Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4248. 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_product_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_product_energy_mos ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.24281 1.04317 0. C 3.07203 1.04388 -0.00007 C 2.32593 2.25057 -0.48817 C 0.98827 2.25024 -0.48812 H -0.8171 1.07625 -0.31408 H 4.13189 1.07746 -0.31428 H 2.92112 3.09212 -0.82472 H 0.39265 3.09151 -0.82462 H 0.23377 1.0561 1.11077 H 3.0812 1.05691 1.1107 C 0.88735 -0.26539 -0.49389 C 2.42811 -0.26507 -0.49375 H 0.5157 -1.10422 0.1233 H 2.79999 -1.10358 0.12372 H 0.53266 -0.46532 -1.52396 H 2.78305 -0.46511 -1.52371 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242806 1.043165 0.000000 2 6 0 3.072034 1.043876 -0.000067 3 6 0 2.325929 2.250567 -0.488171 4 6 0 0.988274 2.250243 -0.488123 5 1 0 -0.817101 1.076246 -0.314083 6 1 0 4.131888 1.077458 -0.314278 7 1 0 2.921117 3.092123 -0.824715 8 1 0 0.392650 3.091508 -0.824621 9 1 0 0.233775 1.056097 1.110766 10 1 0 3.081196 1.056906 1.110699 11 6 0 0.887347 -0.265395 -0.493892 12 6 0 2.428107 -0.265068 -0.493753 13 1 0 0.515705 -1.104221 0.123301 14 1 0 2.799990 -1.103584 0.123718 15 1 0 0.532665 -0.465319 -1.523963 16 1 0 2.783052 -0.465110 -1.523710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829228 0.000000 3 C 2.456732 1.500340 0.000000 4 C 1.500341 2.456741 1.337655 0.000000 5 H 1.105959 3.901926 3.359758 2.160541 0.000000 6 H 3.901910 1.105960 2.160535 3.359755 4.948989 7 H 3.471561 2.213173 1.084310 2.134933 4.277707 8 H 2.213179 3.471568 2.134935 1.084309 2.405292 9 H 1.110878 3.047920 2.891447 2.133471 1.770576 10 H 3.047999 1.110880 2.133457 2.891472 4.150554 11 C 1.540030 2.594400 2.898209 2.517668 2.176574 12 C 2.594380 1.540033 2.517715 2.898265 3.516074 13 H 2.168166 3.341311 3.860753 3.442323 2.592704 14 H 3.341112 2.168159 3.442306 3.860676 4.245783 15 H 2.163794 3.323902 3.415362 2.941908 2.379517 16 H 3.324069 2.163802 2.942143 3.415671 4.098790 6 7 8 9 10 6 H 0.000000 7 H 2.405283 0.000000 8 H 4.277704 2.528467 0.000000 9 H 4.150481 3.887582 2.813159 0.000000 10 H 1.770575 2.813105 3.887589 2.847421 0.000000 11 C 3.516043 3.939364 3.409238 2.179088 3.022609 12 C 2.176570 3.409300 3.939437 3.022425 2.179084 13 H 4.245937 4.928899 4.303236 2.391975 3.496737 14 H 2.592824 4.303272 4.928837 3.496276 2.391846 15 H 4.098525 4.341549 3.627630 3.057096 3.969083 16 H 2.379412 3.627887 4.341921 3.969049 3.057047 11 12 13 14 15 11 C 0.000000 12 C 1.540760 0.000000 13 H 1.105746 2.177663 0.000000 14 H 2.177661 1.105747 2.284285 0.000000 15 H 1.107617 2.166595 1.766907 2.874543 0.000000 16 H 2.166589 1.107616 2.874364 1.766905 2.250387 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 -1.414627 0.094115 0.318281 2 6 0 1.414601 0.094820 0.318214 3 6 0 0.668499 1.301513 -0.169890 4 6 0 -0.669156 1.301192 -0.169842 5 1 0 -2.474534 0.127198 0.004198 6 1 0 2.474455 0.128400 0.004003 7 1 0 1.263689 2.143067 -0.506434 8 1 0 -1.264778 2.142458 -0.506340 9 1 0 -1.423658 0.107047 1.429047 10 1 0 1.423763 0.107850 1.428980 11 6 0 -0.770089 -1.214446 -0.175611 12 6 0 0.770671 -1.214122 -0.175472 13 1 0 -1.141732 -2.053271 0.441582 14 1 0 1.142553 -2.052639 0.441999 15 1 0 -1.124771 -1.414369 -1.205682 16 1 0 1.125616 -1.414165 -1.205429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088529 4.6008567 2.5802371 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.673257275801 0.177851795947 0.601463758977 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 -2.673257275801 0.177851795947 0.601463758977 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 -2.673257275801 0.177851795947 0.601463758977 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.673257275801 0.177851795947 0.601463758977 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.673208814515 0.179184104045 0.601337147326 