Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6332. 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 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 1\FINAL FIL ES\exercise1_ts_energy_mos.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; ----------------------- exercise1_ts_energy_mos ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4946 0.79137 0. C -0.47858 -2.02905 -0.00034 C 0.39795 -1.31932 -0.79507 C 0.39004 0.09171 -0.79491 H -0.61393 1.86122 -0.1086 H -0.58656 -3.1 -0.10959 H 0.98703 -1.83325 -1.55419 H 0.97323 0.61243 -1.55393 H -0.80729 0.41972 0.97089 H -0.79624 -1.66108 0.97027 C -2.32582 0.06323 -0.76384 C -2.31884 -1.31853 -0.76396 H -2.85684 0.61644 0.00068 H -2.84325 -1.87737 0.00094 H -2.16549 0.61626 -1.68152 H -2.15236 -1.86993 -1.68145 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494604 0.791367 0.000000 2 6 0 -0.478578 -2.029052 -0.000337 3 6 0 0.397951 -1.319315 -0.795068 4 6 0 0.390045 0.091710 -0.794913 5 1 0 -0.613927 1.861222 -0.108597 6 1 0 -0.586562 -3.099997 -0.109592 7 1 0 0.987030 -1.833254 -1.554187 8 1 0 0.973229 0.612433 -1.553927 9 1 0 -0.807289 0.419725 0.970887 10 1 0 -0.796236 -1.661079 0.970265 11 6 0 -2.325816 0.063232 -0.763841 12 6 0 -2.318840 -1.318532 -0.763960 13 1 0 -2.856841 0.616444 0.000676 14 1 0 -2.843250 -1.877373 0.000937 15 1 0 -2.165486 0.616262 -1.681520 16 1 0 -2.152356 -1.869927 -1.681447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820465 0.000000 3 C 2.425648 1.379720 0.000000 4 C 1.379859 2.425590 1.411047 0.000000 5 H 1.081952 3.894133 3.407485 2.147129 0.000000 6 H 3.893993 1.081906 2.147084 3.407407 4.961295 7 H 3.391072 2.144946 1.089683 2.153689 4.278077 8 H 2.145050 3.390992 2.153709 1.089660 2.483449 9 H 1.085593 2.654776 2.755986 2.158530 1.811239 10 H 2.654597 1.085532 2.158538 2.755973 3.688331 11 C 2.113521 2.893593 3.054721 2.716188 2.567621 12 C 2.891910 2.115307 2.716969 3.054144 3.667024 13 H 2.368705 3.557356 3.869631 3.383870 2.567504 14 H 3.555040 2.369532 3.383849 3.868444 4.354190 15 H 2.376977 3.559455 3.332186 2.755352 2.536010 16 H 3.557793 2.377601 2.755523 3.331331 4.331523 6 7 8 9 10 6 H 0.000000 7 H 2.483482 0.000000 8 H 4.277989 2.445726 0.000000 9 H 3.688441 3.830339 3.095491 0.000000 10 H 1.811226 3.095568 3.830327 2.080833 0.000000 11 C 3.668660 3.898237 3.436503 2.332872 2.884439 12 C 2.569553 3.437757 3.897485 2.883751 2.333066 13 H 4.356404 4.816011 4.133551 2.276109 3.220762 14 H 2.568982 4.134175 4.814795 3.219099 2.275224 15 H 4.332960 3.994333 3.141310 2.986401 3.754077 16 H 2.536831 3.142178 3.993451 3.753210 2.985675 11 12 13 14 15 11 C 0.000000 12 C 1.381782 0.000000 13 H 1.082828 2.149010 0.000000 14 H 2.149086 1.082763 2.493854 0.000000 15 H 1.083366 2.146826 1.818723 3.083544 0.000000 16 H 2.146903 1.083299 3.083485 1.818737 2.486224 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 0.371497 1.411782 0.509896 2 6 0 0.387527 -1.408636 0.509559 3 6 0 1.264055 -0.698898 -0.285172 4 6 0 1.256147 0.712127 -0.285017 5 1 0 0.252172 2.481637 0.401299 6 1 0 0.279545 -2.479582 0.400304 7 1 0 1.853135 -1.212836 -1.044291 8 1 0 1.839330 1.232851 -1.044031 9 1 0 0.058812 1.040140 1.480783 10 1 0 0.069869 -1.040664 1.480161 11 6 0 -1.459714 0.683644 -0.253945 12 6 0 -1.452736 -0.698120 -0.254064 13 1 0 -1.990740 1.236856 0.510572 14 1 0 -1.977145 -1.256961 0.510833 15 1 0 -1.299385 1.236675 -1.171624 16 1 0 -1.286251 -1.249514 -1.171551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991812 3.8669082 2.4559866 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.702027080491 2.667882242860 0.963563919497 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 0.702027080491 2.667882242860 0.963563919497 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 0.702027080491 2.667882242860 0.963563919497 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.702027080491 2.667882242860 0.963563919497 