Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114316/Gau-25584.inp" -scrdir="/scratch/webmo-13362/114316/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25585. 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 26-Apr-2017 ****************************************** ------------------------------------------------------------------ #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; ----------------------- C2H6 ethane eclipsed TS ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.5449 B2 1.09503 B3 1.09503 B4 1.09503 B5 1.09503 B6 1.09503 B7 1.09503 A1 111.79174 A2 111.79174 A3 111.79173 A4 111.79173 A5 111.79174 A6 111.79174 D1 120.00005 D2 -119.99997 D3 119.99997 D4 -120.00005 D5 0. 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 1.544898 3 1 0 1.016783 0.000000 1.951412 4 1 0 -0.508392 0.880559 1.951412 5 1 0 -0.508391 -0.880560 1.951412 6 1 0 -0.508391 -0.880560 -0.406514 7 1 0 -0.508392 0.880559 -0.406514 8 1 0 1.016783 0.000000 -0.406514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544898 0.000000 3 H 2.200422 1.095035 0.000000 4 H 2.200422 1.095035 1.761120 0.000000 5 H 2.200422 1.095035 1.761119 1.761119 0.000000 6 H 1.095035 2.200422 2.943018 2.943018 2.357926 7 H 1.095035 2.200422 2.943019 2.357926 2.943018 8 H 1.095035 2.200422 2.357926 2.943019 2.943018 6 7 8 6 H 0.000000 7 H 1.761119 0.000000 8 H 1.761119 1.761120 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772449 2 6 0 0.000000 0.000000 -0.772449 3 1 0 0.880560 -0.508391 -1.178963 4 1 0 -0.880560 -0.508391 -1.178963 5 1 0 0.000000 1.016783 -1.178963 6 1 0 0.000000 1.016783 1.178963 7 1 0 -0.880560 -0.508391 1.178963 8 1 0 0.880560 -0.508391 1.178963 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8396357 19.5496494 19.5496494 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 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 **** 4 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 **** 5 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 **** 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 **** There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9408020061 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 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. NBasis= 42 RedAO= T EigKep= 8.20D-03 NBF= 15 6 6 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 6 15 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 (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (E') (E') (A2") (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (A2") The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1296348. 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) = -79.8259275182 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17186 -10.17167 -0.74409 -0.61357 -0.42863 Alpha occ. eigenvalues -- -0.42863 -0.36232 -0.33815 -0.33815 Alpha virt. eigenvalues -- 0.10539 0.13530 0.13530 0.15449 0.23693 Alpha virt. eigenvalues -- 0.23693 0.24193 0.51853 0.53490 0.53490 Alpha virt. eigenvalues -- 0.66574 0.68983 0.68983 0.85849 0.85849 Alpha virt. eigenvalues -- 0.91527 0.91527 0.91678 0.97776 1.03891 Alpha virt. eigenvalues -- 1.46796 1.49011 1.49011 1.91571 2.06007 Alpha virt. eigenvalues -- 2.06007 2.12865 2.12865 2.41914 2.41914 Alpha virt. eigenvalues -- 2.57871 4.13145 4.38550 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A2")--O (A1')--O (A2")--O (E')--O Eigenvalues -- -10.17186 -10.17167 -0.74409 -0.61357 -0.42863 1 1 C 1S 0.70201 0.70220 -0.14812 -0.12965 0.00000 2 2S 0.03499 0.03542 0.28260 0.25596 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31788 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00012 -0.00010 -0.05070 0.13069 0.00000 6 3S -0.00856 -0.01513 0.23999 0.25909 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.14046 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00088 0.00186 -0.00714 0.04746 0.00000 10 4XX -0.00653 -0.00632 -0.00141 0.00555 0.00000 11 4YY -0.00653 -0.00632 -0.00141 0.00555 0.00000 12 4ZZ -0.00686 -0.00616 0.00499 -0.01464 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01392 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00367 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70201 -0.70220 -0.14812 0.12965 0.00000 17 2S 0.03499 -0.03542 0.28260 -0.25596 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.31788 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00012 -0.00010 0.05070 0.13069 0.00000 21 3S -0.00856 0.01513 0.23999 -0.25909 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.14046 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00088 0.00186 0.00714 0.04746 0.00000 25 4XX -0.00653 0.00632 -0.00141 -0.00555 0.00000 26 4YY -0.00653 0.00632 -0.00141 -0.00555 0.00000 27 4ZZ -0.00686 0.00616 0.00499 0.01464 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.01392 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00367 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00017 -0.00009 0.08626 -0.11762 0.15422 32 2S 0.00187 -0.00202 0.01977 -0.04359 0.12302 