Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/53945/Gau-14253.inp" -scrdir="/scratch/webmo-13362/53945/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14254. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 5-Jan-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---- C4H6 ---- 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 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.34075 B2 1.45756 B3 1.34075 B4 1.08571 B5 1.0879 B6 1.09054 B7 1.09054 B8 1.0879 B9 1.08571 A1 124.33283 A2 124.33283 A3 121.89552 A4 121.48391 A5 116.21106 A6 119.45611 A7 121.48391 A8 121.89552 D1 180. D2 180. D3 0. D4 0. D5 180. D6 0. D7 180. 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 1.340746 3 6 0 1.203616 0.000000 2.162808 4 6 0 1.203616 0.000000 3.503554 5 1 0 2.125400 0.000000 4.077214 6 1 0 0.275867 0.000000 4.071721 7 1 0 2.153184 0.000000 1.626528 8 1 0 -0.949568 0.000000 1.877026 9 1 0 0.927749 0.000000 -0.568167 10 1 0 -0.921784 0.000000 -0.573660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340746 0.000000 3 C 2.475163 1.457559 0.000000 4 C 3.704535 2.475163 1.340746 0.000000 5 H 4.597934 3.464907 2.124767 1.085712 0.000000 6 H 4.081056 2.744873 2.122420 1.087903 1.849541 7 H 2.698480 2.172066 1.090539 2.103546 2.450843 8 H 2.103546 1.090539 2.172066 2.698480 3.781039 9 H 1.087903 2.122420 2.744873 4.081056 4.797284 10 H 1.085712 2.124767 3.464907 4.597934 5.560212 6 7 8 9 10 6 H 0.000000 7 H 3.082740 0.000000 8 H 2.513638 3.112847 0.000000 9 H 4.685457 2.513638 3.082740 0.000000 10 H 4.797284 3.781039 2.450843 1.849541 0.000000 Stoichiometry C4H6 Framework group C2H[SGH(C4H6)] Deg. of freedom 9 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601808 1.751777 0.000000 2 6 0 0.601808 0.411031 0.000000 3 6 0 -0.601808 -0.411031 0.000000 4 6 0 -0.601808 -1.751777 0.000000 5 1 0 -1.523592 -2.325437 0.000000 6 1 0 0.325941 -2.319944 0.000000 7 1 0 -1.551376 0.125249 0.000000 8 1 0 1.551376 -0.125249 0.000000 9 1 0 -0.325941 2.319944 0.000000 10 1 0 1.523592 2.325437 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 42.3246096 4.4071617 3.9915328 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 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of BG symmetry. There are 8 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 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.5384679978 Hartrees. NAtoms= 10 NActive= 10 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= 72 RedAO= T EigKep= 3.63D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) Virtual (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (AG) (BU) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (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=4449186. 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) = -155.992137704 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) Virtual (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BG) (AU) (AG) (AG) (BU) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19249 -10.19215 -10.18383 -10.18383 -0.80140 Alpha occ. eigenvalues -- -0.72960 -0.60315 -0.55037 -0.46400 -0.45908 Alpha occ. eigenvalues -- -0.39144 -0.38490 -0.34434 -0.31979 -0.22900 Alpha virt. eigenvalues -- -0.02256 0.08543 0.11554 0.12568 0.13077 Alpha virt. eigenvalues -- 0.17497 0.19246 0.21184 0.32522 0.33677 Alpha virt. eigenvalues -- 0.39729 0.47191 0.51661 0.53027 0.57791 Alpha virt. eigenvalues -- 0.60790 0.62689 0.66259 0.67118 0.67137 Alpha virt. eigenvalues -- 0.69307 0.84376 0.85781 0.86392 0.88840 Alpha virt. eigenvalues -- 0.93870 0.94517 0.96242 1.06596 1.11827 Alpha virt. eigenvalues -- 1.13013 1.31994 1.34565 1.35398 1.42913 Alpha virt. eigenvalues -- 1.54128 1.65833 1.76689 1.82348 1.87593 Alpha virt. eigenvalues -- 1.94638 2.05184 2.09971 2.11506 2.16019 Alpha virt. eigenvalues -- 2.31544 2.39815 2.40481 2.47961 2.59862 Alpha virt. eigenvalues -- 2.73599 2.92615 2.98265 4.08637 4.12628 Alpha virt. eigenvalues -- 4.21298 4.44387 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -10.19249 -10.19215 -10.18383 -10.18383 -0.80140 1 1 C 1S 0.03336 0.03505 0.70115 0.70109 -0.09004 2 2S 0.00119 0.00143 0.03478 0.03487 0.17205 3 2PX 0.00002 -0.00001 -0.00001 -0.00001 -0.00856 4 2PY 0.00027 0.00025 -0.00005 -0.00003 -0.07474 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00355 0.00309 -0.00888 -0.01003 0.14327 7 3PX -0.00042 -0.00070 -0.00007 0.00021 -0.00185 8 3PY -0.00161 -0.00131 0.00048 0.00116 -0.01493 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00044 -0.00050 -0.00668 -0.00667 -0.00087 11 4YY -0.00050 -0.00062 -0.00648 -0.00650 0.00697 12 4ZZ -0.00045 -0.00039 -0.00691 -0.00688 -0.00971 13 4XY 0.00004 0.00004 0.00002 -0.00001 0.00085 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 0.70108 0.70122 -0.03371 -0.03538 -0.13639 17 2S 0.03468 0.03510 -0.00209 -0.00208 0.26599 18 2PX 0.00007 -0.00033 -0.00001 0.00004 -0.04707 19 2PY 0.00011 -0.00009 -0.00026 -0.00035 0.01100 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00763 -0.01413 0.00324 0.00431 0.16586 22 3PX 0.00027 0.00253 0.00021 -0.00010 0.00513 23 3PY -0.00189 0.00071 0.00097 0.00184 -0.02807 