Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4244. 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: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 1\butandeth_opt_ts_j mol_wjb115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.66254 1.84211 0. H -3.04632 2.26068 0.92423 H -2.82601 0.77616 -0.08661 C -1.8121 2.50692 -0.81652 H -1.27085 1.9869 -1.60738 C -1.73498 3.94989 -0.81861 H -1.1408 4.40665 -1.61068 C -2.50759 4.70435 -0.00357 H -2.55962 5.78084 -0.09508 H -2.93953 4.33173 0.91868 C -4.57144 2.68593 -0.7693 H -5.04213 2.12994 0.03136 H -4.37328 2.09938 -1.65791 C -4.50728 4.03643 -0.77119 H -4.24825 4.59987 -1.65865 H -4.91608 4.6375 0.03033 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662539 1.842105 0.000000 2 1 0 -3.046318 2.260684 0.924234 3 1 0 -2.826013 0.776155 -0.086613 4 6 0 -1.812097 2.506918 -0.816520 5 1 0 -1.270854 1.986899 -1.607376 6 6 0 -1.734981 3.949885 -0.818606 7 1 0 -1.140803 4.406648 -1.610679 8 6 0 -2.507589 4.704346 -0.003567 9 1 0 -2.559625 5.780843 -0.095077 10 1 0 -2.939530 4.331727 0.918679 11 6 0 -4.571438 2.685934 -0.769301 12 1 0 -5.042126 2.129936 0.031360 13 1 0 -4.373276 2.099381 -1.657907 14 6 0 -4.507280 4.036427 -0.771187 15 1 0 -4.248248 4.599867 -1.658651 16 1 0 -4.916079 4.637496 0.030333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084760 0.000000 3 H 1.081885 1.809467 0.000000 4 C 1.353489 2.148059 2.134556 0.000000 5 H 2.131058 3.104236 2.489406 1.090329 0.000000 6 C 2.444016 2.758713 3.434927 1.445028 2.165845 7 H 3.389225 3.829090 4.282895 2.165710 2.423244 8 C 2.866434 2.668806 3.941951 2.444032 3.389135 9 H 3.941229 3.696943 5.011780 3.434802 4.282755 10 H 2.668129 2.073802 3.696700 2.758976 3.829315 11 C 2.224358 2.318381 2.675785 2.765545 3.476331 12 H 2.397137 2.190335 2.599576 3.360670 4.114415 13 H 2.396136 2.907626 2.571753 2.726473 3.104872 14 C 2.968644 2.856943 3.731578 3.099268 3.920999 15 H 3.587596 3.686151 4.372051 3.320309 3.961705 16 H 3.590762 3.153458 4.392267 3.858915 4.795354 6 7 8 9 10 6 C 0.000000 7 H 1.090440 0.000000 8 C 1.352931 2.130619 0.000000 9 H 2.134465 2.489682 1.081632 0.000000 10 H 2.148232 3.104623 1.084415 1.808858 0.000000 11 C 3.105719 3.929126 2.986605 3.752390 2.867235 12 H 3.869349 4.806249 3.612850 4.416777 3.171140 13 H 3.330074 3.971724 3.606033 4.391461 3.698350 14 C 2.774055 3.489266 2.243685 2.700643 2.323938 15 H 2.728491 3.113816 2.404186 2.586680 2.902976 16 H 3.363464 4.122975 2.409656 2.622183 2.188470 11 12 13 14 15 11 C 0.000000 12 H 1.082469 0.000000 13 H 1.083020 1.817118 0.000000 14 C 1.352017 2.136551 2.134567 0.000000 15 H 2.135073 3.096278 2.503610 1.082661 0.000000 16 H 2.137004 2.510726 3.096259 1.082051 1.816613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362210 1.448402 0.519278 2 1 0 0.021569 1.029823 1.443512 3 1 0 -0.198737 2.514352 0.432665 4 6 0 -1.212652 0.783588 -0.297242 5 1 0 -1.753895 1.303607 -1.088098 6 6 0 -1.289767 -0.659379 -0.299328 7 1 0 -1.883944 -1.116143 -1.091401 8 6 0 -0.517158 -1.413839 0.515711 9 1 0 -0.465121 -2.490336 0.424201 10 1 0 -0.085217 -1.041220 1.437957 11 6 0 1.546689 0.604574 -0.250023 12 1 0 2.017377 1.160573 0.550638 13 1 0 1.348527 1.191127 -1.138629 14 6 0 1.482532 -0.745919 -0.251909 15 1 0 1.223501 -1.309359 -1.139373 16 1 0 1.891332 -1.346987 0.549611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3172565 3.7252234 2.3793872 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.684478609753 2.737082657402 0.981293001428 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 -0.684478609753 2.737082657402 0.981293001428 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 -0.684478609753 2.737082657402 0.981293001428 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.684478609753 