33 4 H 1S -0.00017 -0.00009 0.08626 -0.11762 -0.15422 34 2S 0.00187 -0.00202 0.01977 -0.04359 -0.12302 35 5 H 1S -0.00017 -0.00009 0.08626 -0.11762 0.00000 36 2S 0.00187 -0.00202 0.01977 -0.04359 0.00000 37 6 H 1S -0.00017 0.00009 0.08626 0.11762 0.00000 38 2S 0.00187 0.00202 0.01977 0.04359 0.00000 39 7 H 1S -0.00017 0.00009 0.08626 0.11762 -0.15422 40 2S 0.00187 0.00202 0.01977 0.04359 -0.12302 41 8 H 1S -0.00017 0.00009 0.08626 0.11762 0.15422 42 2S 0.00187 0.00202 0.01977 0.04359 0.12302 6 7 8 9 10 (E')--O (A1')--O (E")--O (E")--O (A1')--V Eigenvalues -- -0.42863 -0.36232 -0.33815 -0.33815 0.10539 1 1 C 1S 0.00000 0.01898 0.00000 0.00000 -0.09796 2 2S 0.00000 -0.04571 0.00000 0.00000 0.12423 3 2PX 0.00000 0.00000 0.00000 0.31709 0.00000 4 2PY 0.31788 0.00000 0.31709 0.00000 0.00000 5 2PZ 0.00000 0.41044 0.00000 0.00000 0.12591 6 3S 0.00000 -0.05010 0.00000 0.00000 1.58334 7 3PX 0.00000 0.00000 0.00000 0.16265 0.00000 8 3PY 0.14046 0.00000 0.16265 0.00000 0.00000 9 3PZ 0.00000 0.19408 0.00000 0.00000 0.49954 10 4XX -0.01205 0.01022 -0.01278 0.00000 -0.01136 11 4YY 0.01205 0.01022 0.01278 0.00000 -0.01136 12 4ZZ 0.00000 -0.01198 0.00000 0.00000 0.00243 13 4XY 0.00000 0.00000 0.00000 -0.01476 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.02195 0.00000 15 4YZ 0.00367 0.00000 0.02195 0.00000 0.00000 16 2 C 1S 0.00000 0.01898 0.00000 0.00000 -0.09796 17 2S 0.00000 -0.04571 0.00000 0.00000 0.12423 18 2PX 0.00000 0.00000 0.00000 -0.31709 0.00000 19 2PY 0.31788 0.00000 -0.31709 0.00000 0.00000 20 2PZ 0.00000 -0.41044 0.00000 0.00000 -0.12591 21 3S 0.00000 -0.05010 0.00000 0.00000 1.58334 22 3PX 0.00000 0.00000 0.00000 -0.16265 0.00000 23 3PY 0.14046 0.00000 -0.16265 0.00000 0.00000 24 3PZ 0.00000 -0.19408 0.00000 0.00000 -0.49954 25 4XX -0.01205 0.01022 0.01278 0.00000 -0.01136 26 4YY 0.01205 0.01022 -0.01278 0.00000 -0.01136 27 4ZZ 0.00000 -0.01198 0.00000 0.00000 0.00243 28 4XY 0.00000 0.00000 0.00000 0.01476 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.02195 0.00000 30 4YZ -0.00367 0.00000 0.02195 0.00000 0.00000 31 3 H 1S -0.08904 0.08174 0.10736 -0.18595 -0.01514 32 2S -0.07103 0.07737 0.10205 -0.17675 -0.77750 33 4 H 1S -0.08904 0.08174 0.10736 0.18595 -0.01514 34 2S -0.07103 0.07737 0.10205 0.17675 -0.77750 35 5 H 1S 0.17808 0.08174 -0.21472 0.00000 -0.01514 36 2S 0.14205 0.07737 -0.20409 0.00000 -0.77750 37 6 H 1S 0.17808 0.08174 0.21472 0.00000 -0.01514 38 2S 0.14205 0.07737 0.20409 0.00000 -0.77750 39 7 H 1S -0.08904 0.08174 -0.10736 -0.18595 -0.01514 40 2S -0.07103 0.07737 -0.10205 -0.17675 -0.77750 41 8 H 1S -0.08904 0.08174 -0.10736 0.18595 -0.01514 42 2S -0.07103 0.07737 -0.10205 0.17675 -0.77750 11 12 13 14 15 (E')--V (E')--V (A2")--V (E")--V (E")--V Eigenvalues -- 0.13530 0.13530 0.15449 0.23693 0.23693 1 1 C 1S 0.00000 0.00000 -0.13437 0.00000 0.00000 2 2S 0.00000 0.00000 0.12439 0.00000 0.00000 3 2PX 0.00000 -0.26464 0.00000 0.00000 0.33246 4 2PY -0.26464 0.00000 0.00000 0.33246 0.00000 5 2PZ 0.00000 0.00000 0.01374 0.00000 0.00000 6 3S 0.00000 0.00000 2.33502 0.00000 0.00000 7 3PX 0.00000 -0.75121 0.00000 0.00000 1.24060 8 3PY -0.75121 0.00000 0.00000 1.24060 0.00000 9 3PZ 0.00000 0.00000 -0.29264 0.00000 0.00000 10 4XX -0.01379 0.00000 -0.00718 0.00329 0.00000 11 4YY 0.01379 0.00000 -0.00718 -0.00329 0.00000 12 4ZZ 0.00000 0.00000 -0.01928 0.00000 0.00000 13 4XY 0.00000 -0.01592 0.00000 0.00000 0.00380 14 4XZ 0.00000 0.01509 0.00000 0.00000 0.01091 15 4YZ 0.01509 0.00000 0.00000 0.01091 0.00000 16 2 C 1S 0.00000 0.00000 0.13437 0.00000 0.00000 17 2S 0.00000 0.00000 -0.12439 0.00000 0.00000 18 2PX 0.00000 -0.26464 0.00000 0.00000 -0.33246 19 2PY -0.26464 0.00000 0.00000 -0.33246 0.00000 20 2PZ 0.00000 0.00000 0.01374 0.00000 0.00000 21 3S 0.00000 0.00000 -2.33502 0.00000 0.00000 22 3PX 0.00000 -0.75121 0.00000 0.00000 -1.24060 23 3PY -0.75121 0.00000 0.00000 -1.24060 0.00000 24 3PZ 0.00000 0.00000 -0.29264 0.00000 0.00000 25 4XX -0.01379 0.00000 0.00718 -0.00329 0.00000 26 4YY 0.01379 0.00000 0.00718 0.00329 0.00000 27 4ZZ 0.00000 0.00000 0.01928 0.00000 0.00000 28 4XY 0.00000 -0.01592 0.00000 0.00000 -0.00380 29 4XZ 0.00000 -0.01509 0.00000 0.00000 0.01091 30 4YZ -0.01509 0.00000 0.00000 0.01091 0.00000 31 3 H 1S -0.04907 0.08499 0.01237 -0.02272 0.03935 32 2S -0.55577 0.96262 0.78550 -0.72537 1.25639 33 4 H 1S -0.04907 -0.08499 0.01237 -0.02272 -0.03935 34 2S -0.55577 -0.96262 0.78550 -0.72537 -1.25639 35 5 H 1S 0.09813 0.00000 0.01237 0.04544 0.00000 36 2S 1.11153 0.00000 0.78550 1.45075 0.00000 37 6 H 1S 0.09813 0.00000 -0.01237 -0.04544 0.00000 38 2S 1.11153 0.00000 -0.78550 -1.45075 0.00000 39 7 H 1S -0.04907 -0.08499 -0.01237 0.02272 0.03935 40 2S -0.55577 -0.96262 -0.78550 0.72537 1.25639 41 8 H 1S -0.04907 0.08499 -0.01237 0.02272 -0.03935 42 2S -0.55577 0.96262 -0.78550 0.72537 -1.25639 16 17 18 19 20 (A2")--V (A1')--V (E')--V (E')--V (A2")--V Eigenvalues -- 0.24193 0.51853 0.53490 0.53490 0.66574 1 1 C 1S 0.04169 0.00985 0.00000 0.00000 -0.04720 2 2S -0.03818 