440 0.380939 -0.058455 -0.002498 10 H 0.009236 -0.044902 0.353740 -0.055524 -0.000721 -0.000079 11 H -0.055524 0.353740 -0.044902 0.009236 -0.000260 0.000004 12 H 0.380939 -0.024440 -0.027461 -0.014204 0.001479 0.000176 13 C 0.340692 -0.050767 0.006474 -0.001030 -0.000084 0.000018 14 H -0.023855 0.002956 -0.000031 -0.001569 0.000018 0.000040 15 H -0.031577 -0.000815 -0.000158 0.000946 -0.000004 -0.000003 16 H -0.034310 -0.003278 0.000067 -0.000765 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000946 -0.000765 -0.014204 0.009236 -0.055524 0.380939 2 C -0.000158 0.000067 -0.027461 -0.044902 0.353740 -0.024440 3 C -0.000815 -0.003278 -0.024440 0.353740 -0.044902 -0.027461 4 C -0.031577 -0.034310 0.380939 -0.055524 0.009236 -0.014204 5 C 0.358867 0.377162 -0.058455 -0.000721 -0.000260 0.001479 6 H -0.029721 -0.030278 -0.002498 -0.000079 0.000004 0.000176 7 H 0.576393 -0.030544 -0.000213 0.001078 0.000012 -0.000069 8 H -0.030544 0.562887 0.004587 0.000899 -0.000013 0.000226 9 H -0.000213 0.004587 0.574068 0.002886 -0.000236 -0.001721 10 H 0.001078 0.000899 0.002886 0.618201 0.000242 -0.000236 11 H 0.000012 -0.000013 -0.000236 0.000242 0.618201 0.002886 12 H -0.000069 0.000226 -0.001721 -0.000236 0.002886 0.574068 13 C -0.000004 0.000002 0.001479 -0.000260 -0.000721 -0.058455 14 H -0.000003 0.000000 0.000176 0.000004 -0.000079 -0.002498 15 H 0.000000 0.000000 -0.000069 0.000012 0.001078 -0.000213 16 H 0.000000 0.000000 0.000226 -0.000013 0.000899 0.004587 13 14 15 16 1 C 0.340692 -0.023855 -0.031577 -0.034310 2 C -0.050767 0.002956 -0.000815 -0.003278 3 C 0.006474 -0.000031 -0.000158 0.000067 4 C -0.001030 -0.001569 0.000946 -0.000765 5 C -0.000084 0.000018 -0.000004 0.000002 6 H 0.000018 0.000040 -0.000003 0.000000 7 H -0.000004 -0.000003 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 9 H 0.001479 0.000176 -0.000069 0.000226 10 H -0.000260 0.000004 0.000012 -0.000013 11 H -0.000721 -0.000079 0.001078 0.000899 12 H -0.058455 -0.002498 -0.000213 0.004587 13 C 5.138306 0.368994 0.358867 0.377162 14 H 0.368994 0.561247 -0.029721 -0.030278 15 H 0.358867 -0.029721 0.576393 -0.030544 16 H 0.377162 -0.030278 -0.030544 0.562887 Mulliken charges: 1 1 C -0.147906 2 C -0.115563 3 C -0.115563 4 C -0.147906 5 C -0.480670 6 H 0.154598 7 H 0.155806 8 H 0.153358 9 H 0.164936 10 H 0.115439 11 H 0.115439 12 H 0.164936 13 C -0.480670 14 H 0.154598 15 H 0.155806 16 H 0.153358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017030 2 C -0.000123 3 C -0.000123 4 C 0.017030 5 C -0.016907 13 C -0.016907 Electronic spatial extent (au): = 722.5090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6290 Tot= 0.6290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6368 YY= -36.2787 ZZ= -37.4579 XY= 0.8437 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1790 YY= 1.1791 ZZ= -0.0001 XY= 0.8437 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4675 XYY= 0.0000 XXY= 0.0000 XXZ= -1.8393 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0563 XYZ= 1.9054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6292 YYYY= -617.4128 ZZZZ= -242.1032 XXXY= -68.3405 XXXZ= 0.0000 YYYX= -73.0923 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.5720 XXZZ= -63.9328 YYZZ= -144.7861 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -21.0873 N-N= 2.212997956687D+02 E-N=-9.846923936622D+02 KE= 2.321903924523D+02 Symmetry A KE= 1.173316155641D+02 Symmetry B KE= 1.148587768881D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.193688 15.884892 2 O -10.193681 15.887931 3 O -10.176553 15.882021 4 O -10.176553 15.882031 5 O -10.170676 15.875386 6 O -10.170031 15.886098 7 O -0.823401 1.442449 8 O -0.745203 1.406874 9 O -0.711245 1.407515 10 O -0.616074 1.492252 11 O -0.580262 1.315794 12 O -0.515635 1.171967 13 O -0.459578 1.105941 14 O -0.439435 1.056855 15 O -0.423581 1.065464 16 O -0.405974 0.963013 17 O -0.402113 0.997485 18 O -0.381804 1.135250 19 O -0.355371 1.139999 20 O -0.346903 1.409980 21 O -0.338412 1.271684 22 O -0.228622 1.232363 23 O -0.211061 1.181950 24 V 0.000470 1.485781 25 V 0.029857 1.250419 26 V 0.113183 0.948849 27 V 0.123745 0.983141 28 V 0.145183 0.948978 29 V 0.158794 0.945250 30 V 0.167352 0.927439 31 V 0.170408 1.086454 32 V 0.171837 1.029694 33 V 0.183506 0.951623 34 V 0.197812 1.246350 35 V 0.200234 1.057488 36 V 0.256463 1.431443 37 V 0.259072 1.527545 38 V 0.297542 1.369103 39 V 0.330955 1.305675 40 V 0.450258 1.778487 41 V 0.490687 1.716170 42 V 0.531871 1.880655 43 V 0.536842 1.978262 44 V 0.563459 1.950201 45 V 0.569420 1.773115 46 V 0.592826 2.156571 47 V 0.592932 2.093938 48 V 0.605334 1.997963 49 V 0.641382 2.016139 50 V 0.669825 2.409773 51 V 0.693435 2.378587 52 V 0.736004 2.509527 53 V 0.744320 1.986939 54 V 0.760484 2.179429 55 V 0.777967 2.273124 56 V 0.819514 2.408926 57 V 0.832548 2.460180 58 V 0.862244 2.772719 59 V 0.864935 2.517412 60 V 0.885264 2.501236 61 V 0.897540 2.600529 62 V 0.912803 2.523462 63 V 0.914000 2.444981 64 V 0.929354 2.553365 65 V 0.941346 2.482688 66 V 0.954488 2.778359 67 V 0.970048 2.653868 68 V 1.054603 2.377261 69 V 1.066138 2.432486 70 V 1.116021 2.092043 71 V 1.143993 2.167587 72 V 1.219901 2.262572 73 V 1.375628 2.459503 74 V 1.384611 2.444192 75 V 1.461681 2.531485 76 V 1.605283 2.719640 77 V 1.634958 2.842164 78 V 1.706769 2.871448 79 V 1.762739 3.064119 80 V 1.809481 2.960881 81 V 1.826152 3.131082 82 V 1.893876 3.119625 83 V 1.925583 3.118265 84 V 1.928978 3.229358 85 V 1.995641 3.294906 86 V 1.998783 3.325295 87 V 2.058166 3.368257 88 V 2.081831 3.418280 89 V 2.152157 3.469262 90 V 2.171132 3.474914 91 V 2.189370 3.497515 92 V 2.279870 3.615669 93 V 2.280562 3.626341 94 V 2.328903 3.728711 95 V 2.331739 3.652656 96 V 2.401086 3.765020 97 V 2.420146 3.752578 98 V 2.508251 3.778219 99 V 2.568037 4.121557 100 V 2.632172 4.355750 101 V 2.674254 4.376412 102 V 2.764250 4.442525 103 V 2.875634 4.784352 104 V 2.977058 4.487550 105 V 4.149857 10.215822 106 V 4.150029 10.255081 107 V 4.203257 10.224942 108 V 4.306549 10.224310 109 V 4.432140 10.181819 110 V 4.569709 10.400150 Total kinetic energy from orbitals= 2.321903924523D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/366783/Gau-18784.EIn" output file "/scratch/webmo-13362/366783/Gau-18784.EOu" message file "/scratch/webmo-13362/366783/Gau-18784.EMs" fchk file "/scratch/webmo-13362/366783/Gau-18784.EFC" mat. el file "/scratch/webmo-13362/366783/Gau-18784.EUF" Writing Wrt12E file "/scratch/webmo-13362/366783/Gau-18784.