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00693 -0.00626 0.00020 0.00010 0.00278 26 4YY -0.00659 -0.00619 0.00011 0.00007 0.00417 27 4ZZ -0.00688 -0.00667 0.00022 0.00026 -0.01428 28 4XY -0.00007 0.00016 0.00003 -0.00005 0.00321 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 0.70108 -0.70122 -0.03371 0.03538 -0.13639 32 2S 0.03468 -0.03510 -0.00209 0.00208 0.26599 33 2PX -0.00007 -0.00033 0.00001 0.00004 0.04707 34 2PY -0.00011 -0.00009 0.00026 -0.00035 -0.01100 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00763 0.01413 0.00324 -0.00431 0.16586 37 3PX -0.00027 0.00253 -0.00021 -0.00010 -0.00513 38 3PY 0.00189 0.00071 -0.00097 0.00184 0.02807 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00693 0.00626 0.00020 -0.00010 0.00278 41 4YY -0.00659 0.00619 0.00011 -0.00007 0.00417 42 4ZZ -0.00688 0.00667 0.00022 -0.00026 -0.01428 43 4XY -0.00007 -0.00016 0.00003 0.00005 0.00321 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 0.03336 -0.03505 0.70115 -0.70109 -0.09004 47 2S 0.00119 -0.00143 0.03478 -0.03487 0.17205 48 2PX -0.00002 -0.00001 0.00001 -0.00001 0.00856 49 2PY -0.00027 0.00025 0.00005 -0.00003 0.07474 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00355 -0.00309 -0.00888 0.01003 0.14327 52 3PX 0.00042 -0.00070 0.00007 0.00021 0.00185 53 3PY 0.00161 -0.00131 -0.00048 0.00116 0.01493 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00044 0.00050 -0.00668 0.00667 -0.00087 56 4YY -0.00050 0.00062 -0.00648 0.00650 0.00697 57 4ZZ -0.00045 0.00039 -0.00691 0.00688 -0.00971 58 4XY 0.00004 -0.00004 0.00002 0.00001 0.00085 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 -0.00006 0.00001 -0.00025 0.00024 0.03936 62 2S 0.00026 -0.00015 0.00159 -0.00141 0.00560 63 6 H 1S -0.00011 0.00011 -0.00025 0.00019 0.04418 64 2S -0.00018 0.00026 0.00157 -0.00154 0.00802 65 7 H 1S -0.00034 0.00017 -0.00007 0.00001 0.06670 66 2S 0.00097 -0.00136 -0.00026 0.00001 0.00412 67 8 H 1S -0.00034 -0.00017 -0.00007 -0.00001 0.06670 68 2S 0.00097 0.00136 -0.00026 -0.00001 0.00412 69 9 H 1S -0.00011 -0.00011 -0.00025 -0.00019 0.04418 70 2S -0.00018 -0.00026 0.00157 0.00154 0.00802 71 10 H 1S -0.00006 -0.00001 -0.00025 -0.00024 0.03936 72 2S 0.00026 0.00015 0.00159 0.00141 0.00560 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (BU)--O (AG)--O Eigenvalues -- -0.72960 -0.60315 -0.55037 -0.46400 -0.45908 1 1 C 1S -0.13115 -0.11184 0.04772 -0.01816 0.00742 2 2S 0.25366 0.22343 -0.09638 0.03876 -0.01374 3 2PX 0.00635 0.02694 0.08931 0.13988 0.24472 4 2PY -0.06364 0.09283 -0.12272 0.26339 -0.09906 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.19918 0.20791 -0.09040 0.05308 -0.04359 7 3PX -0.01028 0.01412 0.03224 0.06640 0.09780 8 3PY -0.00004 0.04071 -0.04256 0.09552 -0.02707 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00135 0.00898 -0.00874 0.01332 -0.00499 11 4YY 0.00521 -0.00519 0.00601 -0.00657 0.00158 12 4ZZ -0.01356 -0.01030 0.00434 -0.00120 0.00088 13 4XY -0.00027 -0.00086 -0.00179 0.00329 0.00498 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 -0.08568 0.07264 -0.08569 0.03814 -0.00923 17 2S 0.17177 -0.14916 0.17571 -0.08458 0.01537 18 2PX 0.03633 0.07738 0.17726 0.09831 0.23712 19 2PY 0.13250 0.15784 -0.06943 -0.20333 0.08603 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.10405 -0.13014 0.17171 -0.04243 0.03262 22 3PX 0.03041 0.00784 0.05129 0.01738 0.07627 23 3PY 0.03012 0.04761 -0.03890 -0.06489 0.04107 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00620 -0.00981 0.00016 0.00536 0.00340 26 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0.11452 67 8 H 1S 0.00000 0.00001 0.00000 0.00049 0.00000 68 2S 0.00000 -0.00002 0.00051 0.00483 0.00038 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00001 0.00049 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00001 66 67 68 69 70 66 2S 0.16092 67 8 H 1S 0.00038 0.21729 68 2S 0.00477 0.11452 0.16092 69 9 H 1S 0.00051 0.00000 0.00041 0.21374 70 2S 0.00483 0.00045 0.00489 0.10685 0.13955 71 10 H 1S 0.00000 -0.00002 -0.00096 -0.00051 -0.00818 72 2S -0.00002 -0.00115 -0.00482 -0.00810 -0.02518 71 72 71 10 H 1S 0.21389 72 2S 0.10536 0.13297 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70343 3 2PX 0.73234 4 2PY 0.76653 5 2PZ 0.55591 6 3S 0.59547 7 3PX 0.29087 8 3PY 0.24271 9 3PZ 0.46304 10 4XX 0.01312 11 4YY 0.00480 12 4ZZ -0.02578 13 4XY 0.01433 14 4XZ 0.00002 15 4YZ 0.00449 16 2 C 1S 1.99183 17 2S 0.71510 18 2PX 0.72814 19 2PY 0.77653 20 2PZ 0.55608 21 3S 0.49197 22 3PX 0.19997 23 3PY 0.17936 24 3PZ 0.41157 25 4XX 0.00694 26 4YY 0.00254 27 4ZZ -0.02443 28 4XY 0.01526 29 4XZ 0.00191 30 4YZ 0.00697 31 3 C 1S 1.99183 32 2S 0.71510 33 2PX 0.72814 34 2PY 0.77653 35 2PZ 0.55608 36 3S 0.49197 37 3PX 0.19997 38 3PY 0.17936 39 3PZ 0.41157 40 4XX 0.00694 41 4YY 0.00254 42 4ZZ -0.02443 43 4XY 0.01526 44 4XZ 0.00191 45 4YZ 0.00697 46 4 C 1S 1.99171 47 2S 0.70343 48 2PX 0.73234 49 2PY 0.76653 50 2PZ 0.55591 51 3S 0.59547 52 3PX 0.29087 53 3PY 0.24271 54 3PZ 0.46304 55 4XX 0.01312 56 4YY 0.00480 57 4ZZ -0.02578 58 4XY 0.01433 59 4XZ 0.00002 60 4YZ 0.00449 61 5 H 1S 0.52892 62 2S 0.32626 63 6 H 1S 0.52851 64 2S 