Entering Link 1 = C:\G03W\l1.exe PID= 1172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 25-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\Eth_DFT_MOs.chk --------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity pop=(nbo,full) gfprint --------------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66543 0. 0. C -0.66543 0. 0. H 1.23956 0.92367 0.00003 H 1.23956 -0.92367 -0.00001 H -1.23956 -0.92367 -0.00003 H -1.23956 0.92367 0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665430 0.000000 0.000003 2 6 0 -0.665430 0.000000 -0.000003 3 1 0 1.239556 0.923674 0.000025 4 1 0 1.239556 -0.923674 -0.000013 5 1 0 -1.239556 -0.923674 -0.000025 6 1 0 -1.239556 0.923674 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330860 0.000000 3 H 1.087563 2.117108 0.000000 4 H 1.087563 2.117108 1.847348 0.000000 5 H 2.117108 1.087563 3.091713 2.479112 0.000000 6 H 2.117108 1.087563 2.479112 3.091713 1.847348 6 6 H 0.000000 Stoichiometry C2H4 Framework group CI[X(C2H4)] Deg. of freedom 6 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665430 0.000000 0.000003 2 6 0 -0.665430 0.000000 -0.000003 3 1 0 1.239556 0.923674 0.000025 4 1 0 1.239556 -0.923674 -0.000013 5 1 0 -1.239556 -0.923674 -0.000025 6 1 0 -1.239556 0.923674 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9381690 30.0441369 24.9439086 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.257480461295 0.000000000000 0.000005669178 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 Atom C1 Shell 2 SP 3 bf 2 - 5 1.257480461295 0.000000000000 0.000005669178 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 Atom C1 Shell 3 SP 1 bf 6 - 9 1.257480461295 0.000000000000 0.000005669178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.257480461295 0.000000000000 0.000005669178 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.257480461295 0.000000000000 -0.000005669178 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 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.257480461295 0.000000000000 -0.000005669178 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 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.257480461295 0.000000000000 -0.000005669178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.257480461295 0.000000000000 -0.000005669178 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.342421367659 1.745490897024 0.000047243153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 2.342421367659 1.745490897024 0.000047243153 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.342421367659 -1.745490897024 -0.000024566440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 2.342421367659 -1.745490897024 -0.000024566440 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -2.342421367659 -1.745490897024 -0.000047243153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -2.342421367659 -1.745490897024 -0.000047243153 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -2.342421367659 1.745490897024 0.000024566440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -2.342421367659 1.745490897024 0.000024566440 0.1612777588D+00 0.1000000000D+01 There are 19 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3330521418 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 19 19 NBsUse= 38 1.00D-06 NBFU= 19 19 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2020280. SCF Done: E(RB+HF-LYP) = -78.5874512162 A.U. after 4 cycles Convg = 0.2674D-04 -V/T = 2.0105 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18425 -10.18336 -0.75475 -0.57728 -0.46467 Alpha occ. eigenvalues -- -0.41639 -0.35319 -0.26662 Alpha virt. eigenvalues -- 0.01883 0.12234 0.14021 0.15754 0.24405 Alpha virt. eigenvalues -- 0.33239 0.48033 0.54848 0.56860 0.63730 Alpha virt. eigenvalues -- 0.65524 0.69910 0.84742 0.87214 0.93165 Alpha virt. eigenvalues -- 0.94103 1.10579 1.21582 1.46279 1.54518 Alpha