2.737082657402 0.981293001428 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.040759309105 1.946083636427 2.727842144129 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.040759309105 1.946083636427 2.727842144129 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -0.375559336403 4.751436507328 0.817618151880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -0.375559336403 4.751436507328 0.817618151880 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -2.291579948740 1.480766708572 -0.561706180596 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 C4 Shell 10 SP 3 bf 21 - 24 -2.291579948740 1.480766708572 -0.561706180596 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 C4 Shell 11 SP 1 bf 25 - 28 -2.291579948740 1.480766708572 -0.561706180596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -2.291579948740 1.480766708572 -0.561706180596 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.314381876252 2.463459280131 -2.056207431146 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 -3.314381876252 2.463459280131 -2.056207431146 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -2.437305610227 -1.246045871632 -0.565648149309 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 C6 Shell 16 SP 3 bf 38 - 41 -2.437305610227 -1.246045871632 -0.565648149309 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 C6 Shell 17 SP 1 bf 42 - 45 -2.437305610227 -1.246045871632 -0.565648149309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -2.437305610227 -1.246045871632 -0.565648149309 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.560138526037 -2.109203861813 -2.062449196563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.560138526037 -2.109203861813 -2.062449196563 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -0.977286796465 -2.671769222965 0.974552348312 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 C8 Shell 22 SP 3 bf 55 - 58 -0.977286796465 -2.671769222965 0.974552348312 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 C8 Shell 23 SP 1 bf 59 - 62 -0.977286796465 -2.671769222965 0.974552348312 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -0.977286796465 -2.671769222965 0.974552348312 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -0.878951172944 -4.706053647162 0.801623509891 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -0.878951172944 -4.706053647162 0.801623509891 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.161037235885 -1.967620624980 2.717344715461 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.161037235885 -1.967620624980 2.717344715461 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 2.922819153564 1.142480197393 -0.472475202327 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 C11 Shell 30 SP 3 bf 74 - 77 2.922819153564 1.142480197393 -0.472475202327 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 C11 Shell 31 SP 1 bf 78 - 81 2.922819153564 1.142480197393 -0.472475202327 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 2.922819153564 1.142480197393 -0.472475202327 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 3.812289620116 2.193164949929 1.040554812955 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 3.812289620116 2.193164949929 1.040554812955 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 2.548346244067 2.250904392124 -2.151697182366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 2.548346244067 2.250904392124 -2.151697182366 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 2.801580405721 -1.409581826318 -0.476039225814 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 C14 Shell 38 SP 3 bf 93 - 96 2.801580405721 -1.409581826318 -0.476039225814 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 