0.03344 0.00000 0.00000 0.34049 3 2PX 0.00000 0.00000 -0.49944 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.49944 0.00000 5 2PZ 0.37070 -0.61890 0.00000 0.00000 -0.76632 6 3S -0.72442 0.39503 0.00000 0.00000 -0.92886 7 3PX 0.00000 0.00000 0.75060 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.75060 0.00000 9 3PZ 1.67545 0.93662 0.00000 0.00000 1.79076 10 4XX -0.01220 -0.03606 0.00000 0.05936 0.03234 11 4YY -0.01220 -0.03606 0.00000 -0.05936 0.03234 12 4ZZ 0.03031 0.10975 0.00000 0.00000 -0.07342 13 4XY 0.00000 0.00000 0.06854 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.05126 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.05126 0.00000 16 2 C 1S -0.04169 0.00985 0.00000 0.00000 0.04720 17 2S 0.03818 0.03344 0.00000 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0.03870 -0.01663 -0.05144 -0.07589 12 4ZZ 0.00000 -0.08570 -0.06584 -0.16324 -0.00288 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.04452 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.05676 -0.03904 -0.05470 0.13154 17 2S 0.00000 -0.28670 0.90868 -1.44712 1.60177 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.55526 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.36394 -0.35943 0.00007 0.00436 21 3S 0.00000 0.38570 -1.91498 3.16174 -5.74783 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.85020 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.17776 0.64701 -0.53176 -1.28736 25 4XX 0.12270 0.03870 0.01663 -0.05144 0.07589 26 4YY -0.12270 0.03870 0.01663 -0.05144 0.07589 27 4ZZ 0.00000 -0.08570 0.06584 -0.16324 0.00288 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.04452 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.31558 0.51631 -0.41255 -0.13407 0.45564 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0.00864 -0.00866 -0.00500 41 8 H 1S -0.00216 -0.00454 -0.00978 0.00930 -0.00537 42 2S -0.00236 -0.00298 -0.00864 0.00866 -0.00500 16 17 18 19 20 16 2 C 1S 2.05001 17 2S -0.05296 0.29990 18 2PX 0.00000 0.00000 0.40319 19 2PY 0.00000 0.00000 0.00000 0.40319 20 2PZ 0.00327 -0.00073 0.00000 0.00000 0.37622 21 3S -0.17344 0.27119 0.00000 0.00000 -0.00226 22 3PX 0.00000 0.00000 0.19245 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19245 0.00000 24 3PZ 0.00145 -0.00259 0.00000 0.00000 0.17245 25 4XX -0.01868 0.00021 0.00000 -0.01577 -0.00999 26 4YY -0.01868 0.00021 0.00000 0.01577 -0.00999 27 4ZZ -0.01642 -0.00450 0.00000 0.00000 0.01417 28 4XY 0.00000 0.00000 -0.01821 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01625 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01625 0.00000 31 3 H 1S -0.05307 0.10149 0.21598 -0.12469 -0.08910 32 2S -0.00876 0.02669 0.19030 -0.10987 -0.07290 33 4 H 1S -0.05307 0.10149 -0.21598 -0.12469 -0.08910 34 2S -0.00876 0.02669 -0.19030 -0.10987 -0.07290 35 5 H 1S -0.05307 0.10149 0.00000 0.24939 -0.08910 36 2S -0.00876 0.02669 0.00000 0.21974 -0.07290 37 6 H 1S 0.00769 -0.01895 0.00000 -0.02295 -0.02760 38 2S 0.00817 -0.01823 0.00000 -0.03912 -0.05011 39 7 H 1S 0.00769 -0.01895 0.01988 0.01148 -0.02760 40 2S 0.00817 -0.01823 0.03388 0.01956 -0.05011 41 8 H 1S 0.00769 -0.01895 -0.01988 0.01148 -0.02760 42 2S 0.00817 -0.01823 -0.03388 0.01956 -0.05011 21 22 23 24 25 21 3S 0.25507 22 3PX 0.00000 0.09237 23 3PY 0.00000 0.00000 0.09237 24 3PZ -0.00168 0.00000 0.00000 0.07995 25 4XX 0.00148 0.00000 -0.00754 -0.00450 0.00106 26 4YY 0.00148 0.00000 0.00754 -0.00450 -0.00018 27 4ZZ -0.00369 0.00000 0.00000 0.00612 -0.00025 28 4XY 0.00000 -0.00871 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00817 0.00000 0.00065 31 3 H 1S 0.09416 0.10382 -0.05994 -0.04166 0.00763 32 2S 0.02423 0.09206 -0.05315 -0.03389 0.00628 33 4 H 1S 0.09416 -0.10382 -0.05994 -0.04166 0.00763 34 2S 0.02423 -0.09206 -0.05315 -0.03389 0.00628 35 5 H 1S 0.09416 0.00000 0.11988 -0.04166 -0.00705 36 2S 0.02423 0.00000 0.10630 -0.03389 -0.00668 37 6 H 1S -0.02773 0.00000 -0.01982 -0.01933 0.00132 38 2S -0.02083 0.00000 -0.02648 -0.02560 0.00284 39 7 H 1S -0.02773 0.01717 0.00991 -0.01933 -0.00047 40 2S -0.02083 0.02294 0.01324 -0.02560 0.00015 41 8 H 1S -0.02773 -0.01717 0.00991 -0.01933 -0.00047 42 2S -0.02083 -0.02294 0.01324 -0.02560 0.00015 26 27 28 29 30 26 4YY 0.00106 27 4ZZ -0.00025 0.00094 28 4XY 0.00000 0.00000 0.00082 29 4XZ 0.00000 0.00000 0.00075 0.00099 30 4YZ -0.00065 0.00000 0.00000 0.00000 0.00099 31 3 H 1S -0.00216 -0.00454 -0.00978 -0.00930 0.00537 32 2S -0.00236 -0.00298 -0.00864 -0.00866 0.00500 33 4 H 1S -0.00216 -0.00454 0.00978 0.00930 0.00537 34 2S -0.00236 -0.00298 0.00864 0.00866 0.00500 35 5 H 1S 0.01252 -0.00454 0.00000 0.00000 -0.01073 36 2S 0.01060 -0.00298 0.00000 0.00000 -0.01000 37 6 H 1S -0.00107 0.00235 0.00000 0.00000 0.00812 38 2S -0.00075 -0.00038 0.00000 0.00000 0.00792 39 7 H 1S 0.00072 0.00235 -0.00120 -0.00703 -0.00406 40 2S 0.00194 -0.00038 -0.00179 -0.00686 -0.00396 41 8 H 1S 0.00072 0.00235 0.00120 0.00703 -0.00406 42 2S 0.00194 -0.00038 0.00179 0.00686 -0.00396 31 32 33 34 35 31 3 H 1S 0.21155 32 2S 0.16455 