virt. eigenvalues -- 1.83295 1.89020 1.98781 2.08834 2.28541 Alpha virt. eigenvalues -- 2.38635 2.70138 2.70542 4.09692 4.24633 Molecular Orbital Coefficients 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (AU)--O (AU)--O EIGENVALUES -- -10.18425 -10.18336 -0.75475 -0.57728 -0.46467 1 1 C 1S 0.70178 0.70213 -0.16041 -0.12308 0.00000 2 2S 0.03439 0.03519 0.31007 0.24746 0.00000 3 2PX 0.00030 -0.00031 -0.10015 0.17204 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.33105 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S -0.00603 -0.01243 0.23279 0.23091 0.00000 7 3PX -0.00071 0.00202 -0.00435 0.06985 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12106 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00669 -0.00628 0.00799 -0.00816 0.00000 11 4YY -0.00683 -0.00655 -0.00013 0.01349 0.00000 12 4ZZ -0.00701 -0.00682 -0.01673 -0.01134 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00610 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 0.70178 -0.70213 -0.16041 0.12308 0.00000 17 2S 0.03439 -0.03519 0.31007 -0.24746 0.00000 18 2PX -0.00030 -0.00031 0.10015 0.17204 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.33105 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00603 0.01243 0.23279 -0.23091 0.00000 22 3PX 0.00071 0.00202 0.00435 0.06985 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.12106 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00669 0.00628 0.00799 0.00816 0.00000 26 4YY -0.00683 0.00655 -0.00013 -0.01349 0.00000 27 4ZZ -0.00701 0.00682 -0.01673 0.01134 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.00610 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00029 -0.00018 0.08434 0.14590 0.15527 32 2S 0.00156 0.00155 0.01784 0.06589 0.11199 33 4 H 1S -0.00029 -0.00018 0.08434 0.14590 -0.15527 34 2S 0.00156 0.00155 0.01784 0.06589 -0.11199 35 5 H 1S -0.00029 0.00018 0.08434 -0.14590 -0.15527 36 2S 0.00156 -0.00155 0.01784 -0.06589 -0.11199 37 6 H 1S -0.00029 0.00018 0.08434 -0.14590 0.15527 38 2S 0.00156 -0.00155 0.01784 -0.06589 0.11199 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (AG)--V (AG)--V EIGENVALUES -- -0.41639 -0.35319 -0.26662 0.01883 0.12234 1 1 C 1S 0.01468 0.00000 0.00000 0.00000 -0.08176 2 2S -0.03266 0.00000 0.00000 0.00000 0.12702 3 2PX 0.41410 0.00000 0.00000 0.00000 0.18341 4 2PY 0.00000 0.30949 -0.00001 -0.00001 0.00000 5 2PZ 0.00000 0.00001 0.40145 0.41896 0.00000 6 3S -0.00322 0.00000 0.00000 0.00000 1.38050 7 3PX 0.14155 0.00000 0.00000 0.00000 0.59132 8 3PY 0.00000 0.11679 -0.00001 -0.00001 0.00000 9 3PZ 0.00000 0.00000 0.28452 0.63219 0.00000 10 4XX -0.00544 0.00000 0.00000 0.00000 0.00443 11 4YY 0.01905 0.00000 0.00000 0.00000 -0.01388 12 4ZZ 0.00050 0.00000 0.00000 0.00000 -0.00350 13 4XY 0.00000 0.03058 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01612 0.02506 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01468 0.00000 0.00000 0.00000 -0.08176 17 2S -0.03266 0.00000 0.00000 0.00000 0.12702 18 2PX -0.41410 0.00000 0.00000 0.00000 -0.18341 19 2PY 0.00000 -0.30949 -0.00001 0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.40145 -0.41896 0.00000 21 3S -0.00322 0.00000 0.00000 0.00000 1.38050 22 3PX -0.14155 0.00000 0.00000 0.00000 -0.59132 23 3PY 0.00000 -0.11679 -0.00001 0.00001 0.00000 24 3PZ 0.00000 0.00000 0.28452 -0.63219 0.00000 25 4XX -0.00544 0.00000 0.00000 0.00000 0.00443 26 4YY 0.01905 0.00000 0.00000 0.00000 -0.01388 27 4ZZ 0.00050 0.00000 0.00000 0.00000 -0.00350 28 4XY 0.00000 0.03058 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01612 0.02506 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.12486 0.19728 0.00000 0.00000 -0.04041 32 2S 0.10820 0.19697 0.00000 0.00000 -0.97686 33 4 H 1S 0.12486 -0.19728 0.00000 0.00000 -0.04041 34 2S 0.10820 -0.19697 0.00000 0.00000 -0.97686 35 5 H 1S 0.12486 0.19728 0.00000 0.00000 -0.04041 36 2S 0.10820 0.19697 