C14 Shell 39 SP 1 bf 97 - 100 2.801580405721 -1.409581826318 -0.476039225814 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 2.801580405721 -1.409581826318 -0.476039225814 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 2.312081826232 -2.474329560050 -2.153103138609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 2.312081826232 -2.474329560050 -2.153103138609 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 3.574099583407 -2.545436926646 1.038614064216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 3.574099583407 -2.545436926646 1.038614064216 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6163336229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 110 RedAO= T EigKep= 2.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534502632 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18358 -10.18324 -10.17551 -10.17502 -10.17318 Alpha occ. eigenvalues -- -10.17228 -0.80565 -0.74155 -0.72013 -0.61621 Alpha occ. eigenvalues -- -0.57858 -0.51854 -0.48763 -0.46350 -0.42642 Alpha occ. eigenvalues -- -0.40918 -0.40524 -0.36796 -0.34501 -0.33655 Alpha occ. eigenvalues -- -0.33526 -0.22443 -0.21417 Alpha virt. eigenvalues -- -0.00653 0.03174 0.09301 0.10717 0.12802 Alpha virt. eigenvalues -- 0.14120 0.14327 0.15961 0.17116 0.20071 Alpha virt. eigenvalues -- 0.20575 0.23575 0.24993 0.30809 0.33961 Alpha virt. eigenvalues -- 0.36226 0.44523 0.46467 0.50378 0.52377 Alpha virt. eigenvalues -- 0.56267 0.56388 0.57720 0.61581 0.62826 Alpha virt. eigenvalues -- 0.64713 0.65385 0.68777 0.68949 0.74194 Alpha virt. eigenvalues -- 0.75768 0.83128 0.85655 0.86676 0.87392 Alpha virt. eigenvalues -- 0.88295 0.88794 0.89723 0.94336 0.96153 Alpha virt. eigenvalues -- 0.97502 0.99705 1.04059 1.07633 1.11364 Alpha virt. eigenvalues -- 1.11906 1.17492 1.24452 1.26533 1.40050 Alpha virt. eigenvalues -- 1.43004 1.49922 1.56640 1.61392 1.62424 Alpha virt. eigenvalues -- 1.67316 1.71999 1.85036 1.89388 1.92042 Alpha virt. eigenvalues -- 1.97007 1.97549 1.99533 2.03552 2.07185 Alpha virt. eigenvalues -- 2.11320 2.12278 2.21598 2.22692 2.25765 Alpha virt. eigenvalues -- 2.29392 2.30059 2.45529 2.56918 2.56952 Alpha virt. eigenvalues -- 2.60882 2.64160 2.73014 2.75408 2.88258 Alpha virt. eigenvalues -- 3.07234 4.13635 4.23834 4.27065 4.31450 Alpha virt. eigenvalues -- 4.42867 4.52550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18358 -10.18324 -10.17551 -10.17502 -10.17318 1 1 C 1S 0.99177 0.01852 -0.02007 -0.03973 -0.00025 2 2S 0.05013 0.00052 -0.00124 -0.00225 -0.00059 3 2PX 0.00031 -0.00007 0.00017 0.00022 0.00001 4 2PY -0.00019 0.00016 0.00009 0.00012 0.00006 5 2PZ -0.00013 -0.00003 0.00011 0.00014 0.00001 6 3S -0.01821 0.00236 0.00141 0.00578 0.00255 7 3PX -0.00049 0.00012 -0.00058 -0.00141 0.00090 8 3PY 0.00200 -0.00138 -0.00019 -0.00179 -0.00085 9 3PZ 0.00118 -0.00014 -0.00042 -0.00083 -0.00047 10 4XX -0.00922 -0.00033 0.00012 0.00016 0.00003 11 4YY -0.00899 -0.00032 0.00018 0.00023 -0.00015 12 4ZZ -0.00906 -0.00031 0.00014 0.00022 -0.00016 13 4XY 0.00024 -0.00001 -0.00001 -0.00003 -0.00014 14 4XZ 0.00025 0.00006 -0.00001 -0.00018 -0.00004 15 4YZ -0.00002 0.00003 -0.00002 -0.00007 0.00009 16 2 H 1S 0.00007 -0.00019 0.00000 -0.00013 -0.00018 17 2S 0.00295 -0.00062 0.00002 -0.00041 -0.00019 18 3 H 1S -0.00019 -0.00001 -0.00002 0.00000 -0.00005 19 2S 0.00232 0.00043 0.00004 0.00013 -0.00010 20 4 C 1S 0.04409 0.00183 0.42841 0.89456 0.00198 21 2S 0.00172 -0.00003 0.02104 0.04496 -0.00007 22 2PX -0.00016 -0.00004 0.00013 0.00030 -0.00011 23 2PY -0.00020 0.00004 0.00024 -0.00013 0.00002 24 2PZ -0.00027 -0.00005 -0.00002 0.00011 0.00000 25 3S 0.00543 -0.00115 -0.00193 -0.01796 -0.00003 26 3PX 0.00216 -0.00071 -0.00007 -0.00224 -0.00011 27 3PY 0.00108 -0.00015 -0.00166 0.00243 -0.00010 28 3PZ 0.00200 -0.00065 0.00022 -0.00202 -0.00022 29 4XX -0.00054 -0.00005 -0.00419 -0.00829 -0.00008 30 4YY -0.00062 0.00004 -0.00440 -0.00804 -0.00011 31 4ZZ -0.00060 -0.00004 -0.00416 -0.00821 -0.00016 32 4XY -0.00007 -0.00002 -0.00002 0.00018 -0.00001 33 4XZ -0.00008 0.00003 0.00008 0.00021 -0.00001 34 4YZ -0.00012 0.00000 -0.00001 0.00009 0.00007 35 5 H 1S -0.00008 -0.00004 -0.00019 -0.00034 0.00004 36 2S 0.00040 -0.00002 0.00104 0.00118 -0.00019 37 6 C 1S 0.00000 0.04801 0.89420 -0.42874 0.00122 38 2S -0.00010 0.00191 0.04456 -0.02185 -0.00002 39 2PX -0.00004 -0.00014 0.00027 -0.00018 -0.00009 40 2PY -0.00005 0.00022 -0.00014 -0.00023 -0.00002 41 2PZ -0.00004 -0.00027 0.00006 -0.00010 0.00002 42 3S -0.00138 0.00529 -0.01277 0.01279 0.00008 43 3PX -0.00078 0.00198 -0.00147 0.00201 0.00007 44 3PY 0.00026 -0.00129 -0.00006 0.00273 -0.00005 45 3PZ -0.00074 0.00196 -0.00111 0.00173 -0.00006 46 4XX -0.00003 -0.00057 -0.00848 0.00386 -0.00005 47 4YY 0.00006 -0.00067 -0.00845 0.00348 -0.00006 48 4ZZ -0.00002 -0.00064 -0.00838 0.00379 -0.00011 49 4XY 0.00003 0.00006 -0.00010 0.00011 0.00000 50 4XZ 0.00003 -0.00006 0.00019 -0.00010 -0.00002 51 4YZ 0.00000 0.00012 -0.00007 0.00009 -0.00004 52 7 H 1S -0.00004 -0.00009 -0.00036 0.00014 0.00003 53 2S -0.00004 0.00041 0.00155 -0.00026 -0.00011 54 8 C 1S -0.01881 0.99158 -0.04408 0.01999 -0.00013 55 2S -0.00136 0.05008 -0.00257 0.00106 -0.00021 56 2PX -0.00010 0.00032 0.00025 -0.00006 -0.00002 57 2PY -0.00016 0.00015 -0.00018 0.00004 -0.00004 58 2PZ -0.00002 -0.00013 0.00017 -0.00004 0.00002 59 3S 0.00303 -0.01793 0.00482 -0.00365 0.00078 60 3PX 0.00028 -0.00067 -0.00117 0.00059 0.00046 61 3PY 0.00145 -0.00188 0.00143 -0.00135 0.00025 62 3PZ -0.00018 0.00114 -0.00085 0.00039 -0.00015 63 4XX 0.00002 -0.00927 0.00023 -0.00007 0.00003 64 4YY 0.00002 -0.00896 0.00031 -0.00007 -0.00007 65 4ZZ 0.00003 -0.00907 0.00028 -0.00010 -0.00007 66 4XY 0.00002 -0.00021 0.00003 -0.00002 0.00004 67 4XZ 0.00005 0.00024 -0.00011 0.00014 -0.00002 68 4YZ -0.00003 0.00000 0.00007 -0.00006 -0.00004 69 9 H 1S 0.00000 -0.00021 -0.00002 -0.00001 -0.00002 70 2S 0.00035 0.00232 0.00011 -0.00007 0.00000 71 10 H 1S -0.00019 0.00005 -0.00009 0.00010 -0.00008 72 2S -0.00074 0.00291 -0.00026 0.00034 -0.00007 73 11 C 1S -0.00010 0.00005 -0.00147 -0.00143 0.87018 74 2S -0.00081 0.00021 -0.00014 -0.00027 0.04351 75 2PX 0.00001 -0.00003 0.00011 0.00019 -0.00030 76 2PY -0.00007 0.00003 0.00005 0.00000 0.00021 77 2PZ -0.00001 0.00000 0.00001 0.00009 0.00016 78 3S 0.00393 -0.00124 -0.00020 0.00112 -0.01230 79 3PX -0.00173 0.00084 -0.00012 -0.00103 0.00100 80 3PY 0.00087 0.00010 0.00008 -0.00072 -0.00058 81 3PZ 0.00074 -0.00030 0.00010 -0.00101 -0.00038 82 4XX 0.00003 0.00000 -0.00002 -0.00004 -0.00833 83 4YY -0.00023 0.00010 -0.00003 -0.00005 -0.00793 84 4ZZ -0.00019 0.00001 -0.00008 -0.00012 -0.00810 85 4XY -0.00011 -0.00005 -0.00003 0.00004 0.00009 86 4XZ -0.00010 0.00001 0.00001 0.00005 0.00012 87 4YZ 0.00003 0.00003 -0.00003 -0.00005 -0.00002 88 12 H 1S -0.00022 0.00009 0.00000 0.00008 -0.00014 89 2S -0.00064 0.00003 0.00006 0.00075 0.00236 90 13 H 1S -0.00031 0.00011 -0.00005 -0.00030 -0.00008 91 2S -0.00022 0.00002 0.00009 -0.00003 0.00231 92 14 C 1S 0.00004 -0.00012 -0.00158 -0.00014 0.47774 93 2S 0.00023 -0.00079 -0.00024 0.00010 0.02348 94 2PX -0.00003 0.00003 0.00020 -0.00008 -0.00018 95 2PY -0.00004 0.00007 -0.00005 -0.00002 -0.00035 96 2PZ 0.00000 -0.00001 0.00006 -0.00006 0.00008 97 3S -0.00135 0.00380 0.00049 -0.00097 -0.00307 98 3PX 0.00088 -0.00174 -0.00067 0.00066 0.00028 99 3PY -0.00015 -0.00071 0.00047 -0.00068 0.00176 100 3PZ -0.00032 0.00071 -0.00055 0.00084 -0.00006 101 4XX 0.00000 0.00005 -0.00005 0.00003 -0.00469 102 4YY 