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 6105 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 1996-2017 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: C6H10 TS ring breaking s-cis,E,E-2,4-hexadiene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19364 2 C 1 s Val( 2s) 1.02157 -0.14509 3 C 1 s Ryd( 3s) 0.00215 1.25216 4 C 1 s Ryd( 4s) 0.00005 4.31115 5 C 1 px Val( 2p) 1.16106 -0.05677 6 C 1 px Ryd( 3p) 0.00169 0.84210 7 C 1 py Val( 2p) 0.96247 -0.04894 8 C 1 py Ryd( 3p) 0.00473 0.83590 9 C 1 pz Val( 2p) 1.05516 -0.02657 10 C 1 pz Ryd( 3p) 0.00301 0.67319 11 C 1 dxy Ryd( 3d) 0.00049 2.04763 12 C 1 dxz Ryd( 3d) 0.00106 2.11424 13 C 1 dyz Ryd( 3d) 0.00048 2.15635 14 C 1 dx2y2 Ryd( 3d) 0.00101 2.05490 15 C 1 dz2 Ryd( 3d) 0.00088 2.25844 16 C 2 s Cor( 1s) 2.00000 -10.17033 17 C 2 s Val( 2s) 0.97734 -0.08015 18 C 2 s Ryd( 3s) 0.00045 1.04232 19 C 2 s Ryd( 4s) 0.00007 4.24161 20 C 2 px Val( 2p) 1.04748 -0.08013 21 C 2 px Ryd( 3p) 0.00290 0.67762 22 C 2 py Val( 2p) 1.10038 -0.00164 23 C 2 py Ryd( 3p) 0.00279 0.75020 24 C 2 pz Val( 2p) 1.11918 -0.01523 25 C 2 pz Ryd( 3p) 0.00420 0.84817 26 C 2 dxy Ryd( 3d) 0.00077 1.98291 27 C 2 dxz Ryd( 3d) 0.00043 1.99486 28 C 2 dyz Ryd( 3d) 0.00130 2.24851 29 C 2 dx2y2 Ryd( 3d) 0.00070 2.28539 30 C 2 dz2 Ryd( 3d) 0.00107 2.30070 31 C 3 s Cor( 1s) 2.00000 -10.17033 32 C 3 s Val( 2s) 0.97734 -0.08015 33 C 3 s Ryd( 3s) 0.00045 1.04232 34 C 3 s Ryd( 4s) 0.00007 4.24161 35 C 3 px Val( 2p) 1.04748 -0.08013 36 C 3 px Ryd( 3p) 0.00290 0.67762 37 C 3 py Val( 2p) 1.10038 -0.00164 38 C 3 py Ryd( 3p) 0.00279 0.75020 39 C 3 pz Val( 2p) 1.11918 -0.01523 40 C 3 pz Ryd( 3p) 0.00420 0.84817 41 C 3 dxy Ryd( 3d) 0.00077 1.98291 42 C 3 dxz Ryd( 3d) 0.00043 1.99486 43 C 3 dyz Ryd( 3d) 0.00130 2.24851 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.28539 45 C 3 dz2 Ryd( 3d) 0.00107 2.30070 46 C 4 s Cor( 1s) 2.00000 -10.19364 47 C 4 s Val( 2s) 1.02157 -0.14509 48 C 4 s Ryd( 3s) 0.00215 1.25216 49 C 4 s Ryd( 4s) 0.00005 4.31115 50 C 4 px Val( 2p) 1.16106 -0.05677 51 C 4 px Ryd( 3p) 0.00169 0.84210 52 C 4 py Val( 2p) 0.96247 -0.04894 53 C 4 py Ryd( 3p) 0.00473 0.83590 54 C 4 pz Val( 2p) 1.05516 -0.02657 55 C 4 pz Ryd( 3p) 0.00301 0.67319 56 C 4 dxy Ryd( 3d) 0.00049 2.04763 57 C 4 dxz Ryd( 3d) 0.00106 2.11424 58 C 4 dyz Ryd( 3d) 0.00048 2.15635 59 C 4 dx2y2 Ryd( 3d) 0.00101 2.05490 60 C 4 dz2 Ryd( 3d) 0.00088 2.25844 61 C 5 s Cor( 1s) 1.99999 -10.17652 62 C 5 s Val( 2s) 1.10908 -0.18223 63 C 5 s Ryd( 3s) 0.00030 1.28160 64 C 5 s Ryd( 4s) 0.00002 4.23172 65 C 5 px Val( 2p) 1.21010 -0.07130 66 C 5 px Ryd( 3p) 0.00139 0.63437 67 C 5 py Val( 2p) 1.16741 -0.06637 68 C 5 py Ryd( 3p) 0.00058 0.58707 69 C 5 pz Val( 2p) 1.21918 -0.07483 70 C 5 pz Ryd( 3p) 0.00169 0.64575 71 C 5 dxy Ryd( 3d) 0.00083 2.09341 72 C 5 dxz Ryd( 3d) 0.00053 1.94666 73 C 5 dyz Ryd( 3d) 0.00035 1.97621 74 C 5 dx2y2 Ryd( 3d) 0.00108 2.06535 75 C 5 dz2 Ryd( 3d) 0.00140 2.17418 76 H 6 s Val( 1s) 0.75562 0.10114 77 H 6 s Ryd( 2s) 0.00074 0.66072 78 H 7 s Val( 1s) 0.75617 0.09413 79 H 7 s Ryd( 2s) 0.00131 0.66681 80 H 8 s Val( 1s) 0.76381 0.10529 81 H 8 s Ryd( 2s) 0.00101 0.66144 82 H 9 s Val( 1s) 0.75246 0.12827 83 H 9 s Ryd( 2s) 0.00145 0.66368 84 H 10 s Val( 1s) 0.77739 0.11651 85 H 10 s Ryd( 2s) 0.00127 0.58642 86 H 11 s Val( 1s) 0.77739 0.11651 87 H 11 s Ryd( 2s) 0.00127 0.58642 88 H 12 s Val( 1s) 0.75246 0.12827 89 H 12 s Ryd( 2s) 0.00145 0.66368 90 C 13 s Cor( 1s) 1.99999 -10.17652 91 C 13 s Val( 2s) 1.10908 -0.18223 92 C 13 s Ryd( 3s) 0.00030 1.28160 93 C 13 s Ryd( 4s) 0.00002 4.23172 94 C 13 px Val( 2p) 1.21010 -0.07130 95 C 13 px Ryd( 3p) 0.00139 0.63437 96 C 13 py Val( 2p) 1.16741 -0.06637 97 C 13 py Ryd( 3p) 0.00058 0.58707 98 C 13 pz Val( 2p) 1.21918 -0.07483 99 C 13 pz Ryd( 3p) 0.00169 0.64575 100 C 13 dxy Ryd( 3d) 0.00083 2.09341 101 C 13 dxz Ryd( 3d) 0.00053 1.94666 102 C 13 dyz Ryd( 3d) 0.00035 1.97621 103 C 13 dx2y2 Ryd( 3d) 0.00108 2.06535 104 C 13 dz2 Ryd( 3d) 0.00140 2.17418 105 H 14 s Val( 1s) 0.75562 0.10114 106 H 14 s Ryd( 2s) 0.00074 0.66072 107 H 15 s Val( 1s) 0.75617 0.09413 108 H 15 s Ryd( 2s) 0.00131 0.66681 109 H 16 s Val( 1s) 0.76381 0.10529 110 H 16 s Ryd( 2s) 0.00101 0.66144 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.21580 2.00000 4.20027 0.01554 6.21580 C 2 -0.25904 2.00000 4.24438 0.01466 6.25904 C 3 -0.25904 2.00000 4.24438 0.01466 6.25904 C 4 -0.21580 2.00000 4.20027 0.01554 6.21580 C 5 -0.71394 1.99999 4.70577 0.00818 6.71394 H 6 0.24364 0.00000 0.75562 0.00074 0.75636 H 7 0.24252 0.00000 0.75617 0.00131 0.75748 H 8 0.23518 0.00000 0.76381 0.00101 0.76482 H 9 0.24609 0.00000 0.75246 0.00145 0.75391 H 10 0.22134 0.00000 0.77739 0.00127 0.77866 H 11 0.22134 0.00000 0.77739 0.00127 0.77866 H 12 0.24609 0.00000 0.75246 0.00145 0.75391 C 13 -0.71394 1.99999 4.70577 0.00818 6.71394 H 14 0.24364 0.00000 0.75562 0.00074 0.75636 H 15 0.24252 0.00000 0.75617 0.00131 0.75748 H 16 0.23518 0.00000 0.76381 0.00101 0.76482 ==================================================================== * Total * 0.00000 11.99997 33.91172 0.08831 46.00000 Natural Population --------------------------------------------------------- Core 11.99997 ( 99.9998% of 12) Valence 33.91172 ( 99.7403% of 34) Natural Minimal Basis 45.91169 ( 99.8080% of 46) Natural Rydberg Basis 0.08831 ( 0.1920% of 46) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.02)2p( 3.18)3p( 0.01) C 2 [core]2s( 0.98)2p( 3.27)3p( 0.01) C 3 [core]2s( 0.98)2p( 3.27)3p( 0.01) C 4 [core]2s( 1.02)2p( 3.18)3p( 0.01) C 5 [core]2s( 1.11)2p( 3.60) H 6 1s( 0.76) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.75) H 10 1s( 0.78) H 11 1s( 0.78) H 12 1s( 0.75) C 13 [core]2s( 1.11)2p( 3.60) H 14 1s( 0.76) H 15 1s( 0.76) H 16 1s( 0.76) 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 43.79984 2.20016 6 15 0 2 2 2 2 2 1.81 43.79794 2.20206 6 15 0 2 2 2 3 2 1.80 44.51606 1.48394 6 16 0 1 1 2 4 2 1.72 45.26779 0.73221 6 17 0 0 0 2 5 2 1.61 45.26779 0.73221 6 17 0 0 0 2 6 2 1.72 45.26779 0.73221 6 17 0 0 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 33.26781 ( 97.847% of 34) ================== ============================= Total Lewis 45.26779 ( 98.408% of 46) ----------------------------------------------------- Valence non-Lewis 0.67950 ( 1.477% of 46) Rydberg non-Lewis 0.05271 ( 0.115% of 46) ================== ============================= Total