Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/508343/Gau-2472.inp" -scrdir="/scratch/webmo-13362/508343/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2473. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Jul-2020 ****************************************** %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=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=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=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------- C4H8 trans 2-butene C2h ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50236 B2 1.33546 B3 1.50236 B4 1.09549 B5 1.09871 B6 1.09871 B7 1.09211 B8 1.09211 B9 1.09549 B10 1.09871 B11 1.09871 A1 125.27647 A2 125.27647 A3 111.51609 A4 111.35584 A5 111.35584 A6 116.08292 A7 116.08292 A8 111.51609 A9 111.35584 A10 111.35584 D1 180. D2 0. D3 120.63871 D4 -120.63871 D5 180. D6 180. D7 0. D8 120.63871 D9 -120.63871 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 1.502359 3 6 0 1.090236 0.000000 2.273617 4 6 0 1.090236 0.000000 3.775976 5 1 0 0.071090 0.000000 4.177759 6 1 0 1.611717 -0.880418 4.176081 7 1 0 1.611717 0.880418 4.176081 8 1 0 2.071125 0.000000 1.793447 9 1 0 -0.980889 0.000000 1.982529 10 1 0 1.019146 0.000000 -0.401783 11 1 0 -0.521481 -0.880418 -0.400105 12 1 0 -0.521481 0.880418 -0.400105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502359 0.000000 3 C 2.521497 1.335460 0.000000 4 C 3.930217 2.521497 1.502359 0.000000 5 H 4.178364 2.676344 2.159726 1.095485 0.000000 6 H 4.562063 3.243695 2.160196 1.098709 1.774449 7 H 4.562063 3.243695 2.160196 1.098709 1.774449 8 H 2.739710 2.091481 1.092111 2.211914 3.112087 9 H 2.211914 1.092111 2.091481 2.739710 2.434275 10 H 1.095485 2.159726 2.676344 4.178364 4.676646 11 H 1.098709 2.160196 3.243695 4.562063 4.699268 12 H 1.098709 2.160196 3.243695 4.562063 4.699268 6 7 8 9 10 6 H 0.000000 7 H 1.760836 0.000000 8 H 2.581305 2.581305 0.000000 9 H 3.508335 3.508335 3.057866 0.000000 10 H 4.699268 4.699268 2.434275 3.112087 0.000000 11 H 5.048961 5.347201 3.508335 2.581305 1.774449 12 H 5.347201 5.048961 3.508335 2.581305 1.774449 11 12 11 H 0.000000 12 H 1.760836 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545118 1.887988 0.000000 2 6 0 0.545118 0.385629 0.000000 3 6 0 -0.545118 -0.385629 0.000000 4 6 0 -0.545118 -1.887988 0.000000 5 1 0 0.474028 -2.289771 -0.000000 6 1 0 -1.066599 -2.288093 0.880418 7 1 0 -1.066599 -2.288093 -0.880418 8 1 0 -1.526007 0.094541 0.000000 9 1 0 1.526007 -0.094541 0.000000 10 1 0 -0.474028 2.289771 -0.000000 11 1 0 1.066599 2.288093 0.880418 12 1 0 1.066599 2.288093 -0.880418 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7675820 3.7019091 3.4900709 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 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 **** 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 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5259586558 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 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= 76 RedAO= T EigKep= 3.62D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=15111709. 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) = -157.226911778 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17816 -10.17733 -10.17696 -10.17692 -0.78911 Alpha occ. eigenvalues -- -0.72169 -0.63720 -0.54070 -0.43725 -0.43488 Alpha occ. eigenvalues -- -0.41040 -0.39743 -0.36920 -0.35589 -0.33510 Alpha occ. eigenvalues -- -0.23498 Alpha virt. eigenvalues -- 0.03629 0.12124 0.12217 0.12653 0.17281 Alpha virt. eigenvalues -- 0.17642 0.18400 0.18613 0.18692 0.24719 Alpha virt. eigenvalues -- 0.30756 0.43275 0.50211 0.51438 0.53954 Alpha virt. eigenvalues -- 0.56577 0.58808 0.62137 0.67410 0.70386 Alpha virt. eigenvalues -- 0.72623 0.74346 0.77520 0.78682 0.86724 Alpha virt. eigenvalues -- 0.88432 0.88815 0.89529 0.92312 0.93574 Alpha virt. eigenvalues -- 0.95744 0.96461 1.16137 1.21703 1.28585 Alpha virt. eigenvalues -- 1.37874 1.41090 1.47167 1.65986 1.76337 Alpha virt. eigenvalues -- 1.80411 1.87375 1.92346 1.94863 2.05358 Alpha virt. eigenvalues -- 2.09458 2.21927 2.27993 2.29008 2.29739 Alpha virt. eigenvalues -- 2.37090 2.41739 2.47574 2.65691 2.83770 Alpha virt. eigenvalues -- 2.93760 4.11344 4.18965 4.32329 4.44517 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -10.17816 -10.17733 -10.17696 -10.17692 -0.78911 1 1 C 1S 0.07348 0.23872 0.69822 0.66028 -0.08543 2 2S 0.00349 0.01201 0.03510 0.03334 0.16072 3 2PX 0.00004 0.00005 0.00003 0.00001 -0.00587 4 2PY 0.00020 0.00016 -0.00003 -0.00009 -0.04957 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00177 -0.00223 -0.01209 -0.01283 0.13926 7 3PX -0.00045 -0.00079 -0.00001 0.00020 -0.00289 8 3PY -0.00146 -0.00078 0.00064 0.00141 -0.01034 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00075 -0.00225 -0.00643 -0.00602 -0.00125 11 4YY -0.00100 -0.00257 -0.00643 -0.00600 0.00571 12 4ZZ -0.00075 -0.00220 -0.00645 -0.00602 -0.00248 13 4XY 0.00007 0.00005 -0.00001 -0.00003 0.00087 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 0.69796 0.66031 -0.07364 -0.23888 -0.13548 17 2S 0.03427 0.03320 -0.00384 -0.01208 0.26131 18 2PX 0.00019 -0.00024 0.00000 0.00013 -0.05737 19 2PY 0.00027 -0.00012 -0.00013 -0.00021 -0.01613 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00678 -0.01334 0.00371 0.00772 0.17617 22 3PX 0.00020 0.00282 -0.00017 -0.00058 0.00425 23 3PY -0.00189 0.00191 0.00181 0.00178 -0.00858 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00665 -0.00594 0.00068 0.00199 0.00264 26 4YY -0.00667 -0.00607 0.00036 0.00191 0.00322 27 4ZZ -0.00682 -0.00626 0.00055 0.00222 -0.01406 28 4XY 0.00011 0.00012 -0.00002 -0.00008 0.00358 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 C 1S 0.69796 -0.66031 -0.07364 0.23888 -0.13548 32 2S 0.03427 -0.03320 -0.00384 0.01208 0.26131 33 2PX -0.00019 -0.00024 -0.00000 0.00013 0.05737 34 2PY -0.00027 -0.00012 0.00013 -0.00021 0.01613 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00678 0.01334 0.00371 -0.00772 0.17617 37 3PX -0.00020 0.00282 0.00017 -0.00058 -0.00425 38 3PY 0.00189 0.00191 -0.00181 0.00178 0.00858 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00665 0.00594 0.00068 -0.00199 0.00264 41 4YY -0.00667 0.00607 0.00036 -0.00191 0.00322 42 4ZZ -0.00682 0.00626 0.00055 -0.00222 -0.01406 43 4XY 0.00011 -0.00012 -0.00002 0.00008 0.00358 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.07348 -0.23872 0.69822 -0.66028 -0.08543 47 2S 0.00349 -0.01201 0.03510 -0.03334 0.16072 48 2PX -0.00004 0.00005 -0.00003 0.00001 0.00587 49 2PY -0.00020 0.00016 0.00003 -0.00009 0.04957 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00177 0.00223 -0.01209 0.01283 0.13926 52 3PX 0.00045 -0.00079 0.00001 0.00020 0.00289 53 3PY 0.00146 -0.00078 -0.00064 0.00141 0.01034 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00075 0.00225 -0.00643 0.00602 -0.00125 56 4YY -0.00100 0.00257 -0.00643 0.00600 0.00571 57 4ZZ -0.00075 0.00220 -0.00645 0.00602 -0.00248 58 4XY 0.00007 -0.00005 -0.00001 0.00003 0.00087 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00010 0.00009 -0.00005 -0.00004 0.04686 62 2S -0.00010 -0.00027 0.00199 -0.00182 0.00907 63 6 H 1S -0.00013 0.00010 -0.00002 -0.00002 0.04361 64 2S 0.00050 -0.00098 0.00188 -0.00172 0.00612 65 7 H 1S -0.00013 0.00010 -0.00002 -0.00002 0.04361 66 2S 0.00050 -0.00098 0.00188 -0.00172 0.00612 67 8 H 1S -0.00035 0.00017 -0.00007 -0.00000 0.06685 68 2S 0.00100 -0.00131 -0.00003 0.00034 0.00871 69 9 H 1S -0.00035 -0.00017 -0.00007 0.00000 0.06685 70 2S 0.00100 0.00131 -0.00003 -0.00034 0.00871 71 10 H 1S -0.00010 -0.00009 -0.00005 0.00004 0.04686 72 2S -0.00010 0.00027 0.00199 0.00182 0.00907 73 11 H 1S -0.00013 -0.00010 -0.00002 0.00002 0.04361 74 2S 0.00050 0.00098 0.00188 0.00172 0.00612 75 12 H 1S -0.00013 -0.00010 -0.00002 0.00002 0.04361 76 2S 0.00050 0.00098 0.00188 0.00172 0.00612 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (BU)--O (AG)--O 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H 1S -0.00041 -0.00593 -0.00042 -0.00718 0.21152 76 2S -0.00618 -0.01622 -0.00718 -0.02268 0.10956 76 76 2S 0.14789 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.67784 3 2PX 0.72112 4 2PY 0.69906 5 2PZ 0.71274 6 3S 0.63845 7 3PX 0.36426 8 3PY 0.29775 9 3PZ 0.35361 10 4XX 0.00533 11 4YY -0.00174 12 4ZZ 0.00414 13 4XY 0.00688 14 4XZ 0.00665 15 4YZ 0.00754 16 2 C 1S 1.99183 17 2S 0.70820 18 2PX 0.75144 19 2PY 0.72672 20 2PZ 0.57064 21 3S 0.50761 22 3PX 0.20364 23 3PY 0.18646 24 3PZ 0.42989 25 4XX 0.00905 26 4YY 0.00215 27 4ZZ -0.02448 28 4XY 0.01275 29 4XZ 0.00340 30 4YZ 0.00500 31 3 C 1S 1.99183 32 2S 0.70820 33 2PX 0.75144 34 2PY 0.72672 35 2PZ 0.57064 36 3S 0.50761 37 3PX 0.20364 38 3PY 0.18646 39 3PZ 0.42989 40 4XX 0.00905 41 4YY 0.00215 42 4ZZ -0.02448 43 4XY 0.01275 44 4XZ 0.00340 45 4YZ 0.00500 46 4 C 1S 1.99184 47 2S 0.67784 48 2PX 0.72112 49 2PY 0.69906 50 2PZ 0.71274 51 3S 0.63845 52 3PX 0.36426 53 3PY 0.29775 54 3PZ 0.35361 55 4XX 0.00533 56 4YY -0.00174 57 4ZZ 0.00414 58 4XY 0.00688 59 4XZ 0.00665 60 4YZ 0.00754 61 5 H 1S 0.52628 62 2S 0.32360 63 6 H 1S 0.52414 64 2S 0.32340 65 7 H 1S 0.52414 66 2S 0.32340 67 8 H 1S 0.53287 68 2S 0.35239 69 9 H 1S 0.53287 70 2S 0.35239 71 10 H 1S 0.52628 72 2S 0.32360 73 11 H 1S 0.52414 74 2S 0.32340 75 12 H 1S 0.52414 76 2S 0.32340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097414 0.374173 -0.028310 0.006051 0.000063 -0.000161 2 C 0.374173 4.801797 0.723356 -0.028310 -0.005749 -0.000781 3 C -0.028310 0.723356 4.801797 0.374173 -0.035613 -0.030868 4 C 0.006051 -0.028310 0.374173 5.097414 0.373300 0.367475 5 H 0.000063 -0.005749 -0.035613 0.373300 0.563095 -0.028746 6 H -0.000161 -0.000781 -0.030868 0.367475 -0.028746 0.578530 7 H -0.000161 -0.000781 -0.030868 0.367475 -0.028746 -0.037468 8 H -0.012936 -0.045196 0.363153 -0.058916 0.004750 -0.000635 9 H -0.058916 0.363153 -0.045196 -0.012936 0.007511 0.000178 10 H 0.373300 -0.035613 -0.005749 0.000063 0.000019 -0.000000 11 H 0.367475 -0.030868 -0.000781 -0.000161 -0.000000 0.000020 12 H 0.367475 -0.030868 -0.000781 -0.000161 -0.000000 -0.000005 7 8 9 10 11 12 1 C -0.000161 -0.012936 -0.058916 0.373300 0.367475 0.367475 2 C -0.000781 -0.045196 0.363153 -0.035613 -0.030868 -0.030868 3 C -0.030868 0.363153 -0.045196 -0.005749 -0.000781 -0.000781 4 C 0.367475 -0.058916 -0.012936 0.000063 -0.000161 -0.000161 5 H -0.028746 0.004750 0.007511 0.000019 -0.000000 -0.000000 6 H -0.037468 -0.000635 0.000178 -0.000000 0.000020 -0.000005 7 H 0.578530 -0.000635 0.000178 -0.000000 -0.000005 0.000020 8 H -0.000635 0.620563 0.007243 0.007511 0.000178 0.000178 9 H 0.000178 0.007243 0.620563 0.004750 -0.000635 -0.000635 10 H -0.000000 0.007511 0.004750 0.563095 -0.028746 -0.028746 11 H -0.000005 0.000178 -0.000635 -0.028746 0.578530 -0.037468 12 H 0.000020 0.000178 -0.000635 -0.028746 -0.037468 0.578530 Mulliken charges: 1 1 C -0.485466 2 C -0.084313 3 C -0.084313 4 C -0.485466 5 H 0.150119 6 H 0.152461 7 H 0.152461 8 H 0.114740 9 H 0.114740 10 H 0.150119 11 H 0.152461 12 H 0.152461 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030426 2 C 0.030426 3 C 0.030426 4 C -0.030426 Electronic spatial extent (au): = 400.4977 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= -25.1306 YY= -25.3757 ZZ= -27.5807 XY= 0.3269 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8984 YY= 0.6533 ZZ= -1.5517 XY= 0.3269 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.1353 YYYY= -406.0150 ZZZZ= -41.8474 XXXY= -55.9402 XXXZ= 0.0000 YYYX= -54.7379 