0.00010 -0.00025 -0.00005 0.00001 -0.00463 103 4ZZ 0.00001 -0.00019 -0.00014 0.00004 -0.00456 104 4XY 0.00006 0.00008 -0.00001 0.00006 -0.00008 105 4XZ 0.00001 -0.00009 0.00004 -0.00003 0.00006 106 4YZ -0.00003 -0.00002 0.00005 -0.00002 0.00002 107 15 H 1S 0.00012 -0.00031 -0.00022 0.00020 -0.00015 108 2S 0.00003 -0.00021 0.00007 0.00007 0.00128 109 16 H 1S 0.00010 -0.00022 0.00006 -0.00006 -0.00018 110 2S 0.00005 -0.00065 0.00051 -0.00054 0.00131 6 7 8 9 10 O O O O O Eigenvalues -- -10.17228 -0.80565 -0.74155 -0.72013 -0.61621 1 1 C 1S 0.00013 -0.09285 0.01932 -0.13060 -0.10190 2 2S 0.00051 0.17383 -0.03828 0.25144 0.20093 3 2PX -0.00005 -0.03383 0.04013 -0.03748 0.04073 4 2PY -0.00002 -0.04350 0.01228 -0.01049 0.04497 5 2PZ 0.00002 -0.03478 0.01629 -0.03598 0.06169 6 3S -0.00245 0.14077 -0.02829 0.22961 0.18955 7 3PX -0.00058 0.00047 0.00979 0.00204 0.02086 8 3PY 0.00073 -0.01367 0.00258 -0.00230 0.01525 9 3PZ 0.00043 -0.00370 0.00127 0.00027 0.02118 10 4XX -0.00002 -0.00414 0.00172 -0.00604 -0.00813 11 4YY 0.00011 0.00084 -0.00033 0.00015 0.00336 12 4ZZ 0.00012 -0.00153 -0.00005 -0.00133 -0.00175 13 4XY 0.00011 0.00389 -0.00352 0.00392 -0.00116 14 4XZ 0.00004 0.00682 -0.00329 0.00857 0.00318 15 4YZ -0.00006 0.00180 -0.00109 -0.00062 -0.00714 16 2 H 1S 0.00012 0.04964 -0.00079 0.07128 0.10600 17 2S 0.00018 0.00784 0.00292 0.00642 0.04725 18 3 H 1S 0.00005 0.04138 -0.00635 0.08327 0.09968 19 2S 0.00017 0.00806 -0.00173 0.02007 0.04027 20 4 C 1S -0.00017 -0.11919 0.05787 -0.08344 0.07838 21 2S 0.00010 0.22944 -0.11289 0.16683 -0.15679 22 2PX 0.00002 0.03962 0.00115 0.05519 0.08136 23 2PY 0.00002 -0.02986 0.02152 0.09762 0.11231 24 2PZ 0.00003 0.03194 -0.00663 0.04405 0.09487 25 3S 0.00021 0.14696 -0.07989 0.10119 -0.13772 26 3PX 0.00032 -0.00095 0.00282 -0.00705 0.02290 27 3PY 0.00024 -0.00265 0.00428 0.03045 0.02556 28 3PZ 0.00022 -0.00473 0.00145 -0.01440 0.03102 29 4XX 0.00002 -0.00598 0.00463 -0.00079 0.00693 30 4YY 0.00004 0.00410 -0.00275 -0.00834 -0.00489 31 4ZZ 0.00004 -0.00455 0.00219 0.00050 0.00454 32 4XY 0.00002 0.00128 -0.00050 0.00410 0.00325 33 4XZ -0.00001 0.00810 -0.00346 0.00833 -0.00103 34 4YZ -0.00003 -0.00023 0.00067 0.00302 0.00464 35 5 H 1S 0.00001 0.05241 -0.03248 0.05004 -0.08452 36 2S 0.00008 0.00466 -0.00724 0.00342 -0.03394 37 6 C 1S 0.00077 -0.11896 0.06084 0.08197 0.07762 38 2S -0.00013 0.22902 -0.11885 -0.16396 -0.15528 39 2PX -0.00008 0.04223 -0.00290 -0.04445 0.06910 40 2PY 0.00001 0.02567 -0.01783 0.10367 -0.12165 41 2PZ -0.00002 0.03193 -0.00832 -0.04373 0.09478 42 3S -0.00022 0.14688 -0.08309 -0.09923 -0.13657 43 3PX -0.00031 -0.00063 0.00282 0.01016 0.01999 44 3PY 0.00029 0.00284 -0.00341 0.02967 -0.02818 45 3PZ -0.00031 -0.00469 0.00203 0.01446 0.03075 46 4XX -0.00005 -0.00612 0.00468 0.00152 0.00616 47 4YY -0.00009 0.00424 -0.00248 0.00756 -0.00420 48 4ZZ -0.00011 -0.00455 0.00217 -0.00053 0.00452 49 4XY 0.00002 0.00000 -0.00020 0.00494 -0.00462 50 4XZ -0.00001 0.00805 -0.00380 -0.00784 -0.00149 51 4YZ -0.00007 -0.00059 -0.00016 0.00393 -0.00454 52 7 H 1S 0.00001 0.05231 -0.03416 -0.04912 -0.08390 53 2S -0.00018 0.00466 -0.00725 -0.00315 -0.03377 54 8 C 1S -0.00020 -0.09214 0.02446 0.13005 -0.10234 55 2S -0.00074 0.17261 -0.04801 -0.25039 0.20186 56 2PX 0.00004 -0.02905 0.03898 0.03476 0.03507 57 2PY -0.00006 0.04696 -0.01711 -0.01441 -0.04888 58 2PZ -0.00001 -0.03459 0.01774 0.03569 0.06076 59 3S 0.00340 0.13919 -0.03722 -0.22834 0.19006 60 3PX 0.00105 0.00172 0.00905 -0.00262 0.01863 61 3PY 0.00100 0.01348 -0.00376 -0.00215 -0.01728 62 3PZ -0.00060 -0.00362 0.00119 -0.00034 0.02094 63 4XX 0.00005 -0.00481 0.00252 0.00664 -0.00781 64 4YY -0.00020 0.00154 -0.00096 -0.00079 0.00301 65 4ZZ -0.00019 -0.00154 0.00002 0.00135 -0.00176 66 4XY 