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.732320562384 -2.661937197510 0.962927081790 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 0.732320562384 -2.661937197510 0.962927081790 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 0.732320562384 -2.661937197510 0.962927081790 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.732320562384 -2.661937197510 0.962927081790 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.388718122852 -1.320725927753 -0.538896857524 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 C3 Shell 10 SP 3 bf 32 - 35 2.388718122852 -1.320725927753 -0.538896857524 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 C3 Shell 11 SP 1 bf 36 - 39 2.388718122852 -1.320725927753 -0.538896857524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.388718122852 -1.320725927753 -0.538896857524 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.373773580078 1.345724864425 -0.538603949974 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 14 SP 3 bf 47 - 50 2.373773580078 1.345724864425 -0.538603949974 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 15 SP 1 bf 51 - 54 2.373773580078 1.345724864425 -0.538603949974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.373773580078 1.345724864425 -0.538603949974 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.476535977294 4.689614825380 0.758345330644 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.476535977294 4.689614825380 0.758345330644 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.528263690867 -4.685730285165 0.756465053142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.528263690867 -4.685730285165 0.756465053142 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.501917694434 -2.291928063208 -1.973423869794 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.501917694434 -2.291928063208 -1.973423869794 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.475830013207 2.329750530822 -1.972932541000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.475830013207 2.329750530822 -1.972932541000 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.111139215085 1.965579675436 2.798274455476 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 0.111139215085 1.965579675436 2.798274455476 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.132032799367 -1.966569986556 2.797099045821 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 0.132032799367 -1.966569986556 2.797099045821 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.758459836744 1.291900836395 -0.479886379573 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 -2.758459836744 1.291900836395 -0.479886379573 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 -2.758459836744 1.291900836395 -0.479886379573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.758459836744 1.291900836395 -0.479886379573 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.745272829853 -1.319254682288 -0.480111256982 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 C12 Shell 34 SP 3 bf 89 - 92 -2.745272829853 -1.319254682288 -0.480111256982 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 C12 Shell 35 SP 1 bf 93 - 96 -2.745272829853 -1.319254682288 -0.480111256982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.745272829853 -1.319254682288 -0.480111256982 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.761953368981 2.337318365978 0.964841374363 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.761953368981 2.337318365978 0.964841374363 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.736262381251 -2.375312747478 0.965334592883 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.736262381251 -2.375312747478 0.965334592883 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.455481757818 2.336976575980 -2.214048367473 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 -2.455481757818 2.336976575980 -2.214048367473 