0.14023 33 4 H 1S -0.02190 -0.04281 0.21155 34 2S -0.04281 -0.04526 0.16455 0.14023 35 5 H 1S -0.02190 -0.04281 -0.02190 -0.04281 0.21155 36 2S -0.04281 -0.04526 -0.04281 -0.04526 0.16455 37 6 H 1S 0.01496 0.02433 0.01496 0.02433 -0.02821 38 2S 0.02433 0.03043 0.02433 0.03043 -0.03125 39 7 H 1S 0.01496 0.02433 -0.02821 -0.03125 0.01496 40 2S 0.02433 0.03043 -0.03125 -0.03400 0.02433 41 8 H 1S -0.02821 -0.03125 0.01496 0.02433 0.01496 42 2S -0.03125 -0.03400 0.02433 0.03043 0.02433 36 37 38 39 40 36 2S 0.14023 37 6 H 1S -0.03125 0.21155 38 2S -0.03400 0.16455 0.14023 39 7 H 1S 0.02433 -0.02190 -0.04281 0.21155 40 2S 0.03043 -0.04281 -0.04526 0.16455 0.14023 41 8 H 1S 0.02433 -0.02190 -0.04281 -0.02190 -0.04281 42 2S 0.03043 -0.04281 -0.04526 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0.02120 0.01211 42 2S -0.00080 0.01265 0.04065 0.01355 0.00719 6 7 8 9 10 6 3S 0.25507 7 3PX 0.00000 0.09237 8 3PY 0.00000 0.00000 0.09237 9 3PZ 0.00000 0.00000 0.00000 0.07995 10 4XX 0.00093 0.00000 0.00000 0.00000 0.00106 11 4YY 0.00093 0.00000 0.00000 0.00000 -0.00006 12 4ZZ -0.00232 0.00000 0.00000 0.00000 -0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00016 0.00000 0.00000 -0.00191 0.00000 17 2S 0.00223 0.00000 0.00000 0.02306 -0.00022 18 2PX 0.00000 -0.00256 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00256 0.00000 0.00000 20 2PZ 0.02957 0.00000 0.00000 0.03398 -0.00058 21 3S -0.00699 0.00000 0.00000 0.02770 -0.00089 22 3PX 0.00000 -0.00655 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00655 0.00000 0.00000 24 3PZ 0.02770 0.00000 0.00000 0.01514 -0.00133 25 4XX -0.00089 0.00000 0.00000 -0.00133 0.00000 26 4YY -0.00089 0.00000 0.00000 -0.00133 0.00000 27 4ZZ 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0.00000 0.00000 0.00215 38 2S 0.00445 -0.00108 0.00000 0.00000 0.00048 39 7 H 1S -0.00041 -0.00074 0.00213 0.00162 0.00054 40 2S -0.00087 -0.00108 0.00045 0.00036 0.00012 41 8 H 1S -0.00041 -0.00074 0.00213 0.00162 0.00054 42 2S -0.00087 -0.00108 0.00045 0.00036 0.00012 16 17 18 19 20 16 2 C 1S 2.05001 17 2S -0.01160 0.29990 18 2PX 0.00000 0.00000 0.40319 19 2PY 0.00000 0.00000 0.00000 0.40319 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37622 21 3S -0.03196 0.22028 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10965 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10965 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09825 25 4XX -0.00148 0.00015 0.00000 0.00000 0.00000 26 4YY -0.00148 0.00015 0.00000 0.00000 0.00000 27 4ZZ -0.00130 -0.00319 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00170 0.02746 0.06359 0.02120 0.01211 32 2S -0.00080 0.01265 0.04065 0.01355 0.00719 33 4 H 1S -0.00170 0.02746 0.06359 0.02120 0.01211 34 2S -0.00080 0.01265 0.04065 0.01355 0.00719 35 5 H 1S -0.00170 0.02746 0.00000 0.08479 0.01211 36 2S -0.00080 0.01265 0.00000 0.05420 0.00719 37 6 H 1S 0.00000 -0.00011 0.00000 -0.00014 -0.00031 38 2S 0.00010 -0.00176 0.00000 -0.00185 -0.00455 39 7 H 1S 0.00000 -0.00011 -0.00010 -0.00003 -0.00031 40 2S 0.00010 -0.00176 -0.00139 -0.00046 -0.00455 41 8 H 1S 0.00000 -0.00011 -0.00010 -0.00003 -0.00031 42 2S 0.00010 -0.00176 -0.00139 -0.00046 -0.00455 21 22 23 24 25 21 3S 0.25507 22 3PX 0.00000 0.09237 23 3PY 0.00000 0.00000 0.09237 24 3PZ 0.00000 0.00000 0.00000 0.07995 25 4XX 0.00093 0.00000 0.00000 0.00000 0.00106 26 4YY 0.00093 0.00000 0.00000 0.00000 -0.00006 27 4ZZ -0.00232 0.00000 0.00000 0.00000 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.03531 0.04296 0.01432 0.00796 0.00254 32 2S 0.01702 0.04319 0.01440 0.00734 0.00252 33 4 H 1S 0.03531 0.04296 0.01432 0.00796 0.00254 34 2S 0.01702 0.04319 0.01440 0.00734 0.00252 35 5 H 1S 0.03531 0.00000 0.05728 0.00796 -0.00082 36 2S 0.01702 0.00000 0.05759 0.00734 -0.00233 37 6 H 1S -0.00178 0.00000 -0.00161 -0.00301 0.00000 38 2S -0.00500 0.00000 -0.00491 -0.00911 0.00017 39 7 H 1S -0.00178 -0.00121 -0.00040 -0.00301 0.00000 40 2S -0.00500 -0.00368 -0.00123 -0.00911 0.00001 41 8 H 1S -0.00178 -0.00121 -0.00040 -0.00301 0.00000 42 2S -0.00500 -0.00368 -0.00123 -0.00911 0.00001 26 27 28 29 30 26 4YY 0.00106 27 4ZZ -0.00008 0.00094 28 4XY 0.00000 0.00000 0.00082 29 4XZ 0.00000 0.00000 0.00000 0.00099 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 31 3 H 1S -0.00041 -0.00074 0.00213 0.00162 0.00054 32 2S -0.00087 -0.00108 0.00045 0.00036 0.00012 33 4 H 1S -0.00041 -0.00074 0.00213 0.00162 0.00054 34 2S -0.00087 -0.00108 0.00045 0.00036 0.00012 35 5 H 1S 0.00508 -0.00074 0.00000 0.00000 0.00215 36 2S 0.00445 -0.00108 0.00000 0.00000 0.00048 37 6 H 1S 0.00000 0.00002 0.00000 0.00000 0.00006 38 2S -0.00005 -0.00004 0.00000 0.00000 0.00032 39 7 H 1S 0.00000 0.00002 0.00000 0.00005 0.00002 40 2S 0.00012 -0.00004 -0.00002 0.00024 0.00008 41 8 H 1S 0.00000 0.00002 0.00000 0.00005 0.00002 42 2S 0.00012 -0.00004 -0.00002 0.00024 0.00008 31 32 33 34 35 31 3 H 1S 0.21155 32 2S 0.10832 0.14023 33 4 H 1S -0.00044 -0.00659 0.21155 34 2S -0.00659 -0.01853 0.10832 0.14023 35 5 H 1S -0.00044 -0.00659 -0.00044 -0.00659 0.21155 36 2S -0.00659 -0.01853 -0.00659 -0.01853 0.10832 37 6 H 1S 0.00000 0.00028 0.00000 0.00028 -0.00003 38 2S 0.00028 0.00251 0.00028 0.00251 -0.00153 39 7 H 1S 0.00000 0.00028 -0.00003 -0.00153 0.00000 40 2S 0.00028 0.00251 -0.00153 -0.00686 0.00028 41 8 H 1S -0.00003 -0.00153 0.00000 0.00028 0.00000 42 2S -0.00153 -0.00686 0.00028 0.00251 0.00028 36 37 38 39 40 36 2S 0.14023 37 6 H 1S -0.00153 0.21155 38 2S -0.00686 0.10832 0.14023 39 7 H 1S 0.00028 -0.00044 -0.00659 0.21155 40 2S 0.00251 -0.00659 -0.01853 0.10832 0.14023 41 8 H 1S 0.00028 -0.00044 -0.00659 -0.00044 -0.00659 42 2S 0.00251 -0.00659 -0.01853 -0.00659 -0.01853 41 42 41 8 H 1S 0.21155 42 2S 0.10832 0.14023 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.67602 3 2PX 0.71704 4 2PY 0.71704 5 2PZ 0.68290 6 3S 0.63366 7 3PX 0.35627 8 3PY 0.35627 9 3PZ 0.28440 10 4XX 0.00466 11 4YY 0.00466 12 4ZZ -0.00263 13 4XY 0.00594 14 4XZ 0.00739 15 4YZ 0.00739 16 2 C 1S 1.99181 17 2S 0.67602 18 2PX 0.71704 19 2PY 0.71704 20 2PZ 0.68290 21 3S 0.63366 22 3PX 0.35627 23 3PY 0.35627 24 3PZ 0.28440 25 4XX 0.00466 26 4YY 0.00466 27 4ZZ -0.00263 28 4XY 0.00594 29 4XZ 0.00739 30 4YZ 0.00739 31 3 H 1S 0.52685 32 2S 0.32554 33 4 H 1S 0.52685 34 2S 0.32554 35 5 H 1S 0.52685 36 2S 0.32554 37 6 H 1S 0.52685 38 2S 0.32554 39 7 H 1S 0.52685 40 2S 0.32554 41 8 H 1S 0.52685 42 2S 0.32554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030998 0.355731 -0.033555 -0.033555 -0.033555 0.385591 2 C 0.355731 5.030998 0.385591 0.385591 0.385591 -0.033555 3 H -0.033555 0.385591 0.568428 -0.032141 -0.032141 0.003073 4 H -0.033555 0.385591 -0.032141 0.568428 -0.032141 0.003073 5 H -0.033555 0.385591 -0.032141 -0.032141 0.568428 -0.009942 6 H 0.385591 -0.033555 0.003073 0.003073 -0.009942 0.568428 7 H 0.385591 -0.033555 0.003073 -0.009942 0.003073 -0.032141 8 H 0.385591 -0.033555 -0.009942 0.003073 0.003073 -0.032141 7 8 1 C 0.385591 0.385591 2 C -0.033555 -0.033555 3 H 0.003073 -0.009942 4 H -0.009942 0.003073 5 H 0.003073 0.003073 6 H -0.032141 -0.032141 7 H 0.568428 -0.032141 8 H -0.032141 0.568428 Mulliken charges: 1 1 C -0.442837 2 C -0.442837 3 H 0.147612 4 H 0.147612 5 H 0.147612 6 H 0.147612 7 H 0.147612 8 H 0.147612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 110.6272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6925 YY= -14.6925 ZZ= -15.1687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1587 YY= 0.1587 ZZ= -0.3174 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9339 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9339 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.3899 YYYY= -28.3899 ZZZZ= -93.9939 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4633 XXZZ= -19.3380 YYZZ= -19.3380 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.194080200612D+01 E-N=-2.676943765349D+02 KE= 7.897019566077D+01 Symmetry A1 KE= 3.861330096119D+01 Symmetry A2 KE= 2.102771637286D+00 Symmetry B1 KE= 1.808239285438D+00 Symmetry B2 KE= 3.644588377685D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -10.171856 15.880086 2 (A2")--O -10.171667 15.885719 3 (A1')--O -0.744091 1.309659 4 (A2")--O -0.613567 1.285837 5 (E')--O -0.428631 0.904120 6 (E')--O -0.428631 0.904120 7 (A1')--O -0.362323 1.212786 8 (E")--O -0.338149 1.051386 9 (E")--O -0.338149 1.051386 10 (A1')--V 0.105387 0.886176 11 (E')--V 0.135302 0.818023 12 (E')--V 0.135302 0.818023 13 (A2")--V 0.154494 1.186822 14 (E")--V 0.236926 1.003353 15 (E")--V 0.236926 1.003353 16 (A2")--V 0.241933 1.315014 17 (A1')--V 0.518529 1.603542 18 (E')--V 0.534903 1.594872 19 (E')--V 0.534903 1.594872 20 (A2")--V 0.665743 2.675838 21 (E")--V 0.689835 1.753261 22 (E")--V 0.689835 1.753261 23 (E')--V 0.858487 2.520194 24 (E')--V 0.858487 2.520194 25 (E")--V 0.915266 2.613245 26 (E")--V 0.915266 2.613245 27 (A1')--V 0.916785 2.694404 28 (A2")--V 0.977760 2.827225 29 (A1')--V 1.038914 1.891924 30 (A2")--V 1.467960 2.334176 31 (E')--V 1.490109 2.637976 32 (E')--V 1.490109 2.637976 33 (A1')--V 1.915711 3.328421 34 (E")--V 2.060075 3.244619 35 (E")--V 2.060075 3.244619 36 (E')--V 2.128653 3.457728 37 (E')--V 2.128653 3.457728 38 (E")--V 2.419136 3.777222 39 (E")--V 2.419136 3.777222 40 (A2")--V 2.578711 4.193434 41 (A1')--V 4.131445 10.126394 42 (A2")--V 4.385497 10.259746 Total kinetic energy from orbitals= 7.897019566077D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114316/Gau-25585.EIn" output file "/scratch/webmo-13362/114316/Gau-25585.EOu" message file "/scratch/webmo-13362/114316/Gau-25585.EMs" fchk file "/scratch/webmo-13362/114316/Gau-25585.EFC" mat. el file "/scratch/webmo-13362/114316/Gau-25585.EUF" Writing Wrt12E file "/scratch/webmo-13362/114316/Gau-25585.