0.00014 -0.00321 0.00327 0.00301 0.00247 67 4XZ -0.00006 0.00661 -0.00341 -0.00856 0.00407 68 4YZ -0.00009 -0.00251 0.00144 0.00026 0.00676 69 9 H 1S -0.00006 0.04096 -0.00956 -0.08298 0.09988 70 2S -0.00017 0.00802 -0.00240 -0.02007 0.04033 71 10 H 1S -0.00020 0.04927 -0.00354 -0.07136 0.10600 72 2S -0.00026 0.00792 0.00288 -0.00659 0.04725 73 11 C 1S -0.47819 -0.05315 -0.14841 -0.01787 0.02398 74 2S -0.02463 0.10011 0.28391 0.03170 -0.04887 75 2PX 0.00020 -0.01457 0.00546 -0.00996 -0.01593 76 2PY 0.00037 -0.02434 -0.08928 0.02828 0.03979 77 2PZ -0.00009 0.00332 0.00080 0.00389 0.02227 78 3S 0.01339 0.07430 0.22721 0.03951 -0.03896 79 3PX -0.00130 -0.00378 -0.00095 -0.00762 -0.00645 80 3PY -0.00236 -0.00025 -0.00255 0.00361 0.00852 81 3PZ 0.00045 0.00206 0.00295 0.00218 0.00888 82 4XX 0.00440 -0.00290 -0.01343 0.00019 0.00315 83 4YY 0.00383 0.00201 0.00719 -0.00217 -0.00187 84 4ZZ 0.00425 -0.00106 -0.00245 0.00060 0.00117 85 4XY 0.00002 0.00066 0.00192 -0.00108 -0.00078 86 4XZ -0.00008 0.00130 0.00537 0.00035 -0.00240 87 4YZ -0.00002 -0.00013 -0.00043 0.00030 0.00071 88 12 H 1S -0.00011 0.02745 0.08118 0.01844 -0.00182 89 2S -0.00126 0.00404 0.01650 0.00685 0.00209 90 13 H 1S -0.00013 0.02906 0.07697 0.01908 -0.01508 91 2S -0.00123 0.00487 0.01486 0.00623 -0.00514 92 14 C 1S 0.87042 -0.05273 -0.14743 0.02394 0.02578 93 2S 0.04411 0.09938 0.28217 -0.04345 -0.05231 94 2PX -0.00031 -0.01195 0.01401 0.01140 -0.01926 95 2PY 0.00023 0.02604 0.08944 0.02315 -0.03577 96 2PZ 0.00016 0.00331 0.00101 -0.00357 0.02176 97 3S -0.01779 0.07360 0.22461 -0.04888 -0.04221 98 3PX 0.00145 -0.00368 -0.00043 0.00777 -0.00707 99 3PY -0.00183 0.00077 0.00265 0.00255 -0.00689 100 3PZ -0.00058 0.00200 0.00278 -0.00223 0.00863 101 4XX -0.00819 -0.00302 -0.01361 0.00030 0.00329 102 4YY -0.00750 0.00214 0.00744 0.00199 -0.00181 103 4ZZ -0.00794 -0.00106 -0.00247 -0.00051 0.00104 104 4XY 0.00005 -0.00012 0.00037 -0.00081 0.00021 105 4XZ 0.00013 0.00133 0.00540 -0.00060 -0.00253 106 4YZ -0.00002 0.00002 -0.00006 0.00034 -0.00044 107 15 H 1S 0.00006 0.02878 0.07602 -0.02234 -0.01678 108 2S 0.00226 0.00483 0.01457 -0.00697 -0.00575 109 16 H 1S 0.00001 0.02715 0.08024 -0.02182 -0.00382 110 2S 0.00232 0.00406 0.01624 -0.00767 0.00142 11 12 13 14 15 O O O O O Eigenvalues -- -0.57858 -0.51854 -0.48763 -0.46350 -0.42642 1 1 C 1S 0.00758 -0.06024 -0.01374 0.00806 0.00780 2 2S -0.01793 0.12371 0.03024 -0.01610 -0.02017 3 2PX 0.07684 0.10389 0.00185 0.07195 0.15924 4 2PY 0.01323 0.06828 0.21697 0.04611 0.02229 5 2PZ 0.03794 0.15353 -0.07640 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45 3PZ 0.28294 46 4XX -0.01196 47 4YY 0.00124 48 4ZZ -0.00440 49 4XY 0.00825 50 4XZ 0.00571 51 4YZ 0.00944 52 7 H 1S 0.53257 53 2S 0.34710 54 8 C 1S 1.99219 55 2S 0.70238 56 2PX 0.60801 57 2PY 0.74040 58 2PZ 0.70151 59 3S 0.61621 60 3PX 0.36905 61 3PY 0.28872 62 3PZ 0.31666 63 4XX -0.01571 64 4YY 0.01182 65 4ZZ 0.00101 66 4XY 0.00390 67 4XZ 0.00557 68 4YZ 0.00540 69 9 H 1S 0.53201 70 2S 0.32446 71 10 H 1S 0.53113 72 2S 0.30987 73 11 C 1S 1.99211 74 2S 0.69782 75 2PX 0.59231 76 2PY 0.75502 77 2PZ 0.70801 78 3S 0.59352 79 3PX 0.40535 80 3PY 0.22420 81 3PZ 0.32123 82 4XX -0.02055 83 4YY 0.00338 84 4ZZ 0.00522 85 4XY 0.00688 86 4XZ 0.00301 87 4YZ 0.01342 88 12 H 1S 0.53105 89 2S 0.32438 90 13 H 1S 0.52976 91 2S 0.31680 92 14 C 1S 1.99210 93 2S 0.69798 94 2PX 0.58958 95 2PY 0.75745 96 2PZ 0.70821 97 3S 0.59276 98 3PX 0.40998 99 3PY 0.22004 100 3PZ 0.32084 101 4XX -0.02110 102 4YY 0.00405 103 4ZZ 0.00524 104 4XY 0.00655 105 4XZ 0.00277 106 4YZ 0.01360 107 15 H 1S 0.52974 108 2S 0.31708 109 16 H 1S 0.53118 110 2S 0.32495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115446 0.371856 0.363136 0.589588 -0.059486 -0.040853 2 H 