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -2.430661957448 -2.361239707961 -2.213910417465 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 -2.430661957448 -2.361239707961 -2.213910417465 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 229.2786897353 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= 2.06D-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) = -234.541391591 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0096 ********************************************************************** 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 -- -10.18540 -10.18536 -10.17961 -10.17900 -10.17125 Alpha occ. eigenvalues -- -10.17076 -0.80665 -0.73960 -0.71515 -0.61640 Alpha occ. eigenvalues -- -0.57972 -0.51440 -0.48706 -0.46372 -0.41959 Alpha occ. eigenvalues -- -0.40552 -0.39954 -0.36718 -0.35183 -0.33847 Alpha occ. eigenvalues -- -0.33437 -0.22604 -0.21054 Alpha virt. eigenvalues -- 0.00473 0.02596 0.09396 0.11076 0.13668 Alpha virt. eigenvalues -- 0.14144 0.14608 0.15631 0.17528 0.20467 Alpha virt. eigenvalues -- 0.20498 0.23900 0.25124 0.29659 0.32934 Alpha virt. eigenvalues -- 0.36608 0.43168 0.47493 0.50742 0.51824 Alpha virt. eigenvalues -- 0.56251 0.56580 0.57791 0.61186 0.63290 Alpha virt. eigenvalues -- 0.64117 0.65187 0.68954 0.69692 0.75895 Alpha virt. eigenvalues -- 0.76320 0.82448 0.85017 0.86556 0.86618 Alpha virt. eigenvalues -- 0.87179 0.88494 0.89808 0.93932 0.96296 Alpha virt. eigenvalues -- 0.97063 0.99160 1.02603 1.07143 1.10235 Alpha virt. eigenvalues -- 1.13228 1.18738 1.26087 1.27680 1.40305 Alpha virt. eigenvalues -- 1.45837 1.50181 1.56749 1.63714 1.64412 Alpha virt. eigenvalues -- 1.72913 1.77017 1.80370 1.93458 1.94235 Alpha virt. eigenvalues -- 1.97419 1.97549 2.02717 2.05903 2.07443 Alpha virt. eigenvalues -- 2.09484 2.15031 2.20918 2.21862 2.23709 Alpha virt. eigenvalues -- 2.28199 2.29105 2.45371 2.54451 2.57899 Alpha virt. eigenvalues -- 2.61865 2.61967 2.70346 2.71672 2.87640 Alpha virt. eigenvalues -- 3.05732 4.14068 4.23926 4.28204 4.31150 Alpha virt. eigenvalues -- 4.44571 4.54438 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18540 -10.18536 -10.17961 -10.17900 -10.17125 1 1 C 1S 0.97081 0.20771 -0.00069 0.00066 -0.01497 2 2S 0.04918 0.01001 -0.00045 0.00067 -0.00100 3 2PX -0.00030 0.00003 -0.00002 0.00010 -0.00022 4 2PY -0.00025 0.00014 0.00004 -0.00001 0.00011 5 2PZ -0.00010 -0.00006 0.00000 0.00004 0.00014 6 3S -0.01935 -0.00082 0.00197 -0.00311 0.00266 7 3PX 0.00053 -0.00003 -0.00089 0.00097 0.00100 8 3PY 0.00251 -0.00123 -0.00059 0.00084 -0.00067 9 3PZ 0.00119 0.00011 -0.00033 0.00053 -0.00060 10 4XX -0.00891 -0.00210 0.00002 -0.00004 -0.00001 11 4YY -0.00863 -0.00202 -0.00011 0.00014 0.00010 12 4ZZ -0.00873 -0.00203 -0.00011 0.00013 0.00005 13 4XY -0.00022 -0.00003 0.00009 -0.00013 0.00002 14 4XZ -0.00022 -0.00010 0.00004 -0.00006 0.00007 15 4YZ -0.00006 0.00002 0.00006 -0.00007 -0.00005 16 2 C 1S -0.20795 0.97075 -0.00063 -0.00070 -0.01597 17 2S -0.01100 0.04896 -0.00040 -0.00069 -0.00105 18 2PX 0.00015 -0.00026 -0.00001 -0.00010 -0.00023 19 2PY -0.00022 0.00017 -0.00004 -0.00002 -0.00012 20 2PZ -0.00001 -0.00012 0.00000 -0.00003 0.00014 21 3S 0.00717 -0.01798 0.00175 0.00324 0.00294 22 3PX -0.00027 0.00049 -0.00083 -0.00104 0.00106 23 3PY 0.00214 -0.00178 0.00052 0.00087 0.00078 24 3PZ -0.00039 0.00112 -0.00029 -0.00055 -0.00063 25 4XX 0.00174 -0.00900 0.00002 0.00005 -0.00001 26 4YY 0.00169 -0.00870 -0.00011 -0.00015 0.00010 27 4ZZ 0.00172 -0.00879 -0.00010 -0.00014 0.00005 28 4XY -0.00006 0.00021 -0.00008 -0.00013 -0.00002 29 4XZ 0.00000 -0.00024 0.00004 0.00006 0.00008 30 4YZ -0.00004 0.00004 -0.00005 -0.00007 0.00006 31 3 C 1S -0.00418 0.02090 -0.00053 -0.00028 0.72297 32 2S -0.00021 0.00060 -0.00017 -0.00019 0.03584 33 2PX 0.00001 0.00015 0.00010 0.00006 -0.00023 34 2PY -0.00007 0.00019 -0.00001 0.00002 -0.00022 35 2PZ 0.00002 -0.00024 0.00001 -0.00003 0.00001 36 3S -0.00289 