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 2.673208814515 0.179184104045 0.601337147326 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 2.673208814515 0.179184104045 0.601337147326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.673208814515 0.179184104045 0.601337147326 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.263279512226 2.459502597638 -0.321045737040 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 1.263279512226 2.459502597638 -0.321045737040 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 1.263279512226 2.459502597638 -0.321045737040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.263279512226 2.459502597638 -0.321045737040 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.264522099346 2.458895662935 -0.320955030186 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 -1.264522099346 2.458895662935 -0.320955030186 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 -1.264522099346 2.458895662935 -0.320955030186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.264522099346 2.458895662935 -0.320955030186 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.676191100149 0.240370054640 0.007932905982 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 -4.676191100149 0.240370054640 0.007932905982 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.676042749329 0.242640658760 0.007564409386 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 4.676042749329 0.242640658760 0.007564409386 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.388025187185 4.049810588623 -0.957021728706 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 2.388025187185 4.049810588623 -0.957021728706 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.390084981297 4.048658494350 -0.956844094449 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 -2.390084981297 4.048658494350 -0.956844094449 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.690323340915 0.202289770327 2.700507296698 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 -2.690323340915 0.202289770327 2.700507296698 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 2.690522537328 0.203807199004 2.700380685047 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 2.690522537328 0.203807199004 2.700380685047 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -1.455256524877 -2.294970803887 -0.331856860246 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 -1.455256524877 -2.294970803887 -0.331856860246 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 -1.455256524877 -2.294970803887 -0.331856860246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -1.455256524877 -2.294970803887 -0.331856860246 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.456357912926 -2.294359010292 -0.331594188314 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 1.456357912926 -2.294359010292 -0.331594188314 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 1.456357912926 -2.294359010292 -0.331594188314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.456357912926 -2.294359010292 -0.331594188314 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.157561470843 -3.880120734365 0.834468880888 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 -2.157561470843 -3.880120734365 0.834468880888 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.159111591147 -3.878926091955 0.835256896685 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 2.159111591147 -3.878926091955 0.835256896685 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.125509166735 -2.672770996277 -2.278408947674 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 -2.125509166735 -2.672770996277 -2.278408947674 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 2.127105957095 -2.672385021416 -2.277930846962 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 2.127105957095 -2.672385021416 -2.277930846962 