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 903 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: C2H6 ethane eclipsed TS NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17174 2 C 1 s Val( 2s) 1.11517 -0.18401 3 C 1 s Ryd( 3s) 0.00034 1.22890 4 C 1 s Ryd( 4s) 0.00002 4.25060 5 C 1 px Val( 2p) 1.24128 -0.06831 6 C 1 px Ryd( 3p) 0.00128 0.64918 7 C 1 py Val( 2p) 1.24128 -0.06831 8 C 1 py Ryd( 3p) 0.00128 0.64918 9 C 1 pz Val( 2p) 1.08140 -0.04639 10 C 1 pz Ryd( 3p) 0.00049 0.55637 11 C 1 dxy Ryd( 3d) 0.00087 2.02281 12 C 1 dxz Ryd( 3d) 0.00075 1.93950 13 C 1 dyz Ryd( 3d) 0.00075 1.93950 14 C 1 dx2y2 Ryd( 3d) 0.00087 2.02281 15 C 1 dz2 Ryd( 3d) 0.00080 2.21073 16 C 2 s Cor( 1s) 2.00000 -10.17174 17 C 2 s Val( 2s) 1.11517 -0.18401 18 C 2 s Ryd( 3s) 0.00034 1.22890 19 C 2 s Ryd( 4s) 0.00002 4.25060 20 C 2 px Val( 2p) 1.24128 -0.06831 21 C 2 px Ryd( 3p) 0.00128 0.64918 22 C 2 py Val( 2p) 1.24128 -0.06831 23 C 2 py Ryd( 3p) 0.00128 0.64918 24 C 2 pz Val( 2p) 1.08140 -0.04639 25 C 2 pz Ryd( 3p) 0.00049 0.55637 26 C 2 dxy Ryd( 3d) 0.00087 2.02281 27 C 2 dxz Ryd( 3d) 0.00075 1.93950 28 C 2 dyz Ryd( 3d) 0.00075 1.93950 29 C 2 dx2y2 Ryd( 3d) 0.00087 2.02281 30 C 2 dz2 Ryd( 3d) 0.00080 2.21073 31 H 3 s Val( 1s) 0.77043 0.10946 32 H 3 s Ryd( 2s) 0.00071 0.65346 33 H 4 s Val( 1s) 0.77043 0.10946 34 H 4 s Ryd( 2s) 0.00071 0.65346 35 H 5 s Val( 1s) 0.77043 0.10946 36 H 5 s Ryd( 2s) 0.00071 0.65346 37 H 6 s Val( 1s) 0.77043 0.10946 38 H 6 s Ryd( 2s) 0.00071 0.65346 39 H 7 s Val( 1s) 0.77043 0.10946 40 H 7 s Ryd( 2s) 0.00071 0.65346 41 H 8 s Val( 1s) 0.77043 0.10946 42 H 8 s Ryd( 2s) 0.00071 0.65346 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68659 2.00000 4.67914 0.00745 6.68659 C 2 -0.68659 2.00000 4.67914 0.00745 6.68659 H 3 0.22886 0.00000 0.77043 0.00071 0.77114 H 4 0.22886 0.00000 0.77043 0.00071 0.77114 H 5 0.22886 0.00000 0.77043 0.00071 0.77114 H 6 0.22886 0.00000 0.77043 0.00071 0.77114 H 7 0.22886 0.00000 0.77043 0.00071 0.77114 H 8 0.22886 0.00000 0.77043 0.00071 0.77114 ==================================================================== * Total * 0.00000 3.99999 13.98087 0.01914 18.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9999% of 4) Valence 13.98087 ( 99.8633% of 14) Natural Minimal Basis 17.98086 ( 99.8937% of 18) Natural Rydberg Basis 0.01914 ( 0.1063% of 18) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.56) C 2 [core]2s( 1.12)2p( 3.56) H 3 1s( 0.77) H 4 1s( 0.77) H 5 1s( 0.77) H 6 1s( 0.77) H 7 1s( 0.77) H 8 1s( 0.77) 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 17.95920 0.04080 2 7 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.95920 ( 99.709% of 14) ================== ============================= Total Lewis 17.95920 ( 99.773% of 18) ----------------------------------------------------- Valence non-Lewis 0.03053 ( 0.170% of 18) Rydberg non-Lewis 0.01027 ( 0.057% of 18) ================== ============================= Total non-Lewis 0.04080 ( 0.227% of 18) ------------------------------------------------------- (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. (1.99781) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 28.25%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0000 0.5313 -0.0145 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.8467 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0223 ( 50.00%) 0.7071* C 2 s( 28.25%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0000 0.5313 -0.0145 -0.0017 0.0000 0.0000 0.0000 0.0000 0.8467 0.0117 0.0000 0.0000 0.0000 0.0000 0.0223 4. (1.99357) BD ( 1) C 1- H 6 ( 61.51%) 0.7843* C 1 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 0.4891 0.0042 0.0005 0.0000 0.0000 0.8160 -0.0077 0.3065 0.0089 0.0000 0.0000 0.0171 -0.0216 -0.0089 ( 38.49%) 0.6204* H 6 s(100.00%) 1.0000 0.0002 5. (1.99357) BD ( 1) C 1- H 7 ( 61.51%) 0.7843* C 1 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 0.4891 0.0042 0.0005 -0.7067 0.0066 -0.4080 0.0038 0.3065 0.0089 0.0187 -0.0148 -0.0085 0.0108 -0.0089 ( 38.49%) 0.6204* H 7 s(100.00%) 1.0000 0.0002 6. (1.99357) BD ( 1) C 1- H 8 ( 61.51%) 0.7843* C 1 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 0.4891 0.0042 0.0005 0.7067 -0.0066 -0.4080 0.0038 0.3065 0.0089 -0.0187 0.0148 -0.0085 0.0108 -0.0089 ( 38.49%) 0.6204* H 8 s(100.00%) 1.0000 0.0002 7. (1.99357) BD ( 1) C 2- H 3 ( 61.51%) 0.7843* C 2 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 0.4891 0.0042 0.0005 0.7067 -0.0066 -0.4080 0.0038 -0.3065 -0.0089 -0.0187 -0.0148 0.0085 0.0108 -0.0089 ( 38.49%) 0.6204* H 3 s(100.00%) 1.0000 0.0002 8. (1.99357) BD ( 1) C 2- H 4 ( 61.51%) 0.7843* C 2 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 0.4891 0.0042 0.0005 -0.7067 0.0066 -0.4080 0.0038 -0.3065 -0.0089 0.0187 0.0148 0.0085 0.0108 -0.0089 ( 38.49%) 0.6204* H 4 s(100.00%) 1.0000 0.0002 9. (1.99357) BD ( 1) C 2- H 5 ( 61.51%) 0.7843* C 2 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 0.4891 0.0042 0.0005 0.0000 0.0000 0.8160 -0.0077 -0.3065 -0.0089 0.0000 0.0000 -0.0171 -0.0216 -0.0089 ( 38.49%) 0.6204* H 5 s(100.00%) 1.0000 0.0002 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00084) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 28.25%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0000 0.5313 -0.0145 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.8467 