0.00547 0.00020 0.00009 -0.00813 37 3PX 0.00142 -0.00207 -0.00003 0.00021 0.00085 38 3PY 0.00032 -0.00107 -0.00003 0.00025 0.00072 39 3PZ -0.00128 0.00182 -0.00011 -0.00018 -0.00045 40 4XX 0.00005 -0.00035 -0.00004 -0.00002 -0.00691 41 4YY 0.00017 -0.00039 -0.00007 -0.00008 -0.00695 42 4ZZ 0.00006 -0.00039 -0.00012 -0.00008 -0.00686 43 4XY 0.00000 -0.00010 0.00000 -0.00002 0.00004 44 4XZ -0.00005 0.00008 0.00002 0.00000 -0.00013 45 4YZ -0.00003 0.00014 -0.00005 -0.00005 -0.00001 46 4 C 1S 0.02066 0.00472 -0.00055 0.00024 0.67983 47 2S 0.00063 0.00006 -0.00019 0.00018 0.03366 48 2PX 0.00014 0.00007 0.00011 -0.00005 -0.00022 49 2PY -0.00020 -0.00001 0.00001 0.00002 0.00023 50 2PZ -0.00023 -0.00009 0.00001 0.00003 0.00001 51 3S 0.00617 -0.00040 0.00021 -0.00008 -0.00711 52 3PX -0.00249 0.00045 -0.00001 -0.00021 0.00072 53 3PY 0.00108 0.00015 0.00001 0.00025 -0.00089 54 3PZ 0.00218 -0.00042 -0.00012 0.00017 -0.00034 55 4XX -0.00034 -0.00009 -0.00004 0.00002 -0.00652 56 4YY -0.00042 -0.00001 -0.00007 0.00008 -0.00657 57 4ZZ -0.00038 -0.00010 -0.00013 0.00008 -0.00647 58 4XY 0.00010 0.00004 0.00000 -0.00002 -0.00003 59 4XZ 0.00010 -0.00001 0.00002 0.00000 -0.00012 60 4YZ -0.00014 -0.00003 0.00006 -0.00005 0.00000 61 5 H 1S -0.00015 -0.00004 -0.00006 0.00008 -0.00003 62 2S 0.00218 0.00095 -0.00005 0.00022 0.00010 63 6 H 1S 0.00002 -0.00016 -0.00005 -0.00008 -0.00003 64 2S -0.00002 0.00238 -0.00004 -0.00022 0.00010 65 7 H 1S -0.00003 -0.00010 0.00003 0.00000 -0.00030 66 2S -0.00018 0.00035 -0.00017 -0.00012 0.00141 67 8 H 1S -0.00007 -0.00007 0.00003 0.00000 -0.00028 68 2S 0.00040 -0.00002 -0.00018 0.00011 0.00137 69 9 H 1S 0.00015 -0.00020 -0.00015 0.00018 -0.00006 70 2S 0.00315 -0.00012 -0.00016 0.00021 0.00000 71 10 H 1S -0.00024 0.00005 -0.00014 -0.00019 -0.00006 72 2S -0.00140 0.00283 -0.00015 -0.00022 -0.00002 73 11 C 1S 0.00063 0.00020 0.72539 -0.67808 0.00043 74 2S -0.00082 0.00007 0.03608 -0.03453 -0.00013 75 2PX 0.00005 0.00002 0.00022 -0.00023 -0.00017 76 2PY -0.00006 0.00005 0.00023 0.00031 0.00005 77 2PZ 0.00001 0.00000 0.00011 -0.00012 0.00005 78 3S 0.00465 -0.00061 -0.00893 0.01648 0.00025 79 3PX 0.00202 -0.00050 -0.00069 0.00143 0.00048 80 3PY 0.00065 0.00032 -0.00111 -0.00227 -0.00012 81 3PZ 0.00094 -0.00020 -0.00024 0.00054 -0.00025 82 4XX 0.00004 -0.00001 -0.00692 0.00624 -0.00005 83 4YY -0.00024 0.00003 -0.00674 0.00560 -0.00008 84 4ZZ -0.00018 -0.00004 -0.00670 0.00603 -0.00014 85 4XY 0.00007 0.00006 -0.00010 -0.00001 0.00002 86 4XZ 0.00012 0.00001 -0.00012 0.00012 -0.00002 87 4YZ 0.00002 0.00003 -0.00003 -0.00001 -0.00004 88 12 C 1S -0.00008 0.00064 0.67775 0.72570 0.00044 89 2S 0.00040 -0.00072 0.03366 0.03690 -0.00014 90 2PX 0.00000 0.00005 0.00021 0.00024 -0.00018 91 2PY -0.00007 0.00004 -0.00025 0.00029 -0.00005 92 2PZ -0.00001 0.00001 0.00010 0.00012 0.00005 93 3S -0.00245 0.00399 -0.00778 -0.01704 0.00031 94 3PX -0.00128 0.00164 -0.00060 -0.00145 0.00054 95 3PY -0.00004 -0.00071 0.00126 -0.00221 0.00016 96 3PZ -0.00056 0.00077 -0.00020 -0.00056 -0.00032 97 4XX -0.00003 0.00003 -0.00648 -0.00670 -0.00005 98 4YY 0.00012 -0.00021 -0.00634 -0.00605 -0.00008 99 4ZZ 0.00004 -0.00018 -0.00628 -0.00647 -0.00015 100 4XY -0.00002 -0.00009 0.00010 -0.00001 -0.00002 101 4XZ -0.00004 0.00011 -0.00011 -0.00013 -0.00002 102 4YZ -0.00002 -0.00003 0.00003 -0.00001 0.00005 103 13 H 1S -0.00025 0.00005 -0.00016 -0.00010 0.00003 104 2S -0.00058 -0.00009 0.00198 -0.00182 0.00032 105 14 H 1S 0.00015 -0.00021 -0.00016 0.00009 0.00003 106 2S 0.00015 -0.00056 0.00186 0.00195 0.00037 107 15 H 1S -0.00030 0.00005 -0.00012 -0.00013 -0.00014 108 2S -0.00020 -0.00004 0.00199 -0.00182 0.00000 109 16 H 1S 0.00017 -0.00026 -0.00013 0.00012 -0.00016 110 2S 0.00004 -0.00020 0.00186 0.00195 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.17076 -0.80665 -0.73960 -0.71515 -0.61640 1 1 C 1S -0.01548 -0.09026 0.02081 -0.12972 -0.10334 2 2S -0.00088 0.16851 -0.04175 0.25025 0.20429 3 2PX -0.00014 0.03154 -0.04638 0.03625 -0.03173 4 2PY 0.00009 -0.04290 0.01479 -0.00644 0.04724 5 2PZ 0.00008 -0.03070 0.01528 -0.02923 0.06180 6 3S 0.00453 0.13931 -0.02982 0.22986 0.19616 7 3PX 0.00116 -0.00068 -0.01130 -0.00082 -0.01670 8 3PY -0.00157 -0.01486 0.00366 -0.00128 0.01523 9 3PZ -0.00055 -0.00334 0.00075 0.00038 0.01980 10 4XX -0.00007 -0.00367 0.00206 -0.00587 -0.00885 11 4YY 0.00000 0.00106 -0.00069 0.00016 0.00279 12 4ZZ 0.00003 -0.00133 -0.00006 -0.00091 -0.00081 13 4XY 0.00003 -0.00382 0.00424 -0.00374 0.00145 14 4XZ 0.00017 -0.00594 0.00395 -0.00747 -0.00246 15 4YZ -0.00009 0.00188 -0.00116 -0.00081 -0.00722 16 2 C 1S 0.01461 -0.09022 0.02130 0.12966 -0.10338 17 2S 0.00082 0.16843 -0.04269 -0.25014 0.20437 18 2PX 0.00012 0.03107 -0.04625 -0.03602 -0.03117 19 2PY 0.00008 0.04327 -0.01535 -0.00685 -0.04759 20 2PZ -0.00007 -0.03069 0.01542 0.02921 0.06172 21 3S -0.00436 0.13921 -0.03067 -0.22974 0.19620 22 3PX -0.00108 -0.00083 -0.01123 0.00089 -0.01650 23 3PY -0.00154 0.01485 -0.00379 -0.00128 -0.01542 24 3PZ 0.00051 -0.00333 0.00074 -0.00039 0.01978 25 4XX 0.00006 -0.00375 0.00215 0.00594 -0.00882 26 4YY 0.00001 0.00114 -0.00077 -0.00023 0.00276 27 4ZZ -0.00003 -0.00133 -0.00005 0.00091 -0.00081 28 4XY 0.00003 0.00376 -0.00421 -0.00366 -0.00159 29 4XZ -0.00016 -0.00593 0.00395 0.00748 -0.00256 30 4YZ -0.00008 -0.00195 0.00120 -0.00073 0.00720 31 3 C 1S -0.68013 -0.11679 0.06724 0.07817 0.07740 32 2S -0.03442 0.22487 -0.13108 -0.15628 -0.15427 33 2PX 0.00027 -0.04224 0.00119 0.04946 -0.07517 34 2PY -0.00020 0.03338 -0.02711 0.09837 -0.11930 35 2PZ -0.00011 0.02881 -0.00677 -0.03918 0.08951 36 3S 0.01632 0.14308 -0.09337 -0.09409 -0.13636 37 3PX -0.00233 0.00046 -0.00259 -0.00664 -0.02046 38 3PY 0.00299 0.00157 -0.00358 0.03071 -0.02456 39 3PZ 0.00184 -0.00427 0.00182 0.01147 0.02808 40 4XX 0.00624 -0.00536 0.00504 0.00021 0.00678 41 4YY 0.00590 0.00404 -0.00291 0.00723 -0.00435 42 4ZZ 0.00618 -0.00523 0.00297 -0.00016 0.00527 43 4XY -0.00014 0.00032 0.00014 -0.00471 0.00439 44 4XZ 0.00015 -0.00784 0.00397 0.00809 0.00063 45 4YZ 0.00006 0.00012 -0.00072 0.00311 -0.00455 46 4 C 1S 0.72326 -0.11679 0.06696 -0.07836 0.07746 47 2S 0.03656 0.22487 -0.13054 0.15665 -0.15440 48 2PX -0.00028 -0.04189 0.00070 -0.05055 -0.07647 49 2PY -0.00019 -0.03385 0.02745 0.09770 0.11834 50 2PZ 0.00011 0.02880 -0.00662 0.03920 0.08952 51 3S -0.01679 0.14310 -0.09308 0.09436 -0.13647 52 3PX 0.00234 0.00047 -0.00259 0.00631 -0.02073 53 3PY 0.00297 -0.00157 0.00366 0.03076 0.02430 54 3PZ -0.00186 -0.00426 0.00177 -0.01147 0.02809 55 4XX -0.00665 -0.00535 0.00504 -0.00013 0.00687 56 4YY -0.00632 0.00404 -0.00294 -0.00731 -0.00443 57 4ZZ -0.00659 -0.00523 0.00297 0.00015 0.00528 58 4XY -0.00014 -0.00044 -0.00005 -0.00462 -0.00425 59 4XZ -0.00016 -0.00784 0.00394 -0.00814 0.00058 60 4YZ 0.00006 -0.00021 0.00077 0.00302 0.00455 61 5 H 1S 0.00000 0.04049 -0.00693 0.08521 0.09968 62 2S 0.00012 0.00814 -0.00239 0.02139 0.04020 63 6 H 1S -0.00001 0.04046 -0.00724 -0.08519 0.09970 64 2S -0.00012 0.00814 -0.00246 -0.02139 0.04021 65 7 H 1S 0.00025 0.05030 -0.03718 -0.04871 -0.07932 66 2S -0.00070 0.00403 -0.00784 -0.00496 -0.03102 67 8 H 1S -0.00027 0.05030 -0.03702 0.04882 -0.07938 68 2S 0.00079 0.00404 -0.00784 0.00499 -0.03103 69 9 H 1S -0.00015 0.04848 -0.00333 0.07284 0.10594 70 2S -0.00026 0.00687 0.00171 0.00850 0.04715 71 10 H 1S 0.00015 0.04846 -0.00359 -0.07284 0.10595 72 2S 0.00026 0.00687 0.00170 -0.00851 0.04716 73 11 C 1S 0.00017 -0.05859 -0.14322 -0.02615 0.02791 74 2S -0.00018 0.11078 0.27546 0.04719 -0.05714 75 2PX -0.00016 0.01413 -0.01604 0.01274 0.02345 76 2PY -0.00002 -0.02726 -0.08458 0.03157 0.04172 77 2PZ 0.00009 0.00346 -0.00178 0.00465 0.02568 78 3S 0.00111 0.08261 0.22276 0.05410 -0.04672 79 3PX 0.00107 0.00359 -0.00171 0.00878 0.00828 80 3PY -0.00063 -0.00082 -0.00430 0.00549 0.00940 81 3PZ -0.00111 0.00150 