0.00000 0.00000 -0.97686 37 6 H 1S 0.12486 -0.19728 0.00000 0.00000 -0.04041 38 2S 0.10820 -0.19697 0.00000 0.00000 -0.97686 11 12 13 14 15 (AU)--V (AU)--V (AG)--V (AU)--V (AG)--V EIGENVALUES -- 0.14021 0.15754 0.24405 0.33239 0.48033 1 1 C 1S 0.00000 -0.11429 0.00000 -0.07130 0.02034 2 2S 0.00000 0.16084 0.00000 0.03337 0.19055 3 2PX 0.00000 0.11636 0.00000 -0.19871 -0.56087 4 2PY -0.30465 0.00000 0.32869 0.00000 0.00000 5 2PZ -0.00001 0.00000 0.00001 0.00000 0.00000 6 3S 0.00000 1.82772 0.00000 2.96904 0.28718 7 3PX 0.00000 0.10444 0.00000 -2.84554 1.06283 8 3PY -0.70954 0.00000 1.65601 0.00000 0.00000 9 3PZ -0.00001 0.00000 0.00003 -0.00001 0.00001 10 4XX 0.00000 -0.00907 0.00000 -0.01966 0.07687 11 4YY 0.00000 -0.00184 0.00000 0.02592 -0.03730 12 4ZZ 0.00000 -0.00958 0.00000 -0.01015 -0.00378 13 4XY 0.02637 0.00000 0.01895 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.11429 0.00000 0.07130 0.02034 17 2S 0.00000 -0.16084 0.00000 -0.03337 0.19055 18 2PX 0.00000 0.11636 0.00000 -0.19871 0.56087 19 2PY -0.30465 0.00000 -0.32869 0.00000 0.00000 20 2PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 21 3S 0.00000 -1.82772 0.00000 -2.96904 0.28718 22 3PX 0.00000 0.10444 0.00000 -2.84554 -1.06283 23 3PY -0.70954 0.00000 -1.65601 0.00000 0.00000 24 3PZ -0.00001 0.00000 -0.00003 -0.00001 -0.00001 25 4XX 0.00000 0.00907 0.00000 0.01966 0.07687 26 4YY 0.00000 0.00184 0.00000 -0.02592 -0.03730 27 4ZZ 0.00000 0.00958 0.00000 0.01015 -0.00378 28 4XY -0.02637 0.00000 0.01895 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.07703 -0.05244 0.01834 0.08377 -0.06822 32 2S 0.99903 -0.99707 -1.48190 0.55118 -0.12593 33 4 H 1S -0.07703 -0.05244 -0.01834 0.08377 -0.06822 34 2S -0.99903 -0.99707 1.48190 0.55118 -0.12593 35 5 H 1S -0.07703 0.05244 0.01834 -0.08377 -0.06822 36 2S -0.99903 0.99707 -1.48190 -0.55118 -0.12593 37 6 H 1S 0.07703 0.05244 -0.01834 -0.08377 -0.06822 38 2S 0.99903 0.99707 1.48190 -0.55118 -0.12593 16 17 18 19 20 (AU)--V (AU)--V (AG)--V (AG)--V (AU)--V EIGENVALUES -- 0.54848 0.56860 0.63730 0.65524 0.69910 1 1 C 1S 0.00000 0.00000 0.00000 -0.03790 -0.08797 2 2S 0.00000 0.00000 0.00000 -0.70877 0.03556 3 2PX 0.00000 0.00000 0.00000 0.03259 -0.63651 4 2PY -0.00002 -0.40716 0.00002 0.00000 0.00000 5 2PZ 0.72985 -0.00001 -0.78417 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.35072 0.41977 7 3PX 0.00000 0.00000 -0.00001 0.33819 0.73549 8 3PY 0.00001 0.77141 -0.00002 0.00000 0.00000 9 3PZ -0.65003 0.00002 1.13941 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.07722 -0.16247 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0.00000 0.05648 25 4XX -0.00030 0.00320 0.00139 0.00000 0.00000 26 4YY 0.00000 -0.00078 -0.00164 0.00000 0.00000 27 4ZZ 0.00000 -0.00047 -0.00113 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00284 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00247 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00198 0.03201 0.02677 0.07085 0.00000 32 2S -0.00133 0.01757 0.01525 0.04426 0.00000 33 4 H 1S -0.00198 0.03201 0.02677 0.07085 0.00000 34 2S -0.00133 0.01757 0.01525 0.04426 0.00000 35 5 H 1S 0.00000 -0.00024 -0.00059 -0.00015 0.00000 36 2S 0.00020 -0.00323 -0.00661 -0.00242 0.00000 37 6 H 1S 0.00000 -0.00024 -0.00059 -0.00015 0.00000 38 2S 0.00020 -0.00323 -0.00661 -0.00242 0.00000 6 7 8 9 10 6 3S 0.21543 7 3PX 0.00000 0.04988 8 3PY 0.00000 0.00000 0.05659 9 3PZ 0.00000 0.00000 0.00000 0.16191 10 4XX 0.00014 0.00000 0.00000 0.00000 0.00049 11 4YY 0.00396 0.00000 0.00000 0.00000 -0.00009 12 4ZZ -0.00805 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00059 -0.00248 0.00000 0.00000 -0.00030 17 2S 0.01125 0.02644 0.00000 0.00000 0.00320 18 2PX 0.03289 0.01551 0.00000 0.00000 0.00139 19 2PY 0.00000 0.00000 0.00195 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.05648 0.00000 21 3S 0.00090 0.02129 0.00000 0.00000 0.00267 22 