0.33005 65 7 H 1S 0.53280 66 2S 0.34070 67 8 H 1S 0.53280 68 2S 0.34070 69 9 H 1S 0.52851 70 2S 0.33005 71 10 H 1S 0.52892 72 2S 0.32626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069338 0.634774 -0.028090 0.003726 -0.000215 0.000302 2 C 0.634774 4.741707 0.460033 -0.028090 0.003881 -0.010608 3 C -0.028090 0.460033 4.741707 0.634774 -0.020023 -0.036355 4 C 0.003726 -0.028090 0.634774 5.069338 0.362878 0.368618 5 H -0.000215 0.003881 -0.020023 0.362878 0.557592 -0.041973 6 H 0.000302 -0.010608 -0.036355 0.368618 -0.041973 0.566988 7 H -0.006408 -0.051617 0.366049 -0.051922 -0.006948 0.005756 8 H -0.051922 0.366049 -0.051617 -0.006408 -0.000010 0.005826 9 H 0.368618 -0.036355 -0.010608 0.000302 -0.000004 0.000013 10 H 0.362878 -0.020023 0.003881 -0.000215 0.000003 -0.000004 7 8 9 10 1 C -0.006408 -0.051922 0.368618 0.362878 2 C -0.051617 0.366049 -0.036355 -0.020023 3 C 0.366049 -0.051617 -0.010608 0.003881 4 C -0.051922 -0.006408 0.000302 -0.000215 5 H -0.006948 -0.000010 -0.000004 0.000003 6 H 0.005756 0.005826 0.000013 -0.000004 7 H 0.607255 0.005525 0.005826 -0.000010 8 H 0.005525 0.607255 0.005756 -0.006948 9 H 0.005826 0.005756 0.566988 -0.041973 10 H -0.000010 -0.006948 -0.041973 0.557592 Mulliken charges: 1 1 C -0.352999 2 C -0.059751 3 C -0.059751 4 C -0.352999 5 H 0.144818 6 H 0.141437 7 H 0.126495 8 H 0.126495 9 H 0.141437 10 H 0.144818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066744 2 C 0.066744 3 C 0.066744 4 C -0.066744 Electronic spatial extent (au): = 336.0563 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= -22.6632 YY= -22.7997 ZZ= -27.9374 XY= -0.0782 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8036 YY= 1.6670 ZZ= -3.4706 XY= -0.0782 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= -103.8666 YYYY= -305.1350 ZZZZ= -29.0097 XXXY= -46.5967 XXXZ= 0.0000 YYYX= -46.9542 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.3230 XXZZ= -25.2488 YYZZ= -64.5509 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.6191 N-N= 1.035384679978D+02 E-N=-5.675078591899D+02 KE= 1.544029578979D+02 Symmetry AG KE= 7.667264654820D+01 Symmetry BG KE= 2.232104762740D+00 Symmetry AU KE= 1.976370911162D+00 Symmetry BU KE= 7.352183567584D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.192495 15.876085 2 (BU)--O -10.192149 15.883489 3 (AG)--O -10.183828 15.879753 4 (BU)--O -10.183828 15.880082 5 (AG)--O -0.801400 1.528366 6 (BU)--O -0.729605 1.570446 7 (AG)--O -0.603146 1.427466 8 (BU)--O -0.550367 1.143817 9 (BU)--O -0.463999 1.175929 10 (AG)--O -0.459078 1.057085 11 (AG)--O -0.391440 1.405762 12 (BU)--O -0.384904 1.107154 13 (AG)--O -0.344340 1.161806 14 (AU)--O -0.319789 0.988185 15 (BG)--O -0.229005 1.116052 16 (AU)--V -0.022565 1.272414 17 (BG)--V 0.085435 1.372453 18 (BU)--V 0.115537 0.894455 19 (AG)--V 0.125676 0.934677 20 (BU)--V 0.130768 0.997382 21 (AG)--V 0.174970 1.097056 22 (BU)--V 0.192463 1.262719 23 (AG)--V 0.211838 1.046042 24 (BU)--V 0.325220 1.545729 25 (AG)--V 0.336774 1.013283 26 (BU)--V 0.397293 1.444711 27 (BU)--V 0.471910 1.891408 28 (AG)--V 0.516615 1.513467 29 (AU)--V 0.530266 1.980988 30 (BG)--V 0.577913 2.123803 31 (AG)--V 0.607901 1.600354 32 (BU)--V 0.626894 1.922054 33 (BG)--V 0.662591 2.185136 34 (BU)--V 0.671178 2.156630 35 (AU)--V 0.671374 2.224035 36 (AG)--V 0.693072 2.526095 37 (AG)--V 0.843765 2.776630 38 (BU)--V 0.857814 2.705038 39 (AG)--V 0.863919 2.606813 40 (BU)--V 0.888399 2.788413 41 (AG)--V 0.938697 2.756171 42 (BU)--V 0.945175 2.719480 43 (BU)--V 0.962417 2.406066 44 (AG)--V 1.065962 2.341143 45 (AG)--V 1.118275 2.182758 46 (BU)--V 1.130127 2.085054 47 (AG)--V 1.319943 2.418846 48 (AU)--V 1.345650 2.501178 49 (BU)--V 1.353979 2.488593 50 (BG)--V 1.429131 2.610525 51 (AU)--V 1.541279 2.696440 52 (BG)--V 1.658334 2.779598 53 (AU)--V 1.766890 2.923864 54 (AG)--V 1.823482 3.100466 55 (AG)--V 1.875933 3.252100 56 (BU)--V 1.946384 3.292636 57 (BU)--V 2.051836 3.425875 58 (BG)--V 2.099713 3.276904 59 (BU)--V 2.115057 3.500264 60 (AG)--V 2.160187 3.521850 61 (AG)--V 2.315441 3.752973 62 (BU)--V 2.398151 3.916744 63 (AU)--V 2.404815 3.653749 64 (BG)--V 2.479607 3.730637 65 (AG)--V 2.598622 4.249891 66 (BU)--V 2.735987 4.732506 67 (BU)--V 2.926152 4.627286 68 (AG)--V 2.982654 4.834718 69 (AG)--V 4.086370 10.139099 70 (BU)--V 4.126285 10.096837 71 (AG)--V 4.212977 10.034354 72 (BU)--V 4.443865 10.072202 Total kinetic energy from orbitals= 1.544029578979D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/53945/Gau-14254.EIn" output file "/scratch/webmo-13362/53945/Gau-14254.EOu" message file "/scratch/webmo-13362/53945/Gau-14254.EMs" fchk file "/scratch/webmo-13362/53945/Gau-14254.EFC" mat. el file "/scratch/webmo-13362/53945/Gau-14254.EUF" Writing Wrt12E file "/scratch/webmo-13362/53945/Gau-14254.