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0223 ( 50.00%) -0.7071* C 2 s( 28.25%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0000 0.5313 -0.0145 -0.0017 0.0000 0.0000 0.0000 0.0000 0.8467 0.0117 0.0000 0.0000 0.0000 0.0000 0.0223 11. (0.00495) BD*( 1) C 1- H 6 ( 38.49%) 0.6204* C 1 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 -0.4891 -0.0042 -0.0005 0.0000 0.0000 -0.8160 0.0077 -0.3065 -0.0089 0.0000 0.0000 -0.0171 0.0216 0.0089 ( 61.51%) -0.7843* H 6 s(100.00%) -1.0000 -0.0002 12. (0.00495) BD*( 1) C 1- H 7 ( 38.49%) 0.6204* C 1 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 -0.4891 -0.0042 -0.0005 0.7067 -0.0066 0.4080 -0.0038 -0.3065 -0.0089 -0.0187 0.0148 0.0085 -0.0108 0.0089 ( 61.51%) -0.7843* H 7 s(100.00%) -1.0000 -0.0002 13. (0.00495) BD*( 1) C 1- H 8 ( 38.49%) 0.6204* C 1 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 -0.4891 -0.0042 -0.0005 -0.7067 0.0066 0.4080 -0.0038 -0.3065 -0.0089 0.0187 -0.0148 0.0085 -0.0108 0.0089 ( 61.51%) -0.7843* H 8 s(100.00%) -1.0000 -0.0002 14. (0.00495) BD*( 1) C 2- H 3 ( 38.49%) 0.6204* C 2 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 -0.4891 -0.0042 -0.0005 -0.7067 0.0066 0.4080 -0.0038 0.3065 0.0089 0.0187 0.0148 -0.0085 -0.0108 0.0089 ( 61.51%) -0.7843* H 3 s(100.00%) -1.0000 -0.0002 15. (0.00495) BD*( 1) C 2- H 4 ( 38.49%) 0.6204* C 2 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 -0.4891 -0.0042 -0.0005 0.7067 -0.0066 0.4080 -0.0038 0.3065 0.0089 -0.0187 -0.0148 -0.0085 -0.0108 0.0089 ( 61.51%) -0.7843* H 4 s(100.00%) -1.0000 -0.0002 16. (0.00495) BD*( 1) C 2- H 5 ( 38.49%) 0.6204* C 2 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 -0.4891 -0.0042 -0.0005 0.0000 0.0000 -0.8160 0.0077 0.3065 0.0089 0.0000 0.0000 0.0171 0.0216 0.0089 ( 61.51%) -0.7843* H 5 s(100.00%) -1.0000 -0.0002 17. (0.00143) RY ( 1) C 1 s( 0.00%)p 1.00( 83.59%)d 0.20( 16.41%) 0.0000 0.0000 0.0000 0.0000 0.0180 0.9141 0.0000 0.0000 0.0000 0.0000 0.0377 -0.4034 0.0000 0.0000 0.0000 18. (0.00143) RY ( 2) C 1 s( 0.00%)p 1.00( 83.59%)d 0.20( 16.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 0.9141 0.0000 0.0000 0.0000 0.0000 -0.4034 0.0377 0.0000 19. (0.00014) RY ( 3) C 1 s( 46.37%)p 1.08( 49.89%)d 0.08( 3.74%) 0.0000 0.0058 0.5732 -0.3675 0.0000 0.0000 0.0000 0.0000 0.0094 -0.7063 0.0000 0.0000 0.0000 0.0000 0.1934 20. (0.00000) RY ( 4) C 1 s( 98.31%)p 0.00( 0.46%)d 0.01( 1.22%) 21. (0.00000) RY ( 5) C 1 s( 53.95%)p 0.70( 37.89%)d 0.15( 8.16%) 22. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 23. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 16.29%)d 5.14( 83.71%) 24. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 16.34%)d 5.12( 83.66%) 25. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 26. (0.00000) RY (10) C 1 s( 1.35%)p 8.80( 11.85%)d64.45( 86.80%) 27. (0.00143) RY ( 1) C 2 s( 0.00%)p 1.00( 83.59%)d 0.20( 16.41%) 0.0000 0.0000 0.0000 0.0000 0.0180 0.9141 0.0000 0.0000 0.0000 0.0000 0.0377 0.4034 0.0000 0.0000 0.0000 28. (0.00143) RY ( 2) C 2 s( 0.00%)p 1.00( 83.59%)d 0.20( 16.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 0.9141 0.0000 0.0000 0.0000 0.0000 0.4034 0.0377 0.0000 29. (0.00014) RY ( 3) C 2 s( 46.37%)p 1.08( 49.89%)d 0.08( 3.74%) 0.0000 0.0058 0.5732 -0.3675 0.0000 0.0000 0.0000 0.0000 -0.0094 0.7063 0.0000 0.0000 0.0000 0.0000 0.1934 30. (0.00000) RY ( 4) C 2 s( 98.31%)p 0.00( 0.46%)d 0.01( 1.22%) 31. (0.00000) RY ( 5) C 2 s( 53.95%)p 0.70( 37.89%)d 0.15( 8.16%) 32. (0.00000) RY ( 6) C 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 33. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 16.29%)d 5.14( 83.71%) 34. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 16.34%)d 5.12( 83.66%) 35. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 36. (0.00000) RY (10) C 2 s( 1.35%)p 8.80( 11.85%)d64.45( 86.80%) 37. (0.00071) RY ( 1) H 3 s(100.00%) -0.0002 1.0000 38. (0.00071) RY ( 1) H 4 s(100.00%) -0.0002 1.0000 39. (0.00071) RY ( 1) H 5 s(100.00%) -0.0002 1.0000 40. (0.00071) RY ( 1) H 6 s(100.00%) -0.0002 1.0000 41. (0.00071) RY ( 1) H 7 s(100.00%) -0.0002 1.0000 42. (0.00071) RY ( 1) H 8 s(100.00%) -0.0002 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 =============================================================================== None exceeding thresholds 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 4. BD ( 1) C 1- H 6 14. BD*( 1) C 2- H 3 0.74 0.92 0.023 4. BD ( 1) C 1- H 6 15. BD*( 1) C 2- H 4 0.74 0.92 0.023 4. BD ( 1) C 1- H 6 28. RY ( 2) C 2 0.77 1.34 0.029 5. BD ( 1) C 1- H 7 14. BD*( 1) C 2- H 3 0.74 0.92 0.023 5. BD ( 1) C 1- H 7 16. BD*( 1) C 2- H 5 0.74 0.92 0.023 5. BD ( 1) C 1- H 7 27. RY ( 1) C 2 0.58 1.34 0.025 6. BD ( 1) C 1- H 8 15. BD*( 1) C 2- H 4 0.74 0.92 0.023 6. BD ( 1) C 1- H 8 16. BD*( 1) C 2- H 5 0.74 0.92 0.023 6. BD ( 1) C 1- H 8 27. RY ( 1) C 2 0.58 1.34 0.025 7. BD ( 1) C 2- H 3 11. BD*( 1) C 1- H 6 0.74 0.92 0.023 7. BD ( 1) C 2- H 3 12. BD*( 1) C 1- H 7 0.74 0.92 0.023 7. BD ( 1) C 2- H 3 