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 236.2051071715 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= 1.99D-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) = -234.637763372 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0103 ********************************************************************** 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 -- -10.18036 -10.18035 -10.17807 -10.17787 -10.17299 Alpha occ. eigenvalues -- -10.17214 -0.82360 -0.73226 -0.73115 -0.61230 Alpha occ. eigenvalues -- -0.58767 -0.49269 -0.48742 -0.46503 -0.39849 Alpha occ. eigenvalues -- -0.39762 -0.39239 -0.37120 -0.36815 -0.31708 Alpha occ. eigenvalues -- -0.31307 -0.29345 -0.23293 Alpha virt. eigenvalues -- 0.02836 0.08369 0.11034 0.13035 0.14572 Alpha virt. eigenvalues -- 0.14855 0.16879 0.18368 0.19088 0.20970 Alpha virt. eigenvalues -- 0.21628 0.23833 0.24919 0.25399 0.31334 Alpha virt. eigenvalues -- 0.37683 0.43066 0.50040 0.51576 0.54983 Alpha virt. eigenvalues -- 0.56752 0.59109 0.61881 0.62621 0.63099 Alpha virt. eigenvalues -- 0.65445 0.66472 0.69627 0.71234 0.72133 Alpha virt. eigenvalues -- 0.77729 0.81088 0.85160 0.85369 0.85701 Alpha virt. eigenvalues -- 0.86027 0.87540 0.88306 0.91990 0.92180 Alpha virt. eigenvalues -- 0.92885 0.93966 0.96971 0.98670 1.10055 Alpha virt. eigenvalues -- 1.13681 1.17438 1.35232 1.38059 1.40250 Alpha virt. eigenvalues -- 1.50249 1.53419 1.60184 1.62783 1.73119 Alpha virt. eigenvalues -- 1.74437 1.84316 1.87704 1.88457 1.90587 Alpha virt. eigenvalues -- 1.92886 1.96699 1.99952 2.06292 2.10562 Alpha virt. eigenvalues -- 2.19117 2.19767 2.20407 2.30892 2.30960 Alpha virt. eigenvalues -- 2.36038 2.37175 2.43432 2.47838 2.51314 Alpha virt. eigenvalues -- 2.57030 2.63481 2.67258 2.73446 2.88905 Alpha virt. eigenvalues -- 3.01354 4.11327 4.20009 4.24455 4.40121 Alpha virt. eigenvalues -- 4.45371 4.64652 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18036 -10.18035 -10.17807 -10.17787 -10.17299 1 1 C 1S -0.67936 0.72294 -0.03065 -0.02866 -0.01257 2 2S -0.03483 0.03630 -0.00173 -0.00172 -0.00072 3 2PX -0.00021 0.00000 -0.00008 0.00000 -0.00010 4 2PY -0.00001 0.00003 0.00011 -0.00005 -0.00015 5 2PZ -0.00007 -0.00003 0.00004 0.00000 0.00009 6 3S 0.01740 -0.01312 0.00332 0.00515 0.00185 7 3PX 0.00265 -0.00037 0.00055 0.00127 0.00063 8 3PY 0.00013 -0.00008 -0.00138 -0.00156 0.00108 9 3PZ -0.00065 0.00053 -0.00039 -0.00066 -0.00028 10 4XX 0.00594 -0.00654 0.00016 0.00009 0.00006 11 4YY 0.00604 -0.00661 0.00000 -0.00001 -0.00012 12 4ZZ 0.00590 -0.00655 0.00015 0.00016 0.00006 13 4XY -0.00001 0.00002 0.00007 0.00004 -0.00006 14 4XZ -0.00012 0.00004 0.00004 0.00000 0.00005 15 4YZ 0.00002 -0.00001 -0.00006 -0.00009 0.00007 16 2 C 1S 0.72321 0.67908 -0.03070 0.02860 -0.01257 17 2S 0.03703 0.03405 -0.00173 0.00172 -0.00072 18 2PX -0.00021 0.00001 0.00008 0.00000 0.00010 19 2PY 0.00001 0.00003 0.00011 0.00005 -0.00015 20 2PZ 0.00006 -0.00004 0.00004 0.00000 0.00009 21 3S -0.01819 -0.01201 0.00333 -0.00514 0.00185 22 3PX 0.00267 0.00021 -0.00056 0.00127 -0.00063 23 3PY -0.00013 -0.00007 -0.00138 0.00155 0.00108 24 3PZ 0.00068 0.00049 -0.00039 0.00066 -0.00028 25 4XX -0.00633 -0.00616 0.00016 -0.00009 0.00006 26 4YY -0.00644 -0.00622 0.00000 0.00001 -0.00012 27 4ZZ -0.00630 -0.00617 0.00015 -0.00016 0.00006 28 4XY -0.00001 -0.00001 -0.00007 0.00004 0.00006 29 4XZ -0.00012 -0.00003 -0.00004 0.00000 -0.00005 30 4YZ -0.00002 -0.00001 -0.00006 0.00009 0.00007 31 3 C 1S 0.01164 0.01201 -0.00137 0.00091 0.70200 32 2S 0.00040 0.00037 -0.00024 0.00016 0.03460 33 2PX -0.00011 -0.00002 0.00002 0.00003 0.00026 34 2PY 0.00005 0.00011 0.00010 -0.00007 -0.00014 35 2PZ 0.00000 -0.00005 0.00001 0.00003 0.00003 36 3S 0.00532 0.00270 0.00023 0.00044 -0.00691 37 3PX 0.00104 0.00066 -0.00003 -0.00013 -0.00075 38 3PY -0.00323 -0.00105 -0.00024 -0.00002 0.00072 39 3PZ 0.00113 0.00037 0.00001 0.00003 -0.00026 40 4XX -0.00032 -0.00019 -0.00002 0.00007 -0.00662 41 4YY -0.00030 -0.00029 0.00001 -0.00003 -0.00677 42 4ZZ -0.00021 -0.00027 -0.00010 0.00005 -0.00683 43 4XY 0.00012 0.00012 -0.00001 -0.00004 0.00005 44 4XZ -0.00007 -0.00007 0.00005 -0.00005 -0.00003 45 4YZ 0.00005 0.00003 0.00003 -0.00002 -0.00004 46 4 C 1S -0.01087 0.01272 -0.00137 -0.00091 0.70145 47 2S -0.00038 0.00039 -0.00024 -0.00017 0.03457 48 2PX -0.00011 0.00003 -0.00002 0.00003 -0.00026 49 2PY -0.00004 0.00011 0.00010 0.00007 -0.00014 50 2PZ 0.00000 -0.00005 0.00001 -0.00003 0.00003 51 3S -0.00514 0.00302 0.00023 -0.00044 -0.00690 52 3PX 0.00100 -0.00073 0.00003 -0.00013 0.00076 53 3PY 0.00316 -0.00125 -0.00024 0.00002 0.00072 54 3PZ -0.00110 0.00044 0.00001 -0.00003 -0.00026 55 4XX 0.00030 -0.00021 -0.00002 -0.00007 -0.00662 56 4YY 0.00028 -0.00031 0.00001 0.00003 -0.00676 57 4ZZ 0.00019 -0.00028 -0.00010 -0.00005 -0.00682 58 4XY 0.00011 -0.00013 0.00001 -0.00004 -0.00005 59 4XZ -0.00006 0.00008 -0.00005 -0.00005 0.00003 60 4YZ -0.00005 0.00003 0.00003 0.00002 -0.00004 61 5 H 1S -0.00006 0.00002 -0.00010 -0.00010 -0.00002 62 2S -0.00144 0.00211 -0.00006 -0.00023 0.00011 63 6 H 1S 0.00007 0.00002 -0.00010 0.00010 -0.00002 64 2S 0.00157 0.00201 -0.00006 0.00023 0.00011 65 7 H 1S -0.00004 -0.00012 0.00002 -0.00001 -0.00031 66 2S 0.00029 0.00011 0.00011 -0.00006 0.00131 67 8 H 1S 0.00004 -0.00012 0.00002 0.00001 -0.00031 68 2S -0.00028 0.00013 0.00011 0.00006 0.00131 69 9 H 1S -0.00027 -0.00001 -0.00012 -0.00021 -0.00014 70 2S -0.00225 0.00185 -0.00011 -0.00003 0.00030 71 10 H 1S 0.00027 -0.00002 -0.00012 0.00021 -0.00014 72 2S 0.00236 0.00170 -0.00011 0.00003 0.00030 73 11 C 1S -0.02745 0.03139 0.70076 0.70242 0.00075 74 2S -0.00102 0.00135 0.03504 0.03581 -0.00016 75 2PX -0.00010 -0.00001 -0.00006 0.00006 -0.00002 76 2PY -0.00001 -0.00005 0.00005 0.00006 -0.00011 77 2PZ -0.00001 -0.00005 0.00000 0.00001 0.00009 78 3S -0.00516 0.00276 -0.00999 -0.01917 0.00049 79 3PX 0.00034 -0.00056 0.00113 -0.00236 -0.00008 80 3PY -0.00247 0.00112 -0.00056 -0.00144 0.00046 81 3PZ -0.00084 0.00046 -0.00011 -0.00042 -0.00034 82 4XX 0.00039 -0.00044 -0.00667 -0.00598 -0.00006 83 4YY 0.00045 -0.00053 -0.00640 -0.00616 -0.00001 84 4ZZ 0.00033 -0.00043 -0.00633 -0.00608 -0.00008 85 4XY -0.00010 0.00011 0.00003 -0.00002 -0.00002 86 4XZ -0.00006 0.00006 0.00001 -0.00001 0.00000 87 4YZ 0.00005 -0.00006 -0.00004 -0.00005 0.00002 88 12 C 1S 0.02936 0.02961 0.70209 -0.70109 0.00075 89 2S 0.00110 0.00128 0.03510 -0.03575 -0.00016 90 2PX -0.00010 0.00002 0.00006 0.00006 0.00002 91 2PY 0.00001 -0.00005 0.00005 -0.00006 -0.00011 92 2PZ 0.00001 -0.00005 0.00000 -0.00001 0.00009 93 3S 0.00533 0.00244 -0.01003 0.01915 0.00049 94 3PX 0.00037 0.00054 -0.00113 -0.00236 0.00008 95 3PY 0.00254 0.00096 -0.00056 0.00143 0.00046 96 3PZ 0.00087 0.00041 -0.00011 0.00041 -0.00034 97 4XX -0.00041 -0.00042 -0.00668 0.00597 -0.00006 98 4YY -0.00048 -0.00050 -0.00641 0.00615 -0.00001 99 4ZZ -0.00036 -0.00041 -0.00635 0.00607 -0.00008 100 4XY -0.00011 -0.00010 -0.00003 -0.00003 0.00002 101 4XZ -0.00006 -0.00006 -0.00001 -0.00001 0.00000 102 4YZ -0.00005 -0.00006 -0.00004 0.00005 0.00002 103 13 H 1S 0.00017 -0.00010 -0.00010 0.00022 0.00002 104 2S -0.00005 -0.00006 0.00184 0.00200 0.00032 105 14 H 1S -0.00017 -0.00009 -0.00010 -0.00022 0.00002 106 2S 0.00005 -0.00006 0.00184 -0.00200 0.00032 107 15 H 1S 0.00023 -0.00012 -0.00008 0.00024 -0.00010 108 2S -0.00017 0.00011 0.00193 0.00210 -0.00019 109 16 H 1S -0.00023 -0.00011 -0.00008 -0.00024 -0.00010 110 2S 0.00018 0.00010 0.00193 -0.00210 -0.00019 6 7 8 9 10 O O O O O Eigenvalues -- -10.17214 -0.82360 -0.73226 -0.73115 -0.61230 1 1 C 1S -0.01145 -0.09038 0.12551 -0.00015 -0.10232 2 2S -0.00063 0.16838 -0.24169 -0.00067 0.20531 3 2PX -0.00005 0.04068 -0.00258 0.00727 -0.05995 4 2PY -0.00004 0.00356 0.00172 0.08861 0.00667 5 2PZ 0.00005 -0.01825 0.01294 0.00012 0.04227 6 3S 0.00354 0.13574 -0.21038 0.00401 0.20096 7 3PX 0.00127 0.01124 0.00327 0.00684 -0.02347 8 3PY 0.00112 -0.00081 0.00008 0.01915 0.00381 9 3PZ -0.00028 -0.00037 -0.00085 0.00197 0.01653 10 4XX -0.00007 0.00091 0.00142 0.00094 0.00010 11 4YY -0.00018 0.00151 0.00057 -0.00098 -0.00979 12 4ZZ 0.00005 -0.00235 0.00076 -0.00044 0.00266 13 4XY -0.00007 0.00084 0.00015 0.00891 -0.00091 14 4XZ 0.00004 -0.00193 -0.00033 -0.00055 0.00467 15 4YZ 0.00012 -0.00012 -0.00026 -0.00521 -0.00011 16 2 C 1S 0.01144 -0.09038 -0.12552 -0.00017 -0.10232 17 2S 0.00063 0.16838 0.24169 -0.00063 0.20530 18 2PX -0.00005 -0.04068 -0.00258 -0.00731 0.05995 19 2PY 0.00004 0.00354 -0.00174 0.08861 0.00670 20 2PZ -0.00005 -0.01824 -0.01293 0.00012 0.04226 21 3S -0.00354 0.13574 0.21038 0.00404 0.20095 22 3PX 0.00127 -0.01124 0.00327 -0.00685 0.02347 23 3PY -0.00112 -0.00081 -0.00009 0.01914 0.00382 24 3PZ 0.00028 -0.00037 0.00085 0.00197 0.01652 25 4XX 0.00007 0.00092 -0.00142 0.00095 0.00009 26 4YY 0.00018 0.00151 -0.00057 -0.00099 -0.00979 27 4ZZ -0.00005 -0.00235 -0.00076 -0.00044 0.00266 28 4XY -0.00007 -0.00085 0.00015 -0.00891 0.00092 29 4XZ 0.00004 0.00193 -0.00033 0.00055 -0.00467 30 4YZ -0.00012 -0.00011 0.00026 -0.00521 -0.00011 31 3 C 1S -0.70184 -0.09593 -0.05313 -0.11122 0.06128 32 2S -0.03551 0.18258 0.10314 0.21634 -0.12216 33 2PX 0.00026 -0.03720 0.07037 -0.07029 0.12323 34 2PY 0.00021 -0.04135 -0.04334 0.01427 -0.08683 35 2PZ -0.00008 0.01339 0.01605 0.00109 0.04608 36 3S 0.01618 0.11811 0.07050 0.16113 -0.10707 37 3PX -0.00322 0.00034 0.01900 -0.00314 0.02058 38 3PY -0.00255 -0.00300 -0.00414 0.00735 -0.02451 39 3PZ 0.00102 0.00054 0.00101 -0.00150 0.01378 40 4XX 0.00617 0.00344 -0.00355 0.00535 -0.00329 41 4YY 0.00645 0.00053 0.00560 -0.00501 0.00604 42 4ZZ 0.00658 -0.00875 -0.00359 -0.00965 0.00615 43 4XY 0.00001 0.00000 -0.00449 0.00236 -0.00597 44 4XZ 0.00001 0.00013 0.00168 -0.00105 0.00219 45 4YZ 0.00008 -0.00443 -0.00478 -0.00352 -0.00155 46 4 C 1S 0.70239 -0.09593 0.05314 -0.11121 0.06128 47 2S 0.03553 0.18258 -0.10317 0.21632 -0.12216 48 2PX 0.00026 0.03722 0.07034 0.07029 -0.12319 49 2PY -0.00021 -0.04133 0.04337 0.01431 -0.08689 50 2PZ 0.00008 0.01339 -0.01606 0.00108 0.04609 51 3S -0.01619 0.11811 -0.07052 0.16111 -0.10707 52 3PX -0.00322 -0.00033 0.01900 0.00314 -0.02057 53 3PY 0.00255 -0.00300 0.00415 0.00735 -0.02452 54 3PZ -0.00102 0.00054 -0.00101 -0.00150 0.01378 55 4XX -0.00617 0.00344 0.00355 0.00536 -0.00330 56 4YY -0.00645 0.00053 -0.00560 -0.00502 0.00605 57 4ZZ -0.00659 -0.00875 0.00359 -0.00965 0.00615 58 4XY 0.00001 0.00001 -0.00449 -0.00236 0.00596 59 4XZ 0.00001 -0.00013 0.00168 0.00105 -0.00219 60 4YZ -0.00008 -0.00443 0.00478 -0.00352 -0.00156 61 5 H 1S -0.00002 0.04007 -0.07951 -0.00137 0.09571 62 2S -0.00002 0.00645 -0.01841 0.00121 0.03801 63 6 H 1S 0.00002 0.04007 0.07951 -0.00136 0.09571 64 2S 0.00002 0.00646 0.01841 0.00121 0.03801 65 7 H 1S 0.00031 0.03832 0.03472 0.06323 -0.05325 66 2S -0.00065 0.00311 0.00770 0.01259 -0.01851 67 8 H 1S -0.00031 0.03832 -0.03473 0.06323 -0.05324 68 2S 0.00065 0.00311 -0.00770 0.01259 -0.01851 69 9 H 1S -0.00020 0.04440 -0.07324 0.00004 0.09475 70 2S 0.00019 0.00345 -0.01376 -0.00253 0.03791 71 10 H 1S 0.00020 0.04439 0.07325 0.00005 0.09475 72 2S -0.00019 0.00345 0.01376 -0.00252 0.03791 73 11 C 1S 0.00040 -0.08400 0.06421 0.10905 0.05242 74 2S -0.00013 0.15760 -0.12321 -0.20984 -0.10459 75 2PX 0.00004 0.01915 0.06436 -0.04023 -0.07713 76 2PY -0.00012 0.03402 -0.04137 0.02095 0.08220 77 2PZ 0.00008 0.00904 -0.01390 0.00170 0.04450 78 3S 0.00004 0.11605 -0.10511 -0.18009 -0.10076 79 3PX -0.00010 0.00337 0.01593 -0.00697 -0.02222 80 3PY 0.00061 0.00411 -0.00732 0.00773 0.02508 81 3PZ -0.00080 -0.00038 -0.00312 -0.00074 0.01718 82 4XX -0.00006 0.00171 0.00707 -0.00355 -0.00226 83 4YY 0.00000 0.00133 -0.00536 0.00464 0.00681 