non-Lewis 0.73221 ( 1.592% of 46) ------------------------------------------------------- (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) C 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. (1.99999) 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. (1.99999) CR ( 1) C 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 7. (1.98122) BD ( 1) C 1- C 2 ( 50.35%) 0.7096* C 1 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0038 -0.0022 0.1226 -0.0042 -0.1690 0.0167 0.7751 0.0271 -0.0005 0.0081 -0.0086 0.0006 0.0225 ( 49.65%) 0.7046* C 2 s( 32.76%)p 2.05( 67.16%)d 0.00( 0.08%) 0.0000 0.5723 -0.0027 -0.0012 -0.0616 -0.0001 0.3177 0.0333 -0.7522 -0.0006 -0.0008 0.0053 -0.0097 -0.0060 0.0253 8. (1.72600) BD ( 1) C 1- C 4 ( 50.00%) 0.7071* C 1 s( 4.27%)p22.40( 95.70%)d 0.01( 0.03%) 0.0000 0.2061 0.0155 0.0024 0.4127 -0.0170 -0.7918 0.0414 -0.3971 0.0067 -0.0008 0.0085 -0.0008 -0.0107 -0.0095 ( 50.00%) 0.7071* C 4 s( 4.27%)p22.40( 95.70%)d 0.01( 0.03%) 0.0000 0.2061 0.0155 0.0024 -0.4127 0.0170 0.7918 -0.0414 -0.3971 0.0067 -0.0008 -0.0085 0.0008 -0.0107 -0.0095 9. (1.96955) BD ( 1) C 1- H 12 ( 62.44%) 0.7902* C 1 s( 28.21%)p 2.54( 71.70%)d 0.00( 0.09%) 0.0000 0.5309 0.0160 0.0023 -0.7803 -0.0005 -0.1128 0.0128 -0.3087 -0.0039 0.0072 0.0174 0.0012 0.0216 -0.0067 ( 37.56%) 0.6129* H 12 s(100.00%) 1.0000 0.0035 10. (1.99248) BD ( 1) C 1- C 13 ( 49.53%) 0.7038* C 1 s( 32.08%)p 2.12( 67.86%)d 0.00( 0.06%) 0.0000 0.5659 -0.0236 -0.0011 0.4522 0.0045 0.5735 0.0091 -0.3803 -0.0224 0.0169 -0.0073 -0.0139 -0.0054 -0.0049 ( 50.47%) 0.7104* C 13 s( 29.54%)p 2.38( 70.41%)d 0.00( 0.06%) 0.0000 0.5433 -0.0131 0.0006 -0.4235 -0.0076 -0.6167 -0.0089 0.3798 0.0000 0.0156 -0.0099 -0.0132 -0.0059 -0.0050 11. (1.98168) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 35.56%)p 1.81( 64.37%)d 0.00( 0.07%) 0.0000 0.5963 -0.0071 -0.0024 -0.1256 0.0094 -0.7796 -0.0176 0.1338 0.0424 0.0060 0.0021 -0.0006 -0.0243 -0.0108 ( 50.00%) 0.7071* C 3 s( 35.56%)p 1.81( 64.37%)d 0.00( 0.07%) 0.0000 0.5963 -0.0071 -0.0024 0.1256 -0.0094 0.7796 0.0176 0.1338 0.0424 0.0060 -0.0021 0.0006 -0.0243 -0.0108 12. (1.80795) BD ( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0009 0.0097 -0.0020 0.9702 -0.0221 -0.1823 0.0070 -0.1553 0.0102 -0.0232 -0.0086 -0.0001 -0.0063 0.0047 ( 50.00%) 0.7071* C 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0009 -0.0097 0.0020 0.9702 -0.0221 -0.1823 0.0070 0.1553 -0.0102 0.0232 -0.0086 -0.0001 0.0063 -0.0047 13. (1.98564) BD ( 1) C 2- H 11 ( 61.75%) 0.7858* C 2 s( 31.55%)p 2.17( 68.37%)d 0.00( 0.08%) 0.0000 0.5617 0.0069 0.0031 0.1947 -0.0028 0.5055 -0.0078 0.6247 -0.0030 0.0108 0.0117 0.0204 -0.0061 0.0083 ( 38.25%) 0.6184* H 11 s(100.00%) 1.0000 0.0046 14. (1.98122) BD ( 1) C 3- C 4 ( 49.65%) 0.7046* C 3 s( 32.76%)p 2.05( 67.16%)d 0.00( 0.08%) 0.0000 0.5723 -0.0027 -0.0012 0.0616 0.0001 -0.3177 -0.0333 -0.7522 -0.0006 -0.0008 -0.0053 0.0097 -0.0060 0.0253 ( 50.35%) 0.7096* C 4 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0038 -0.0022 -0.1226 0.0042 0.1690 -0.0167 0.7751 0.0271 -0.0005 -0.0081 0.0086 0.0006 0.0225 15. (1.98564) BD ( 1) C 3- H 10 ( 61.75%) 0.7858* C 3 s( 31.55%)p 2.17( 68.37%)d 0.00( 0.08%) 0.0000 0.5617 0.0069 0.0031 -0.1947 0.0028 -0.5055 0.0078 0.6247 -0.0030 0.0108 -0.0117 -0.0204 -0.0061 0.0083 ( 38.25%) 0.6184* H 10 s(100.00%) 1.0000 0.0046 16. (1.99248) BD ( 1) C 4- C 5 ( 49.53%) 0.7038* C 4 s( 32.08%)p 2.12( 67.86%)d 0.00( 0.06%) 0.0000 0.5659 -0.0236 -0.0011 -0.4522 -0.0045 -0.5735 -0.0091 -0.3803 -0.0224 0.0169 0.0073 0.0139 -0.0054 -0.0049 ( 50.47%) 0.7104* C 5 s( 29.54%)p 2.38( 70.41%)d 0.00( 0.06%) 0.0000 0.5433 -0.0131 0.0006 0.4235 0.0076 0.6167 0.0089 0.3798 0.0000 0.0156 0.0099 0.0132 -0.0059 -0.0050 17. (1.96955) BD ( 1) C 4- H 9 ( 62.44%) 0.7902* C 4 s( 28.21%)p 2.54( 71.70%)d 0.00( 0.09%) 0.0000 0.5309 0.0160 0.0023 0.7803 0.0005 0.1128 -0.0128 -0.3087 -0.0039 0.0072 -0.0174 -0.0012 0.0216 -0.0067 ( 37.56%) 0.6129* H 9 s(100.00%) 1.0000 0.0035 18. (1.98365) BD ( 1) C 5- H 6 ( 62.06%) 0.7878* C 5 s( 23.34%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4832 0.0033 -0.0004 -0.0362 -0.0098 0.1321 -0.0093 -0.8641 0.0036 0.0000 0.0003 -0.0082 -0.0015 0.0276 ( 37.94%) 0.6159* H 6 s(100.00%) 1.0000 0.0001 19. (1.97232) BD ( 1) C 5- H 7 ( 62.01%) 0.7875* C 5 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 0.4812 0.0042 -0.0002 0.3892 -0.0111 -0.7733 -0.0034 0.1343 -0.0057 -0.0205 0.0043 -0.0064 -0.0133 -0.0130 ( 37.99%) 0.6163* H 7 s(100.00%) 1.0000 0.0022 20. (1.99125) BD ( 1) C 5- H 8 ( 61.86%) 0.7865* C 5 s( 23.97%)p 3.17( 75.95%)d 0.00( 0.08%) 0.0000 0.4896 0.0037 -0.0002 -0.8165 0.0006 -0.0545 -0.0094 0.2994 -0.0114 0.0027 -0.0164 -0.0005 0.0216 -0.0090 ( 38.14%) 0.6175* H 8 s(100.00%) 1.0000 0.0011 21. (1.98365) BD ( 1) C 13- H 14 ( 62.06%) 0.7878* C 13 s( 23.34%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4832 0.0033 -0.0004 0.0362 0.0098 -0.1321 0.0093 -0.8641 0.0036 0.0000 -0.0003 0.0082 -0.0015 0.0276 ( 37.94%) 0.6159* H 14 s(100.00%) 1.0000 0.0001 22. (1.97232) BD ( 1) C 13- H 15 ( 62.01%) 0.7875* C 13 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 0.4812 0.0042 -0.0002 -0.3892 0.0111 0.7733 0.0034 0.1343 -0.0057 -0.0205 -0.0043 0.0064 -0.0133 -0.0130 ( 37.99%) 0.6163* H 15 s(100.00%) 1.0000 0.0022 23. (1.99125) BD ( 1) C 13- H 16 ( 61.86%) 0.7865* C 13 s( 23.97%)p 3.17( 75.95%)d 0.00( 0.08%) 0.0000 0.4896 0.0037 -0.0002 0.8165 -0.0006 0.0545 0.0094 0.2994 -0.0114 0.0027 0.0164 0.0005 0.0216 -0.0090 ( 38.14%) 0.6175* H 16 s(100.00%) 1.0000 0.0011 ---------------- non-Lewis ---------------------------------------------------- 24. (0.01122) BD*( 1) C 1- C 2 ( 49.65%) 0.7046* C 1 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0038 -0.0022 0.1226 -0.0042 -0.1690 0.0167 0.7751 0.0271 -0.0005 0.0081 -0.0086 0.0006 0.0225 ( 50.35%) -0.7096* C 2 s( 32.76%)p 2.05( 67.16%)d 0.00( 0.08%) 0.0000 0.5723 -0.0027 -0.0012 -0.0616 -0.0001 0.3177 0.0333 -0.7522 -0.0006 -0.0008 0.0053 -0.0097 -0.0060 0.0253 25. (0.21294) BD*( 1) C 1- C 4 ( 50.00%) 0.7071* C 1 s( 4.27%)p22.40( 95.70%)d 0.01( 0.03%) 0.0000 0.2061 0.0155 0.0024 0.4127 -0.0170 -0.7918 0.0414 -0.3971 0.0067 -0.0008 0.0085 -0.0008 -0.0107 -0.0095 ( 50.00%) -0.7071* C 4 s( 4.27%)p22.40( 95.70%)d 0.01( 0.03%) 0.0000 0.2061 0.0155 0.0024 -0.4127 0.0170 0.7918 -0.0414 -0.3971 0.0067 -0.0008 -0.0085 0.0008 -0.0107 -0.0095 26. (0.02023) BD*( 