0.00197 0.00225 0.01034 82 4XX -0.00005 -0.00273 -0.01234 0.00046 0.00386 83 4YY -0.00007 0.00219 0.00702 -0.00292 -0.00208 84 4ZZ -0.00009 -0.00119 -0.00213 0.00068 0.00102 85 4XY -0.00005 -0.00053 -0.00127 0.00102 0.00080 86 4XZ -0.00003 -0.00128 -0.00521 -0.00037 0.00288 87 4YZ -0.00004 -0.00015 -0.00035 0.00035 0.00071 88 12 C 1S -0.00015 -0.05855 -0.14311 0.02670 0.02807 89 2S 0.00017 0.11070 0.27527 -0.04826 -0.05744 90 2PX 0.00015 0.01383 -0.01690 -0.01292 0.02385 91 2PY -0.00002 0.02744 0.08452 0.03107 -0.04128 92 2PZ -0.00008 0.00345 -0.00177 -0.00460 0.02563 93 3S -0.00109 0.08255 0.22250 -0.05498 -0.04700 94 3PX -0.00103 0.00358 -0.00177 -0.00881 0.00837 95 3PY -0.00063 0.00088 0.00429 0.00536 -0.00924 96 3PZ 0.00109 0.00150 0.00196 -0.00225 0.01033 97 4XX 0.00005 -0.00275 -0.01237 -0.00042 0.00387 98 4YY 0.00006 0.00221 0.00705 0.00291 -0.00208 99 4ZZ 0.00008 -0.00119 -0.00213 -0.00067 0.00101 100 4XY -0.00005 0.00048 0.00104 0.00097 -0.00073 101 4XZ 0.00003 -0.00129 -0.00521 0.00039 0.00289 102 4YZ -0.00004 0.00014 0.00030 0.00035 -0.00068 103 13 H 1S 0.00009 0.02976 0.08033 0.02377 -0.00655 104 2S 0.00075 0.00439 0.01679 0.00776 -0.00064 105 14 H 1S -0.00009 0.02974 0.08023 -0.02410 -0.00671 106 2S -0.00073 0.00440 0.01676 -0.00784 -0.00069 107 15 H 1S -0.00029 0.03141 0.07615 0.02420 -0.01967 108 2S -0.00017 0.00486 0.01541 0.00700 -0.00674 109 16 H 1S 0.00028 0.03139 0.07605 -0.02452 -0.01980 110 2S 0.00017 0.00486 0.01538 -0.00708 -0.00678 11 12 13 14 15 O O O O O Eigenvalues -- -0.57972 -0.51440 -0.48706 -0.46372 -0.41959 1 1 C 1S 0.01114 -0.05976 -0.01310 0.00713 0.00722 2 2S -0.02591 0.12271 0.02934 -0.01452 -0.01908 3 2PX -0.08171 -0.09484 0.00234 -0.06123 -0.15122 4 2PY 0.01519 0.07151 0.20982 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0.00000 0.00006 0.21401 104 2S -0.00001 0.00027 0.10808 0.14268 105 14 H 1S 0.00183 0.00236 -0.00001 -0.00111 0.21401 106 2S 0.00031 0.00056 -0.00111 -0.00573 0.10808 107 15 H 1S 0.00000 0.00009 -0.00053 -0.00844 0.00000 108 2S 0.00000 0.00039 -0.00806 -0.02440 0.00036 109 16 H 1S 0.00017 0.00325 0.00000 0.00036 -0.00053 110 2S 0.00000 0.00068 0.00036 0.00393 -0.00806 106 107 108 109 110 106 2S 0.14267 107 15 H 1S 0.00036 0.21360 108 2S 0.00393 0.10442 0.13255 109 16 H 1S -0.00845 -0.00002 -0.00117 0.21360 110 2S -0.02440 -0.00117 -0.00571 0.10440 0.13250 Gross orbital populations: 1 1 1 C 1S 1.99227 2 2S 0.69865 3 2PX 0.61183 4 2PY 0.72833 5 2PZ 0.70263 6 3S 0.62752 7 3PX 0.36300 8 3PY 0.29495 9 3PZ 0.31552 10 4XX -0.01454 11 4YY 0.01040 12 4ZZ 0.00325 13 4XY 0.00423 14 4XZ 0.00507 15 4YZ 0.00510 16 2 C 1S 1.99227 17 2S 0.69868 18 2PX 0.61070 19 2PY 0.72946 20 2PZ 0.70264 21 3S 0.62744 22 3PX 0.36357 23 3PY 0.29445 24 3PZ 0.31557 25 4XX -0.01465 26 4YY 0.01054 27 4ZZ 0.00323 28 4XY 0.00418 29 4XZ 0.00507 30 4YZ 0.00510 31 3 C 1S 1.99188 32 2S 0.70647 33 2PX 0.65291 34 2PY 0.74706 35 2PZ 0.67669 36 3S 0.49017 37 3PX 0.30989 38 3PY 0.19881 39 3PZ 0.29631 40 4XX -0.01100 41 4YY 0.00144 42 4ZZ -0.00655 43 4XY 0.00878 44 4XZ 0.00548 45 4YZ 0.00980 46 4 C 1S 1.99188 47 2S 0.70645 48 2PX 0.65303 49 2PY 0.74690 50 2PZ 0.67674 51 3S 0.49021 52 3PX 0.30906 53 3PY 0.19968 54 3PZ 0.29632 55 4XX -0.01101 56 4YY 0.00148 57 4ZZ -0.00655 58 4XY 0.00875 59 4XZ 0.00545 60 4YZ 0.00982 61 5 H 1S 0.53253 62 2S 0.32461 63 6 H 1S 0.53254 64 2S 0.32461 65 7 H 1S 0.53243 66 2S 0.34861 67 8 H 1S 0.53243 68 2S 0.34862 69 9 H 1S 0.53061 70 2S 0.31033 71 10 H 1S 0.53061 72 2S 0.31034 73 11 C 1S 1.99215 74 2S 0.69513 75 2PX 0.59244 76 2PY 0.74475 77 2PZ 0.70929 78 3S 0.60392 79 3PX 0.39563 80 3PY 0.22706 81 3PZ 0.32579 82 4XX -0.01803 83 4YY 0.00268 84 4ZZ 0.00543 85 4XY 0.00673 86 4XZ 0.00345 87 4YZ 0.01230 88 12 C 1S 1.99215 89 2S 0.69516 90 2PX 0.59188 91 2PY 0.74520 92 2PZ 0.70934 93 3S 0.60388 94 3PX 0.39625 95 3PY 0.22658 96 3PZ 0.32575 97 4XX -0.01813 98 4YY 0.00277 99 4ZZ 0.00544 100 4XY 0.00670 101 