0.371856 0.564933 -0.045769 -0.027101 0.005366 -0.014535 3 H 0.363136 -0.045769 0.569909 -0.025568 -0.006960 0.005128 4 C 0.589588 -0.027101 -0.025568 4.785426 0.368732 0.530282 5 H -0.059486 0.005366 -0.006960 0.368732 0.615647 -0.043928 6 C -0.040853 -0.014535 0.005128 0.530282 -0.043928 4.782263 7 H 0.006709 0.000031 -0.000163 -0.044020 -0.007158 0.368633 8 C -0.031294 0.006741 0.000374 -0.041130 0.006716 0.590098 9 H 0.000368 -0.000131 -0.000005 0.005118 -0.000164 -0.025447 10 H 0.006772 0.006700 -0.000131 -0.014560 0.000033 -0.027174 11 C 0.061308 -0.016588 -0.004024 -0.024916 0.000249 -0.025545 12 H -0.009434 -0.004647 0.000334 0.000304 -0.000070 0.000731 13 H -0.009105 0.001323 -0.001396 -0.003334 0.000859 -0.000006 14 C -0.019305 -0.008449 0.001313 -0.026526 0.000023 -0.023551 15 H 0.000673 -0.000010 -0.000030 0.000043 -0.000030 -0.003131 16 H 0.000887 0.000629 -0.000029 0.000744 0.000007 0.000224 7 8 9 10 11 12 1 C 0.006709 -0.031294 0.000368 0.006772 0.061308 -0.009434 2 H 0.000031 0.006741 -0.000131 0.006700 -0.016588 -0.004647 3 H -0.000163 0.000374 -0.000005 -0.000131 -0.004024 0.000334 4 C -0.044020 -0.041130 0.005118 -0.014560 -0.024916 0.000304 5 H -0.007158 0.006716 -0.000164 0.000033 0.000249 -0.000070 6 C 0.368633 0.590098 -0.025447 -0.027174 -0.025545 0.000731 7 H 0.615590 -0.059403 -0.006947 0.005372 0.000032 0.000007 8 C -0.059403 5.113763 0.363245 0.371535 -0.018336 0.000878 9 H -0.006947 0.363245 0.569775 -0.045905 0.001227 -0.000027 10 H 0.005372 0.371535 -0.045905 0.564784 -0.008035 0.000580 11 C 0.000032 -0.018336 0.001227 -0.008035 5.031388 0.378392 12 H 0.000007 0.000878 -0.000027 0.000580 0.378392 0.574888 13 H -0.000031 0.000678 -0.000027 -0.000007 0.383306 -0.044748 14 C 0.000259 0.060791 -0.003721 -0.015674 0.613728 -0.038528 15 H 0.000820 -0.008488 -0.001288 0.001190 -0.032561 0.004910 16 H -0.000068 -0.009051 0.000396 -0.004483 -0.038698 -0.008141 13 14 15 16 1 C -0.009105 -0.019305 0.000673 0.000887 2 H 0.001323 -0.008449 -0.000010 0.000629 3 H -0.001396 0.001313 -0.000030 -0.000029 4 C -0.003334 -0.026526 0.000043 0.000744 5 H 0.000859 0.000023 -0.000030 0.000007 6 C -0.000006 -0.023551 -0.003131 0.000224 7 H -0.000031 0.000259 0.000820 -0.000068 8 C 0.000678 0.060791 -0.008488 -0.009051 9 H -0.000027 -0.003721 -0.001288 0.000396 10 H -0.000007 -0.015674 0.001190 -0.004483 11 C 0.383306 0.613728 -0.032561 -0.038698 12 H -0.044748 -0.038528 0.004910 -0.008141 13 H 0.554670 -0.032549 -0.007983 0.004917 14 C -0.032549 5.030398 0.383243 0.378591 15 H -0.007983 0.383243 0.554251 -0.044794 16 H 0.004917 0.378591 -0.044794 0.575000 Mulliken charges: 1 1 C -0.347265 2 H 0.159651 3 H 0.143880 4 C -0.073081 5 H 0.120164 6 C -0.073189 7 H 0.120338 8 C -0.347116 9 H 0.143533 10 H 0.159003 11 C -0.300929 12 H 0.144569 13 H 0.153434 14 C -0.300043 15 H 0.153184 16 H 0.143868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043735 4 C 0.047083 6 C 0.047148 8 C -0.044580 11 C -0.002926 14 C -0.002991 Electronic spatial extent (au): = 591.8581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2340 Y= -0.0020 Z= 0.0842 Tot= 0.2487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7417 YY= -35.2362 ZZ= -36.8816 XY= 0.3484 XZ= 3.2512 YZ= -0.1648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7885 YY= 2.7170 ZZ= 1.0716 XY= 0.3484 XZ= 3.2512 YZ= -0.1648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4644 YYY= -0.2483 ZZZ= 0.1972 XYY= 1.6882 XXY= 0.3556 XXZ= -1.2132 XZZ= 0.7518 YZZ= -0.0283 YYZ= -0.8182 XYZ= 0.0134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.9161 YYYY= -310.5732 ZZZZ= -106.1009 XXXY= 1.5875 XXXZ= 17.7517 YYYX= 1.4878 YYYZ= -0.7405 ZZZX= 4.6736 ZZZY= -0.2412 XXYY= -117.8364 XXZZ= -79.1182 YYZZ= -72.1247 XXYZ= -0.3513 YYXZ= 