1) C 1- H 12 ( 37.56%) 0.6129* C 1 s( 28.21%)p 2.54( 71.70%)d 0.00( 0.09%) 0.0000 -0.5309 -0.0160 -0.0023 0.7803 0.0005 0.1128 -0.0128 0.3087 0.0039 -0.0072 -0.0174 -0.0012 -0.0216 0.0067 ( 62.44%) -0.7902* H 12 s(100.00%) -1.0000 -0.0035 27. (0.01978) BD*( 1) C 1- C 13 ( 50.47%) 0.7104* C 1 s( 32.08%)p 2.12( 67.86%)d 0.00( 0.06%) 0.0000 0.5659 -0.0236 -0.0011 0.4522 0.0045 0.5735 0.0091 -0.3803 -0.0224 0.0169 -0.0073 -0.0139 -0.0054 -0.0049 ( 49.53%) -0.7038* C 13 s( 29.54%)p 2.38( 70.41%)d 0.00( 0.06%) 0.0000 0.5433 -0.0131 0.0006 -0.4235 -0.0076 -0.6167 -0.0089 0.3798 0.0000 0.0156 -0.0099 -0.0132 -0.0059 -0.0050 28. (0.00715) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 35.56%)p 1.81( 64.37%)d 0.00( 0.07%) 0.0000 0.5963 -0.0071 -0.0024 -0.1256 0.0094 -0.7796 -0.0176 0.1338 0.0424 0.0060 0.0021 -0.0006 -0.0243 -0.0108 ( 50.00%) -0.7071* C 3 s( 35.56%)p 1.81( 64.37%)d 0.00( 0.07%) 0.0000 0.5963 -0.0071 -0.0024 0.1256 -0.0094 0.7796 0.0176 0.1338 0.0424 0.0060 -0.0021 0.0006 -0.0243 -0.0108 29. (0.25228) BD*( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0009 0.0097 -0.0020 0.9702 -0.0221 -0.1823 0.0070 -0.1553 0.0102 -0.0232 -0.0086 -0.0001 -0.0063 0.0047 ( 50.00%) -0.7071* C 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0009 -0.0097 0.0020 0.9702 -0.0221 -0.1823 0.0070 0.1553 -0.0102 0.0232 -0.0086 -0.0001 0.0063 -0.0047 30. (0.02905) BD*( 1) C 2- H 11 ( 38.25%) 0.6184* C 2 s( 31.55%)p 2.17( 68.37%)d 0.00( 0.08%) 0.0000 -0.5617 -0.0069 -0.0031 -0.1947 0.0028 -0.5055 0.0078 -0.6247 0.0030 -0.0108 -0.0117 -0.0204 0.0061 -0.0083 ( 61.75%) -0.7858* H 11 s(100.00%) -1.0000 -0.0046 31. (0.01122) BD*( 1) C 3- C 4 ( 50.35%) 0.7096* C 3 s( 32.76%)p 2.05( 67.16%)d 0.00( 0.08%) 0.0000 -0.5723 0.0027 0.0012 -0.0616 -0.0001 0.3177 0.0333 0.7522 0.0006 0.0008 0.0053 -0.0097 0.0060 -0.0253 ( 49.65%) -0.7046* C 4 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 -0.5949 0.0038 0.0022 0.1226 -0.0042 -0.1690 0.0167 -0.7751 -0.0271 0.0005 0.0081 -0.0086 -0.0006 -0.0225 32. (0.02905) BD*( 1) C 3- H 10 ( 38.25%) 0.6184* C 3 s( 31.55%)p 2.17( 68.37%)d 0.00( 0.08%) 0.0000 -0.5617 -0.0069 -0.0031 0.1947 -0.0028 0.5055 -0.0078 -0.6247 0.0030 -0.0108 0.0117 0.0204 0.0061 -0.0083 ( 61.75%) -0.7858* H 10 s(100.00%) -1.0000 -0.0046 33. (0.01978) BD*( 1) C 4- C 5 ( 50.47%) 0.7104* C 4 s( 32.08%)p 2.12( 67.86%)d 0.00( 0.06%) 0.0000 0.5659 -0.0236 -0.0011 -0.4522 -0.0045 -0.5735 -0.0091 -0.3803 -0.0224 0.0169 0.0073 0.0139 -0.0054 -0.0049 ( 49.53%) -0.7038* C 5 s( 29.54%)p 2.38( 70.41%)d 0.00( 0.06%) 0.0000 0.5433 -0.0131 0.0006 0.4235 0.0076 0.6167 0.0089 0.3798 0.0000 0.0156 0.0099 0.0132 -0.0059 -0.0050 34. (0.02023) BD*( 1) C 4- H 9 ( 37.56%) 0.6129* C 4 s( 28.21%)p 2.54( 71.70%)d 0.00( 0.09%) 0.0000 -0.5309 -0.0160 -0.0023 -0.7803 -0.0005 -0.1128 0.0128 0.3087 0.0039 -0.0072 0.0174 0.0012 -0.0216 0.0067 ( 62.44%) -0.7902* H 9 s(100.00%) -1.0000 -0.0035 35. (0.00490) BD*( 1) C 5- H 6 ( 37.94%) 0.6159* C 5 s( 23.34%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4832 -0.0033 0.0004 0.0362 0.0098 -0.1321 0.0093 0.8641 -0.0036 0.0000 -0.0003 0.0082 0.0015 -0.0276 ( 62.06%) -0.7878* H 6 s(100.00%) -1.0000 -0.0001 36. (0.01124) BD*( 1) C 5- H 7 ( 37.99%) 0.6163* C 5 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 -0.4812 -0.0042 0.0002 -0.3892 0.0111 0.7733 0.0034 -0.1343 0.0057 0.0205 -0.0043 0.0064 0.0133 0.0130 ( 62.01%) -0.7875* H 7 s(100.00%) -1.0000 -0.0022 37. (0.00715) BD*( 1) C 5- H 8 ( 38.14%) 0.6175* C 5 s( 23.97%)p 3.17( 75.95%)d 0.00( 0.08%) 0.0000 -0.4896 -0.0037 0.0002 0.8165 -0.0006 0.0545 0.0094 -0.2994 0.0114 -0.0027 0.0164 0.0005 -0.0216 0.0090 ( 61.86%) -0.7865* H 8 s(100.00%) -1.0000 -0.0011 38. (0.00490) BD*( 1) C 13- H 14 ( 37.94%) 0.6159* C 13 s( 23.34%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4832 -0.0033 0.0004 -0.0362 -0.0098 0.1321 -0.0093 0.8641 -0.0036 0.0000 0.0003 -0.0082 0.0015 -0.0276 ( 62.06%) -0.7878* H 14 s(100.00%) -1.0000 -0.0001 39. (0.01124) BD*( 1) C 13- H 15 ( 37.99%) 0.6163* C 13 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 -0.4812 -0.0042 0.0002 0.3892 -0.0111 -0.7733 -0.0034 -0.1343 0.0057 0.0205 0.0043 -0.0064 0.0133 0.0130 ( 62.01%) -0.7875* H 15 s(100.00%) -1.0000 -0.0022 40. (0.00715) BD*( 1) C 13- H 16 ( 38.14%) 0.6175* C 13 s( 23.97%)p 3.17( 75.95%)d 0.00( 0.08%) 0.0000 -0.4896 -0.0037 0.0002 -0.8165 0.0006 -0.0545 -0.0094 -0.2994 0.0114 -0.0027 -0.0164 -0.0005 -0.0216 0.0090 ( 61.86%) -0.7865* H 16 s(100.00%) -1.0000 -0.0011 41. (0.00340) RY ( 1) C 1 s( 8.58%)p10.22( 87.75%)d 0.43( 3.67%) 0.0000 -0.0266 0.2916 -0.0102 -0.0060 -0.0915 0.0440 0.9236 0.0087 0.1187 0.0034 0.0947 0.1615 -0.0398 -0.0032 42. (0.00232) RY ( 2) C 1 s( 5.71%)p13.04( 74.43%)d 3.48( 19.86%) 0.0000 0.0025 0.2352 -0.0416 0.0210 0.4366 0.0141 -0.1645 -0.0192 0.7250 -0.0032 0.2846 0.1306 0.2979 -0.1087 43. (0.00156) RY ( 3) C 1 s( 0.39%)p99.99( 84.84%)d38.27( 14.77%) 0.0000 -0.0002 0.0620 -0.0042 -0.0053 -0.7806 0.0235 -0.1561 -0.0115 0.4627 -0.0948 0.1828 -0.1774 -0.2532 -0.0987 44. (0.00117) RY ( 4) C 1 s( 48.19%)p 0.46( 21.99%)d 0.62( 29.82%) 0.0000 0.0034 0.6900 -0.0758 0.0246 -0.1776 0.0109 -0.1914 0.0052 -0.3885 -0.1656 0.3018 -0.0540 0.3573 0.2218 45. (0.00028) RY ( 5) C 1 s( 21.38%)p 0.12( 2.58%)d 3.56( 76.04%) 0.0000 0.0010 0.4510 -0.1023 -0.0022 -0.0328 -0.0022 -0.0762 0.0025 0.1373 0.6011 -0.6077 -0.1689 -0.0359 0.0032 46. (0.00022) RY ( 6) C 1 s( 3.88%)p 2.08( 8.07%)d22.69( 88.05%) 0.0000 0.0029 0.1842 0.0698 0.0031 0.1010 0.0000 -0.0470 0.0306 -0.2595 0.1851 0.2718 -0.0479 -0.2228 -0.8488 47. (0.00008) RY ( 7) C 1 s( 17.07%)p 0.65( 11.08%)d 4.21( 71.85%) 48. (0.00002) RY ( 8) C 1 s( 11.84%)p 0.21( 2.45%)d 7.24( 85.71%) 49. (0.00001) RY ( 9) C 1 s( 35.40%)p 0.05( 1.73%)d 1.78( 62.87%) 50. (0.00000) RY (10) C 1 s( 47.61%)p 0.11( 5.28%)d 0.99( 47.12%) 51. (0.00378) RY ( 1) C 2 s( 3.39%)p27.18( 92.25%)d 1.28( 4.36%) 0.0000 -0.0091 0.1837 -0.0112 -0.0196 -0.6822 0.0231 -0.1891 -0.0025 0.6484 -0.0716 0.0696 -0.1719 0.0638 0.0041 52. (0.00244) RY ( 2) C 2 s( 0.37%)p99.99( 76.25%)d63.41( 23.39%) 0.0000 -0.0102 0.0599 -0.0001 0.0039 0.4188 0.0162 0.5918 0.0249 0.4857 -0.0877 -0.1003 -0.4398 -0.0462 -0.1434 53. (0.00096) RY ( 3) C 2 s( 9.38%)p 2.37( 22.19%)d 7.30( 68.43%) 0.0000 0.0181 0.2822 -0.1175 -0.0125 -0.1601 -0.0061 -0.0055 0.0099 -0.4427 -0.5727 0.2355 -0.4364 -0.1163 -0.3114 54. (0.00053) RY ( 4) C 2 s( 