Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8292. 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 28-Jan-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Energy_Xylylene_B3_Jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop =full ---------------------------------------------------------------------- 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 -1.84004 0.72207 -0.07234 C -0.67727 1.41012 -0.115 C 0.62128 0.74853 0.00118 C 0.62128 -0.74853 -0.00118 C -0.67727 -1.41012 0.115 C -1.84004 -0.72207 0.07234 H -2.79048 1.24553 -0.13207 H -0.67757 2.49433 -0.19699 H -0.67757 -2.49433 0.19699 H -2.79048 -1.24553 0.13207 C 1.73927 -1.496 -0.14557 H 2.71974 -1.06127 -0.30899 C 1.73927 1.496 0.14557 H 1.68881 2.58063 0.11718 H 1.68881 -2.58063 -0.11718 H 2.71974 1.06127 0.30899 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840036 0.722065 -0.072341 2 6 0 -0.677268 1.410115 -0.115003 3 6 0 0.621280 0.748527 0.001177 4 6 0 0.621280 -0.748527 -0.001177 5 6 0 -0.677268 -1.410115 0.115003 6 6 0 -1.840036 -0.722065 0.072341 7 1 0 -2.790479 1.245528 -0.132074 8 1 0 -0.677573 2.494334 -0.196985 9 1 0 -0.677573 -2.494334 0.196985 10 1 0 -2.790479 -1.245528 0.132074 11 6 0 1.739274 -1.496003 -0.145572 12 1 0 2.719739 -1.061267 -0.308994 13 6 0 1.739274 1.496003 0.145572 14 1 0 1.688813 2.580633 0.117178 15 1 0 1.688813 -2.580633 -0.117178 16 1 0 2.719739 1.061267 0.308994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351763 0.000000 3 C 2.462556 1.461993 0.000000 4 C 2.868062 2.521690 1.497056 0.000000 5 C 2.435840 2.829594 2.521690 1.461993 0.000000 6 C 1.451359 2.435840 2.868062 2.462556 1.351763 7 H 1.086703 2.119679 3.450343 3.953921 3.402815 8 H 2.123157 1.087314 2.184978 3.498787 3.916894 9 H 3.430609 3.916894 3.498787 2.184978 1.087314 10 H 2.194664 3.402815 3.953921 3.450343 2.119679 11 C 4.211490 3.779700 2.511844 1.352583 2.432067 12 H 4.901819 4.205356 2.788385 2.143849 3.441094 13 C 3.668505 2.432067 1.352583 2.511844 3.779700 14 H 3.992865 2.649974 2.123604 3.498134 4.639441 15 H 4.833487 4.639441 3.498134 2.123604 2.649974 16 H 4.588248 3.441094 2.143849 2.788385 4.205356 6 7 8 9 10 6 C 0.000000 7 H 2.194664 0.000000 8 H 3.430609 2.455219 0.000000 9 H 2.123157 4.308041 5.004200 0.000000 10 H 1.086703 2.505022 4.308041 2.455219 0.000000 11 C 3.668505 5.294793 4.665467 2.637264 4.545161 12 H 4.588248 5.976212 4.919001 3.721750 5.530913 13 C 4.211490 4.545161 2.637264 4.665467 5.294793 14 H 4.833487 4.680672 2.388709 5.600129 5.890992 15 H 3.992865 5.890992 5.600129 2.388709 4.680672 16 H 4.901819 5.530913 3.721750 4.919001 5.976212 11 12 13 14 15 11 C 0.000000 12 H 1.084903 0.000000 13 C 3.006138 2.776251 0.000000 14 H 4.085406 3.808919 1.086174 0.000000 15 H 1.086174 1.846097 4.085406 5.166584 0.000000 16 H 2.776251 2.210670 1.084903 1.846097 3.808919 16 16 H 0.000000 Stoichiometry C8H8 Framework group C2[X(C8H8)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079932 0.721264 1.840036 2 6 0 -0.129829 1.408827 0.677268 3 6 0 -0.006696 0.748498 -0.621280 4 6 0 0.006696 -0.748498 -0.621280 5 6 0 0.129829 -1.408827 0.677268 6 6 0 0.079932 -0.721264 1.840036 7 1 0 -0.145167 1.244070 2.790479 8 1 0 -0.223210 2.492124 0.677573 9 1 0 0.223210 -2.492124 0.677573 10 1 0 0.145167 -1.244070 2.790479 11 6 0 -0.129829 -1.497451 -1.739274 12 1 0 -0.297814 -1.064458 -2.719739 13 6 0 0.129829 1.497451 -1.739274 14 1 0 0.090028 2.581723 -1.688813 15 1 0 -0.090028 -2.581723 -1.688813 16 1 0 0.297814 1.064458 -2.719739 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1577997 2.3764348 1.3653949 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.151049337302 1.362991722297 3.477164114650 