4XZ 0.00341 102 4YZ 0.01234 103 13 H 1S 0.53008 104 2S 0.32174 105 14 H 1S 0.53011 106 2S 0.32177 107 15 H 1S 0.52963 108 2S 0.31425 109 16 H 1S 0.52963 110 2S 0.31423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.116546 -0.034459 -0.043756 0.539324 0.362953 0.000523 2 C -0.034459 5.116532 0.539413 -0.043792 0.000525 0.362973 3 C -0.043756 0.539413 4.799310 0.581046 0.005484 -0.027002 4 C 0.539324 -0.043792 0.581046 4.799763 -0.027010 0.005483 5 H 0.362953 0.000525 0.005484 -0.027010 0.573614 -0.000010 6 H 0.000523 0.362973 -0.027002 0.005483 -0.000010 0.573561 7 H 0.006705 -0.060373 0.370663 -0.044179 -0.000155 -0.006791 8 H -0.060372 0.006706 -0.044163 0.370671 -0.006792 -0.000155 9 H 0.371153 0.006176 -0.013858 -0.027382 -0.043388 -0.000099 10 H 0.006186 0.371140 -0.027385 -0.013859 -0.000099 -0.043403 11 C 0.131953 -0.021657 -0.032704 -0.027317 -0.008407 0.001673 12 C -0.021756 0.131776 -0.027178 -0.032827 0.001683 -0.008360 13 H -0.014113 0.001326 0.001001 0.000705 0.000385 -0.000047 14 H 0.001327 -0.014077 0.000697 0.001004 -0.000047 0.000392 15 H -0.015247 0.001222 0.000690 -0.004114 -0.001551 -0.000046 16 H 0.001225 -0.015181 -0.004102 0.000696 -0.000047 -0.001543 7 8 9 10 11 12 1 C 0.006705 -0.060372 0.371153 0.006186 0.131953 -0.021756 2 C -0.060373 0.006706 0.006176 0.371140 -0.021657 0.131776 3 C 0.370663 -0.044163 -0.013858 -0.027385 -0.032704 -0.027178 4 C -0.044179 0.370671 -0.027382 -0.013859 -0.027317 -0.032827 5 H -0.000155 -0.006792 -0.043388 -0.000099 -0.008407 0.001683 6 H -0.006791 -0.000155 -0.000099 -0.043403 0.001673 -0.008360 7 H 0.616194 -0.007817 -0.000012 0.005110 0.000007 0.000973 8 H -0.007817 0.616178 0.005109 -0.000012 0.000973 0.000006 9 H -0.000012 0.005109 0.568735 0.007280 -0.022265 -0.009083 10 H 0.005110 -0.000012 0.007280 0.568668 -0.009049 -0.022191 11 C 0.000007 0.000973 -0.022265 -0.009049 5.050420 0.547174 12 C 0.000973 0.000006 -0.009083 -0.022191 0.547174 5.050519 13 H 0.000009 -0.000087 -0.004216 0.000826 0.375228 -0.037275 14 H -0.000087 0.000009 0.000831 -0.004212 -0.037296 0.375253 15 H -0.000017 0.000819 0.001960 -0.000003 0.383283 -0.033276 16 H 0.000816 -0.000017 -0.000003 0.001950 -0.033276 0.383287 13 14 15 16 1 C -0.014113 0.001327 -0.015247 0.001225 2 C 0.001326 -0.014077 0.001222 -0.015181 3 C 0.001001 0.000697 0.000690 -0.004102 4 C 0.000705 0.001004 -0.004114 0.000696 5 H 0.000385 -0.000047 -0.001551 -0.000047 6 H -0.000047 0.000392 -0.000046 -0.001543 7 H 0.000009 -0.000087 -0.000017 0.000816 8 H -0.000087 0.000009 0.000819 -0.000017 9 H -0.004216 0.000831 0.001960 -0.000003 10 H 0.000826 -0.004212 -0.000003 0.001950 11 C 0.375228 -0.037296 0.383283 -0.033276 12 C -0.037275 0.375253 -0.033276 0.383287 13 H 0.572838 -0.007969 -0.041432 0.004649 14 H -0.007969 0.572831 0.004650 -0.041433 15 H -0.041432 0.004650 0.554994 -0.008056 16 H 0.004649 -0.041433 -0.008056 0.554900 Mulliken charges: 1 1 C -0.348191 2 C -0.348249 3 C -0.078155 4 C -0.078215 5 H 0.142863 6 H 0.142850 7 H 0.118954 8 H 0.118943 9 H 0.159058 10 H 0.159051 11 C -0.298739 12 C -0.298725 13 H 0.148171 14 H 0.148126 15 H 0.156123 16 H 0.156134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046270 2 C -0.046348 3 C 0.040799 4 C 0.040729 11 C 0.005555 12 C 0.005535 Electronic spatial extent (au): = 579.5964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4835 Y= -0.0019 Z= 0.0609 Tot= 0.4873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0576 YY= -35.5193 ZZ= -36.9774 XY= -0.0314 XZ= -2.7818 YZ= -0.0147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2062 YY= 2.3322 ZZ= 0.8740 XY= -0.0314 XZ= -2.7818 YZ= -0.0147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0906 YYY= -0.0237 ZZZ= 0.4367 XYY= -1.4279 XXY= 0.0232 XXZ= -1.3525 XZZ= -0.9365 YZZ= -0.0044 YYZ= -1.2261 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.2445 YYYY= -308.0948 ZZZZ= -105.3031 XXXY= -0.1504 XXXZ= -16.2777 YYYX= -0.1233 