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.7942 XXZZ= -24.0441 YYZZ= -71.3508 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.4357 N-N= 1.155259586558D+02 E-N=-5.940049305472D+02 KE= 1.555979785014D+02 Symmetry AG KE= 7.649384170040D+01 Symmetry BG KE= 1.923056633025D+00 Symmetry AU KE= 4.114118161976D+00 Symmetry BU KE= 7.306696200603D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.178163 15.873631 2 (BU)--O -10.177333 15.885619 3 (AG)--O -10.176957 15.882294 4 (BU)--O -10.176924 15.884738 5 (AG)--O -0.789107 1.462397 6 (BU)--O -0.721686 1.360400 7 (AG)--O -0.637200 1.458512 8 (BU)--O -0.540696 1.166973 9 (BU)--O -0.437251 1.148205 10 (AG)--O -0.434885 1.073798 11 (AU)--O -0.410405 0.930353 12 (BG)--O -0.397432 0.961528 13 (BU)--O -0.369201 1.087545 14 (AG)--O -0.355890 1.285260 15 (AG)--O -0.335098 1.211030 16 (AU)--O -0.234983 1.126706 17 (BG)--V 0.036295 1.323443 18 (BU)--V 0.121239 0.955330 19 (AG)--V 0.122173 0.935661 20 (BU)--V 0.126527 0.941592 21 (BG)--V 0.172809 0.858161 22 (AG)--V 0.176420 1.022006 23 (AU)--V 0.184001 0.949014 24 (BU)--V 0.186128 1.017904 25 (AG)--V 0.186916 1.099157 26 (BU)--V 0.247193 1.787117 27 (AG)--V 0.307556 1.179282 28 (BU)--V 0.432747 1.435037 29 (AG)--V 0.502111 1.585759 30 (BU)--V 0.514381 1.855374 31 (AU)--V 0.539537 1.874221 32 (BG)--V 0.565767 1.678080 33 (AG)--V 0.588077 2.262056 34 (BU)--V 0.621371 2.106571 35 (BG)--V 0.674105 2.334756 36 (AU)--V 0.703862 1.840439 37 (AG)--V 0.726225 1.976493 38 (BU)--V 0.743463 2.133614 39 (AG)--V 0.775204 2.433964 40 (BU)--V 0.786819 2.551329 41 (AU)--V 0.867240 2.555819 42 (BU)--V 0.884317 2.541842 43 (AG)--V 0.888147 2.542094 44 (BG)--V 0.895289 2.507384 45 (AG)--V 0.923122 2.492401 46 (BU)--V 0.935741 2.556422 47 (BU)--V 0.957436 2.752727 48 (AG)--V 0.964610 2.746259 49 (BU)--V 1.161367 2.395011 50 (AG)--V 1.217027 2.153530 51 (AG)--V 1.285852 2.297137 52 (AU)--V 1.378741 2.551703 53 (BU)--V 1.410899 2.341155 54 (BG)--V 1.471674 2.601230 55 (AU)--V 1.659861 2.835671 56 (AG)--V 1.763369 2.948489 57 (BU)--V 1.804106 3.108711 58 (BU)--V 1.873755 3.195097 59 (BG)--V 1.923456 3.062405 60 (AG)--V 1.948626 3.277508 61 (AG)--V 2.053576 3.362525 62 (AU)--V 2.094582 3.331535 63 (BU)--V 2.219269 3.614980 64 (BG)--V 2.279932 3.632026 65 (AG)--V 2.290082 3.737322 66 (BU)--V 2.297391 3.724721 67 (AU)--V 2.370904 3.679702 68 (AG)--V 2.417392 3.810783 69 (BG)--V 2.475742 3.725970 70 (BU)--V 2.656908 4.293775 71 (BU)--V 2.837701 4.869167 72 (AG)--V 2.937601 4.621605 73 (AG)--V 4.113444 10.161118 74 (BU)--V 4.189647 10.233370 75 (AG)--V 4.323293 10.165080 76 (BU)--V 4.445165 10.113863 Total kinetic energy from orbitals= 1.555979785014D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/508343/Gau-2473.EIn" output file "/scratch/webmo-13362/508343/Gau-2473.EOu" message file "/scratch/webmo-13362/508343/Gau-2473.EMs" fchk file "/scratch/webmo-13362/508343/Gau-2473.EFC" mat. el file "/scratch/webmo-13362/508343/Gau-2473.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/508343/Gau-2473.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 32 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 32 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 32 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 76 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 76 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 76 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 96 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 12 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 22 to matrix element file. Write BOND TYPES from file 0 offset 0 length 22 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 12 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 12 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 12 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 12 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 12 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 48 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 12 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 12 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 12 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 12 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 12 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 12 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 12 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 36 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 36 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 2926 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 2926 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 2926 length 2926 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 2926 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 5776 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 8778 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 76 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 5776 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 2926 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 2926 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 2926 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 2926 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C4H8 trans 2-butene C2h NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17694 2 C 1 s Val( 2s) 1.11027 -0.17902 3 C 1 s Ryd( 3s) 0.00026 1.33528 4 C 1 s Ryd( 4s) 0.00001 4.16225 5 C 1 px Val( 2p) 1.24807 -0.07765 6 C 1 px Ryd( 3p) 0.00254 0.67259 7 C 1 py Val( 2p) 1.09776 -0.04784 8 C 1 py Ryd( 3p) 0.00064 0.54006 9 C 1 pz Val( 2p) 1.23808 -0.07848 10 C 1 pz Ryd( 3p) 0.00016 0.63249 11 C 1 dxy Ryd( 3d) 0.00061 2.00981 12 C 1 dxz Ryd( 3d) 0.00101 2.02053 13 C 1 dyz Ryd( 3d) 0.00077 1.93131 14 C 1 dx2y2 Ryd( 3d) 0.00090 2.20503 15 C 