3PX 0.02129 0.00119 0.00000 0.00000 0.00018 23 3PY 0.00000 0.00000 0.00119 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.09496 0.00000 25 4XX 0.00267 0.00018 0.00000 0.00000 0.00003 26 4YY -0.00169 -0.00158 0.00000 0.00000 0.00000 27 4ZZ -0.00069 -0.00085 0.00000 0.00000 -0.00007 28 4XY 0.00000 0.00000 0.00092 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00149 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04001 0.01496 0.03661 0.00000 -0.00051 32 2S 0.02680 0.01220 0.03616 0.00000 -0.00075 33 4 H 1S 0.04001 0.01496 0.03661 0.00000 -0.00051 34 2S 0.02680 0.01220 0.03616 0.00000 -0.00075 35 5 H 1S -0.00221 -0.00258 -0.00075 0.00000 0.00003 36 2S -0.00609 -0.00821 -0.00354 0.00000 0.00002 37 6 H 1S -0.00221 -0.00258 -0.00075 0.00000 0.00003 38 2S -0.00609 -0.00821 -0.00354 0.00000 0.00002 11 12 13 14 15 11 4YY 0.00127 12 4ZZ -0.00003 0.00101 13 4XY 0.00000 0.00000 0.00194 14 4XZ 0.00000 0.00000 0.00000 0.00052 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00078 -0.00047 0.00000 0.00000 0.00000 18 2PX -0.00164 -0.00113 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00284 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00247 0.00000 21 3S -0.00169 -0.00069 0.00000 0.00000 0.00000 22 3PX -0.00158 -0.00085 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00092 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00149 0.00000 25 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00058 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00315 -0.00071 0.00368 0.00000 0.00000 32 2S 0.00240 -0.00071 0.00084 0.00000 0.00000 33 4 H 1S 0.00315 -0.00071 0.00368 0.00000 0.00000 34 2S 0.00240 -0.00071 0.00084 0.00000 0.00000 35 5 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 36 2S 0.00020 0.00007 0.00046 0.00000 0.00000 37 6 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 38 2S 0.00020 0.00007 0.00046 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05316 17 2S -0.01395 0.32173 18 2PX 0.00000 0.00000 0.42222 19 2PY 0.00000 0.00000 0.00000 0.41075 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32232 21 3S -0.02903 0.20922 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08098 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08686 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13016 25 4XX -0.00150 0.00026 0.00000 0.00000 0.00000 26 4YY -0.00170 0.00314 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01206 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.00024 -0.00059 -0.00015 0.00000 32 2S 0.00020 -0.00323 -0.00661 -0.00242 0.00000 33 4 H 1S 0.00000 -0.00024 -0.00059 -0.00015 0.00000 34 2S 0.00020 -0.00323 -0.00661 -0.00242 0.00000 35 5 H 1S -0.00198 0.03201 0.02677 0.07085 0.00000 36 2S -0.00133 0.01757 0.01525 0.04426 0.00000 37 6 H 1S -0.00198 0.03201 0.02677 0.07085 0.00000 38 2S -0.00133 0.01757 0.01525 0.04426 0.00000 21 22 23 24 25 21 3S 0.21543 22 3PX 0.00000 0.04988 23 3PY 0.00000 0.00000 0.05659 24 3PZ 0.00000 0.00000 0.00000 0.16191 25 4XX 0.00014 0.00000 0.00000 0.00000 0.00049 26 4YY 0.00396 0.00000 0.00000 0.00000 -0.00009 27 4ZZ -0.00805 0.00000 0.00000 0.00000 0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00221 -0.00258 -0.00075 0.00000 0.00003 32 2S -0.00609 -0.00821 -0.00354 0.00000 0.00002 33 4 H 1S -0.00221 -0.00258 -0.00075 0.00000 0.00003 34 2S -0.00609 -0.00821 -0.00354 0.00000 0.00002 35 5 H 1S 0.04001 0.01496 0.03661 0.00000 -0.00051 36 2S 0.02680 0.01220 0.03616 0.00000 -0.00075 37 6 H 1S 0.04001 0.01496 0.03661 0.00000 -0.00051 38 2S 0.02680 0.01220 0.03616 0.00000 -0.00075 26 27 28 29 30 26 4YY 0.00127 27 4ZZ -0.00003 0.00101 28 4XY 0.00000 0.00000 0.00194 29 4XZ 0.00000 0.00000 0.00000 0.00052 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 32 2S 0.00020 0.00007 0.00046 0.00000 0.00000 33 4 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 34 2S 0.00020 0.00007 0.00046 