84 4ZZ -0.00004 -0.00246 -0.00043 0.00063 -0.00092 85 4XY 0.00003 -0.00057 0.00395 -0.00107 -0.00465 86 4XZ -0.00004 -0.00029 0.00140 -0.00026 -0.00183 87 4YZ 0.00001 0.00127 -0.00212 0.00133 0.00461 88 12 C 1S -0.00040 -0.08399 -0.06422 0.10904 0.05241 89 2S 0.00013 0.15760 0.12324 -0.20983 -0.10458 90 2PX 0.00004 -0.01917 0.06433 0.04023 0.07709 91 2PY 0.00012 0.03401 0.04139 0.02097 0.08223 92 2PZ -0.00008 0.00903 0.01390 0.00170 0.04450 93 3S -0.00004 0.11604 0.10514 -0.18008 -0.10075 94 3PX -0.00009 -0.00337 0.01593 0.00696 0.02221 95 3PY -0.00061 0.00410 0.00733 0.00773 0.02510 96 3PZ 0.00079 -0.00038 0.00312 -0.00074 0.01718 97 4XX 0.00006 0.00171 -0.00707 -0.00355 -0.00227 98 4YY 0.00000 0.00133 0.00536 0.00464 0.00682 99 4ZZ 0.00004 -0.00246 0.00043 0.00063 -0.00092 100 4XY 0.00003 0.00057 0.00394 0.00106 0.00465 101 4XZ -0.00004 0.00029 0.00140 0.00026 0.00183 102 4YZ -0.00001 0.00127 0.00212 0.00133 0.00461 103 13 H 1S 0.00008 0.03838 -0.03960 -0.06912 -0.04381 104 2S 0.00048 0.00543 -0.00843 -0.01567 -0.01903 105 14 H 1S -0.00008 0.03838 0.03961 -0.06911 -0.04381 106 2S -0.00048 0.00543 0.00843 -0.01567 -0.01902 107 15 H 1S -0.00014 0.04031 -0.04017 -0.06551 -0.05236 108 2S -0.00026 0.00455 -0.00963 -0.01617 -0.01961 109 16 H 1S 0.00013 0.04031 0.04018 -0.06551 -0.05236 110 2S 0.00026 0.00455 0.00963 -0.01617 -0.01961 11 12 13 14 15 O O O O O Eigenvalues -- -0.58767 -0.49269 -0.48742 -0.46503 -0.39849 1 1 C 1S -0.02159 -0.05708 0.00490 0.00567 -0.00398 2 2S 0.04438 0.11741 -0.01178 -0.01394 0.00799 3 2PX -0.00455 -0.07351 0.18866 -0.00013 -0.05273 4 2PY 0.15082 -0.04080 -0.00598 -0.03474 -0.23278 5 2PZ 0.00885 0.12685 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-0.00173 -0.00217 0.00534 0.00001 101 102 103 104 105 101 4XZ 0.00086 102 4YZ 0.00000 0.00101 103 13 H 1S 0.00003 0.00000 0.21495 104 2S 0.00014 -0.00002 0.11730 0.16779 105 14 H 1S 0.00061 0.00298 -0.00005 -0.00185 0.21495 106 2S 0.00016 0.00069 -0.00185 -0.00750 0.11730 107 15 H 1S 0.00008 0.00000 -0.00048 -0.00763 0.00000 108 2S 0.00035 -0.00001 -0.00766 -0.02247 0.00042 109 16 H 1S 0.00158 0.00050 0.00000 0.00042 -0.00048 110 2S 0.00036 0.00014 0.00042 0.00416 -0.00766 106 107 108 109 110 106 2S 0.16779 107 15 H 1S 0.00042 0.21432 108 2S 0.00417 0.11498 0.16081 109 16 H 1S -0.00763 -0.00006 -0.00202 0.21432 110 2S -0.02247 -0.00202 -0.00775 0.11498 0.16081 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.67903 3 2PX 0.70900 4 2PY 0.69510 5 2PZ 0.70445 6 3S 0.60229 7 3PX 0.31440 8 3PY 0.25144 9 3PZ 0.32799 10 4XX 0.00637 11 4YY -0.00398 12 4ZZ 0.00732 13 4XY 0.00748 14 4XZ 0.00353 15 4YZ 0.00574 16 2 C 1S 1.99215 17 2S 0.67903 18 2PX 0.70901 19 2PY 0.69509 20 2PZ 0.70445 21 3S 0.60229 22 3PX 0.31440 23 3PY 0.25144 24 3PZ 0.32800 25 4XX 0.00637 26 4YY -0.00398 27 4ZZ 0.00732 28 4XY 0.00748 29 4XZ 0.00353 30 4YZ 0.00574 31 3 C 1S 1.99187 32 2S 0.70645 33 2PX 0.76785 34 2PY 0.70024 35 2PZ 0.59025 36 3S 0.51558 37 3PX 0.19162 38 3PY 0.23620 39 3PZ 0.39844 40 4XX 0.00340 41 4YY 0.00155 42 4ZZ -0.02086 43 4XY 0.01359 44 4XZ 0.00715 45 4YZ 0.00328 46 4 C 1S 1.99187 47 2S 0.70645 48 2PX 0.76785 49 2PY 0.70024 50 2PZ 0.59025 51 3S 0.51558 52 3PX 0.19165 53 3PY 0.23618 54 3PZ 0.39843 55 4XX 0.00341 56 4YY 0.00155 57 4ZZ -0.02086 58 4XY 0.01359 59 4XZ 0.00715 60 4YZ 0.00328 61 5 H 1S 0.52886 62 2S 0.33748 63 6 H 1S 0.52886 64 2S 0.33748 65 7 H 1S 0.53383 66 2S 0.34409 67 8 H 1S 0.53383 68 2S 0.34408 69 9 H 1S 0.52446 70 2S 0.33165 71 10 H 1S 0.52446 72 2S 0.33165 73 11 C 1S 1.99211 74 2S 0.68064 75 2PX 0.68707 76 2PY 0.69291 77 2PZ 0.71118 78 3S 0.58947 79 3PX 0.26239 80 3PY 0.28436 81 3PZ 0.33109 82 4XX -0.00218 83 4YY -0.00002 84 4ZZ 0.00528 85 4XY 0.00771 86 4XZ 0.00671 87 4YZ 0.00768 88 12 C 1S 1.99211 89 2S 0.68064 90 2PX 0.68708 91 2PY 0.69290 92 2PZ 0.71119 93 3S 0.58947 94 3PX 0.26242 95 3PY 0.28433 96 3PZ 0.33109 97 4XX -0.00218 98 4YY -0.00002 99 4ZZ 0.00527 100 4XY 0.00771 101 4XZ 0.00671 102 4YZ 0.00768 103 13 H 1S 0.52988 104 2S 0.34124 105 14 H 1S 0.52988 106 2S 0.34124 107 15 H 1S 0.52878 108 2S 0.33441 109 16 H 1S 0.52878 110 2S 0.33441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027911 -0.022946 -0.043518 0.385953 0.368550 0.000278 2 C -0.022946 5.027913 0.385958 -0.043513 0.000278 0.368550 3 C -0.043518 0.385958 4.868035 0.699469 0.004824 -0.030544 4 C 0.385953 -0.043513 0.699469 4.868043 -0.030545 0.004824 5 H 0.368550 0.000278 0.004824 -0.030545 0.603496 0.000002 6 H 0.000278 0.368550 -0.030544 0.004824 0.000002 0.603496 7 H 0.006166 -0.055980 0.368037 -0.042210 -0.000138 -0.006210 8 H -0.055980 0.006166 -0.042209 0.368039 -0.006210 -0.000138 9 H 0.367715 0.002850 -0.010622 -0.037717 -0.039466 -0.000088 10 H 0.002850 0.367720 -0.037720 -0.010621 -0.000088 -0.039467 11 C 0.372882 -0.042283 -0.019755 -0.040031 -0.031011 0.004527 12 C -0.042281 0.372868 -0.040028 -0.019759 0.004527 -0.031013 13 H -0.032442 0.002413 0.000657 0.004553 0.000360 -0.000148 14 H 0.002410 -0.032442 0.004552 0.000657 -0.000148 0.000363 15 H -0.037652 0.002418 0.001556 -0.002083 -0.007910 -0.000176 16 H 0.002420 -0.037648 -0.002082 0.001555 -0.000176 -0.007914 7 8 9 10 11 12 1 C 0.006166 -0.055980 0.367715 0.002850 0.372882 -0.042281 2 C -0.055980 0.006166 0.002850 0.367720 -0.042283 0.372868 3 C 0.368037 -0.042209 -0.010622 -0.037720 -0.019755 -0.040028 4 C -0.042210 0.368039 -0.037717 -0.010621 -0.040031 -0.019759 5 H -0.000138 -0.006210 -0.039466 -0.000088 -0.031011 0.004527 6 H -0.006210 -0.000138 -0.000088 -0.039467 0.004527 -0.031013 7 H 0.608228 -0.007768 -0.000186 0.003823 -0.000074 0.004237 8 H -0.007768 0.608226 0.003823 -0.000186 0.004237 -0.000074 9 H -0.000186 0.003823 0.609039 0.002833 -0.038429 -0.003347 10 H 0.003823 -0.000186 0.002833 0.609035 -0.003344 -0.038429 11 C -0.000074 0.004237 -0.038429 -0.003344 5.010124 0.369387 12 C 0.004237 -0.000074 -0.003347 -0.038429 0.369387 5.010140 13 H 0.000013 -0.000166 -0.006652 0.000742 0.365453 -0.036535 14 H -0.000166 0.000013 0.000743 -0.006656 -0.036536 0.365455 15 H -0.000011 0.000148 0.005648 -0.000036 0.377227 -0.035964 16 H 0.000148 -0.000011 -0.000035 0.005648 -0.035961 0.377227 13 14 15 16 1 C -0.032442 0.002410 -0.037652 0.002420 2 C 0.002413 -0.032442 0.002418 -0.037648 3 C 0.000657 0.004552 0.001556 -0.002082 4 C 0.004553 0.000657 -0.002083 0.001555 5 H 0.000360 -0.000148 -0.007910 -0.000176 6 H -0.000148 0.000363 -0.000176 -0.007914 7 H 0.000013 -0.000166 -0.000011 0.000148 8 H -0.000166 0.000013 0.000148 -0.000011 9 H -0.006652 0.000743 0.005648 -0.000035 10 H 0.000742 -0.006656 -0.000036 0.005648 11 C 0.365453 -0.036536 0.377227 -0.035961 12 C -0.036535 0.365455 -0.035964 0.377227 13 H 0.617347 -0.011251 -0.038232 0.005007 14 H -0.011251 0.617347 0.005009 -0.038232 15 H -0.038232 0.005009 0.605086 -0.011846 16 H 0.005007 -0.038232 -0.011846 0.605082 Mulliken charges: 1 1 C -0.302317 2 C -0.302321 3 C -0.106610 4 C -0.106612 5 H 0.133657 6 H 0.133658 7 H 0.122089 8 H 0.122089 9 H 0.143892 10 H 0.143896 11 C -0.256411 12 C -0.256411 13 H 0.128881 14 H 0.128882 15 H 0.136818 16 H 0.136819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024768 2 C -0.024766 3 C 0.015478 4 C 0.015477 11 C 0.009288 12 C 0.009290 Electronic spatial extent (au): = 551.3537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2170 Z= 0.0756 Tot= 0.2298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7786 YY= -38.2341 ZZ= -38.5192 XY= 0.0003 XZ= 0.0001 YZ= -0.6682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0654 YY= -0.3901 ZZ= -0.6752 XY= 0.0003 XZ= 0.0001 YZ= -0.6682 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 1.2636 ZZZ= 1.1988 XYY= 0.0006 XXY= 2.3159 XXZ= -1.3400 XZZ= 0.0009 YZZ= -1.9284 YYZ= -1.4980 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.1379 