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 2628 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: C4H6 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18383 2 C 1 s Val( 2s) 1.05921 -0.13785 3 C 1 s Ryd( 3s) 0.00049 1.33226 4 C 1 s Ryd( 4s) 0.00002 3.75171 5 C 1 px Val( 2p) 1.21163 -0.04700 6 C 1 px Ryd( 3p) 0.00355 0.95388 7 C 1 py Val( 2p) 1.12377 -0.00750 8 C 1 py Ryd( 3p) 0.00224 0.54869 9 C 1 pz Val( 2p) 1.00487 -0.10858 10 C 1 pz Ryd( 3p) 0.00185 0.58165 11 C 1 dxy Ryd( 3d) 0.00128 2.27045 12 C 1 dxz Ryd( 3d) 0.00000 1.68770 13 C 1 dyz Ryd( 3d) 0.00069 1.91724 14 C 1 dx2y2 Ryd( 3d) 0.00096 2.27714 15 C 1 dz2 Ryd( 3d) 0.00097 2.11634 16 C 2 s Cor( 1s) 2.00000 -10.19228 17 C 2 s Val( 2s) 0.98069 -0.10104 18 C 2 s Ryd( 3s) 0.00110 1.04813 19 C 2 s Ryd( 4s) 0.00005 4.14282 20 C 2 px Val( 2p) 1.14474 -0.03302 21 C 2 px Ryd( 3p) 0.00394 0.97211 22 C 2 py Val( 2p) 1.12211 -0.01112 23 C 2 py Ryd( 3p) 0.00492 0.80237 24 C 2 pz Val( 2p) 0.99077 -0.09841 25 C 2 pz Ryd( 3p) 0.00075 0.61847 26 C 2 dxy Ryd( 3d) 0.00107 2.35401 27 C 2 dxz Ryd( 3d) 0.00019 1.80705 28 C 2 dyz Ryd( 3d) 0.00087 1.93569 29 C 2 dx2y2 Ryd( 3d) 0.00085 2.38489 30 C 2 dz2 Ryd( 3d) 0.00077 2.20158 31 C 3 s Cor( 1s) 2.00000 -10.19228 32 C 3 s Val( 2s) 0.98069 -0.10104 33 C 3 s Ryd( 3s) 0.00110 1.04813 34 C 3 s Ryd( 4s) 0.00005 4.14282 35 C 3 px Val( 2p) 1.14474 -0.03302 36 C 3 px Ryd( 3p) 0.00394 0.97211 37 C 3 py Val( 2p) 1.12211 -0.01112 38 C 3 py Ryd( 3p) 0.00492 0.80237 39 C 3 pz Val( 2p) 0.99077 -0.09841 40 C 3 pz Ryd( 3p) 0.00075 0.61847 41 C 3 dxy Ryd( 3d) 0.00107 2.35401 42 C 3 dxz Ryd( 3d) 0.00019 1.80705 43 C 3 dyz Ryd( 3d) 0.00087 1.93569 44 C 3 dx2y2 Ryd( 3d) 0.00085 2.38489 45 C 3 dz2 Ryd( 3d) 0.00077 2.20158 46 C 4 s Cor( 1s) 2.00000 -10.18383 47 C 4 s Val( 2s) 1.05921 -0.13785 48 C 4 s Ryd( 3s) 0.00049 1.33226 49 C 4 s Ryd( 4s) 0.00002 3.75171 50 C 4 px Val( 2p) 1.21163 -0.04700 51 C 4 px Ryd( 3p) 0.00355 0.95388 52 C 4 py Val( 2p) 1.12377 -0.00750 53 C 4 py Ryd( 3p) 0.00224 0.54869 54 C 4 pz Val( 2p) 1.00487 -0.10858 55 C 4 pz Ryd( 3p) 0.00185 0.58165 56 C 4 dxy Ryd( 3d) 0.00128 2.27045 57 C 4 dxz Ryd( 3d) 0.00000 1.68770 58 C 4 dyz Ryd( 3d) 0.00069 1.91724 59 C 4 dx2y2 Ryd( 3d) 0.00096 2.27714 60 C 4 dz2 Ryd( 3d) 0.00097 2.11634 61 H 5 s Val( 1s) 0.77727 0.10056 62 H 5 s Ryd( 2s) 0.00058 0.61860 63 H 6 s Val( 1s) 0.78643 0.09353 64 H 6 s Ryd( 2s) 0.00089 0.63302 65 H 7 s Val( 1s) 0.76924 0.09987 66 H 7 s Ryd( 2s) 0.00122 0.61436 67 H 8 s Val( 1s) 0.76924 0.09987 68 H 8 s Ryd( 2s) 0.00122 0.61436 69 H 9 s Val( 1s) 0.78643 0.09353 70 H 9 s Ryd( 2s) 0.00089 0.63302 71 H 10 s Val( 1s) 0.77727 0.10056 72 H 10 s Ryd( 2s) 0.00058 0.61860 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.41153 2.00000 4.39948 0.01205 6.41153 C 2 -0.25283 2.00000 4.23831 0.01452 6.25283 C 3 -0.25283 2.00000 4.23831 0.01452 6.25283 C 4 -0.41153 2.00000 4.39948 0.01205 6.41153 H 5 0.22214 0.00000 0.77727 0.00058 0.77786 H 6 0.21268 0.00000 0.78643 0.00089 0.78732 H 7 0.22954 0.00000 0.76924 0.00122 0.77046 H 8 0.22954 0.00000 0.76924 0.00122 0.77046 H 9 0.21268 0.00000 0.78643 0.00089 0.78732 H 10 0.22214 0.00000 0.77727 0.00058 0.77786 ==================================================================== * Total * 0.00000 7.99999 21.94150 0.05851 30.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9999% of 8) Valence 21.94150 ( 99.7341% of 22) Natural Minimal Basis 29.94149 ( 99.8050% of 30) Natural Rydberg Basis 0.05851 ( 0.1950% of 30) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 3.34)3p( 0.01) C 2 [core]2s( 0.98)2p( 3.26)3p( 0.01) C 3 [core]2s( 0.98)2p( 3.26)3p( 0.01) C 4 [core]2s( 1.06)2p( 3.34)3p( 0.01) H 5 1s( 0.78) H 6 1s( 0.79) H 7 1s( 0.77) H 8 1s( 0.77) H 9 1s( 0.79) H 10 1s( 0.78) 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 29.72207 0.27793 4 11 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 21.72208 ( 98.737% of 22) ================== ============================= Total Lewis 29.72207 ( 99.074% of 30) ----------------------------------------------------- Valence non-Lewis 0.24521 ( 0.817% of 30) Rydberg non-Lewis 0.03272 ( 0.109% of 30) ================== ============================= Total non-Lewis 0.27793 ( 0.926% of 30) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99003) BD ( 1) C 1- C 2 ( 48.72%) 0.6980* C 1 s( 39.92%)p 1.50( 59.99%)d 0.00( 0.08%) 0.0000 0.6316 -0.0171 0.0000 0.0004 0.0086 -0.7738 -0.0322 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0233 -0.0170 ( 51.28%) 0.7161* C 2 s( 38.53%)p 1.59( 61.40%)d 0.00( 0.06%) 0.0000 0.6204 -0.0204 0.0006 0.0003 0.0200 0.7828 0.0298 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0204 -0.0151 6. (1.92656) BD ( 2) C 1- C 2 ( 50.41%) 0.7100* C 1 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 0.9991 -0.0335 0.0000 -0.0004 -0.0266 0.0000 0.0000 ( 49.59%) 0.7042* 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 -0.0259 0.0000 -0.0052 0.0252 0.0000 0.0000 7. (1.98718) BD ( 1) C 1- H 9 ( 60.72%) 0.7793* C 1 s( 29.79%)p 2.35( 70.12%)d 0.00( 0.09%) 0.0000 0.5457 0.0090 0.0007 -0.7096 0.0062 0.4440 0.0216 0.0000 0.0000 -0.0211 0.0000 0.0000 0.0126 -0.0176 ( 39.28%) 0.6267* H 9 s(100.00%) 1.0000 0.0020 8. (1.98763) BD ( 1) C 1- H 10 ( 61.08%) 0.7815* C 1 s( 30.24%)p 2.30( 69.67%)d 0.00( 0.09%) 0.0000 0.5499 0.0059 -0.0006 0.7039 -0.0067 0.4483 0.0153 0.0000 0.0000 0.0212 0.0000 0.0000 0.0123 -0.0173 ( 38.92%) 0.6238* H 10 s(100.00%) 1.0000 0.0009 9. (1.98115) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 