5.31%)p16.04( 85.14%)d 1.80( 9.55%) 0.0000 0.0031 0.1258 0.1930 -0.0135 -0.4664 -0.0346 0.7531 0.0226 -0.2545 0.1142 0.0677 0.2115 0.1298 0.1278 55. (0.00009) RY ( 5) C 2 s( 43.54%)p 0.09( 3.72%)d 1.21( 52.74%) 56. (0.00005) RY ( 6) C 2 s( 49.31%)p 0.22( 10.90%)d 0.81( 39.79%) 57. (0.00003) RY ( 7) C 2 s( 10.35%)p 0.24( 2.49%)d 8.42( 87.16%) 58. (0.00000) RY ( 8) C 2 s( 14.77%)p 0.19( 2.87%)d 5.58( 82.36%) 59. (0.00000) RY ( 9) C 2 s( 46.77%)p 0.03( 1.37%)d 1.11( 51.86%) 60. (0.00000) RY (10) C 2 s( 16.93%)p 0.18( 3.01%)d 4.73( 80.05%) 61. (0.00378) RY ( 1) C 3 s( 3.39%)p27.18( 92.25%)d 1.28( 4.36%) 0.0000 -0.0091 0.1837 -0.0112 0.0196 0.6822 -0.0231 0.1891 -0.0025 0.6484 -0.0716 -0.0696 0.1719 0.0638 0.0041 62. (0.00244) RY ( 2) C 3 s( 0.37%)p99.99( 76.25%)d63.41( 23.39%) 0.0000 -0.0102 0.0599 -0.0001 -0.0039 -0.4188 -0.0162 -0.5918 0.0249 0.4857 -0.0877 0.1003 0.4398 -0.0462 -0.1434 63. (0.00096) RY ( 3) C 3 s( 9.38%)p 2.37( 22.19%)d 7.30( 68.43%) 0.0000 0.0181 0.2822 -0.1175 0.0125 0.1601 0.0061 0.0055 0.0099 -0.4427 -0.5727 -0.2355 0.4364 -0.1163 -0.3114 64. (0.00053) RY ( 4) C 3 s( 5.31%)p16.04( 85.14%)d 1.80( 9.55%) 0.0000 0.0031 0.1258 0.1930 0.0135 0.4664 0.0346 -0.7531 0.0226 -0.2545 0.1142 -0.0677 -0.2115 0.1298 0.1278 65. (0.00009) RY ( 5) C 3 s( 43.54%)p 0.09( 3.72%)d 1.21( 52.74%) 66. (0.00005) RY ( 6) C 3 s( 49.31%)p 0.22( 10.90%)d 0.81( 39.79%) 67. (0.00003) RY ( 7) C 3 s( 10.35%)p 0.24( 2.49%)d 8.42( 87.16%) 68. (0.00000) RY ( 8) C 3 s( 14.77%)p 0.19( 2.87%)d 5.58( 82.36%) 69. (0.00000) RY ( 9) C 3 s( 46.77%)p 0.03( 1.37%)d 1.11( 51.86%) 70. (0.00000) RY (10) C 3 s( 16.93%)p 0.18( 3.01%)d 4.73( 80.05%) 71. (0.00340) RY ( 1) C 4 s( 8.58%)p10.22( 87.75%)d 0.43( 3.67%) 0.0000 -0.0266 0.2916 -0.0102 0.0060 0.0915 -0.0440 -0.9236 0.0087 0.1187 0.0034 -0.0947 -0.1615 -0.0398 -0.0032 72. (0.00232) RY ( 2) C 4 s( 5.71%)p13.04( 74.43%)d 3.48( 19.86%) 0.0000 0.0025 0.2352 -0.0416 -0.0210 -0.4366 -0.0141 0.1645 -0.0192 0.7250 -0.0032 -0.2846 -0.1306 0.2979 -0.1087 73. (0.00156) RY ( 3) C 4 s( 0.39%)p99.99( 84.84%)d38.27( 14.77%) 0.0000 -0.0002 0.0620 -0.0042 0.0053 0.7806 -0.0235 0.1561 -0.0115 0.4627 -0.0948 -0.1828 0.1774 -0.2532 -0.0987 74. (0.00117) RY ( 4) C 4 s( 48.19%)p 0.46( 21.99%)d 0.62( 29.82%) 0.0000 0.0034 0.6900 -0.0758 -0.0246 0.1776 -0.0109 0.1914 0.0052 -0.3885 -0.1656 -0.3018 0.0540 0.3573 0.2218 75. (0.00028) RY ( 5) C 4 s( 21.38%)p 0.12( 2.58%)d 3.56( 76.04%) 0.0000 0.0010 0.4510 -0.1023 0.0022 0.0328 0.0022 0.0762 0.0025 0.1373 0.6011 0.6077 0.1689 -0.0359 0.0032 76. (0.00022) RY ( 6) C 4 s( 3.88%)p 2.08( 8.07%)d22.69( 88.05%) 0.0000 0.0029 0.1842 0.0698 -0.0031 -0.1010 0.0000 0.0470 0.0306 -0.2595 0.1851 -0.2718 0.0479 -0.2228 -0.8488 77. (0.00008) RY ( 7) C 4 s( 17.07%)p 0.65( 11.08%)d 4.21( 71.85%) 78. (0.00002) RY ( 8) C 4 s( 11.84%)p 0.21( 2.45%)d 7.24( 85.71%) 79. (0.00001) RY ( 9) C 4 s( 35.40%)p 0.05( 1.73%)d 1.78( 62.87%) 80. (0.00000) RY (10) C 4 s( 47.61%)p 0.11( 5.28%)d 0.99( 47.12%) 81. (0.00239) RY ( 1) C 5 s( 0.42%)p99.99( 91.76%)d18.80( 7.82%) 0.0000 -0.0018 0.0607 0.0218 0.0119 0.5948 -0.0019 -0.0579 -0.0159 -0.7484 0.1131 -0.0525 -0.1066 0.1301 -0.1854 82. (0.00088) RY ( 2) C 5 s( 0.25%)p99.99( 59.32%)d99.99( 40.42%) 0.0000 -0.0027 0.0498 -0.0072 -0.0117 -0.4609 0.0150 0.4441 -0.0076 -0.4279 -0.1324 -0.2124 0.0055 -0.5211 -0.2646 83. (0.00023) RY ( 3) C 5 s( 22.79%)p 3.27( 74.60%)d 0.11( 2.61%) 0.0000 -0.0076 0.4742 -0.0547 0.0126 -0.4862 0.0161 -0.6649 0.0104 -0.2587 0.0730 0.0840 -0.0668 0.0881 -0.0386 84. (0.00006) RY ( 4) C 5 s( 55.44%)p 0.22( 12.02%)d 0.59( 32.54%) 85. (0.00002) RY ( 5) C 5 s( 21.25%)p 1.30( 27.62%)d 2.41( 51.14%) 86. (0.00000) RY ( 6) C 5 s( 6.94%)p 0.24( 1.67%)d13.17( 91.39%) 87. (0.00000) RY ( 7) C 5 s( 26.07%)p 0.68( 17.68%)d 2.16( 56.25%) 88. (0.00000) RY ( 8) C 5 s( 18.70%)p 0.11( 2.11%)d 4.24( 79.19%) 89. (0.00000) RY ( 9) C 5 s( 14.75%)p 0.44( 6.47%)d 5.34( 78.78%) 90. (0.00000) RY (10) C 5 s( 33.38%)p 0.21( 7.06%)d 1.78( 59.56%) 91. (0.00074) RY ( 1) H 6 s(100.00%) -0.0001 1.0000 92. (0.00131) RY ( 1) H 7 s(100.00%) -0.0022 1.0000 93. (0.00101) RY ( 1) H 8 s(100.00%) -0.0011 1.0000 94. (0.00146) RY ( 1) H 9 s(100.00%) -0.0035 1.0000 95. (0.00129) RY ( 1) H 10 s(100.00%) -0.0046 1.0000 96. (0.00129) RY ( 1) H 11 s(100.00%) -0.0046 1.0000 97. (0.00146) RY ( 1) H 12 s(100.00%) -0.0035 1.0000 98. (0.00239) RY ( 1) C 13 s( 0.42%)p99.99( 91.76%)d18.80( 7.82%) 0.0000 -0.0018 0.0607 0.0218 -0.0119 -0.5948 0.0019 0.0579 -0.0159 -0.7484 0.1131 0.0525 0.1066 0.1301 -0.1854 99. (0.00088) RY ( 2) C 13 s( 0.25%)p99.99( 59.32%)d99.99( 40.42%) 0.0000 -0.0027 0.0498 -0.0072 0.0117 0.4609 -0.0150 -0.4441 -0.0076 -0.4279 -0.1324 0.2124 -0.0055 -0.5211 -0.2646 100. (0.00023) RY ( 3) C 13 s( 22.79%)p 3.27( 74.60%)d 0.11( 2.61%) 0.0000 -0.0076 0.4742 -0.0547 -0.0126 0.4862 -0.0161 0.6649 0.0104 -0.2587 0.0730 -0.0840 0.0668 0.0881 -0.0386 101. (0.00006) RY ( 4) C 13 s( 55.44%)p 0.22( 12.02%)d 0.59( 32.54%) 102. (0.00002) RY ( 5) C 13 s( 21.25%)p 1.30( 27.62%)d 2.41( 51.14%) 103. (0.00000) RY ( 6) C 13 s( 6.94%)p 0.24( 1.67%)d13.17( 91.39%) 104. (0.00000) RY ( 7) C 13 s( 26.07%)p 0.68( 17.68%)d 2.16( 56.25%) 105. (0.00000) RY ( 8) C 13 s( 18.70%)p 0.11( 2.11%)d 4.24( 79.19%) 106. (0.00000) RY ( 9) C 13 s( 14.75%)p 0.44( 6.47%)d 5.34( 78.78%) 107. (0.00000) RY (10) C 13 s( 33.38%)p 0.21( 7.06%)d 1.78( 59.56%) 108. (0.00074) RY ( 1) H 14 s(100.00%) -0.0001 1.0000 109. (0.00131) RY ( 1) H 15 s(100.00%) -0.0022 1.0000 110. (0.00101) RY ( 1) H 16 s(100.00%) -0.0011 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 =============================================================================== 7. BD ( 1) C 1- C 2 17.7 295.0 15.0 306.5 4.2 158.6 104.6 5.0 8. BD ( 1) C 1- C 4 90.0 274.9 112.5 295.0 29.9 112.5 115.0 29.9 9. BD ( 1) C 1- H 12 113.1 190.7 111.2 188.7 2.6 -- -- -- 10. BD ( 1) C 1- C 13 116.8 54.9 117.2 53.0 1.7 -- -- -- 11. BD ( 1) C 2- C 3 90.0 262.3 82.2 261.0 7.9 82.2 81.0 7.9 12. BD ( 2) C 2- C 3 90.0 262.3 98.3 348.7 86.5 98.3 168.7 86.5 13. BD ( 1) C 2- H 11 41.9 63.1 41.2 67.8 3.2 -- -- -- 14. BD ( 1) C 3- C 4 162.3 295.0 158.6 284.6 5.0 15.0 126.5 4.2 15. BD ( 1) C 3- H 10 41.9 243.1 41.2 247.8 3.2 -- -- -- 16. BD ( 1) C 4- C 5 116.8 234.9 117.2 233.0 1.7 -- -- -- 17. BD ( 1) C 4- H 9 113.1 10.7 111.2 8.7 2.6 -- -- -- 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 7. BD ( 1) C 1- C 2 26. BD*( 1) C 1- H 12 