1 dz2 Ryd( 3d) 0.00089 2.10153 16 C 2 s Cor( 1s) 2.00000 -10.17769 17 C 2 s Val( 2s) 0.97466 -0.09096 18 C 2 s Ryd( 3s) 0.00093 1.09145 19 C 2 s Ryd( 4s) 0.00005 4.14130 20 C 2 px Val( 2p) 1.16930 -0.01020 21 C 2 px Ryd( 3p) 0.00318 0.85595 22 C 2 py Val( 2p) 1.05587 0.00590 23 C 2 py Ryd( 3p) 0.00329 0.83551 24 C 2 pz Val( 2p) 1.00937 -0.08737 25 C 2 pz Ryd( 3p) 0.00197 0.62515 26 C 2 dxy Ryd( 3d) 0.00112 2.36196 27 C 2 dxz Ryd( 3d) 0.00054 1.86497 28 C 2 dyz Ryd( 3d) 0.00040 1.91116 29 C 2 dx2y2 Ryd( 3d) 0.00086 2.33473 30 C 2 dz2 Ryd( 3d) 0.00075 2.19151 31 C 3 s Cor( 1s) 2.00000 -10.17769 32 C 3 s Val( 2s) 0.97466 -0.09096 33 C 3 s Ryd( 3s) 0.00093 1.09145 34 C 3 s Ryd( 4s) 0.00005 4.14130 35 C 3 px Val( 2p) 1.16930 -0.01020 36 C 3 px Ryd( 3p) 0.00318 0.85595 37 C 3 py Val( 2p) 1.05587 0.00590 38 C 3 py Ryd( 3p) 0.00329 0.83551 39 C 3 pz Val( 2p) 1.00937 -0.08737 40 C 3 pz Ryd( 3p) 0.00197 0.62515 41 C 3 dxy Ryd( 3d) 0.00112 2.36196 42 C 3 dxz Ryd( 3d) 0.00054 1.86497 43 C 3 dyz Ryd( 3d) 0.00040 1.91116 44 C 3 dx2y2 Ryd( 3d) 0.00086 2.33473 45 C 3 dz2 Ryd( 3d) 0.00075 2.19151 46 C 4 s Cor( 1s) 1.99999 -10.17694 47 C 4 s Val( 2s) 1.11027 -0.17902 48 C 4 s Ryd( 3s) 0.00026 1.33528 49 C 4 s Ryd( 4s) 0.00001 4.16225 50 C 4 px Val( 2p) 1.24807 -0.07765 51 C 4 px Ryd( 3p) 0.00254 0.67259 52 C 4 py Val( 2p) 1.09776 -0.04784 53 C 4 py Ryd( 3p) 0.00064 0.54006 54 C 4 pz Val( 2p) 1.23808 -0.07848 55 C 4 pz Ryd( 3p) 0.00016 0.63249 56 C 4 dxy Ryd( 3d) 0.00061 2.00981 57 C 4 dxz Ryd( 3d) 0.00101 2.02053 58 C 4 dyz Ryd( 3d) 0.00077 1.93131 59 C 4 dx2y2 Ryd( 3d) 0.00090 2.20503 60 C 4 dz2 Ryd( 3d) 0.00089 2.10153 61 H 5 s Val( 1s) 0.76641 0.10361 62 H 5 s Ryd( 2s) 0.00101 0.67284 63 H 6 s Val( 1s) 0.76076 0.09985 64 H 6 s Ryd( 2s) 0.00106 0.66252 65 H 7 s Val( 1s) 0.76076 0.09985 66 H 7 s Ryd( 2s) 0.00106 0.66252 67 H 8 s Val( 1s) 0.78331 0.10604 68 H 8 s Ryd( 2s) 0.00136 0.63091 69 H 9 s Val( 1s) 0.78331 0.10604 70 H 9 s Ryd( 2s) 0.00136 0.63091 71 H 10 s Val( 1s) 0.76641 0.10361 72 H 10 s Ryd( 2s) 0.00101 0.67284 73 H 11 s Val( 1s) 0.76076 0.09985 74 H 11 s Ryd( 2s) 0.00106 0.66252 75 H 12 s Val( 1s) 0.76076 0.09985 76 H 12 s Ryd( 2s) 0.00106 0.66252 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.70197 1.99999 4.69418 0.00779 6.70197 C 2 -0.22229 2.00000 4.20920 0.01310 6.22229 C 3 -0.22229 2.00000 4.20920 0.01310 6.22229 C 4 -0.70197 1.99999 4.69418 0.00779 6.70197 H 5 0.23258 0.00000 0.76641 0.00101 0.76742 H 6 0.23817 0.00000 0.76076 0.00106 0.76183 H 7 0.23817 0.00000 0.76076 0.00106 0.76183 H 8 0.21533 0.00000 0.78331 0.00136 0.78467 H 9 0.21533 0.00000 0.78331 0.00136 0.78467 H 10 0.23258 0.00000 0.76641 0.00101 0.76742 H 11 0.23817 0.00000 0.76076 0.00106 0.76183 H 12 0.23817 0.00000 0.76076 0.00106 0.76183 ==================================================================== * Total * 0.00000 7.99998 23.94926 0.05076 32.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9998% of 8) Valence 23.94926 ( 99.7886% of 24) Natural Minimal Basis 31.94924 ( 99.8414% of 32) Natural Rydberg Basis 0.05076 ( 0.1586% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.58) C 2 [core]2s( 0.97)2p( 3.23)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.23)3p( 0.01) C 4 [core]2s( 1.11)2p( 3.58) H 5 1s( 0.77) H 6 1s( 0.76) H 7 1s( 0.76) H 8 1s( 0.78) H 9 1s( 0.78) H 10 1s( 0.77) H 11 1s( 0.76) H 12 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 31.79068 0.20932 4 12 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 23.79070 ( 99.128% of 24) ================== ============================= Total Lewis 31.79068 ( 99.346% of 32) ----------------------------------------------------- Valence non-Lewis 0.17765 ( 0.555% of 32) Rydberg non-Lewis 0.03167 ( 0.099% of 32) ================== ============================= Total non-Lewis 0.20932 ( 0.654% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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. (1.99999) 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. (1.98769) BD ( 1) C 1- C 2 ( 50.41%) 0.7100* C 1 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.06%) 0.0000 0.5393 -0.0130 -0.0002 -0.0005 0.0066 -0.8416 -0.0102 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0205 -0.0117 ( 49.59%) 0.7042* C 2 s( 32.93%)p 2.04( 67.02%)d 0.00( 0.06%) 0.0000 0.5738 -0.0053 0.0004 -0.0055 0.0169 0.8184 0.0084 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0182 -0.0148 6. (1.99072) BD ( 1) C 1- H 10 ( 61.71%) 0.7855* C 1 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 0.4901 0.0039 0.0000 -0.8124 0.0097 0.3141 0.0113 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0186 -0.0149 ( 38.29%) 0.6188* H 10 s(100.00%) 1.0000 0.0011 7. (1.98132) BD ( 1) C 1- H 11 ( 61.91%) 0.7869* C 1 s( 23.45%)p 3.26( 76.47%)d 0.00( 0.08%) 0.0000 0.4842 0.0037 0.0001 0.4115 -0.0067 0.3095 0.0086 0.7067 -0.0032 0.0081 0.0201 0.0130 0.0029 0.0137 ( 38.09%) 0.6171* H 11 s(100.00%) 1.0000 0.0016 8. (1.98132) BD ( 1) C 1- H 12 ( 61.91%) 0.7869* C 1 s( 23.45%)p 3.26( 76.47%)d 0.00( 0.08%) 0.0000 0.4842 0.0037 0.0001 0.4115 -0.0067 0.3095 0.0086 -0.7067 0.0032 0.0081 -0.0201 -0.0130 0.0029 0.0137 ( 38.09%) 0.6171* H 12 s(100.00%) 1.0000 0.0016 9. (1.98728) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 39.42%)p 1.53( 60.51%)d 0.00( 0.07%) 0.0000 0.6277 -0.0158 -0.0011 -0.6382 -0.0185 -0.4439 -0.0212 0.0000 0.0000 0.0198 0.0000 0.0000 0.0079 -0.0150 ( 50.00%) 0.7071* C 3 s( 39.42%)p 1.53( 60.51%)d 0.00( 0.07%) 0.0000 0.6277 -0.0158 -0.0011 0.6382 0.0185 0.4439 0.0212 0.0000 0.0000 0.0198 0.0000 0.0000 0.0079 -0.0150 10. (1.96355) BD ( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0266 0.0000 -0.0228 -0.0142 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0266 0.0000 0.0228 0.0142 0.0000 0.0000 