17. RY ( 1) C 1 0.58 1.34 0.025 8. BD ( 1) C 2- H 4 11. BD*( 1) C 1- H 6 0.74 0.92 0.023 8. BD ( 1) C 2- H 4 13. BD*( 1) C 1- H 8 0.74 0.92 0.023 8. BD ( 1) C 2- H 4 17. RY ( 1) C 1 0.58 1.34 0.025 9. BD ( 1) C 2- H 5 12. BD*( 1) C 1- H 7 0.74 0.92 0.023 9. BD ( 1) C 2- H 5 13. BD*( 1) C 1- H 8 0.74 0.92 0.023 9. BD ( 1) C 2- H 5 18. RY ( 2) C 1 0.77 1.34 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17174 2. CR ( 1) C 2 2.00000 -10.17174 3. BD ( 1) C 1- C 2 1.99781 -0.50053 4. BD ( 1) C 1- H 6 1.99357 -0.45566 28(v),14(v),15(v) 5. BD ( 1) C 1- H 7 1.99357 -0.45566 14(v),16(v),27(v) 6. BD ( 1) C 1- H 8 1.99357 -0.45566 15(v),16(v),27(v) 7. BD ( 1) C 2- H 3 1.99357 -0.45566 11(v),12(v),17(v) 8. BD ( 1) C 2- H 4 1.99357 -0.45566 11(v),13(v),17(v) 9. BD ( 1) C 2- H 5 1.99357 -0.45566 18(v),12(v),13(v) ------ non-Lewis ---------------------------------- 10. BD*( 1) C 1- C 2 0.00084 0.38447 11. BD*( 1) C 1- H 6 0.00495 0.46827 12. BD*( 1) C 1- H 7 0.00495 0.46827 13. BD*( 1) C 1- H 8 0.00495 0.46827 14. BD*( 1) C 2- H 3 0.00495 0.46827 15. BD*( 1) C 2- H 4 0.00495 0.46827 16. BD*( 1) C 2- H 5 0.00495 0.46827 17. RY ( 1) C 1 0.00143 0.88248 18. RY ( 2) C 1 0.00143 0.88248 19. RY ( 3) C 1 0.00014 1.29568 20. RY ( 4) C 1 0.00000 3.65952 21. RY ( 5) C 1 0.00000 1.19483 22. RY ( 6) C 1 0.00000 2.00650 23. RY ( 7) C 1 0.00000 1.71787 24. RY ( 8) C 1 0.00000 1.72187 25. RY ( 9) C 1 0.00000 2.00249 26. RY (10) C 1 0.00000 2.08781 27. RY ( 1) C 2 0.00143 0.88248 28. RY ( 2) C 2 0.00143 0.88248 29. RY ( 3) C 2 0.00014 1.29568 30. RY ( 4) C 2 0.00000 3.65952 31. RY ( 5) C 2 0.00000 1.19483 32. RY ( 6) C 2 0.00000 2.00650 33. RY ( 7) C 2 0.00000 1.71787 34. RY ( 8) C 2 0.00000 1.72187 35. RY ( 9) C 2 0.00000 2.00249 36. RY (10) C 2 0.00000 2.08781 37. RY ( 1) H 3 0.00071 0.65333 38. RY ( 1) H 4 0.00071 0.65333 39. RY ( 1) H 5 0.00071 0.65333 40. RY ( 1) H 6 0.00071 0.65333 41. RY ( 1) H 7 0.00071 0.65333 42. RY ( 1) H 8 0.00071 0.65333 ------------------------------- Total Lewis 17.95920 ( 99.7733%) Valence non-Lewis 0.03053 ( 0.1696%) Rydberg non-Lewis 0.01027 ( 0.0571%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 S 2 4 S 2 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1054503 words of 99982562 available 3 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 3 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.04080, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.04080 0.00313 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 1 1 2. C 1 0 1 1 1 0 0 0 3. H 0 1 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 6. H 1 0 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 c --- 1.0000 0.0000 0.0000 0.0000 0.7699 0.7699 0.7699 i --- 0.0000 0.0000 0.0000 0.0000 0.2301 0.2301 0.2301 2. C t 1.0000 0.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 c 1.0000 --- 0.7699 0.7699 0.7699 0.0000 0.0000 0.0000 i 0.0000 --- 0.2301 0.2301 0.2301 0.0000 0.0000 0.0000 3. H t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7699 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2301 --- 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7699 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2301 0.0000 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7699 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2301 0.0000 0.0000 --- 0.0000 0.0000 0.0000 6. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7699 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2301 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7699 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2301 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.3096 0.6904 2. C 4.0000 3.3096 0.6904 3. H 1.0000 0.7699 0.2301 4. H 1.0000 0.7699 0.2301 5. H 1.0000 0.7699 0.2301 6. H 1.0000 0.7699 0.2301 7. H 1.0000 0.7699 0.2301 8. H 1.0000 0.7699 0.2301 $NRTSTR STR ! Wgt =100.00% BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 S 2 4 S 2 5 END END $END Maximum scratch memory used by NBO was 1201036 words Maximum scratch memory used by G09NBO was 17374 words Read Unf file /scratch/webmo-13362/114316/Gau-25585.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H6 ethane eclipsed TS NAtoms= 8 NBasis= 42 NBsUse= 42 ICharg= 0 Multip= 1 NE= 18 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= 8 LenBuf= 4000 N= 8 0 0 0 0 Recovered energy= -79.8259275182 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C2H6\BESSELMAN\26-Apr-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 2H6 ethane eclipsed TS\\0,1\C\C,1,1.544898\H,2,1.095034682,1,111.79173 55\H,2,1.095034682,1,111.7917355,3,120.000054,0\H,2,1.09503484,1,111.7 917322,3,-119.999973,0\H,1,1.09503484,2,111.7917322,3,119.999973,0\H,1 ,1.095034682,2,111.7917355,3,-120.000054,0\H,1,1.095034682,2,111.79173 55,3,0.,0\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-79.8259275\RMSD=1. 227e-09\Dipole=0.,0.,0.\Quadrupole=0.118006,0.118006,-0.2360119,0.,0., 0.\PG=D03H [C3(C1.C1),3SGV(H2)]\\@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:35:26 2017.