YYYZ= -0.0709 ZZZX= -3.3205 ZZZY= -0.0180 XXYY= -114.3173 XXZZ= -76.8958 YYZZ= -71.4228 XXYZ= -0.0335 YYXZ= -4.6726 ZZXY= -0.0046 N-N= 2.292786897353D+02 E-N=-1.000762978078D+03 KE= 2.323019050690D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185398 15.884450 2 O -10.185362 15.883134 3 O -10.179609 15.878153 4 O -10.179004 15.889232 5 O -10.171252 15.876299 6 O -10.170757 15.885915 7 O -0.806646 1.423174 8 O -0.739605 1.534020 9 O -0.715151 1.495362 10 O -0.616403 1.375930 11 O -0.579721 1.306177 12 O -0.514400 1.307159 13 O -0.487057 0.927912 14 O -0.463718 0.955471 15 O -0.419588 1.223867 16 O -0.405522 1.251557 17 O -0.399544 1.139085 18 O -0.367177 1.132865 19 O -0.351828 1.146584 20 O -0.338466 1.083640 21 O -0.334370 1.176042 22 O -0.226039 1.163170 23 O -0.210539 1.211754 24 V 0.004728 1.408374 25 V 0.025963 1.408490 26 V 0.093961 0.949197 27 V 0.110757 0.889412 28 V 0.136681 1.450020 29 V 0.141444 0.879322 30 V 0.146083 1.248390 31 V 0.156311 1.002413 32 V 0.175277 1.053580 33 V 0.204672 0.991880 34 V 0.204980 1.213860 35 V 0.238997 1.035383 36 V 0.251244 1.190209 37 V 0.296595 1.373564 38 V 0.329336 1.288276 39 V 0.366079 1.481790 40 V 0.431682 1.405808 41 V 0.474933 1.543900 42 V 0.507415 1.617589 43 V 0.518242 1.623945 44 V 0.562508 1.878154 45 V 0.565799 1.960819 46 V 0.577907 1.760349 47 V 0.611857 1.801357 48 V 0.632904 2.465399 49 V 0.641167 2.076669 50 V 0.651874 2.149784 51 V 0.689543 2.268630 52 V 0.696918 2.024219 53 V 0.758950 2.517670 54 V 0.763197 2.744454 55 V 0.824477 2.577182 56 V 0.850167 2.765895 57 V 0.865555 2.957314 58 V 0.866175 2.543009 59 V 0.871787 2.849296 60 V 0.884940 2.880921 61 V 0.898082 2.576014 62 V 0.939323 2.767031 63 V 0.962961 2.640408 64 V 0.970632 2.594679 65 V 0.991605 2.625668 66 V 1.026032 2.279748 67 V 1.071435 2.183147 68 V 1.102349 2.463874 69 V 1.132280 2.246216 70 V 1.187379 2.436956 71 V 1.260870 2.471187 72 V 1.276803 2.246329 73 V 1.403052 2.554555 74 V 1.458374 2.595692 75 V 1.501808 2.692432 76 V 1.567491 2.669144 77 V 1.637138 2.815346 78 V 1.644124 2.792894 79 V 1.729133 2.913488 80 V 1.770170 2.941257 81 V 1.803699 2.985263 82 V 1.934580 3.121681 83 V 1.942353 3.292719 84 V 1.974187 3.352924 85 V 1.975486 3.155518 86 V 2.027166 3.365832 87 V 2.059025 3.346235 88 V 2.074430 3.287417 89 V 2.094839 3.444028 90 V 2.150307 3.581793 91 V 2.209180 3.566622 92 V 2.218621 3.512167 93 V 2.237090 3.528194 94 V 2.281986 3.529333 95 V 2.291049 3.536629 96 V 2.453715 3.733823 97 V 2.544510 4.165405 98 V 2.578991 3.994872 99 V 2.618647 4.382094 100 V 2.619666 4.006210 101 V 2.703462 4.366929 102 V 2.716715 4.396521 103 V 2.876402 4.746425 104 V 3.057318 4.778687 105 V 4.140679 10.166653 106 V 4.239263 10.369137 107 V 4.282038 10.205778 108 V 4.311500 10.355193 109 V 4.445710 10.493250 110 V 4.544376 10.285395 Total kinetic energy from orbitals= 2.323019050690D+02 1|1| IMPERIAL COLLEGE-CHWS-267|SP|RB3LYP|6-31G(d)|C6H10|EJR15|14-Dec-2 017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop= full gfprint||exercise1_ts_energy_mos||0,1|C,0,-0.49460434,0.79136689, 0.|C,0,-0.47857834,-2.02905211,-0.000337|C,0,0.39795066,-1.31931511,-0 .795068|C,0,0.39004466,0.09170989,-0.794913|H,0,-0.61392734,1.86122189 ,-0.108597|H,0,-0.58656234,-3.09999711,-0.109592|H,0,0.98702966,-1.833 25411,-1.554187|H,0,0.97322866,0.61243289,-1.553927|H,0,-0.80728934,0. 41972489,0.970887|H,0,-0.79623634,-1.66107911,0.970265|C,0,-2.32581634 ,0.06323189,-0.763841|C,0,-2.31884034,-1.31853211,-0.76396|H,0,-2.8568 4134,0.61644389,0.000676|H,0,-2.84325034,-1.87737311,0.000937|H,0,-2.1 6548634,0.61626189,-1.68152|H,0,-2.15235634,-1.86992711,-1.681447||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-234.5413916|RMSD=4.159e-009|Dipole =-0.1902194,-0.0007636,0.0239529|Quadrupole=-2.3837172,1.7338969,0.649 8203,-0.0233222,-2.0682228,-0.0109373|PG=C01 [X(C6H10)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:05:46 2017.