11. (1.97890) BD ( 1) C 2- H 9 ( 60.97%) 0.7809* C 2 s( 27.64%)p 2.61( 72.27%)d 0.00( 0.09%) 0.0000 0.5254 0.0191 0.0007 0.7687 -0.0063 -0.3630 0.0090 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0147 -0.0172 ( 39.03%) 0.6247* H 9 s(100.00%) 1.0000 0.0029 12. (1.98769) BD ( 1) C 3- C 4 ( 49.59%) 0.7042* C 3 s( 32.93%)p 2.04( 67.02%)d 0.00( 0.06%) 0.0000 0.5738 -0.0053 0.0004 0.0055 -0.0169 -0.8184 -0.0084 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0182 -0.0148 ( 50.41%) 0.7100* C 4 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.06%) 0.0000 0.5393 -0.0130 -0.0002 0.0005 -0.0066 0.8416 0.0102 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0205 -0.0117 13. (1.97890) BD ( 1) C 3- H 8 ( 60.97%) 0.7809* C 3 s( 27.64%)p 2.61( 72.27%)d 0.00( 0.09%) 0.0000 0.5254 0.0191 0.0007 -0.7687 0.0063 0.3630 -0.0090 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0147 -0.0172 ( 39.03%) 0.6247* H 8 s(100.00%) 1.0000 0.0029 14. (1.99072) BD ( 1) C 4- H 5 ( 61.71%) 0.7855* C 4 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 0.4901 0.0039 0.0000 0.8124 -0.0097 -0.3141 -0.0113 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0186 -0.0149 ( 38.29%) 0.6188* H 5 s(100.00%) 1.0000 0.0011 15. (1.98132) BD ( 1) C 4- H 6 ( 61.91%) 0.7869* C 4 s( 23.45%)p 3.26( 76.47%)d 0.00( 0.08%) 0.0000 0.4842 0.0037 0.0001 -0.4115 0.0067 -0.3095 -0.0086 0.7067 -0.0032 0.0081 -0.0201 -0.0130 0.0029 0.0137 ( 38.09%) 0.6171* H 6 s(100.00%) 1.0000 0.0016 16. (1.98132) BD ( 1) C 4- H 7 ( 61.91%) 0.7869* C 4 s( 23.45%)p 3.26( 76.47%)d 0.00( 0.08%) 0.0000 0.4842 0.0037 0.0001 -0.4115 0.0067 -0.3095 -0.0086 -0.7067 0.0032 0.0081 0.0201 0.0130 0.0029 0.0137 ( 38.09%) 0.6171* H 7 s(100.00%) 1.0000 0.0016 ---------------- non-Lewis ---------------------------------------------------- 17. (0.00927) BD*( 1) C 1- C 2 ( 49.59%) 0.7042* C 1 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.06%) 0.0000 -0.5393 0.0130 0.0002 0.0005 -0.0066 0.8416 0.0102 0.0000 0.0000 0.0004 0.0000 0.0000 0.0205 0.0117 ( 50.41%) -0.7100* C 2 s( 32.93%)p 2.04( 67.02%)d 0.00( 0.06%) 0.0000 -0.5738 0.0053 -0.0004 0.0055 -0.0169 -0.8184 -0.0084 0.0000 0.0000 0.0010 0.0000 0.0000 0.0182 0.0148 18. (0.00670) BD*( 1) C 1- H 10 ( 38.29%) 0.6188* C 1 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 -0.4901 -0.0039 0.0000 0.8124 -0.0097 -0.3141 -0.0113 0.0000 0.0000 0.0157 0.0000 0.0000 -0.0186 0.0149 ( 61.71%) -0.7855* H 10 s(100.00%) -1.0000 -0.0011 19. (0.00997) BD*( 1) C 1- H 11 ( 38.09%) 0.6171* C 1 s( 23.45%)p 3.26( 76.47%)d 0.00( 0.08%) 0.0000 -0.4842 -0.0037 -0.0001 -0.4115 0.0067 -0.3095 -0.0086 -0.7067 0.0032 -0.0081 -0.0201 -0.0130 -0.0029 -0.0137 ( 61.91%) -0.7869* H 11 s(100.00%) -1.0000 -0.0016 20. (0.00997) BD*( 1) C 1- H 12 ( 38.09%) 0.6171* C 1 s( 23.45%)p 3.26( 76.47%)d 0.00( 0.08%) 0.0000 -0.4842 -0.0037 -0.0001 -0.4115 0.0067 -0.3095 -0.0086 0.7067 -0.0032 -0.0081 0.0201 0.0130 -0.0029 -0.0137 ( 61.91%) -0.7869* H 12 s(100.00%) -1.0000 -0.0016 21. (0.01210) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 39.42%)p 1.53( 60.51%)d 0.00( 0.07%) 0.0000 0.6277 -0.0158 -0.0011 -0.6382 -0.0185 -0.4439 -0.0212 0.0000 0.0000 0.0198 0.0000 0.0000 0.0079 -0.0150 ( 50.00%) -0.7071* C 3 s( 39.42%)p 1.53( 60.51%)d 0.00( 0.07%) 0.0000 0.6277 -0.0158 -0.0011 0.6382 0.0185 0.4439 0.0212 0.0000 0.0000 0.0198 0.0000 0.0000 0.0079 -0.0150 22. (0.05752) BD*( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0266 0.0000 -0.0228 -0.0142 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0266 0.0000 0.0228 0.0142 0.0000 0.0000 23. (0.01810) BD*( 1) C 2- H 9 ( 39.03%) 0.6247* C 2 s( 27.64%)p 2.61( 72.27%)d 0.00( 0.09%) 0.0000 -0.5254 -0.0191 -0.0007 -0.7687 0.0063 0.3630 -0.0090 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0147 0.0172 ( 60.97%) -0.7809* H 9 s(100.00%) -1.0000 -0.0029 24. (0.00927) BD*( 1) C 3- C 4 ( 50.41%) 0.7100* C 3 s( 32.93%)p 2.04( 67.02%)d 0.00( 0.06%) 0.0000 0.5738 -0.0053 0.0004 0.0055 -0.0169 -0.8184 -0.0084 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0182 -0.0148 ( 49.59%) -0.7042* C 4 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.06%) 0.0000 0.5393 -0.0130 -0.0002 0.0005 -0.0066 0.8416 0.0102 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0205 -0.0117 25. (0.01810) BD*( 1) C 3- H 8 ( 39.03%) 0.6247* C 3 s( 27.64%)p 2.61( 72.27%)d 0.00( 0.09%) 0.0000 -0.5254 -0.0191 -0.0007 0.7687 -0.0063 -0.3630 0.0090 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0147 0.0172 ( 60.97%) -0.7809* H 8 s(100.00%) -1.0000 -0.0029 26. (0.00670) BD*( 1) C 4- H 5 ( 38.29%) 0.6188* C 4 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 -0.4901 -0.0039 0.0000 -0.8124 0.0097 0.3141 0.0113 0.0000 0.0000 0.0157 0.0000 0.0000 -0.0186 0.0149 ( 61.71%) -0.7855* H 5 s(100.00%) -1.0000 -0.0011 27. (0.00997) BD*( 1) C 4- H 6 ( 38.09%) 0.6171* C 4 s( 23.45%)p 3.26( 76.47%)d 0.00( 0.08%) 0.0000 -0.4842 -0.0037 -0.0001 0.4115 -0.0067 0.3095 0.0086 -0.7067 0.0032 -0.0081 0.0201 0.0130 -0.0029 -0.0137 ( 61.91%) -0.7869* H 6 s(100.00%) -1.0000 -0.0016 28. (0.00997) BD*( 1) C 4- H 7 ( 38.09%) 0.6171* C 4 s( 23.45%)p 3.26( 76.47%)d 0.00( 0.08%) 0.0000 -0.4842 -0.0037 -0.0001 0.4115 -0.0067 0.3095 0.0086 0.7067 -0.0032 -0.0081 -0.0201 -0.0130 -0.0029 -0.0137 ( 61.91%) -0.7869* H 7 s(100.00%) -1.0000 -0.0016 29. (0.00252) RY ( 1) C 1 s( 0.32%)p99.99( 93.28%)d20.14( 6.40%) 0.0000 -0.0024 0.0524 -0.0206 0.0193 0.9620 0.0037 0.0840 0.0000 0.0000 -0.2456 0.0000 0.0000 0.0461 -0.0394 30. (0.00059) RY ( 2) C 1 s( 0.00%)p 1.00( 24.61%)d 3.06( 75.