0.00000 0.00000 35 5 H 1S 0.00315 -0.00071 0.00368 0.00000 0.00000 36 2S 0.00240 -0.00071 0.00084 0.00000 0.00000 37 6 H 1S 0.00315 -0.00071 0.00368 0.00000 0.00000 38 2S 0.00240 -0.00071 0.00084 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21403 32 2S 0.10648 0.13542 33 4 H 1S -0.00053 -0.00842 0.21403 34 2S -0.00842 -0.02618 0.10648 0.13542 35 5 H 1S 0.00000 0.00041 -0.00002 -0.00119 0.21403 36 2S 0.00041 0.00433 -0.00119 -0.00633 0.10648 37 6 H 1S -0.00002 -0.00119 0.00000 0.00041 -0.00053 38 2S -0.00119 -0.00633 0.00041 0.00433 -0.00842 36 37 38 36 2S 0.13542 37 6 H 1S -0.00842 0.21403 38 2S -0.02618 0.10648 0.13542 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70507 3 2PX 0.76935 4 2PY 0.73082 5 2PZ 0.55036 6 3S 0.57473 7 3PX 0.22330 8 3PY 0.28449 9 3PZ 0.44499 10 4XX 0.00404 11 4YY 0.01241 12 4ZZ -0.02586 13 4XY 0.01529 14 4XZ 0.00465 15 4YZ 0.00000 16 2 C 1S 1.99171 17 2S 0.70507 18 2PX 0.76935 19 2PY 0.73082 20 2PZ 0.55036 21 3S 0.57473 22 3PX 0.22330 23 3PY 0.28449 24 3PZ 0.44499 25 4XX 0.00404 26 4YY 0.01241 27 4ZZ -0.02586 28 4XY 0.01529 29 4XZ 0.00465 30 4YZ 0.00000 31 3 H 1S 0.52926 32 2S 0.32807 33 4 H 1S 0.52926 34 2S 0.32807 35 5 H 1S 0.52926 36 2S 0.32807 37 6 H 1S 0.52926 38 2S 0.32807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914140 0.687142 0.377531 0.377531 -0.035496 -0.035496 2 C 0.687142 4.914140 -0.035496 -0.035496 0.377531 0.377531 3 H 0.377531 -0.035496 0.562410 -0.043535 0.005145 -0.008732 4 H 0.377531 -0.035496 -0.043535 0.562410 -0.008732 0.005145 5 H -0.035496 0.377531 0.005145 -0.008732 0.562410 -0.043535 6 H -0.035496 0.377531 -0.008732 0.005145 -0.043535 0.562410 Mulliken atomic charges: 1 1 C -0.285353 2 C -0.285353 3 H 0.142676 4 H 0.142676 5 H 0.142676 6 H 0.142676 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 82.2156 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= -11.9983 YY= -12.1185 ZZ= -15.0314 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0511 YY= 0.9309 ZZ= -1.9820 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 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= -66.7311 YYYY= -26.1799 ZZZZ= -15.5784 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -13.2623 XXZZ= -14.5836 YYZZ= -7.5232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333305214182D+01 E-N=-2.480510532590D+02 KE= 7.776969076617D+01 Symmetry AG KE= 3.947582071223D+01 Symmetry AU KE= 3.829387005394D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.18425 15.87256 2 (AU)--O -10.18336 15.88644 3 (AG)--O -0.75475 1.53846 4 (AU)--O -0.57728 1.27805 5 (AU)--O -0.46467 0.93914 6 (AG)--O -0.41639 1.27974 7 (AG)--O -0.35319 1.04714 8 (AU)--O -0.26662 1.04331 9 (AG)--V 0.01883 1.23448 10 (AG)--V 0.12234 0.90186 11 (AU)--V 0.14021 0.90651 12 (AU)--V 0.15754 1.13530 13 (AG)--V 0.24405 0.96456 14 (AU)--V 0.33239 1.09203 15 (AG)--V 0.48033 1.44825 16 (AU)--V 0.54848 1.98923 17 (AU)--V 0.56860 1.55190 18 (AG)--V 0.63730 2.26540 19 (AG)--V 0.65524 1.52712 20 (AU)--V 0.69910 2.58142 21 (AU)--V 0.84742 2.45497 22 (AG)--V 0.87214 2.93350 23 (AU)--V 0.93165 2.76176 24 (AG)--V 0.94103 2.56873 25 (AU)--V 1.10579 2.33319 26 (AG)--V 1.21582 2.19070 27 (AU)--V 1.46279 2.65632 28 (AG)--V 1.54518 2.65067 29 (AU)--V 1.83295 2.97518 30 (AG)--V 1.89020 3.08672 31 (AU)--V 1.98781 3.45371 32 (AG)--V 2.08834 3.41487 33 (AU)--V 2.28541 3.57656 34 (AG)--V 2.38635 3.61510 35 (AG)--V 2.70138 4.13309 36 (AU)--V 2.70542 4.84223 37 (AG)--V 4.09692 10.07882 38 (AU)--V 4.24633 9.99186 Total kinetic energy from orbitals= 7.776969076617D+01 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4568 in NPA, 5941 in NBO ( 6291322 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99920 -10.04798 2 C 1 S Val( 2S) 1.06793 -0.22222 3 C 1 S Ryd( 3S) 0.00122 1.02070 4 C 1 S Ryd( 4S) 0.00001 4.00229 5 C 1 px Val( 2p) 1.13987 -0.04021 6 C 1 px Ryd( 3p) 0.00357 0.53115 7 C 1 