0.50 1.04 0.020 7. BD ( 1) C 1- C 2 27. BD*( 1) C 1- C 13 0.62 0.98 0.022 7. BD ( 1) C 1- C 2 28. BD*( 1) C 2- C 3 1.37 1.17 0.036 7. BD ( 1) C 1- C 2 30. BD*( 1) C 2- H 11 1.00 1.03 0.029 7. BD ( 1) C 1- C 2 32. BD*( 1) C 3- H 10 4.43 1.03 0.060 7. BD ( 1) C 1- C 2 33. BD*( 1) C 4- C 5 0.66 0.98 0.023 7. BD ( 1) C 1- C 2 38. BD*( 1) C 13- H 14 0.89 1.00 0.027 7. BD ( 1) C 1- C 2 61. RY ( 1) C 3 1.12 1.30 0.034 7. BD ( 1) C 1- C 2 71. RY ( 1) C 4 0.54 1.52 0.026 7. BD ( 1) C 1- C 2 98. RY ( 1) C 13 1.10 1.35 0.034 8. BD ( 1) C 1- C 4 29. BD*( 2) C 2- C 3 35.49 0.27 0.087 8. BD ( 1) C 1- C 4 30. BD*( 1) C 2- H 11 5.36 0.70 0.055 8. BD ( 1) C 1- C 4 32. BD*( 1) C 3- H 10 5.36 0.70 0.055 8. BD ( 1) C 1- C 4 35. BD*( 1) C 5- H 6 0.94 0.67 0.022 8. BD ( 1) C 1- C 4 36. BD*( 1) C 5- H 7 3.55 0.66 0.043 8. BD ( 1) C 1- C 4 38. BD*( 1) C 13- H 14 0.94 0.67 0.022 8. BD ( 1) C 1- C 4 39. BD*( 1) C 13- H 15 3.55 0.66 0.043 8. BD ( 1) C 1- C 4 82. RY ( 2) C 5 0.71 1.46 0.029 8. BD ( 1) C 1- C 4 99. RY ( 2) C 13 0.71 1.46 0.029 9. BD ( 1) C 1- H 12 29. BD*( 2) C 2- C 3 3.33 0.52 0.037 9. BD ( 1) C 1- H 12 30. BD*( 1) C 2- H 11 1.26 0.95 0.031 9. BD ( 1) C 1- H 12 40. BD*( 1) C 13- H 16 2.29 0.92 0.041 9. BD ( 1) C 1- H 12 51. RY ( 1) C 2 0.94 1.21 0.030 9. BD ( 1) C 1- H 12 98. RY ( 1) C 13 0.66 1.27 0.026 10. BD ( 1) C 1- C 13 28. BD*( 1) C 2- C 3 0.70 1.15 0.025 10. BD ( 1) C 1- C 13 38. BD*( 1) C 13- H 14 0.54 0.98 0.021 10. BD ( 1) C 1- C 13 39. BD*( 1) C 13- H 15 0.55 0.97 0.021 10. BD ( 1) C 1- C 13 52. RY ( 2) C 2 0.96 1.89 0.038 11. BD ( 1) C 2- C 3 24. BD*( 1) C 1- C 2 1.10 1.09 0.031 11. BD ( 1) C 2- C 3 27. BD*( 1) C 1- C 13 3.04 0.99 0.049 11. BD ( 1) C 2- C 3 30. BD*( 1) C 2- H 11 1.50 1.05 0.035 11. BD ( 1) C 2- C 3 31. BD*( 1) C 3- C 4 1.10 1.09 0.031 11. BD ( 1) C 2- C 3 32. BD*( 1) C 3- H 10 1.50 1.05 0.035 11. BD ( 1) C 2- C 3 33. BD*( 1) C 4- C 5 3.04 0.99 0.049 11. BD ( 1) C 2- C 3 41. RY ( 1) C 1 0.91 1.53 0.033 11. BD ( 1) C 2- C 3 71. RY ( 1) C 4 0.91 1.53 0.033 12. BD ( 2) C 2- C 3 25. BD*( 1) C 1- C 4 26.66 0.24 0.071 12. BD ( 2) C 2- C 3 26. BD*( 1) C 1- H 12 4.08 0.72 0.048 12. BD ( 2) C 2- C 3 27. BD*( 1) C 1- C 13 3.14 0.66 0.040 12. BD ( 2) C 2- C 3 28. BD*( 1) C 2- C 3 0.69 0.85 0.022 12. BD ( 2) C 2- C 3 33. BD*( 1) C 4- C 5 3.14 0.66 0.040 12. BD ( 2) C 2- C 3 34. BD*( 1) C 4- H 9 4.08 0.72 0.048 13. BD ( 1) C 2- H 11 25. BD*( 1) C 1- C 4 1.06 0.49 0.020 13. BD ( 1) C 2- H 11 26. BD*( 1) C 1- H 12 0.75 0.97 0.024 13. BD ( 1) C 2- H 11 31. BD*( 1) C 3- C 4 1.25 1.01 0.032 13. BD ( 1) C 2- H 11 41. RY ( 1) C 1 0.62 1.45 0.027 14. BD ( 1) C 3- C 4 27. BD*( 1) C 1- C 13 0.66 0.98 0.023 14. BD ( 1) C 3- C 4 28. BD*( 1) C 2- C 3 1.37 1.17 0.036 14. BD ( 1) C 3- C 4 30. BD*( 1) C 2- H 11 4.43 1.03 0.060 14. BD ( 1) C 3- C 4 32. BD*( 1) C 3- H 10 1.00 1.03 0.029 14. BD ( 1) C 3- C 4 33. BD*( 1) C 4- C 5 0.62 0.98 0.022 14. BD ( 1) C 3- C 4 34. BD*( 1) C 4- H 9 0.50 1.04 0.020 14. BD ( 1) C 3- C 4 35. BD*( 1) C 5- H 6 0.89 1.00 0.027 14. BD ( 1) C 3- C 4 41. RY ( 1) C 1 0.54 1.52 0.026 14. BD ( 1) C 3- C 4 51. RY ( 1) C 2 1.12 1.30 0.034 14. BD ( 1) C 3- C 4 81. RY ( 1) C 5 1.10 1.35 0.034 15. BD ( 1) C 3- H 10 24. BD*( 1) C 1- C 2 1.25 1.01 0.032 15. BD ( 1) C 3- H 10 25. BD*( 1) C 1- C 4 1.06 0.49 0.020 15. BD ( 1) C 3- H 10 34. BD*( 1) C 4- H 9 0.75 0.97 0.024 15. BD ( 1) C 3- H 10 71. RY ( 1) C 4 0.62 1.45 0.027 16. BD ( 1) C 4- C 5 28. BD*( 1) C 2- C 3 0.70 1.15 0.025 16. BD ( 1) C 4- C 5 35. BD*( 1) C 5- H 6 0.54 0.98 0.021 16. BD ( 1) C 4- C 5 36. BD*( 1) C 5- H 7 0.55 0.97 0.021 16. BD ( 1) C 4- C 5 62. RY ( 2) C 3 0.96 1.89 0.038 17. BD ( 1) C 4- H 9 29. BD*( 2) C 2- C 3 3.33 0.52 0.037 17. BD ( 1) C 4- H 9 32. BD*( 1) C 3- H 10 1.26 0.95 0.031 17. BD ( 1) C 4- H 9 37. BD*( 1) C 5- H 8 2.29 0.92 0.041 17. BD ( 1) C 4- H 9 61. RY ( 1) C 3 0.94 1.21 0.030 17. BD ( 1) C 4- H 9 81. RY ( 1) C 5 0.66 1.27 0.026 18. BD ( 1) C 5- H 6 25. BD*( 1) C 1- C 4 1.30 0.48 0.022 18. BD ( 1) C 5- H 6 31. BD*( 1) C 3- C 4 2.85 1.00 0.048 19. BD ( 1) C 5- H 7 25. BD*( 1) C 1- C 4 6.69 0.47 0.050 19. BD ( 1) C 5- H 7 73. RY ( 3) C 4 0.71 1.42 0.028 20. BD ( 1) C 5- H 8 34. BD*( 1) C 4- H 9 2.74 0.96 0.046 20. BD ( 1) C 5- H 8 72. RY ( 2) C 4 0.56 1.58 0.026 21. BD ( 1) C 13- H 14 24. BD*( 1) C 1- C 2 2.85 1.00 0.048 21. BD ( 1) C 13- H 14 25. BD*( 1) C 1- C 4 1.30 0.48 0.022 22. BD ( 1) C 13- H 15 25. BD*( 1) C 1- C 4 6.69 0.47 0.050 22. BD ( 1) C 13- H 15 43. RY ( 3) C 1 0.71 1.42 0.028 23. BD ( 1) C 13- H 16 26. BD*( 1) C 1- H 12 2.74 0.96 0.046 23. BD ( 1) C 13- H 16 42. RY ( 2) C 1 0.56 1.58 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19364 2. CR ( 1) C 2 2.00000 -10.17033 3. CR ( 1) C 3 2.00000 -10.17033 4. CR ( 1) C 4 2.00000 -10.19364 5. CR ( 1) C 5 1.99999 -10.17652 6. CR ( 1) C 13 1.99999 -10.17652 7. BD ( 1) C 1- C 2 1.98122 -0.54730 32(v),28(g),61(v),98(v) 30(g),38(v),33(v),27(g) 71(v),26(g) 8. BD ( 1) C 1- C 4 1.72600 -0.21627 29(v),30(v),32(v),36(v) 39(v),35(v),38(v),82(v) 99(v) 9. BD ( 1) C 1- H 12 1.96955 -0.46487 29(v),40(v),30(v),51(v) 98(v) 10. BD ( 1) C 1- C 13 1.99248 -0.52919 52(v),28(v),39(g),38(g) 11. BD ( 1) C 2- C 3 1.98168 -0.55894 27(v),33(v),30(g),32(g) 24(g),31(g),41(v),71(v) 12. BD ( 2) C 2- C 3 1.80795 -0.22391 25(v),26(v),34(v),27(v) 33(v),28(g) 13. BD ( 1) C 2- H 11 1.98564 -0.47615 31(v),25(v),26(v),41(v) 14. BD ( 1) C 3- C 4 1.98122 -0.54730 30(v),28(g),51(v),81(v) 32(g),35(v),27(v),33(g) 41(v),34(g) 15. BD ( 1) C 3- H 10 1.98564 -0.47615 24(v),25(v),34(v),71(v) 16. BD ( 1) C 4- C 5 1.99248 -0.52919 62(v),28(v),36(g),35(g) 17. BD ( 1) C 4- H 9 1.96955 -0.46487 29(v),37(v),32(v),61(v) 81(v) 18. BD ( 1) C 5- H 6 1.98365 -0.46045 31(v),25(v) 19. BD ( 1) C 5- H 7 1.97232 -0.45867 25(v),73(v) 20. BD ( 1) C 5- H 8 1.99125 -0.46063 34(v),72(v) 21. BD ( 1) C 13- H 14 1.98365 -0.46045 24(v),25(v) 22. BD ( 1) C 13- H 15 1.97232 -0.45867 25(v),43(v) 23. BD ( 1) C 13- H 16 1.99125 -0.46063 26(v),42(v) ------ non-Lewis ---------------------------------- 24. BD*( 1) C 1- C 2 0.01122 0.53496 25. BD*( 1) C 1- C 4 0.21294 0.01526 26. BD*( 1) C 1- H 12 0.02023 0.49570 27. BD*( 1) C 1- C 13 0.01978 0.43135 28. BD*( 1) C 2- C 3 0.00715 0.62235 29. BD*( 2) C 2- C 3 0.25228 0.05227 30. BD*( 1) C 2- H 11 0.02905 0.48707 31. BD*( 1) C 3- C 4 0.01122 0.53496 32. BD*( 1) C 3- H 10 0.02905 0.48707 33. BD*( 1) C 4- C 5 0.01978 0.43135 34. BD*( 1) C 4- H 9 0.02023 