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0246 -0.4955 0.0000 0.2474 0.8323 0.0000 0.0000 31. (0.00024) RY ( 3) C 1 s( 13.99%)p 5.85( 81.89%)d 0.29( 4.12%) 0.0000 -0.0066 0.3706 0.0503 0.0048 -0.1500 -0.0217 0.8921 0.0000 0.0000 -0.1989 0.0000 0.0000 0.0132 -0.0378 32. (0.00002) RY ( 4) C 1 s( 58.41%)p 0.01( 0.33%)d 0.71( 41.27%) 33. (0.00000) RY ( 5) C 1 s( 67.21%)p 0.18( 12.31%)d 0.30( 20.48%) 34. (0.00000) RY ( 6) C 1 s( 16.70%)p 0.23( 3.85%)d 4.76( 79.46%) 35. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 29.43%)d 2.40( 70.57%) 36. (0.00000) RY ( 8) C 1 s( 39.82%)p 0.08( 3.16%)d 1.43( 57.02%) 37. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 46.08%)d 1.17( 53.92%) 38. (0.00000) RY (10) C 1 s( 3.54%)p 1.52( 5.39%)d25.70( 91.07%) 39. (0.00418) RY ( 1) C 2 s( 2.04%)p43.99( 89.71%)d 4.04( 8.25%) 0.0000 -0.0011 0.1417 -0.0175 -0.0197 -0.6462 0.0120 0.6921 0.0000 0.0000 -0.1863 0.0000 0.0000 0.2177 -0.0193 40. (0.00170) RY ( 2) C 2 s( 5.30%)p17.36( 91.93%)d 0.52( 2.77%) 0.0000 0.0073 0.2300 0.0051 -0.0199 0.7130 -0.0229 0.6404 0.0000 0.0000 0.1510 0.0000 0.0000 0.0627 0.0314 41. (0.00169) RY ( 3) C 2 s( 0.00%)p 1.00( 83.51%)d 0.20( 16.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0336 0.9132 0.0000 0.1804 0.3638 0.0000 0.0000 42. (0.00022) RY ( 4) C 2 s( 23.38%)p 0.12( 2.89%)d 3.15( 73.73%) 0.0000 0.0002 0.4746 0.0923 -0.0313 0.1343 -0.0089 -0.0991 0.0000 0.0000 -0.7989 0.0000 0.0000 -0.2858 -0.1320 43. (0.00009) RY ( 5) C 2 s( 66.48%)p 0.03( 1.87%)d 0.48( 31.65%) 44. (0.00005) RY ( 6) C 2 s( 0.00%)p 1.00( 16.54%)d 5.05( 83.46%) 45. (0.00003) RY ( 7) C 2 s( 33.30%)p 0.28( 9.46%)d 1.72( 57.23%) 46. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 47. (0.00000) RY ( 9) C 2 s( 68.22%)p 0.06( 3.83%)d 0.41( 27.95%) 48. (0.00000) RY (10) C 2 s( 1.30%)p 0.39( 0.50%)d75.72( 98.20%) 49. (0.00418) RY ( 1) C 3 s( 2.04%)p43.99( 89.71%)d 4.04( 8.25%) 0.0000 -0.0011 0.1417 -0.0175 0.0197 0.6462 -0.0120 -0.6921 0.0000 0.0000 -0.1863 0.0000 0.0000 0.2177 -0.0193 50. (0.00170) RY ( 2) C 3 s( 5.30%)p17.36( 91.93%)d 0.52( 2.77%) 0.0000 0.0073 0.2300 0.0051 0.0199 -0.7130 0.0229 -0.6404 0.0000 0.0000 0.1510 0.0000 0.0000 0.0627 0.0314 51. (0.00169) RY ( 3) C 3 s( 0.00%)p 1.00( 83.51%)d 0.20( 16.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0336 0.9132 0.0000 -0.1804 -0.3638 0.0000 0.0000 52. (0.00022) RY ( 4) C 3 s( 23.38%)p 0.12( 2.89%)d 3.15( 73.73%) 0.0000 0.0002 0.4746 0.0923 0.0313 -0.1343 0.0089 0.0991 0.0000 0.0000 -0.7989 0.0000 0.0000 -0.2858 -0.1320 53. (0.00009) RY ( 5) C 3 s( 66.48%)p 0.03( 1.87%)d 0.48( 31.65%) 54. (0.00005) RY ( 6) C 3 s( 0.00%)p 1.00( 16.54%)d 5.05( 83.46%) 55. (0.00003) RY ( 7) C 3 s( 33.30%)p 0.28( 9.46%)d 1.72( 57.23%) 56. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 57. (0.00000) RY ( 9) C 3 s( 68.22%)p 0.06( 3.83%)d 0.41( 27.95%) 58. (0.00000) RY (10) C 3 s( 1.30%)p 0.39( 0.50%)d75.72( 98.20%) 59. (0.00252) RY ( 1) C 4 s( 0.32%)p99.99( 93.28%)d20.14( 6.40%) 0.0000 -0.0024 0.0524 -0.0206 -0.0193 -0.9620 -0.0037 -0.0840 0.0000 0.0000 -0.2456 0.0000 0.0000 0.0461 -0.0394 60. (0.00059) RY ( 2) C 4 s( 0.00%)p 1.00( 24.61%)d 3.06( 75.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0246 0.4955 0.0000 0.2474 0.8323 0.0000 0.0000 61. (0.00024) RY ( 3) C 4 s( 13.99%)p 5.85( 81.89%)d 0.29( 4.12%) 0.0000 -0.0066 0.3706 0.0503 -0.0048 0.1500 0.0217 -0.8921 0.0000 0.0000 -0.1989 0.0000 0.0000 0.0132 -0.0378 62. (0.00002) RY ( 4) C 4 s( 58.41%)p 0.01( 0.33%)d 0.71( 41.27%) 63. (0.00000) RY ( 5) C 4 s( 67.21%)p 0.18( 12.31%)d 0.30( 20.48%) 64. (0.00000) RY ( 6) C 4 s( 16.70%)p 0.23( 3.85%)d 4.76( 79.46%) 65. (0.00000) RY ( 7) C 4 s( 0.00%)p 1.00( 29.43%)d 2.40( 70.57%) 66. (0.00000) RY ( 8) C 4 s( 39.82%)p 0.08( 3.16%)d 1.43( 57.02%) 67. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 46.08%)d 1.17( 53.92%) 68. (0.00000) RY (10) C 4 s( 3.54%)p 1.52( 5.39%)d25.70( 91.07%) 69. (0.00101) RY ( 1) H 5 s(100.00%) -0.0011 1.0000 70. (0.00107) RY ( 1) H 6 s(100.00%) -0.0016 1.0000 71. (0.00107) RY ( 1) H 7 s(100.00%) -0.0016 1.0000 72. (0.00136) RY ( 1) H 8 s(100.00%) -0.0029 1.0000 73. (0.00136) RY ( 1) H 9 s(100.00%) -0.0029 1.0000 74. (0.00101) RY ( 1) H 10 s(100.00%) -0.0011 1.0000 75. (0.00107) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 76. (0.00107) RY ( 1) H 12 s(100.00%) -0.0016 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 =============================================================================== 10. BD ( 2) C 2- C 3 90.0 215.3 1.0 219.8 89.0 1.0 39.8 89.0 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 5. BD ( 1) C 1- C 2 21. BD*( 1) C 2- C 3 1.54 1.23 0.039 5. BD ( 1) C 1- C 2 24. BD*( 1) C 3- C 4 3.16 0.97 0.049 5. BD ( 1) C 1- C 2 49. RY ( 1) C 3 2.11 1.69 0.053 6. BD ( 1) C 1- H 10 23. BD*( 1) C 2- H 9 3.04 0.94 0.048 6. BD ( 1) C 1- H 10 40. RY ( 2) C 2 0.68 1.21 0.026 7. BD ( 1) C 1- H 11 21. BD*( 1) C 2- C 3 1.30 1.16 0.035 7. BD ( 1) C 1- H 11 22. BD*( 2) C 2- C 3 3.69 0.53 0.040 7. BD ( 1) C 1- H 11 41. RY ( 3) C 2 0.81 1.31 0.029 8. BD ( 1) C 1- H 12 21. BD*( 1) C 2- C 3 1.30 1.16 0.035 8. BD ( 1) C 1- H 12 22. BD*( 2) C 2- C 3 3.69 0.53 0.040 8. BD ( 1) C 1- H 12 41. RY ( 3) C 2 0.81 1.31 0.029 9. BD ( 1) C 2- C 3 17. BD*( 1) C 1- C 2 1.30 1.04 0.033 9. BD ( 1) C 2- C 3 23. BD*( 1) C 2- H 9 1.22 1.08 0.032 9. BD ( 1) C 2- C 3 24. BD*( 1) C 3- C 4 1.30 1.04 0.033 9. BD ( 1) C 2- C 3 25. BD*( 1) C 3- H 8 1.22 1.08 0.032 9. BD ( 1) C 2- C 3 29. RY ( 1) C 1 1.22 1.37 0.036 9. BD ( 1) C 2- C 3 59. RY ( 1) C 4 1.22 1.37 0.036 10. BD ( 2) C 2- C 3 19. BD*( 1) C 1- H 11 2.73 0.70 0.039 10. BD ( 2) C 2- C 3 20. BD*( 1) C 1- H 12 2.73 0.70 0.039 10. BD ( 2) C 2- C 3 27. BD*( 1) C 4- H 6 2.73 0.70 0.039 10. BD ( 2) C 2- C 3 28. BD*( 1) C 4- H 7 2.73 0.70 0.039 10. BD ( 2) C 2- C 3 30. RY ( 2) C 1 0.52 2.00 0.029 10. BD ( 2) C 2- C 3 60. RY ( 2) C 4 0.52 2.00 0.029 11. BD ( 1) C 2- H 9 18. BD*( 1) C 1- H 10 2.01 0.92 0.038 11. BD ( 1) C 2- H 9 21. BD*( 1) C 2- C 3 0.67 1.17 0.025 11. BD ( 1) C 