py Val( 2p) 1.20997 -0.04015 8 C 1 py Ryd( 3p) 0.00324 0.89869 9 C 1 pz Val( 2p) 0.99789 -0.10602 10 C 1 pz Ryd( 3p) 0.00144 0.58058 11 C 1 dxy Ryd( 3d) 0.00103 2.27744 12 C 1 dxz Ryd( 3d) 0.00067 1.91900 13 C 1 dyz Ryd( 3d) 0.00000 1.68906 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.30055 15 C 1 dz2 Ryd( 3d) 0.00056 2.12494 16 C 2 S Cor( 1S) 1.99920 -10.04798 17 C 2 S Val( 2S) 1.06793 -0.22222 18 C 2 S Ryd( 3S) 0.00122 1.02070 19 C 2 S Ryd( 4S) 0.00001 4.00229 20 C 2 px Val( 2p) 1.13987 -0.04021 21 C 2 px Ryd( 3p) 0.00357 0.53115 22 C 2 py Val( 2p) 1.20997 -0.04015 23 C 2 py Ryd( 3p) 0.00324 0.89869 24 C 2 pz Val( 2p) 0.99789 -0.10602 25 C 2 pz Ryd( 3p) 0.00144 0.58058 26 C 2 dxy Ryd( 3d) 0.00103 2.27744 27 C 2 dxz Ryd( 3d) 0.00067 1.91900 28 C 2 dyz Ryd( 3d) 0.00000 1.68906 29 C 2 dx2y2 Ryd( 3d) 0.00054 2.30055 30 C 2 dz2 Ryd( 3d) 0.00056 2.12494 31 H 3 S Val( 1S) 0.78567 0.08786 32 H 3 S Ryd( 2S) 0.00076 0.60493 33 H 4 S Val( 1S) 0.78567 0.08786 34 H 4 S Ryd( 2S) 0.00076 0.60493 35 H 5 S Val( 1S) 0.78567 0.08786 36 H 5 S Ryd( 2S) 0.00076 0.60493 37 H 6 S Val( 1S) 0.78567 0.08786 38 H 6 S Ryd( 2S) 0.00076 0.60493 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.42715 1.99920 4.41566 0.01229 6.42715 C 2 -0.42715 1.99920 4.41566 0.01229 6.42715 H 3 0.21358 0.00000 0.78567 0.00076 0.78642 H 4 0.21358 0.00000 0.78567 0.00076 0.78642 H 5 0.21358 0.00000 0.78567 0.00076 0.78642 H 6 0.21358 0.00000 0.78567 0.00076 0.78642 ======================================================================= * Total * 0.00000 3.99840 11.97400 0.02760 16.00000 Natural Population -------------------------------------------------------- Core 3.99840 ( 99.9601% of 4) Valence 11.97400 ( 99.7833% of 12) Natural Minimal Basis 15.97240 ( 99.8275% of 16) Natural Rydberg Basis 0.02760 ( 0.1725% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.35)3p( 0.01) C 2 [core]2S( 1.07)2p( 3.35)3p( 0.01) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.79) H 6 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.94375 0.05625 2 6 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99841 ( 99.960% of 4) Valence Lewis 11.94534 ( 99.544% of 12) ================== ============================ Total Lewis 15.94375 ( 99.648% of 16) ----------------------------------------------------- Valence non-Lewis 0.04293 ( 0.268% of 16) Rydberg non-Lewis 0.01332 ( 0.083% of 16) ================== ============================ Total non-Lewis 0.05625 ( 0.352% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* 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 0.9989 -0.0380 0.0000 -0.0259 0.0000 0.0000 0.0000 ( 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 0.9989 -0.0380 0.0000 0.0259 0.0000 0.0000 0.0000 2. (1.99651) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 39.56%)p 1.53( 60.40%)d 0.00( 0.04%) 0.0001 0.6284 -0.0257 -0.0005 -0.7759 -0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 -0.0113 ( 50.00%) 0.7071* C 2 s( 39.56%)p 1.53( 60.40%)d 0.00( 0.04%) 0.0001 0.6284 -0.0257 -0.0005 0.7759 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 -0.0113 3. (1.98721) BD ( 1) C 1 - H 3 ( 60.76%) 0.7795* C 1 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0002 0.5497 0.0115 0.0003 0.4441 0.0125 0.7068 -0.0084 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0100 -0.0137 ( 39.24%) 0.6264* H 3 s(100.00%) 1.0000 0.0015 4. (1.98721) BD ( 1) C 1 - H 4 ( 60.76%) 0.7795* C 1 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0002 0.5497 0.0115 0.0003 0.4441 0.0125 -0.7068 0.0084 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0100 -0.0137 ( 39.24%) 0.6264* H 4 s(100.00%) 1.0000 0.0015 5. (1.98721) BD ( 1) C 2 - H 5 ( 60.76%) 0.7795* C 2 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) 0.0002 -0.5497 -0.0115 -0.0003 0.4441 0.0125 0.7068 -0.0084 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0100 0.0137 ( 39.24%) 0.6264* H 5 s(100.00%) -1.0000 -0.0015 6. (1.98721) BD ( 1) C 2 - H 6 ( 60.76%) 0.7795* C 2 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) 0.0002 -0.5497 -0.0115 -0.0003 0.4441 0.0125 -0.7068 0.0084 0.0000 0.0000 0.0180 0.0000 0.0000 0.0100 0.0137 ( 39.24%) 0.6264* H 6 s(100.00%) -1.0000 -0.0015 7. (1.99921) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99921) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00350) RY*( 1) C 1 s( 0.00%)p 1.00( 90.83%)d 0.10( 9.