33.55%)p 1.98( 66.39%)d 0.00( 0.06%) 0.0000 0.5792 -0.0014 -0.0017 -0.6735 -0.0018 -0.4585 -0.0102 0.0000 0.0000 0.0171 0.0000 0.0000 0.0083 -0.0155 ( 50.00%) 0.7071* C 3 s( 33.55%)p 1.98( 66.39%)d 0.00( 0.06%) 0.0000 0.5792 -0.0014 -0.0017 0.6735 0.0018 0.4585 0.0102 0.0000 0.0000 0.0171 0.0000 0.0000 0.0083 -0.0155 10. (1.97906) BD ( 1) C 2- H 8 ( 61.68%) 0.7854* C 2 s( 27.89%)p 2.58( 72.03%)d 0.00( 0.08%) 0.0000 0.5277 0.0200 0.0009 0.7384 -0.0077 -0.4183 0.0111 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0117 -0.0172 ( 38.32%) 0.6190* H 8 s(100.00%) 1.0000 0.0021 11. (1.99003) BD ( 1) C 3- C 4 ( 51.28%) 0.7161* C 3 s( 38.53%)p 1.59( 61.40%)d 0.00( 0.06%) 0.0000 0.6204 -0.0204 0.0006 -0.0003 -0.0200 -0.7828 -0.0298 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0204 -0.0151 ( 48.72%) 0.6980* C 4 s( 39.92%)p 1.50( 59.99%)d 0.00( 0.08%) 0.0000 0.6316 -0.0171 0.0000 -0.0004 -0.0086 0.7738 0.0322 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0233 -0.0170 12. (1.92656) BD ( 2) C 3- C 4 ( 49.59%) 0.7042* 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 -0.0259 0.0000 0.0052 -0.0252 0.0000 0.0000 ( 50.41%) 0.7100* C 4 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 0.9991 -0.0335 0.0000 0.0004 0.0266 0.0000 0.0000 13. (1.97906) BD ( 1) C 3- H 7 ( 61.68%) 0.7854* C 3 s( 27.89%)p 2.58( 72.03%)d 0.00( 0.08%) 0.0000 0.5277 0.0200 0.0009 -0.7384 0.0077 0.4183 -0.0111 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0117 -0.0172 ( 38.32%) 0.6190* H 7 s(100.00%) 1.0000 0.0021 14. (1.98763) BD ( 1) C 4- H 5 ( 61.08%) 0.7815* C 4 s( 30.24%)p 2.30( 69.67%)d 0.00( 0.09%) 0.0000 0.5499 0.0059 -0.0006 -0.7039 0.0067 -0.4483 -0.0153 0.0000 0.0000 0.0212 0.0000 0.0000 0.0123 -0.0173 ( 38.92%) 0.6238* H 5 s(100.00%) 1.0000 0.0009 15. (1.98718) BD ( 1) C 4- H 6 ( 60.72%) 0.7793* C 4 s( 29.79%)p 2.35( 70.12%)d 0.00( 0.09%) 0.0000 0.5457 0.0090 0.0007 0.7096 -0.0062 -0.4440 -0.0216 0.0000 0.0000 -0.0211 0.0000 0.0000 0.0126 -0.0176 ( 39.28%) 0.6267* H 6 s(100.00%) 1.0000 0.0020 ---------------- non-Lewis ---------------------------------------------------- 16. (0.00646) BD*( 1) C 1- C 2 ( 51.28%) 0.7161* C 1 s( 39.92%)p 1.50( 59.99%)d 0.00( 0.08%) 0.0000 0.6316 -0.0171 0.0000 0.0004 0.0086 -0.7738 -0.0322 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0233 -0.0170 ( 48.72%) -0.6980* C 2 s( 38.53%)p 1.59( 61.40%)d 0.00( 0.06%) 0.0000 0.6204 -0.0204 0.0006 0.0003 0.0200 0.7828 0.0298 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0204 -0.0151 17. (0.07213) BD*( 2) C 1- C 2 ( 49.59%) 0.7042* C 1 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 -0.9991 0.0335 0.0000 0.0004 0.0266 0.0000 0.0000 ( 50.41%) -0.7100* 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 0.0259 0.0000 0.0052 -0.0252 0.0000 0.0000 18. (0.00979) BD*( 1) C 1- H 9 ( 39.28%) 0.6267* C 1 s( 29.79%)p 2.35( 70.12%)d 0.00( 0.09%) 0.0000 -0.5457 -0.0090 -0.0007 0.7096 -0.0062 -0.4440 -0.0216 0.0000 0.0000 0.0211 0.0000 0.0000 -0.0126 0.0176 ( 60.72%) -0.7793* H 9 s(100.00%) -1.0000 -0.0020 19. (0.00609) BD*( 1) C 1- H 10 ( 38.92%) 0.6238* C 1 s( 30.24%)p 2.30( 69.67%)d 0.00( 0.09%) 0.0000 -0.5499 -0.0059 0.0006 -0.7039 0.0067 -0.4483 -0.0153 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0123 0.0173 ( 61.08%) -0.7815* H 10 s(100.00%) -1.0000 -0.0009 20. (0.02101) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 33.55%)p 1.98( 66.39%)d 0.00( 0.06%) 0.0000 0.5792 -0.0014 -0.0017 -0.6735 -0.0018 -0.4585 -0.0102 0.0000 0.0000 0.0171 0.0000 0.0000 0.0083 -0.0155 ( 50.00%) -0.7071* C 3 s( 33.55%)p 1.98( 66.39%)d 0.00( 0.06%) 0.0000 0.5792 -0.0014 -0.0017 0.6735 0.0018 0.4585 0.0102 0.0000 0.0000 0.0171 0.0000 0.0000 0.0083 -0.0155 21. (0.01762) BD*( 1) C 2- H 8 ( 38.32%) 0.6190* C 2 s( 27.89%)p 2.58( 72.03%)d 0.00( 0.08%) 0.0000 -0.5277 -0.0200 -0.0009 -0.7384 0.0077 0.4183 -0.0111 0.0000 0.0000 0.0198 0.0000 0.0000 -0.0117 0.0172 ( 61.68%) -0.7854* H 8 s(100.00%) -1.0000 -0.0021 22. (0.00646) BD*( 1) C 3- C 4 ( 48.72%) 0.6980* C 3 s( 38.53%)p 1.59( 61.40%)d 0.00( 0.06%) 0.0000 -0.6204 0.0204 -0.0006 0.0003 0.0200 0.7828 0.0298 0.0000 0.0000 0.0018 0.0000 0.0000 0.0204 0.0151 ( 51.28%) -0.7161* C 4 s( 39.92%)p 1.50( 59.99%)d 0.00( 0.08%) 0.0000 -0.6316 0.0171 0.0000 0.0004 0.0086 -0.7738 -0.0322 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0233 0.0170 23. (0.07213) BD*( 2) C 3- C 4 ( 50.41%) 0.7100* 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 -0.0259 0.0000 0.0052 -0.0252 0.0000 0.0000 ( 49.59%) -0.7042* C 4 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 0.9991 -0.0335 0.0000 0.0004 0.0266 0.0000 0.0000 24. (0.01762) BD*( 1) C 3- H 7 ( 38.32%) 0.6190* C 3 s( 27.89%)p 2.58( 72.03%)d 0.00( 0.08%) 0.0000 -0.5277 -0.0200 -0.0009 0.7384 -0.0077 -0.4183 0.0111 0.0000 0.0000 0.0198 0.0000 0.0000 -0.0117 0.0172 ( 61.68%) -0.7854* H 7 s(100.00%) -1.0000 -0.0021 25. (0.00609) BD*( 1) C 4- H 5 ( 38.92%) 0.6238* C 4 s( 30.24%)p 2.30( 69.67%)d 0.00( 0.09%) 0.0000 -0.5499 -0.0059 0.0006 0.7039 -0.0067 0.4483 0.0153 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0123 0.0173 ( 61.08%) -0.7815* H 5 s(100.00%) -1.0000 -0.0009 26. (0.00979) BD*( 1) C 4- H 6 ( 39.28%) 0.6267* C 4 s( 29.79%)p 2.35( 70.12%)d 0.00( 0.09%) 0.0000 -0.5457 -0.0090 -0.0007 -0.7096 0.0062 0.4440 0.0216 0.0000 0.0000 0.0211 0.0000 0.0000 -0.0126 0.0176 ( 60.72%) -0.7793* H 6 s(100.00%) -1.0000 -0.0020 27. (0.00372) RY ( 1) C 1 s( 0.15%)p99.99( 93.12%)d45.16( 6.73%) 0.0000 -0.0046 0.0353 0.0149 0.0170 0.9626 0.0030 0.0653 0.0000 0.0000 -0.2592 0.0000 0.0000 0.0061 0.0046 28. (0.00049) RY ( 2) C 1 s( 11.45%)p 7.32( 83.81%)d 0.41( 4.74%) 0.0000 0.0027 0.3261 -0.0904 0.0083 -0.1133 -0.0495 0.9071 0.0000 0.0000 -0.1489 0.0000 0.0000 0.1562 0.0281 29. (0.00048) RY ( 3) C 1 s( 0.00%)p 1.00( 94.56%)d 0.06( 5.