2- H 9 25. BD*( 1) C 3- H 8 4.24 0.94 0.056 11. BD ( 1) C 2- H 9 29. RY ( 1) C 1 0.68 1.24 0.026 11. BD ( 1) C 2- H 9 49. RY ( 1) C 3 1.01 1.63 0.036 12. BD ( 1) C 3- C 4 17. BD*( 1) C 1- C 2 3.16 0.97 0.049 12. BD ( 1) C 3- C 4 21. BD*( 1) C 2- C 3 1.54 1.23 0.039 12. BD ( 1) C 3- C 4 39. RY ( 1) C 2 2.11 1.69 0.053 13. BD ( 1) C 3- H 8 21. BD*( 1) C 2- C 3 0.67 1.17 0.025 13. BD ( 1) C 3- H 8 23. BD*( 1) C 2- H 9 4.24 0.94 0.056 13. BD ( 1) C 3- H 8 26. BD*( 1) C 4- H 5 2.01 0.92 0.038 13. BD ( 1) C 3- H 8 39. RY ( 1) C 2 1.01 1.63 0.036 13. BD ( 1) C 3- H 8 59. RY ( 1) C 4 0.68 1.24 0.026 14. BD ( 1) C 4- H 5 25. BD*( 1) C 3- H 8 3.04 0.94 0.048 14. BD ( 1) C 4- H 5 50. RY ( 2) C 3 0.68 1.21 0.026 15. BD ( 1) C 4- H 6 21. BD*( 1) C 2- C 3 1.30 1.16 0.035 15. BD ( 1) C 4- H 6 22. BD*( 2) C 2- C 3 3.69 0.53 0.040 15. BD ( 1) C 4- H 6 51. RY ( 3) C 3 0.81 1.31 0.029 16. BD ( 1) C 4- H 7 21. BD*( 1) C 2- C 3 1.30 1.16 0.035 16. BD ( 1) C 4- H 7 22. BD*( 2) C 2- C 3 3.69 0.53 0.040 16. BD ( 1) C 4- H 7 51. RY ( 3) C 3 0.81 1.31 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17694 2. CR ( 1) C 2 2.00000 -10.17769 3. CR ( 1) C 3 2.00000 -10.17769 4. CR ( 1) C 4 1.99999 -10.17694 5. BD ( 1) C 1- C 2 1.98769 -0.52398 24(v),49(v),21(g) 6. BD ( 1) C 1- H 10 1.99072 -0.46051 23(v),40(v) 7. BD ( 1) C 1- H 11 1.98132 -0.45861 22(v),21(v),41(v) 8. BD ( 1) C 1- H 12 1.98132 -0.45861 22(v),21(v),41(v) 9. BD ( 1) C 2- C 3 1.98728 -0.59877 17(g),24(g),29(v),59(v) 23(g),25(g) 10. BD ( 2) C 2- C 3 1.96355 -0.24991 19(v),20(v),27(v),28(v) 30(v),60(v) 11. BD ( 1) C 2- H 9 1.97890 -0.46477 25(v),18(v),49(v),29(v) 21(g) 12. BD ( 1) C 3- C 4 1.98769 -0.52398 17(v),39(v),21(g) 13. BD ( 1) C 3- H 8 1.97890 -0.46477 23(v),26(v),39(v),59(v) 21(g) 14. BD ( 1) C 4- H 5 1.99072 -0.46051 25(v),50(v) 15. BD ( 1) C 4- H 6 1.98132 -0.45861 22(v),21(v),51(v) 16. BD ( 1) C 4- H 7 1.98132 -0.45861 22(v),21(v),51(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) C 1- C 2 0.00927 0.44476 18. BD*( 1) C 1- H 10 0.00670 0.45917 19. BD*( 1) C 1- H 11 0.00997 0.45238 20. BD*( 1) C 1- H 12 0.00997 0.45238 21. BD*( 1) C 2- C 3 0.01210 0.70107 22. BD*( 2) C 2- C 3 0.05752 0.07192 23. BD*( 1) C 2- H 9 0.01810 0.47911 24. BD*( 1) C 3- C 4 0.00927 0.44476 25. BD*( 1) C 3- H 8 0.01810 0.47911 26. BD*( 1) C 4- H 5 0.00670 0.45917 27. BD*( 1) C 4- H 6 0.00997 0.45238 28. BD*( 1) C 4- H 7 0.00997 0.45238 29. RY ( 1) C 1 0.00252 0.77351 30. RY ( 2) C 1 0.00059 1.74688 31. RY ( 3) C 1 0.00024 0.73223 32. RY ( 4) C 1 0.00002 2.94835 33. RY ( 5) C 1 0.00000 1.32764 34. RY ( 6) C 1 0.00000 2.45621 35. RY ( 7) C 1 0.00000 1.52356 36. RY ( 8) C 1 0.00000 2.85744 37. RY ( 9) C 1 0.00000 1.30902 38. RY (10) C 1 0.00000 1.91787 39. RY ( 1) C 2 0.00418 1.16235 40. RY ( 2) C 2 0.00170 0.75254 41. RY ( 3) C 2 0.00169 0.84671 42. RY ( 4) C 2 0.00022 2.08137 43. RY ( 5) C 2 0.00009 2.71392 44. RY ( 6) C 2 0.00005 1.74661 45. RY ( 7) C 2 0.00003 1.64334 46. RY ( 8) C 2 0.00000 1.80959 47. RY ( 9) C 2 0.00000 3.17245 48. RY (10) C 2 0.00000 2.26737 49. RY ( 1) C 3 0.00418 1.16235 50. RY ( 2) C 3 0.00170 0.75254 51. RY ( 3) C 3 0.00169 0.84671 52. RY ( 4) C 3 0.00022 2.08137 53. RY ( 5) C 3 0.00009 2.71392 54. RY ( 6) C 3 0.00005 1.74661 55. RY ( 7) C 3 0.00003 1.64334 56. RY ( 8) C 3 0.00000 1.80959 57. RY ( 9) C 3 0.00000 3.17245 58. RY (10) C 3 0.00000 2.26737 59. RY ( 1) C 4 0.00252 0.77351 60. RY ( 2) C 4 0.00059 1.74688 61. RY ( 3) C 4 0.00024 0.73223 62. RY ( 4) C 4 0.00002 2.94835 63. RY ( 5) C 4 0.00000 1.32764 64. RY ( 6) C 4 0.00000 2.45621 65. RY ( 7) C 4 0.00000 1.52356 66. RY ( 8) C 4 0.00000 2.85744 67. RY ( 9) C 4 0.00000 1.30902 68. RY (10) C 4 0.00000 1.91787 69. RY ( 1) H 5 0.00101 0.67217 70. RY ( 1) H 6 0.00107 0.66160 71. RY ( 1) H 7 0.00107 0.66160 72. RY ( 1) H 8 0.00136 0.62929 73. RY ( 1) H 9 0.00136 0.62929 74. RY ( 1) H 10 0.00101 0.67217 75. RY ( 1) H 11 0.00107 0.66160 76. RY ( 1) H 12 0.00107 0.66160 ------------------------------- Total Lewis 31.79068 ( 99.3459%) Valence non-Lewis 0.17765 ( 0.5551%) Rydberg non-Lewis 0.03167 ( 0.0990%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 10 S 1 11 S 1 12 D 2 3 S 2 9 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2h symmetry, 4 symmetry operator(s), 4 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.05260537 1 1 0 22 0 2.000 1.128 2 21/37 0.04973437 21 36 0 0 0 0.087 0.050 QPNRT(21/37): D(0)=0.05260537; D(w)=0.04973437; dbmax=0.087; dbrms=0.050 Timing(sec): search=0.22; Gram matrix=0.02; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 1 1 1 2. C 1 0 2 0 0 0 0 0 1 0 0 0 3. C 0 2 0 1 0 0 0 1 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 0 0 9. H 0 1 0 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 0 11. H 1 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 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 71.40 2 2.57 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 3 2.57 ( C 2- C 3), C 3- C 4, ( C 4- H 6), C 2 4 2.57 ( C 2- C 3), C 3- C 4, ( C 4- H 7), C 2 5 2.57 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3 6 1.75 C 2- C 3, ( C 2- H 9), ( C 3- H 8), H 8 7 1.75 C 2- C 3, ( C 2- H 9), ( C 3- H 8), H 9 8 1.71 C 1- C 2, ( C 1- H 10), ( C 2- H 9), H 10 9 1.71 C 3- C 4, ( C 3- H 8), ( C 4- H 5), H 5 10 1.64 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 11 1.64 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 12 1.47 C 1- C 2, ( C 1- H 10), ( C 2- H 9), H 9 13 1.47 C 3- C 4, ( C 3- H 8), ( C 4- H 5), H 8 14 0.77 ( C 1- C 2), ( C 2- C 3), C 1, C 2 15 0.77 ( C 2- C 3), ( C 3- C 4), C 3, C 4 16 0.67 C 1- C 2, ( C 1- H 12), ( C 2- C 3), H 12 17 0.67 C 1- C 2, ( C 1- H 11), ( C 2- C 3), H 11 18 0.67 ( C 2- C 3), C 3- C 4, ( C 4- H 7), H 7 19 0.67 ( C 2- C 3), C 3- C 4, ( C 4- H 6), H 6 20 0.49 ( C 1- C 2), ( C 2- C 3), C 2, C 3 21 0.49 ( C 2- C 3), ( C 3- C 4), C 2, C 3 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0241 1.