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.9529 0.0000 0.0000 -0.3028 0.0000 0.0000 0.0000 0.0000 10. (0.00163) RY*( 2) C 1 s( 14.90%)p 5.70( 84.94%)d 0.01( 0.16%) 0.0000 0.0135 0.3828 -0.0475 -0.0541 0.9200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0250 -0.0320 11. (0.00000) RY*( 3) C 1 s( 85.19%)p 0.17( 14.81%)d 0.00( 0.00%) 12. (0.00000) RY*( 4) C 1 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 9.23%)d 9.83( 90.77%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 9) C 1 s( 0.01%)p 9.69( 0.10%)d99.99( 99.89%) 18. (0.00001) RY*(10) C 1 s( 0.07%)p 1.31( 0.09%)d99.99( 99.85%) 19. (0.00350) RY*( 1) C 2 s( 0.00%)p 1.00( 90.83%)d 0.10( 9.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.9529 0.0000 0.0000 0.3028 0.0000 0.0000 0.0000 0.0000 20. (0.00163) RY*( 2) C 2 s( 14.90%)p 5.70( 84.94%)d 0.01( 0.16%) 0.0000 0.0135 0.3828 -0.0475 0.0541 -0.9200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0250 -0.0320 21. (0.00000) RY*( 3) C 2 s( 85.19%)p 0.17( 14.81%)d 0.00( 0.00%) 22. (0.00000) RY*( 4) C 2 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00( 9.23%)d 9.83( 90.77%) 25. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 26. (0.00000) RY*( 8) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 9) C 2 s( 0.01%)p 9.69( 0.10%)d99.99( 99.89%) 28. (0.00001) RY*(10) C 2 s( 0.07%)p 1.31( 0.09%)d99.99( 99.85%) 29. (0.00076) RY*( 1) H 3 s(100.00%) -0.0015 1.0000 30. (0.00076) RY*( 1) H 4 s(100.00%) -0.0015 1.0000 31. (0.00076) RY*( 1) H 5 s(100.00%) -0.0015 1.0000 32. (0.00076) RY*( 1) H 6 s(100.00%) -0.0015 1.0000 33. (0.00000) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 34. (0.00403) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 39.56%)p 1.53( 60.40%)d 0.00( 0.04%) 0.0001 0.6284 -0.0257 -0.0005 -0.7759 -0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 -0.0113 ( 50.00%) -0.7071* C 2 s( 39.56%)p 1.53( 60.40%)d 0.00( 0.04%) 0.0001 0.6284 -0.0257 -0.0005 0.7759 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 -0.0113 35. (0.00972) BD*( 1) C 1 - H 3 ( 39.24%) 0.6264* C 1 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) 0.0002 -0.5497 -0.0115 -0.0003 -0.4441 -0.0125 -0.7068 0.0084 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0100 0.0137 ( 60.76%) -0.7795* H 3 s(100.00%) -1.0000 -0.0015 36. (0.00972) BD*( 1) C 1 - H 4 ( 39.24%) 0.6264* C 1 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) 0.0002 -0.5497 -0.0115 -0.0003 -0.4441 -0.0125 0.7068 -0.0084 0.0000 0.0000 0.0180 0.0000 0.0000 0.0100 0.0137 ( 60.76%) -0.7795* H 4 s(100.00%) -1.0000 -0.0015 37. (0.00972) BD*( 1) C 2 - H 5 ( 39.24%) 0.6264* C 2 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0002 0.5497 0.0115 0.0003 -0.4441 -0.0125 -0.7068 0.0084 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0100 -0.0137 ( 60.76%) -0.7795* H 5 s(100.00%) 1.0000 0.0015 38. (0.00972) BD*( 1) C 2 - H 6 ( 39.24%) 0.6264* C 2 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0002 0.5497 0.0115 0.0003 -0.4441 -0.0125 0.7068 -0.0084 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0100 -0.0137 ( 60.76%) -0.7795* H 6 s(100.00%) 1.0000 0.0015 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - H 3 90.0 58.1 90.0 56.8 1.3 -- -- -- 4. BD ( 1) C 1 - H 4 90.0 301.9 90.0 303.2 1.3 -- -- -- 5. BD ( 1) C 2 - H 5 90.0 238.1 90.0 236.8 1.3 -- -- -- 6. BD ( 1) C 2 - H 6 90.0 