0.49570 35. BD*( 1) C 5- H 6 0.00490 0.45348 36. BD*( 1) C 5- H 7 0.01124 0.44369 37. BD*( 1) C 5- H 8 0.00715 0.45936 38. BD*( 1) C 13- H 14 0.00490 0.45348 39. BD*( 1) C 13- H 15 0.01124 0.44369 40. BD*( 1) C 13- H 16 0.00715 0.45936 41. RY ( 1) C 1 0.00340 0.96985 42. RY ( 2) C 1 0.00232 1.12208 43. RY ( 3) C 1 0.00156 0.96283 44. RY ( 4) C 1 0.00117 1.44372 45. RY ( 5) C 1 0.00028 2.05335 46. RY ( 6) C 1 0.00022 2.02344 47. RY ( 7) C 1 0.00008 2.40401 48. RY ( 8) C 1 0.00002 1.98810 49. RY ( 9) C 1 0.00001 2.74407 50. RY (10) C 1 0.00000 2.81988 51. RY ( 1) C 2 0.00378 0.74815 52. RY ( 2) C 2 0.00244 1.36405 53. RY ( 3) C 2 0.00096 1.65970 54. RY ( 4) C 2 0.00053 0.91635 55. RY ( 5) C 2 0.00009 2.02476 56. RY ( 6) C 2 0.00005 1.56664 57. RY ( 7) C 2 0.00003 2.19993 58. RY ( 8) C 2 0.00000 2.32665 59. RY ( 9) C 2 0.00000 3.20454 60. RY (10) C 2 0.00000 2.34338 61. RY ( 1) C 3 0.00378 0.74815 62. RY ( 2) C 3 0.00244 1.36405 63. RY ( 3) C 3 0.00096 1.65970 64. RY ( 4) C 3 0.00053 0.91635 65. RY ( 5) C 3 0.00009 2.02476 66. RY ( 6) C 3 0.00005 1.56664 67. RY ( 7) C 3 0.00003 2.19993 68. RY ( 8) C 3 0.00000 2.32665 69. RY ( 9) C 3 0.00000 3.20454 70. RY (10) C 3 0.00000 2.34338 71. RY ( 1) C 4 0.00340 0.96985 72. RY ( 2) C 4 0.00232 1.12208 73. RY ( 3) C 4 0.00156 0.96283 74. RY ( 4) C 4 0.00117 1.44372 75. RY ( 5) C 4 0.00028 2.05335 76. RY ( 6) C 4 0.00022 2.02344 77. RY ( 7) C 4 0.00008 2.40401 78. RY ( 8) C 4 0.00002 1.98810 79. RY ( 9) C 4 0.00001 2.74407 80. RY (10) C 4 0.00000 2.81988 81. RY ( 1) C 5 0.00239 0.80581 82. RY ( 2) C 5 0.00088 1.24814 83. RY ( 3) C 5 0.00023 0.75995 84. RY ( 4) C 5 0.00006 2.08089 85. RY ( 5) C 5 0.00002 2.09343 86. RY ( 6) C 5 0.00000 2.21178 87. RY ( 7) C 5 0.00000 1.62630 88. RY ( 8) C 5 0.00000 2.04414 89. RY ( 9) C 5 0.00000 2.14015 90. RY (10) C 5 0.00000 2.60750 91. RY ( 1) H 6 0.00074 0.66064 92. RY ( 1) H 7 0.00131 0.66556 93. RY ( 1) H 8 0.00101 0.66080 94. RY ( 1) H 9 0.00146 0.66159 95. RY ( 1) H 10 0.00129 0.58392 96. RY ( 1) H 11 0.00129 0.58392 97. RY ( 1) H 12 0.00146 0.66159 98. RY ( 1) C 13 0.00239 0.80581 99. RY ( 2) C 13 0.00088 1.24814 100. RY ( 3) C 13 0.00023 0.75995 101. RY ( 4) C 13 0.00006 2.08089 102. RY ( 5) C 13 0.00002 2.09343 103. RY ( 6) C 13 0.00000 2.21178 104. RY ( 7) C 13 0.00000 1.62630 105. RY ( 8) C 13 0.00000 2.04414 106. RY ( 9) C 13 0.00000 2.14015 107. RY (10) C 13 0.00000 2.60750 108. RY ( 1) H 14 0.00074 0.66064 109. RY ( 1) H 15 0.00131 0.66556 110. RY ( 1) H 16 0.00101 0.66080 ------------------------------- Total Lewis 45.26779 ( 98.4082%) Valence non-Lewis 0.67950 ( 1.4772%) Rydberg non-Lewis 0.05271 ( 0.1146%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 4 S 1 12 S 1 13 D 2 3 S 2 11 S 3 4 S 3 10 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 13 14 S 13 15 S 13 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2401577 words of 99951294 available 30 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 30 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=0.73221, f(w)=0.96115 converged after 41 iterations Reference 2: rho*=1.12639, f(w)=0.97167 converged after 61 iterations Multi-ref( 2): D(W)=0.03444, F(W)=0.29259 converged after 215 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.59470 0.73221 0.04580 0.96115 0.96800 0.96800 2 0.40530 1.12639 0.07991 0.97167 0.97478 0.97478 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 1 0 0 0 0 0 0 0 1 1 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 0 4. C 1 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. C 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 38.83 2* 18.59 C 1- C 2, ( C 1- C 4), ( C 2- C 3), C 3- C 4 3 4.12 ( C 1- C 4), C 4 4 4.12 ( C 1- C 4), C 1 5 3.40 C 1- C 2, ( C 1- C 4), ( C 2- C 3), C 3 6 3.40 ( C 1- C 4), ( C 2- C 3), C 3- C 4, C 2 7 3.19 ( C 2- C 3), C 3 8 3.19 ( C 2- C 3), C 2 9 1.82 C 1- C 2, ( C 1- C 4), ( C 2- C 3), C 4 10 1.82 ( C 1- C 4), ( C 2- C 3), C 3- C 4, C 1 11 1.10 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 12 1.10 ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 2 13 1.00 C 1- C 2, ( C 1- C 13), ( C 2- C 3), C 13 14 1.00 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 15 0.78 ( C 1- C 4), C 4- C 5, ( C 5- H 7), C 1 16 0.78 ( C 1- C 4), C 1- C 13, ( C 13- H 15), C 4 17 (2) 0.67 C 1- C 2, ( C 1- C 4), ( C 2- H 11), H 11 18 (2) 0.67 ( C 1- C 4), C 3- C 4, ( C 3- H 10), H 10 19 0.53 C 1- C 2, ( C 1- C 4), ( C 2- C 3), C 4- C 5, ( C 5- H 7), C 3 20 0.53 ( C 1- C 4), C 1- C 13, ( C 2- C 3), C 3- C 4, ( C 13- H 15), C 2 21 0.43 C 1- C 2, ( C 1- H 12), ( C 2- C 3), H 12 22 0.43 ( C 2- C 3), C 3- C 4, ( C 4- H 9), H 9 23 0.39 ( C 1- C 4), C 4- C 5, ( C 5- H 7), H 7 24 0.39 ( C 1- C 4), C 1- C 13, ( C 13- H 15), H 15 25 0.37 ( C 1- C 2), C 2- C 3, ( C 3- H 10), H 10 26 0.37 C 2- C 3, ( C 2- H 11), ( C 3- C 4), H 11 27 0.32 C 1- C 2, C 1- C 2, ( C 1- C 4), ( C 1- H 12), ( C 2- C 3), ( C 2- H 11), C 3- C 4, H 12 28 0.32 C 1- C 2, ( C 1- C 4), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- H 9), H 9 29 (2) 0.30 C 1- C 2, ( C 1- C 4), ( C 2- C 3), C 4- C 5, ( C 5- H 6), C 3 30 (2) 0.30 ( C 1- C 4), C 1- C 13, ( C 2- C 3), C 3- C 4, ( C 13- H 14), C 2 31 0.29 ( C 1- C 4), C 4- C 5, ( C 5- H 6), C 1 32 0.29 ( C 1- C 4), C 1- C 13, ( C 13- H 14), C 4 33 0.26 ( C 1- H 12), C 1- C 13, ( C 13- H 16), H 16 34 0.26 C 4- C 5, ( C 4- H 9), ( C 5- H 8), H 8 35 0.25 ( C 1- C 4), C 1- C 13, ( C 2- C 3), C 3- C 4, ( C 13- H 15), H 15 36 0.25 C 1- C 2, ( C 1- C 4), ( C 2- C 3), C 4- C 5, ( C 5- H 7), H 7 37 0.25 C 1- C 2, ( C 1- C 4), ( C 2- H 11), C 4 38 0.25 ( C 1- C 4), C 3- C 4, ( C 3- H 10), C 1 39 0.22 C 4- C 5, ( C 4- H 9), ( C 5- H 8), H 9 40 0.22 ( C 1- H 12), C 1- C 13, ( C 13- H 16), H 12 41 0.17 C 1- C 2, ( C 1- C 4), ( C 1- H 12), C 1- C 13, ( C 2- C 3), C 3- C 4, ( C 13- H 16), H 16 42 0.17 C 1- C 2, ( C 1- C 4), ( C 2- C 3), C 3- C 4, C 4- C 5, ( C 4- H 9), ( C 5- H 8), H 8 43 0.16 C 1- C 2, ( C 1- C 4), ( C 2- C 3), C 3- C 4, C 4- C 5, ( C 4- H 9), ( C 5- H 8), H 9 44 0.16 C 1- C 2, ( C 1- C 4), ( C 1- H 12), C 1- C 13, ( C 2- C 3), C 3- C 4, ( C 13- H 16), H 12 45 0.16 ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 46 0.16 ( C 1- C 2), C 1- C 13, ( C 13- H 14), C 2 47 0.16 C 1- C 2, ( C 1- H 12), ( C 2- H 11), H 11 48 0.16 C 3- C 4, ( C 3- H 10), ( C 4- H 9), H 10 49 0.15 ( C 1- C 4), ( C 2- C 3), ( C 2- H 11), C 3- C 4, C 2, H 11 50 0.15 