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.9721 0.0000 -0.0978 -0.2117 0.0000 0.0000 30. (0.00003) RY ( 4) C 1 s( 60.76%)p 0.00( 0.02%)d 0.65( 39.22%) 31. (0.00001) RY ( 5) C 1 s( 74.63%)p 0.20( 14.77%)d 0.14( 10.61%) 32. (0.00000) RY ( 6) C 1 s( 1.64%)p 4.12( 6.74%)d56.00( 91.62%) 33. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 1.00%)d98.95( 99.00%) 34. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 4.51%)d21.19( 95.49%) 35. (0.00000) RY ( 9) C 1 s( 22.16%)p 0.02( 0.34%)d 3.50( 77.50%) 36. (0.00000) RY (10) C 1 s( 29.28%)p 0.05( 1.40%)d 2.37( 69.32%) 37. (0.00517) RY ( 1) C 2 s( 1.22%)p76.47( 93.01%)d 4.75( 5.78%) 0.0000 -0.0077 0.1071 -0.0253 -0.0208 -0.6713 0.0027 0.6921 0.0000 0.0000 -0.2017 0.0000 0.0000 0.1307 -0.0031 38. (0.00265) RY ( 2) C 2 s( 0.73%)p99.99( 94.67%)d 6.26( 4.60%) 0.0000 0.0177 0.0750 0.0375 0.0013 -0.6688 0.0297 -0.7060 0.0000 0.0000 -0.2041 0.0000 0.0000 -0.0655 -0.0015 39. (0.00083) RY ( 3) C 2 s( 0.00%)p 1.00( 29.56%)d 2.38( 70.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0304 -0.5428 0.0000 0.4087 0.7331 0.0000 0.0000 40. (0.00021) RY ( 4) C 2 s( 60.12%)p 0.03( 1.61%)d 0.64( 38.26%) 0.0000 0.0061 0.7656 0.1227 -0.0073 0.0784 0.0333 -0.0939 0.0000 0.0000 0.1883 0.0000 0.0000 0.5870 0.0509 41. (0.00007) RY ( 5) C 2 s( 58.29%)p 0.04( 2.46%)d 0.67( 39.25%) 42. (0.00002) RY ( 6) C 2 s( 30.20%)p 0.23( 6.82%)d 2.09( 62.98%) 43. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 36.13%)d 1.77( 63.87%) 44. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 34.38%)d 1.91( 65.62%) 45. (0.00000) RY ( 9) C 2 s( 46.61%)p 0.03( 1.57%)d 1.11( 51.82%) 46. (0.00000) RY (10) C 2 s( 2.85%)p 0.01( 0.04%)d34.02( 97.11%) 47. (0.00517) RY ( 1) C 3 s( 1.22%)p76.47( 93.01%)d 4.75( 5.78%) 0.0000 -0.0077 0.1071 -0.0253 0.0208 0.6713 -0.0027 -0.6921 0.0000 0.0000 -0.2017 0.0000 0.0000 0.1307 -0.0031 48. (0.00265) RY ( 2) C 3 s( 0.73%)p99.99( 94.67%)d 6.26( 4.60%) 0.0000 0.0177 0.0750 0.0375 -0.0013 0.6688 -0.0297 0.7060 0.0000 0.0000 -0.2041 0.0000 0.0000 -0.0655 -0.0015 49. (0.00083) RY ( 3) C 3 s( 0.00%)p 1.00( 29.56%)d 2.38( 70.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0304 0.5428 0.0000 0.4087 0.7331 0.0000 0.0000 50. (0.00021) RY ( 4) C 3 s( 60.12%)p 0.03( 1.61%)d 0.64( 38.26%) 0.0000 0.0061 0.7656 0.1227 0.0073 -0.0784 -0.0333 0.0939 0.0000 0.0000 0.1883 0.0000 0.0000 0.5870 0.0509 51. (0.00007) RY ( 5) C 3 s( 58.29%)p 0.04( 2.46%)d 0.67( 39.25%) 52. (0.00002) RY ( 6) C 3 s( 30.20%)p 0.23( 6.82%)d 2.09( 62.98%) 53. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 36.13%)d 1.77( 63.87%) 54. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 34.38%)d 1.91( 65.62%) 55. (0.00000) RY ( 9) C 3 s( 46.61%)p 0.03( 1.57%)d 1.11( 51.82%) 56. (0.00000) RY (10) C 3 s( 2.85%)p 0.01( 0.04%)d34.02( 97.11%) 57. (0.00372) RY ( 1) C 4 s( 0.15%)p99.99( 93.12%)d45.16( 6.73%) 0.0000 -0.0046 0.0353 0.0149 -0.0170 -0.9626 -0.0030 -0.0653 0.0000 0.0000 -0.2592 0.0000 0.0000 0.0061 0.0046 58. (0.00049) RY ( 2) C 4 s( 11.45%)p 7.32( 83.81%)d 0.41( 4.74%) 0.0000 0.0027 0.3261 -0.0904 -0.0083 0.1133 0.0495 -0.9071 0.0000 0.0000 -0.1489 0.0000 0.0000 0.1562 0.0281 59. (0.00048) RY ( 3) C 4 s( 0.00%)p 1.00( 94.56%)d 0.06( 5.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.9721 0.0000 0.0978 0.2117 0.0000 0.0000 60. (0.00003) RY ( 4) C 4 s( 60.76%)p 0.00( 0.02%)d 0.65( 39.22%) 61. (0.00001) RY ( 5) C 4 s( 74.63%)p 0.20( 14.77%)d 0.14( 10.61%) 62. (0.00000) RY ( 6) C 4 s( 1.64%)p 4.12( 6.74%)d56.00( 91.62%) 63. (0.00000) RY ( 7) C 4 s( 0.00%)p 1.00( 1.00%)d98.95( 99.00%) 64. (0.00000) RY ( 8) C 4 s( 0.00%)p 1.00( 4.51%)d21.19( 95.49%) 65. (0.00000) RY ( 9) C 4 s( 22.16%)p 0.02( 0.34%)d 3.50( 77.50%) 66. (0.00000) RY (10) C 4 s( 29.28%)p 0.05( 1.40%)d 2.37( 69.32%) 67. (0.00058) RY ( 1) H 5 s(100.00%) -0.0009 1.0000 68. (0.00089) RY ( 1) H 6 s(100.00%) -0.0020 1.0000 69. (0.00122) RY ( 1) H 7 s(100.00%) -0.0021 1.0000 70. (0.00122) RY ( 1) H 8 s(100.00%) -0.0021 1.0000 71. (0.00089) RY ( 1) H 9 s(100.00%) -0.0020 1.0000 72. (0.00058) RY ( 1) H 10 s(100.00%) -0.0009 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 =============================================================================== 6. BD ( 2) C 1- C 2 90.0 270.0 0.9 269.0 89.1 1.0 93.8 89.0 9. BD ( 1) C 2- C 3 90.0 214.3 90.0 212.9 1.4 90.0 32.9 1.4 12. BD ( 2) C 3- C 4 90.0 270.0 1.0 273.8 89.0 0.9 89.0 89.1 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 