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0510 0.0688 1.9135 0.0000 0.0000 0.0000 0.0000 0.0000 0.9331 c 1.0024 --- 1.9133 0.0000 0.0000 0.0000 0.0000 0.0000 0.7283 i 0.0487 --- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.2049 3. C t 0.0000 1.9135 0.0688 1.0510 0.0000 0.0000 0.0000 0.9331 0.0000 c 0.0000 1.9133 --- 1.0024 0.0000 0.0000 0.0000 0.7283 0.0000 i 0.0000 0.0002 --- 0.0487 0.0000 0.0000 0.0000 0.2049 0.0000 4. C t 0.0000 0.0000 1.0510 0.0241 0.9682 0.9677 0.9677 0.0000 0.0000 c 0.0000 0.0000 1.0024 --- 0.7414 0.7370 0.7370 0.0000 0.0000 i 0.0000 0.0000 0.0487 --- 0.2268 0.2306 0.2306 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9682 0.0171 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7414 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2268 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9677 0.0000 0.0067 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7370 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2306 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9677 0.0000 0.0000 0.0067 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7370 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2306 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9331 0.0000 0.0000 0.0000 0.0000 0.0322 0.0000 c 0.0000 0.0000 0.7283 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2049 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.9331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0322 c 0.0000 0.7283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.2049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 0.9682 0.9677 0.9677 c 0.7414 0.7370 0.7370 i 0.2268 0.2306 0.2306 2. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0171 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. H t 0.0000 0.0067 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0067 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9546 3.2179 0.7367 7.9574 2. C 3.8976 3.6439 0.2537 7.9328 3. C 3.8976 3.6439 0.2537 7.9328 4. C 3.9546 3.2179 0.7367 7.9574 5. H 0.9682 0.7414 0.2268 1.9707 6. H 0.9677 0.7370 0.2306 1.9487 7. H 0.9677 0.7370 0.2306 1.9487 8. H 0.9331 0.7283 0.2049 1.9307 9. H 0.9331 0.7283 0.2049 1.9307 10. H 0.9682 0.7414 0.2268 1.9707 11. H 0.9677 0.7370 0.2306 1.9487 12. H 0.9677 0.7370 0.2306 1.9487 $NRTSTR STR ! Wgt=71.40%; rhoNL=0.20932; D(0)=0.05261 BOND S 1 2 S 1 10 S 1 11 S 1 12 D 2 3 S 2 9 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=2.57%; rhoNL=1.83570; D(0)=0.15546 LONE 3 1 END BOND D 1 2 S 1 10 S 1 11 S 2 3 S 2 9 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=2.57%; rhoNL=1.83570; D(0)=0.15546 LONE 2 1 END BOND S 1 2 S 1 10 S 1 11 S 1 12 S 2 3 S 2 9 D 3 4 S 3 8 S 4 5 S 4 7 END END STR ! Wgt=2.57%; rhoNL=1.83570; D(0)=0.15546 LONE 2 1 END BOND S 1 2 S 1 10 S 1 11 S 1 12 S 2 3 S 2 9 D 3 4 S 3 8 S 4 5 S 4 6 END END STR ! Wgt=2.57%; rhoNL=1.83570; D(0)=0.15546 LONE 3 1 END BOND D 1 2 S 1 10 S 1 12 S 2 3 S 2 9 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.75%; rhoNL=2.04742; D(0)=0.16417 LONE 8 1 END BOND S 1 2 S 1 10 S 1 11 S 1 12 T 2 3 S 3 4 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.75%; rhoNL=2.04742; D(0)=0.16417 LONE 9 1 END BOND S 1 2 S 1 10 S 1 11 S 1 12 T 2 3 S 3 4 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.71%; rhoNL=2.09000; D(0)=0.16587 LONE 10 1 END BOND D 1 2 S 1 11 S 1 12 D 2 3 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.71%; rhoNL=2.09000; D(0)=0.16587 LONE 5 1 END BOND S 1 2 S 1 10 S 1 11 S 1 12 D 2 3 S 2 9 D 3 4 S 4 6 S 4 7 END END STR ! Wgt=1.64%; rhoNL=2.09588; D(0)=0.16610 LONE 4 1 END BOND S 1 10 S 1 11 S 1 12 T 2 3 S 2 9 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.64%; rhoNL=2.09588; D(0)=0.16610 LONE 1 1 END BOND S 1 10 S 1 11 S 1 12 T 2 3 S 2 9 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.47%; rhoNL=2.07310; D(0)=0.16520 LONE 9 1 END BOND D 1 2 S 1 11 S 1 12 D 2 3 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.47%; rhoNL=2.07310; D(0)=0.16520 LONE 8 1 END BOND S 1 2 S 1 10 S 1 11 S 1 12 D 2 3 S 2 9 D 3 4 S 4 6 S 4 7 END END $END NBO analysis completed in 0.58 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 52078178 words (397.32 MB) Maximum scratch memory used by G16NBO was 17434 words (0.13 MB) Opening RunExU unformatted file "/scratch/webmo-13362/508343/Gau-2473.EUF" Read unf file /scratch/webmo-13362/508343/Gau-2473.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H8 trans 2-butene C2h NAtoms= 12 NBasis= 76 NBsUse= 76 ICharg= 0 Multip= 1 NE= 32 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 12 LenBuf= 4000 NRI=1 N= 12 Recovered energy= -157.226911778 dipole= -0.000000000000 -0.000000000000 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C4H8\BESSELMAN\23-Jul-2020\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C4 H8 trans 2-butene C2h\\0,1\C\C,1,1.502359\C,2,1.33546001,1,125.2764658 \C,3,1.502359,2,125.2764658,1,180.,0\H,4,1.095485348,3,111.5160934,2,0 .,0\H,4,1.098709379,3,111.3558404,2,120.6387128,0\H,4,1.098709379,3,11 1.3558404,2,-120.6387128,0\H,3,1.09211101,4,116.0829184,5,180.,0\H,2,1 .09211101,1,116.0829184,3,180.,0\H,1,1.095485348,2,111.5160934,3,0.,0\ H,1,1.098709379,2,111.3558404,3,120.6387128,0\H,1,1.098709379,2,111.35 58404,3,-120.6387128,0\\Version=ES64L-G16RevC.01\State=1-AG\HF=-157.22 69118\RMSD=5.743e-09\Dipole=0.,0.,0.\Quadrupole=0.6679097,-1.1536326,0 .4857229,0.,0.2430566,0.\PG=C02H [SGH(C4H4),X(H4)]\\@ The archive entry for this job was punched. THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 33.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 07:35:54 2020.