121.9 90.0 123.2 1.3 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) C 1 - C 2 / 35. BD*( 1) C 1 - H 3 0.94 1.22 0.030 2. BD ( 2) C 1 - C 2 / 36. BD*( 1) C 1 - H 4 0.94 1.22 0.030 2. BD ( 2) C 1 - C 2 / 37. BD*( 1) C 2 - H 5 0.94 1.22 0.030 2. BD ( 2) C 1 - C 2 / 38. BD*( 1) C 2 - H 6 0.94 1.22 0.030 3. BD ( 1) C 1 - H 3 / 19. RY*( 1) C 2 1.34 1.60 0.041 3. BD ( 1) C 1 - H 3 / 20. RY*( 2) C 2 0.69 1.13 0.025 3. BD ( 1) C 1 - H 3 / 34. BD*( 2) C 1 - C 2 0.98 1.20 0.031 3. BD ( 1) C 1 - H 3 / 37. BD*( 1) C 2 - H 5 4.36 1.00 0.059 4. BD ( 1) C 1 - H 4 / 19. RY*( 1) C 2 1.34 1.60 0.041 4. BD ( 1) C 1 - H 4 / 20. RY*( 2) C 2 0.69 1.13 0.025 4. BD ( 1) C 1 - H 4 / 34. BD*( 2) C 1 - C 2 0.98 1.20 0.031 4. BD ( 1) C 1 - H 4 / 38. BD*( 1) C 2 - H 6 4.36 1.00 0.059 5. BD ( 1) C 2 - H 5 / 9. RY*( 1) C 1 1.34 1.60 0.041 5. BD ( 1) C 2 - H 5 / 10. RY*( 2) C 1 0.69 1.13 0.025 5. BD ( 1) C 2 - H 5 / 34. BD*( 2) C 1 - C 2 0.98 1.20 0.031 5. BD ( 1) C 2 - H 5 / 35. BD*( 1) C 1 - H 3 4.36 1.00 0.059 6. BD ( 1) C 2 - H 6 / 9. RY*( 1) C 1 1.34 1.60 0.041 6. BD ( 1) C 2 - H 6 / 10. RY*( 2) C 1 0.69 1.13 0.025 6. BD ( 1) C 2 - H 6 / 34. BD*( 2) C 1 - C 2 0.98 1.20 0.031 6. BD ( 1) C 2 - H 6 / 36. BD*( 1) C 1 - H 4 4.36 1.00 0.059 7. CR ( 1) C 1 / 20. RY*( 2) C 2 3.29 10.66 0.167 7. CR ( 1) C 1 / 34. BD*( 2) C 1 - C 2 0.87 10.73 0.086 7. CR ( 1) C 1 / 37. BD*( 1) C 2 - H 5 0.76 10.53 0.080 7. CR ( 1) C 1 / 38. BD*( 1) C 2 - H 6 0.76 10.53 0.080 8. CR ( 1) C 2 / 10. RY*( 2) C 1 3.29 10.66 0.167 8. CR ( 1) C 2 / 34. BD*( 2) C 1 - C 2 0.87 10.73 0.086 8. CR ( 1) C 2 / 35. BD*( 1) C 1 - H 3 0.76 10.53 0.080 8. CR ( 1) C 2 / 36. BD*( 1) C 1 - H 4 0.76 10.53 0.080 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4) 1. BD ( 1) C 1 - C 2 2.00000 -0.26662 2. BD ( 2) C 1 - C 2 1.99651 -0.73618 35(g),36(g),37(g),38(g) 3. BD ( 1) C 1 - H 3 1.98721 -0.51599 37(v),19(v),34(g),20(v) 4. BD ( 1) C 1 - H 4 1.98721 -0.51599 38(v),19(v),34(g),20(v) 5. BD ( 1) C 2 - H 5 1.98721 -0.51599 35(v),9(v),34(g),10(v) 6. BD ( 1) C 2 - H 6 1.98721 -0.51599 36(v),9(v),34(g),10(v) 7. CR ( 1) C 1 1.99921 -10.04831 20(v),34(g),37(v),38(v) 8. CR ( 1) C 2 1.99921 -10.04831 10(v),34(g),35(v),36(v) 9. RY*( 1) C 1 0.00350 1.08711 10. RY*( 2) C 1 0.00163 0.61293 11. RY*( 3) C 1 0.00000 0.96111 12. RY*( 4) C 1 0.00000 3.96730 13. RY*( 5) C 1 0.00000 0.58595 14. RY*( 6) C 1 0.00000 2.08528 15. RY*( 7) C 1 0.00000 1.91701 16. RY*( 8) C 1 0.00000 1.68906 17. RY*( 9) C 1 0.00000 2.29569 18. RY*( 10) C 1 0.00001 2.12037 19. RY*( 1) C 2 0.00350 1.08711 20. RY*( 2) C 2 0.00163 0.61293 21. RY*( 3) C 2 0.00000 0.96111 22. RY*( 4) C 2 0.00000 3.96730 23. RY*( 5) C 2 0.00000 0.58595 24. RY*( 6) C 2 0.00000 2.08528 25. RY*( 7) C 2 0.00000 1.91701 26. RY*( 8) C 2 0.00000 1.68906 27. RY*( 9) C 2 0.00000 2.29569 28. RY*( 10) C 2 0.00001 2.12037 29. RY*( 1) H 3 0.00076 0.60408 30. RY*( 1) H 4 0.00076 0.60408 31. RY*( 1) H 5 0.00076 0.60408 32. RY*( 1) H 6 0.00076 0.60408 33. BD*( 1) C 1 - C 2 0.00000 0.04783 34. BD*( 2) C 1 - C 2 0.00403 0.67918 35. BD*( 1) C 1 - H 3 0.00972 0.48081 36. BD*( 1) C 1 - H 4 0.00972 0.48081 37. BD*( 1) C 2 - H 5 0.00972 0.48081 38. BD*( 1) C 2 - H 6 0.00972 0.48081 ------------------------------- Total Lewis 15.94375 ( 99.6484%) Valence non-Lewis 0.04293 ( 0.2683%) Rydberg non-Lewis 0.01332 ( 0.0832%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|SP|RB3LYP|6-31G(d)|C2H4|PCUSER|25-Mar-2011|0||# b3lyp/6-3 1g(d) geom=connectivity pop=(nbo,full) gfprint||Title Card Required||0 ,1|C,0,0.66543,0.,0.000003|C,0,-0.66543,0.,-0.000003|H,0,1.239556,0.92 3674,0.000025|H,0,1.239556,-0.923674,-0.000013|H,0,-1.239556,-0.923674 ,-0.000025|H,0,-1.239556,0.923674,0.000013||Version=IA32W-G03RevE.01|S tate=1-AG|HF=-78.5874512|RMSD=2.674e-005|Thermal=0.|Dipole=0.,0.,0.|PG =CI [X(C2H4)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 13:07:30 2011.