18. BD*( 1) C 1- H 9 0.80 1.08 0.026 5. BD ( 1) C 1- C 2 19. BD*( 1) C 1- H 10 0.93 1.09 0.028 5. BD ( 1) C 1- C 2 20. BD*( 1) C 2- C 3 1.79 1.11 0.040 5. BD ( 1) C 1- C 2 21. BD*( 1) C 2- H 8 1.46 1.08 0.035 5. BD ( 1) C 1- C 2 22. BD*( 1) C 3- C 4 1.28 1.27 0.036 5. BD ( 1) C 1- C 2 47. RY ( 1) C 3 2.19 1.76 0.055 5. BD ( 1) C 1- C 2 70. RY ( 1) H 8 0.67 1.22 0.025 6. BD ( 2) C 1- C 2 23. BD*( 2) C 3- C 4 14.90 0.31 0.061 6. BD ( 2) C 1- C 2 49. RY ( 3) C 3 0.86 1.82 0.035 7. BD ( 1) C 1- H 9 16. BD*( 1) C 1- C 2 0.55 1.15 0.022 7. BD ( 1) C 1- H 9 21. BD*( 1) C 2- H 8 4.18 0.95 0.056 7. BD ( 1) C 1- H 9 38. RY ( 2) C 2 1.68 1.31 0.042 8. BD ( 1) C 1- H 10 16. BD*( 1) C 1- C 2 0.66 1.15 0.025 8. BD ( 1) C 1- H 10 20. BD*( 1) C 2- C 3 4.71 0.99 0.061 8. BD ( 1) C 1- H 10 37. RY ( 1) C 2 1.13 1.63 0.038 9. BD ( 1) C 2- C 3 16. BD*( 1) C 1- C 2 1.71 1.22 0.041 9. BD ( 1) C 2- C 3 19. BD*( 1) C 1- H 10 1.86 1.04 0.039 9. BD ( 1) C 2- C 3 22. BD*( 1) C 3- C 4 1.71 1.22 0.041 9. BD ( 1) C 2- C 3 25. BD*( 1) C 4- H 5 1.86 1.04 0.039 9. BD ( 1) C 2- C 3 27. RY ( 1) C 1 1.89 1.67 0.050 9. BD ( 1) C 2- C 3 57. RY ( 1) C 4 1.89 1.67 0.050 10. BD ( 1) C 2- H 8 16. BD*( 1) C 1- C 2 0.78 1.14 0.027 10. BD ( 1) C 2- H 8 18. BD*( 1) C 1- H 9 3.64 0.95 0.052 10. BD ( 1) C 2- H 8 24. BD*( 1) C 3- H 7 2.66 0.94 0.045 10. BD ( 1) C 2- H 8 27. RY ( 1) C 1 0.90 1.59 0.034 10. BD ( 1) C 2- H 8 47. RY ( 1) C 3 0.65 1.63 0.029 11. BD ( 1) C 3- C 4 16. BD*( 1) C 1- C 2 1.28 1.27 0.036 11. BD ( 1) C 3- C 4 20. BD*( 1) C 2- C 3 1.79 1.11 0.040 11. BD ( 1) C 3- C 4 24. BD*( 1) C 3- H 7 1.46 1.08 0.035 11. BD ( 1) C 3- C 4 25. BD*( 1) C 4- H 5 0.93 1.09 0.028 11. BD ( 1) C 3- C 4 26. BD*( 1) C 4- H 6 0.80 1.08 0.026 11. BD ( 1) C 3- C 4 37. RY ( 1) C 2 2.19 1.76 0.055 11. BD ( 1) C 3- C 4 69. RY ( 1) H 7 0.67 1.22 0.025 12. BD ( 2) C 3- C 4 17. BD*( 2) C 1- C 2 14.90 0.31 0.061 12. BD ( 2) C 3- C 4 39. RY ( 3) C 2 0.86 1.82 0.035 13. BD ( 1) C 3- H 7 21. BD*( 1) C 2- H 8 2.66 0.94 0.045 13. BD ( 1) C 3- H 7 22. BD*( 1) C 3- C 4 0.78 1.14 0.027 13. BD ( 1) C 3- H 7 26. BD*( 1) C 4- H 6 3.64 0.95 0.052 13. BD ( 1) C 3- H 7 37. RY ( 1) C 2 0.65 1.63 0.029 13. BD ( 1) C 3- H 7 57. RY ( 1) C 4 0.90 1.59 0.034 14. BD ( 1) C 4- H 5 20. BD*( 1) C 2- C 3 4.71 0.99 0.061 14. BD ( 1) C 4- H 5 22. BD*( 1) C 3- C 4 0.66 1.15 0.025 14. BD ( 1) C 4- H 5 47. RY ( 1) C 3 1.13 1.63 0.038 15. BD ( 1) C 4- H 6 22. BD*( 1) C 3- C 4 0.55 1.15 0.022 15. BD ( 1) C 4- H 6 24. BD*( 1) C 3- H 7 4.18 0.95 0.056 15. BD ( 1) C 4- H 6 48. RY ( 2) C 3 1.68 1.31 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18383 2. CR ( 1) C 2 2.00000 -10.19228 3. CR ( 1) C 3 2.00000 -10.19228 4. CR ( 1) C 4 2.00000 -10.18383 5. BD ( 1) C 1- C 2 1.99003 -0.61003 47(v),20(g),21(g),22(v) 19(g),18(g),70(v) 6. BD ( 2) C 1- C 2 1.92656 -0.26193 23(v),49(v) 7. BD ( 1) C 1- H 9 1.98718 -0.48194 21(v),38(v),16(g) 8. BD ( 1) C 1- H 10 1.98763 -0.48254 20(v),37(v),16(g) 9. BD ( 1) C 2- C 3 1.98115 -0.55729 27(v),57(v),19(v),25(v) 16(g),22(g) 10. BD ( 1) C 2- H 8 1.97906 -0.47761 18(v),24(v),27(v),16(g) 47(v) 11. BD ( 1) C 3- C 4 1.99003 -0.61003 37(v),20(g),24(g),16(v) 25(g),26(g),69(v) 12. BD ( 2) C 3- C 4 1.92656 -0.26193 17(v),39(v) 13. BD ( 1) C 3- H 7 1.97906 -0.47761 26(v),21(v),57(v),22(g) 37(v) 14. BD ( 1) C 4- H 5 1.98763 -0.48254 20(v),47(v),22(g) 15. BD ( 1) C 4- H 6 1.98718 -0.48194 24(v),48(v),22(g) ------ non-Lewis ---------------------------------- 16. BD*( 1) C 1- C 2 0.00646 0.66373 17. BD*( 2) C 1- C 2 0.07213 0.05063 18. BD*( 1) C 1- H 9 0.00979 0.47123 19. BD*( 1) C 1- H 10 0.00609 0.47904 20. BD*( 1) C 2- C 3 0.02101 0.50432 21. BD*( 1) C 2- H 8 0.01762 0.46618 22. BD*( 1) C 3- C 4 0.00646 0.66373 23. BD*( 2) C 3- C 4 0.07213 0.05063 24. BD*( 1) C 3- H 7 0.01762 0.46618 25. BD*( 1) C 4- H 5 0.00609 0.47904 26. BD*( 1) C 4- H 6 0.00979 0.47123 27. RY ( 1) C 1 0.00372 1.10782 28. RY ( 2) C 1 0.00049 0.77667 29. RY ( 3) C 1 0.00048 0.64017 30. RY ( 4) C 1 0.00003 1.90943 31. RY ( 5) C 1 0.00001 2.09349 32. RY ( 6) C 1 0.00000 2.09268 33. RY ( 7) C 1 0.00000 1.67659 34. RY ( 8) C 1 0.00000 1.87250 35. RY ( 9) C 1 0.00000 2.75959 36. RY (10) C 1 0.00000 2.48635 37. RY ( 1) C 2 0.00517 1.14869 38. RY ( 2) C 2 0.00265 0.83148 39. RY ( 3) C 2 0.00083 1.55913 40. RY ( 4) C 2 0.00021 1.66416 41. RY ( 5) C 2 0.00007 2.94314 42. RY ( 6) C 2 0.00002 1.96432 43. RY ( 7) C 2 0.00000 1.42023 44. RY ( 8) C 2 0.00000 1.38350 45. RY ( 9) C 2 0.00000 3.02264 46. RY (10) C 2 0.00000 2.31348 47. RY ( 1) C 3 0.00517 1.14869 48. RY ( 2) C 3 0.00265 0.83148 49. RY ( 3) C 3 0.00083 1.55913 50. RY ( 4) C 3 0.00021 1.66416 51. RY ( 5) C 3 0.00007 2.94314 52. RY ( 6) C 3 0.00002 1.96432 53. RY ( 7) C 3 0.00000 1.42023 54. RY ( 8) C 3 0.00000 1.38350 55. RY ( 9) C 3 0.00000 3.02264 56. RY (10) C 3 0.00000 2.31348 57. RY ( 1) C 4 0.00372 1.10782 58. RY ( 2) C 4 0.00049 0.77667 59. RY ( 3) C 4 0.00048 0.64017 60. RY ( 4) C 4 0.00003 1.90943 61. RY ( 5) C 4 0.00001 2.09349 62. RY ( 6) C 4 0.00000 2.09268 63. RY ( 7) C 4 0.00000 1.67659 64. RY ( 8) C 4 0.00000 1.87250 65. RY ( 9) C 4 0.00000 2.75959 66. RY (10) C 