4.9649 ZZXY= 0.0916 N-N= 2.276163336229D+02 E-N=-9.975043083778D+02 KE= 2.324130702649D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.183584 15.881902 2 O -10.183243 15.881653 3 O -10.175510 15.878234 4 O -10.175015 15.884675 5 O -10.173178 15.876602 6 O -10.172281 15.887481 7 O -0.805648 1.444533 8 O -0.741552 1.553302 9 O -0.720126 1.533868 10 O -0.616212 1.359441 11 O -0.578581 1.288476 12 O -0.518537 1.313122 13 O -0.487626 0.932090 14 O -0.463502 0.970857 15 O -0.426416 1.224730 16 O -0.409180 1.263186 17 O -0.405238 1.159025 18 O -0.367956 1.139028 19 O -0.345008 1.209726 20 O -0.336549 0.996179 21 O -0.335255 1.147642 22 O -0.224427 1.162206 23 O -0.214166 1.218578 24 V -0.006533 1.350524 25 V 0.031738 1.395866 26 V 0.093013 0.946088 27 V 0.107174 0.885642 28 V 0.128018 1.543496 29 V 0.141200 1.090175 30 V 0.143272 0.886382 31 V 0.159610 1.010202 32 V 0.171163 1.041927 33 V 0.200706 1.239041 34 V 0.205745 0.997075 35 V 0.235755 1.181994 36 V 0.249929 1.067969 37 V 0.308088 1.326553 38 V 0.339613 1.268926 39 V 0.362264 1.457830 40 V 0.445235 1.404822 41 V 0.464672 1.515527 42 V 0.503779 1.591363 43 V 0.523770 1.640699 44 V 0.562674 1.856945 45 V 0.563876 1.940546 46 V 0.577200 1.722904 47 V 0.615809 1.800849 48 V 0.628262 2.477192 49 V 0.647126 2.089770 50 V 0.653849 2.143317 51 V 0.687767 2.218131 52 V 0.689489 2.025796 53 V 0.741942 2.543010 54 V 0.757675 2.698150 55 V 0.831283 2.613315 56 V 0.856548 2.623956 57 V 0.866762 2.514731 58 V 0.873924 2.994883 59 V 0.882951 2.961974 60 V 0.887944 2.950421 61 V 0.897231 2.599335 62 V 0.943360 2.773778 63 V 0.961533 2.688581 64 V 0.975021 2.607873 65 V 0.997045 2.668615 66 V 1.040589 2.269328 67 V 1.076331 2.322760 68 V 1.113641 2.292196 69 V 1.119061 2.315733 70 V 1.174915 2.481503 71 V 1.244516 2.222600 72 V 1.265326 2.342328 73 V 1.400499 2.561050 74 V 1.430035 2.526258 75 V 1.499217 2.687247 76 V 1.566401 2.670107 77 V 1.613919 2.793814 78 V 1.624242 2.767055 79 V 1.673161 2.791262 80 V 1.719992 2.910796 81 V 1.850360 3.032408 82 V 1.893880 3.065290 83 V 1.920417 3.303772 84 V 1.970075 3.221888 85 V 1.975486 3.214057 86 V 1.995335 3.312025 87 V 2.035518 3.453718 88 V 2.071849 3.290822 89 V 2.113205 3.457059 90 V 2.122782 3.587723 91 V 2.215983 3.526594 92 V 2.226920 3.506060 93 V 2.257647 3.567802 94 V 2.293917 3.612808 95 V 2.300593 3.540573 96 V 2.455286 3.732708 97 V 2.569178 4.139087 98 V 2.569519 4.067679 99 V 2.608823 4.009338 100 V 2.641596 4.419708 101 V 2.730145 4.670422 102 V 2.754078 4.255373 103 V 2.882582 4.784213 104 V 3.072344 4.818508 105 V 4.136349 10.162452 106 V 4.238340 10.382212 107 V 4.270651 10.148781 108 V 4.314498 10.346652 109 V 4.428671 10.454657 110 V 4.525500 10.229817 Total kinetic energy from orbitals= 2.324130702649D+02 1|1| IMPERIAL COLLEGE-CHWS-277|SP|RB3LYP|6-31G(d)|C6H10|WJB115|26-Jan- 2018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,0,-2.66253868,1.84210524,0.| H,0,-3.04631768,2.26068424,0.924234|H,0,-2.82601268,0.77615524,-0.0866 13|C,0,-1.81209668,2.50691824,-0.81652|H,0,-1.27085368,1.98689924,-1.6 07376|C,0,-1.73498068,3.94988524,-0.818606|H,0,-1.14080268,4.40664824, -1.610679|C,0,-2.50758868,4.70434624,-0.003567|H,0,-2.55962468,5.78084 324,-0.095077|H,0,-2.93952968,4.33172724,0.918679|C,0,-4.57143768,2.68 593424,-0.769301|H,0,-5.04212568,2.12993624,0.03136|H,0,-4.37327568,2. 09938124,-1.657907|C,0,-4.50727968,4.03642724,-0.771187|H,0,-4.2482476 8,4.59986724,-1.658651|H,0,-4.91607868,4.63749624,0.030333||Version=EM 64W-G09RevD.01|State=1-A|HF=-234.5345026|RMSD=4.769e-009|Dipole=-0.092 0795,0.0007809,0.0331412|Quadrupole=-2.8166886,2.0199884,0.7967002,0.2 590501,-2.4171511,0.1225117|PG=C01 [X(C6H10)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 18:46:55 2018.