YYYY= -330.6832 ZZZZ= -83.9045 XXXY= -0.0007 XXXZ= 0.0004 YYYX= 0.0019 YYYZ= -7.9328 ZZZX= -0.0001 ZZZY= 2.0086 XXYY= -109.1945 XXZZ= -70.8190 YYZZ= -70.7338 XXYZ= -1.7836 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 2.362051071715D+02 E-N=-1.014658836765D+03 KE= 2.322454823620D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.180363 15.886704 2 O -10.180351 15.883594 3 O -10.178067 15.882696 4 O -10.177871 15.889295 5 O -10.172995 15.873732 6 O -10.172144 15.887698 7 O -0.823602 1.357316 8 O -0.732262 1.409355 9 O -0.731147 1.496242 10 O -0.612295 1.394776 11 O -0.587675 1.364480 12 O -0.492694 1.277819 13 O -0.487417 0.921608 14 O -0.465028 0.875810 15 O -0.398488 1.270047 16 O -0.397622 1.011930 17 O -0.392395 1.161012 18 O -0.371200 1.188241 19 O -0.368146 1.117622 20 O -0.317076 1.231070 21 O -0.313066 1.329829 22 O -0.293446 1.264337 23 O -0.232933 1.147528 24 V 0.028361 1.288741 25 V 0.083690 0.887315 26 V 0.110339 0.843966 27 V 0.130348 0.902334 28 V 0.145723 0.976573 29 V 0.148547 1.042513 30 V 0.168789 1.250846 31 V 0.183680 1.123952 32 V 0.190883 1.287017 33 V 0.209703 1.273216 34 V 0.216277 1.190675 35 V 0.238332 1.586623 36 V 0.249192 1.101924 37 V 0.253990 1.419728 38 V 0.313340 1.607761 39 V 0.376825 1.692443 40 V 0.430655 1.602683 41 V 0.500395 1.566817 42 V 0.515764 1.727094 43 V 0.549828 1.765305 44 V 0.567521 1.807401 45 V 0.591094 1.882246 46 V 0.618815 2.461315 47 V 0.626208 2.128561 48 V 0.630987 2.275057 49 V 0.654449 1.994828 50 V 0.664721 2.533400 51 V 0.696269 2.211723 52 V 0.712339 2.279953 53 V 0.721331 2.358961 54 V 0.777294 2.255803 55 V 0.810879 2.382683 56 V 0.851603 2.468458 57 V 0.853694 2.710454 58 V 0.857013 2.793152 59 V 0.860273 2.518735 60 V 0.875400 2.589912 61 V 0.883059 2.544029 62 V 0.919903 2.596574 63 V 0.921797 2.500740 64 V 0.928845 2.584011 65 V 0.939662 2.522797 66 V 0.969708 2.765124 67 V 0.986696 2.260963 68 V 1.100555 2.180689 69 V 1.136815 2.125258 70 V 1.174376 2.351510 71 V 1.352324 2.415234 72 V 1.380591 2.403112 73 V 1.402502 2.411209 74 V 1.502486 2.610665 75 V 1.534188 2.683357 76 V 1.601839 2.779336 77 V 1.627828 2.735425 78 V 1.731185 3.056859 79 V 1.744366 2.923017 80 V 1.843159 3.019651 81 V 1.877036 3.044563 82 V 1.884566 3.170286 83 V 1.905868 3.341070 84 V 1.928856 3.393204 85 V 1.966994 3.376500 86 V 1.999515 3.248010 87 V 2.062917 3.460929 88 V 2.105616 3.444819 89 V 2.191166 3.389446 90 V 2.197665 3.557557 91 V 2.204071 3.495669 92 V 2.308918 3.659288 93 V 2.309599 3.611636 94 V 2.360380 3.726826 95 V 2.371754 3.729927 96 V 2.434320 3.752581 97 V 2.478378 4.088584 98 V 2.513138 3.905812 99 V 2.570299 4.035489 100 V 2.634805 4.229295 101 V 2.672583 4.224278 102 V 2.734455 4.448938 103 V 2.889050 4.674647 104 V 3.013544 4.634120 105 V 4.113268 10.161328 106 V 4.200095 10.251861 107 V 4.244546 10.318229 108 V 4.401210 10.271777 109 V 4.453715 10.326676 110 V 4.646521 10.588881 Total kinetic energy from orbitals= 2.322454823620D+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_product_energy_mos||0,1|C,0,0.24280577,1.04316 545,0.|C,0,3.07203377,1.04387645,-0.000067|C,0,2.32592877,2.25056745,- 0.488171|C,0,0.98827377,2.25024345,-0.488123|H,0,-0.81710123,1.0762464 5,-0.314083|H,0,4.13188777,1.07745845,-0.314278|H,0,2.92111677,3.09212 345,-0.824715|H,0,0.39264977,3.09150845,-0.824621|H,0,0.23377477,1.056 09745,1.110766|H,0,3.08119577,1.05690645,1.110699|C,0,0.88734677,-0.26 539455,-0.493892|C,0,2.42810677,-0.26506755,-0.493753|H,0,0.51570477,- 1.10422055,0.123301|H,0,2.79998977,-1.10358355,0.123718|H,0,0.53266477 ,-0.46531855,-1.523963|H,0,2.78305177,-0.46510955,-1.52371||Version=EM 64W-G09RevD.01|State=1-A|HF=-234.6377634|RMSD=2.820e-009|Dipole=0.0000 33,-0.0853744,0.0297562|Quadrupole=0.7920729,-0.2900534,-0.5020195,0.0 002352,0.0000417,-0.4967568|PG=C01 [X(C6H10)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:02:38 2017.