4 0.00000 2.48635 67. RY ( 1) H 5 0.00058 0.61812 68. RY ( 1) H 6 0.00089 0.63192 69. RY ( 1) H 7 0.00122 0.61325 70. RY ( 1) H 8 0.00122 0.61325 71. RY ( 1) H 9 0.00089 0.63192 72. RY ( 1) H 10 0.00058 0.61812 ------------------------------- Total Lewis 29.72207 ( 99.0736%) Valence non-Lewis 0.24521 ( 0.8174%) Rydberg non-Lewis 0.03272 ( 0.1091%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND D 1 2 S 1 9 S 1 10 S 2 3 S 2 8 D 3 4 S 3 7 S 4 5 S 4 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1441563 words of 99972236 available 9 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 19 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.27793, f(w)=0.92086 converged after 32 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.27793 0.01855 0.92086 0.95396 0.95396 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 0 0 1 1 2. C 2 0 1 0 0 0 0 1 0 0 3. C 0 1 0 2 0 0 1 0 0 0 4. C 0 0 2 0 1 1 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 7. H 0 0 1 0 0 0 0 0 0 0 8. H 0 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 86.92 2 (2) 4.01 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 3 (2) 4.01 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 4 0.58 C 1- C 2, ( C 1- H 9), ( C 2- H 8), H 9 5 0.58 C 3- C 4, ( C 3- H 7), ( C 4- H 6), H 6 6 0.55 C 1- C 2, ( C 1- H 9), ( C 2- H 8), H 8 7 0.55 C 3- C 4, ( C 3- H 7), ( C 4- H 6), H 7 8 0.55 C 1- C 2, ( C 1- H 10), ( C 2- C 3), C 3 9 0.55 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 10 0.39 C 1- C 2, ( C 1- H 10), ( C 2- C 3), H 10 11 0.39 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 12 0.38 C 2- C 3, ( C 2- H 8), ( C 3- H 7), H 7 13 0.38 C 2- C 3, ( C 2- H 8), ( C 3- H 7), H 8 14-19 0.18 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0405 1.9396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9887 c --- 1.8862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 i --- 0.0534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2121 2. C t 1.9396 0.0065 1.0680 0.0000 0.0000 0.0000 0.0000 0.9807 0.0000 c 1.8862 --- 0.9851 0.0000 0.0000 0.0000 0.0000 0.7516 0.0000 i 0.0534 --- 0.0828 0.0000 0.0000 0.0000 0.0000 0.2291 0.0000 3. C t 0.0000 1.0680 0.0065 1.9396 0.0000 0.0000 0.9807 0.0000 0.0000 c 0.0000 0.9851 --- 1.8862 0.0000 0.0000 0.7516 0.0000 0.0000 i 0.0000 0.0828 --- 0.0534 0.0000 0.0000 0.2291 0.0000 0.0000 4. C t 0.0000 0.0000 1.9396 0.0405 0.9907 0.9887 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.8862 --- 0.7711 0.7766 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0534 --- 0.2196 0.2121 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9907 0.0039 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7711 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2196 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9887 0.0000 0.0058 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7766 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2121 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.9807 0.0000 0.0000 0.0000 0.0097 0.0000 0.0000 c 0.0000 0.0000 0.7516 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.2291 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 0.0000 c 0.0000 0.7516 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2291 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 c 0.7766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 ---- ------ 1. C t 0.9907 c 0.7711 i 0.2196 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. H t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. H t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0039 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9190 3.4339 0.4851 2. C 3.9883 3.6229 0.3654 3. C 3.9883 3.6229 0.3654 4. C 3.9190 3.4339 0.4851 5. H 0.9907 0.7711 0.2196 6. H 0.9887 0.7766 0.2121 7. H 0.9807 0.7516 0.2291 8. H 0.9807 0.7516 0.2291 9. H 0.9887 0.7766 0.2121 10. H 0.9907 0.7711 0.2196 $NRTSTR STR ! Wgt = 86.92% BOND D 1 2 S 1 9 S 1 10 S 2 3 S 2 8 D 3 4 S 3 7 S 4 5 S 4 6 END END $END Maximum scratch memory used by NBO was 1588730 words Maximum scratch memory used by G09NBO was 34806 words Read Unf file /scratch/webmo-13362/53945/Gau-14254.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H6 NAtoms= 10 NBasis= 72 NBsUse= 72 ICharg= 0 Multip= 1 NE= 30 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= 10 LenBuf= 4000 N= 10 0 0 0 0 Recovered energy= -155.992137704 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\C4H6\BESSELMAN\05-Jan-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 4H6\\0,1\C\C,1,1.340746\C,2,1.457558715,1,124.3328252\C,3,1.340746,2,1 24.3328252,1,180.,0\H,4,1.085712457,3,121.8955194,2,180.,0\H,4,1.08790 2545,3,121.4839096,2,0.,0\H,3,1.090539144,2,116.2110607,1,0.,0\H,2,1.0 90539144,1,119.4561141,3,180.,0\H,1,1.087902545,2,121.4839096,3,0.,0\H ,1,1.085712457,2,121.8955194,3,180.,0\\Version=EM64L-G09RevD.01\State= 1-AG\HF=-155.9921377\RMSD=2.576e-09\Dipole=0.,0.,0.\Quadrupole=1.34092 85,-2.5803051,1.2393766,0.,-0.0581204,0.\PG=C02H [SGH(C4H6)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 19.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 5 13:42:57 2017.