C 1- C 2, ( C 1- C 4), ( C 2- C 3), ( C 3- H 10), C 3, H 10 51 0.14 C 2- C 3, ( C 2- H 11), ( C 3- C 4), C 4 52 0.14 ( C 1- C 2), C 2- C 3, ( C 3- H 10), C 1 53 0.13 ( C 1- C 2), ( C 2- C 3), C 2, C 3 54 0.13 ( C 2- C 3), ( C 3- C 4), C 2, C 3 55 0.10 C 1- C 2, C 1- C 2, ( C 1- C 4), ( C 1- H 12), ( C 2- C 3), ( C 2- H 11), C 3- C 4, H 11 56 0.10 C 1- C 2, ( C 1- C 4), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- H 9), H 10 57-70 0.85 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0756 1.3011 0.0000 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.2149 0.0000 0.4657 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0863 0.0000 0.0688 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.3011 0.0956 1.5492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.2149 --- 1.4721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0863 --- 0.0772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.5492 0.0956 1.3011 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4721 --- 1.2149 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0772 --- 0.0863 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.5345 0.0000 1.3011 0.0756 1.0248 0.0000 0.0000 0.0000 0.9708 c 0.4657 0.0000 1.2149 --- 0.9793 0.0000 0.0000 0.0000 0.7312 i 0.0688 0.0000 0.0863 --- 0.0455 0.0000 0.0000 0.0000 0.2396 5. C t 0.0000 0.0000 0.0000 1.0248 0.0105 0.9925 0.9804 0.9918 0.0000 c 0.0000 0.0000 0.0000 0.9793 --- 0.7531 0.7448 0.7565 0.0000 i 0.0000 0.0000 0.0000 0.0455 --- 0.2394 0.2356 0.2353 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9925 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7531 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2394 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9804 0.0000 0.0064 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7448 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2356 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9918 0.0000 0.0000 0.0044 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7565 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2353 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 0.0000 0.0113 c 0.0000 0.0000 0.0000 0.7312 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2396 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 1.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 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 0.0000 0.0000 i 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 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 0.0000 0.0000 16. H t 0.0000 0.0000 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 0.0000 0.0000 i 0.0000 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 0.9708 1.0248 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7312 0.9793 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2396 0.0455 0.0000 0.0000 0.0000 2. C t 0.0000 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7475 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. 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 5. 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 6. 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 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 0.0156 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 0.0156 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 0.0113 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. C t 0.0000 0.0000 0.0000 0.0105 0.9925 0.9804 0.9918 c 0.0000 0.0000 0.0000 --- 0.7531 0.7448 0.7565 i 0.0000 0.0000 0.0000 --- 0.2394 0.2356 0.2353 14. H t 0.0000 0.0000 0.0000 0.9925 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7531 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2394 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9804 0.0000 0.0064 0.0000 c 0.0000 0.0000 0.0000 0.7448 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.2356 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.9918 0.0000 0.0000 0.0044 c 0.0000 0.0000 0.0000 0.7565 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2353 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.8312 3.3911 0.4401 2. C 3.8277 3.4345 0.3932 3. C 3.8277 3.4345 0.3932 4. C 3.8312 3.3911 0.4401 5. C 3.9895 3.2337 0.7558 6. H 0.9925 0.7531 0.2394 7. H 0.9804 0.7448 0.2356 8. H 0.9918 0.7565 0.2353 9. H 0.9708 0.7312 0.2396 10. H 0.9773 0.7475 0.2298 11. H 0.9773 0.7475 0.2298 12. H 0.9708 0.7312 0.2396 13. C 3.9895 3.2337 0.7558 14. H 0.9925 0.7531 0.2394 15. H 0.9804 0.7448 0.2356 16. H 0.9918 0.7565 0.2353 $NRTSTR STR ! Wgt = 38.83% BOND S 1 2 S 1 4 S 1 12 S 1 13 D 2 3 S 2 11 S 3 4 S 3 10 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 13 14 S 13 15 S 13 16 END END STR ! Wgt = 18.59% BOND D 1 2 S 1 12 S 1 13 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 13 14 S 13 15 S 13 16 END END $END Maximum scratch memory used by NBO was 2697926 words (20.58 MB) Maximum scratch memory used by G09NBO was 69866 words (0.53 MB) Read Unf file /scratch/webmo-13362/366783/Gau-18784.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H10 TS ring breaking s-cis,E,E-2,4-hexadiene NAtoms= 16 NBasis= 110 NBsUse= 110 ICharg= 0 Multip= 1 NE= 46 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= -234.556200963 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C6H10\BESSELMAN\14-Apr-2019\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 6H10 TS ring breaking s-cis,E,E-2,4-hexadiene\\0,1\C\C,1,1.431488245\C ,2,1.374067537,1,104.8485495\C,1,2.159754565,2,73.3821372,3,-12.962489 62,0\C,4,1.509595143,1,133.1340566,2,134.4579897,0\H,5,1.096562986,4,1 11.0736792,1,54.73886021,0\H,5,1.101556512,4,110.9968899,1,173.0407765 ,0\H,5,1.095153359,4,112.2380662,1,-66.29441331,0\H,4,1.085755437,1,84 .70511317,2,-106.9224505,0\H,3,1.090677526,2,129.0766967,1,-153.787408 5,0\H,2,1.090677526,3,129.0766967,4,-153.7874085,0\H,1,1.085755437,2,1 16.2936557,3,62.27096279,0\C,1,1.509595143,2,124.4159418,3,-144.295005 1,0\H,13,1.096562986,1,111.0736792,2,154.3431562,0\H,13,1.101556512,1, 110.9968899,2,-87.35492747,0\H,13,1.095153359,1,112.2380662,2,33.30988 271,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-234.556201\RMSD=5.287e-0 9\Dipole=0.0624959,0.0421305,-0.2357284\Quadrupole=0.9748107,-0.982432 3,0.0076217,-0.3106451,0.2029422,-0.2579277\PG=C02 [X(C6H10)]\\@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 0 minutes 43.7 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 09:36:10 2019.