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 -0.151049337302 1.362991722297 3.477164114650 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 -0.151049337302 1.362991722297 3.477164114650 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.151049337302 1.362991722297 3.477164114650 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.245340491561 2.662297884608 1.279851038567 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 -0.245340491561 2.662297884608 1.279851038567 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 -0.245340491561 2.662297884608 1.279851038567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.245340491561 2.662297884608 1.279851038567 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.012654112271 1.414456179321 -1.174049051839 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 -0.012654112271 1.414456179321 -1.174049051839 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 -0.012654112271 1.414456179321 -1.174049051839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.012654112271 1.414456179321 -1.174049051839 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.012654112271 -1.414456179321 -1.174049051839 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 0.012654112271 -1.414456179321 -1.174049051839 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 0.012654112271 -1.414456179321 -1.174049051839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.012654112271 -1.414456179321 -1.174049051839 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.245340491561 -2.662297884608 1.279851038567 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 C5 Shell 18 SP 3 bf 62 - 65 0.245340491561 -2.662297884608 1.279851038567 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 C5 Shell 19 SP 1 bf 66 - 69 0.245340491561 -2.662297884608 1.279851038567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.245340491561 -2.662297884608 1.279851038567 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.151049337302 -1.362991722297 3.477164114650 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 22 SP 3 bf 77 - 80 0.151049337302 -1.362991722297 3.477164114650 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 23 SP 1 bf 81 - 84 0.151049337302 -1.362991722297 3.477164114650 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.151049337302 -1.362991722297 3.477164114650 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.274326786341 2.350951420946 5.273241089569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.274326786341 2.350951420946 5.273241089569 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.421806073022 4.709431995823 1.280427405038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.421806073022 4.709431995823 1.280427405038 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.421806073022 -4.709431995823 1.280427405038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.421806073022 -4.709431995823 1.280427405038 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.274326786341 -2.350951420946 5.273241089569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.274326786341 -2.350951420946 5.273241089569 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -0.245340491561 -2.829773058051 -3.286751530049 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 34 SP 3 bf 100 - 103 -0.245340491561 -2.829773058051 -3.286751530049 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 35 SP 1 bf 104 - 107 -0.245340491561 -2.829773058051 -3.286751530049 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -0.245340491561 -2.829773058051 -3.286751530049 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -0.562787320220 -2.011534803024 -5.139561862928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -0.562787320220 -2.011534803024 -5.139561862928 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 0.245340491561 2.829773058051 -3.286751530049 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 C13 Shell 40 SP 3 bf 117 - 120 0.245340491561 2.829773058051 -3.286751530049 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 C13 Shell 41 SP 1 bf 121 - 124 0.245340491561 2.829773058051 -3.286751530049 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 0.245340491561 2.829773058051 -3.286751530049 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 0.170127782898 4.878748952782 -3.191394059657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 0.170127782898 4.878748952782 -3.191394059657 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.170127782898 -4.878748952782 -3.191394059657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.170127782898 -4.878748952782 -3.191394059657 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.562787320220 2.011534803024 -5.139561862928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.562787320220 2.011534803024 -5.139561862928 0.1612777588D+00 0.1000000000D+01 There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 68 symmetry adapted basis functions of B symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.0093750824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 3.60D-04 NBF= 68 68 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 68 68 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. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=65197294. 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) = -309.606022632 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20232 -10.20205 -10.19016 -10.18985 -10.18893 Alpha occ. eigenvalues -- -10.18888 -10.18378 -10.18378 -0.85252 -0.77586 Alpha occ. eigenvalues -- -0.76753 -0.69534 -0.64272 -0.58684 -0.56054 Alpha occ. eigenvalues -- -0.49826 -0.47822 -0.46420 -0.42154 -0.41540 Alpha occ. eigenvalues -- -0.40489 -0.38452 -0.36983 -0.34687 -0.32998 Alpha occ. eigenvalues -- -0.28295 -0.27843 -0.18927 Alpha virt. eigenvalues -- -0.06653 0.02877 0.04565 0.10041 0.11521 Alpha virt. eigenvalues -- 0.12200 0.15883 0.16990 0.17012 0.18279 Alpha virt. eigenvalues -- 0.20002 0.20753 0.24475 0.29509 0.32646 Alpha virt. eigenvalues -- 0.33067 0.35577 0.41009 0.48595 0.48682 Alpha virt. eigenvalues -- 0.50155 0.51365 0.52516 0.56315 0.56748 Alpha virt. eigenvalues -- 0.57199 0.58598 0.60648 0.62900 0.63485 Alpha virt. eigenvalues -- 0.63936 0.65995 0.67029 0.68148 0.68814 Alpha virt. eigenvalues -- 0.71239 0.81266 0.82446 0.82679 0.83666 Alpha virt. eigenvalues -- 0.85092 0.86721 0.90531 0.93198 0.94546 Alpha virt. eigenvalues -- 0.94723 0.96992 0.98523 1.04312 1.05686 Alpha virt. eigenvalues -- 1.08983 1.12084 1.14671 1.19172 1.22720 Alpha virt. eigenvalues -- 1.27793 1.31063 1.32733 1.38463 1.40503 Alpha virt. eigenvalues -- 1.46538 1.48524 1.50966 1.53287 1.54297 Alpha virt. eigenvalues -- 1.65505 1.70606 1.72443 1.73082 1.84939 Alpha virt. eigenvalues -- 1.85122 1.89028 1.92040 1.96841 1.97363 Alpha virt. eigenvalues -- 1.98483 2.05706 2.08071 2.13874 2.17082 Alpha virt. eigenvalues -- 2.19996 2.21003 2.27042 2.29764 2.32009 Alpha virt. eigenvalues -- 2.34846 2.36817 2.37845 2.49807 2.55842 Alpha virt. eigenvalues -- 2.60586 2.61769 2.66903 2.70824 2.78745 Alpha virt. eigenvalues -- 2.82603 2.83510 2.94734 3.16722 3.36310 Alpha virt. eigenvalues -- 4.06312 4.09945 4.13077 4.15890 4.17713 Alpha virt. eigenvalues -- 4.36569 4.40638 4.70486 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20232 -10.20205 -10.19016 -10.18985 -10.18893 1 1 C 1S 0.00011 0.00042 0.66257 0.63030 -0.23160 2 2S -0.00008 0.00019 0.03272 0.03169 -0.01191 3 2PX -0.00001 -0.00002 0.00000 0.00004 0.00000 4 2PY 0.00000 -0.00002 0.00006 -0.00036 -0.00007 5 2PZ 0.00006 0.00001 0.00001 -0.00004 0.00026 6 3S -0.00015 -0.00426 -0.00615 -0.01368 0.00580 7 3PX 0.00002 -0.00009 0.00003 -0.00036 0.00002 8 3PY 0.00011 0.00099 -0.00052 0.00307 0.00047 9 3PZ 0.00008 0.00223 0.00048 0.00264 -0.00197 10 4XX -0.00004 0.00006 -0.00654 -0.00596 0.00216 11 4YY 0.00002 0.00003 -0.00657 -0.00565 0.00211 12 4ZZ 0.00003 0.00006 -0.00634 -0.00580 0.00202 13 4XY -0.00001 0.00000 0.00001 -0.00004 0.00000 14 4XZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 15 4YZ -0.00002 0.00000 -0.00001 -0.00010 0.00009 16 2 C 1S 0.00880 0.00903 0.23129 0.30900 0.66274 17 2S 0.00016 0.00014 0.01111 0.01499 0.03327 18 2PX 0.00000 -0.00003 0.00000 0.00001 0.00003 19 2PY 0.00016 0.00011 0.00013 0.00005 -0.00020 20 2PZ 0.00018 0.00013 -0.00023 -0.00020 0.00005 21 3S 0.00306 0.00636 -0.00014 0.00204 -0.01188 22 3PX 0.00010 0.00036 0.00004 0.00019 -0.00029 23 3PY -0.00088 -0.00332 -0.00061 -0.00215 0.00225 24 3PZ -0.00119 -0.00040 0.00106 0.00062 -0.00019 25 4XX -0.00022 -0.00022 -0.00236 -0.00310 -0.00637 26 4YY -0.00026 -0.00030 -0.00230 -0.00308 -0.00619 27 4ZZ -0.00038 -0.00045 -0.00231 -0.00310 -0.00604 28 4XY 0.00001 -0.00002 -0.00001 0.00000 -0.00001 29 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 30 4YZ -0.00011 -0.00011 -0.00003 0.00000 -0.00008 31 3 C 1S 0.70174 0.70196 -0.00309 -0.00440 -0.00847 32 2S 0.03482 0.03531 -0.00027 -0.00021 -0.00065 33 2PX 0.00001 0.00001 0.00000 0.00001 0.00000 34 2PY 0.00015 -0.00029 0.00001 -0.00005 -0.00007 35 2PZ 0.00009 0.00011 -0.00012 -0.00006 -0.00020 36 3S -0.00884 -0.01744 0.00016 -0.00034 0.00302 37 3PX -0.00006 0.00005 -0.00003 0.00007 -0.00011 38 3PY -0.00131 0.00436 -0.00019 -0.00032 0.00036 39 3PZ -0.00038 -0.00250 0.00064 -0.00122 0.00195 40 4XX -0.00676 -0.00649 -0.00003 0.00004 -0.00004 41 4YY -0.00687 -0.00609 -0.00003 -0.00005 -0.00011 42 4ZZ -0.00653 -0.00620 -0.00004 -0.00007 -0.00021 43 4XY 0.00002 0.00001 0.00000 0.00001 0.00002 44 4XZ -0.00005 -0.00002 0.00001 0.00001 0.00004 45 4YZ -0.00009 -0.00015 -0.00001 -0.00005 -0.00009 46 4 C 1S 0.70174 -0.70196 -0.00309 0.00440 -0.00847 47 2S 0.03482 -0.03531 -0.00027 0.00021 -0.00065 48 2PX -0.00001 0.00001 0.00000 0.00001 0.00000 49 2PY -0.00015 -0.00029 -0.00001 -0.00005 0.00007 50 2PZ 0.00009 -0.00011 -0.00012 0.00006 -0.00020 51 3S -0.00884 0.01744 0.00016 0.00034 0.00302 52 3PX 0.00006 0.00005 0.00003 0.00007 0.00011 53 3PY 0.00131 0.00436 0.00019 -0.00032 -0.00036 54 3PZ -0.00038 0.00250 0.00064 0.00122 0.00195 55 4XX -0.00676 0.00649 -0.00003 -0.00004 -0.00004 56 4YY -0.00687 0.00609 -0.00003 0.00005 -0.00011 57 4ZZ -0.00653 0.00620 -0.00004 0.00007 -0.00021 58 4XY 0.00002 -0.00001 0.00000 -0.00001 0.00002 59 4XZ 0.00005 -0.00002 -0.00001 0.00001 -0.00004 60 4YZ 0.00009 -0.00015 0.00001 -0.00005 0.00009 61 5 C 1S 0.00880 -0.00903 0.23129 -0.30900 0.66274 62 2S 0.00016 -0.00014 0.01111 -0.01499 0.03327 63 2PX 0.00000 -0.00003 0.00000 0.00001 -0.00003 64 2PY -0.00016 0.00011 -0.00013 0.00005 0.00020 65 2PZ 0.00018 -0.00013 -0.00023 0.00020 0.00005 66 3S 0.00306 -0.00636 -0.00014 -0.00204 -0.01188 67 3PX -0.00010 0.00036 -0.00004 0.00019 0.00029 68 3PY 0.00088 -0.00332 0.00061 -0.00215 -0.00225 69 3PZ -0.00119 0.00040 0.00106 -0.00062 -0.00019 70 4XX -0.00022 0.00022 -0.00236 0.00310 -0.00637 71 4YY -0.00026 0.00030 -0.00230 0.00308 -0.00619 72 4ZZ -0.00038 0.00045 -0.00231 0.00310 -0.00604 73 4XY 0.00001 0.00002 -0.00001 0.00000 -0.00001 74 4XZ -0.00002 0.00004 0.00000 0.00000 0.00000 75 4YZ 0.00011 -0.00011 0.00003 0.00000 0.00008 76 6 C 1S 0.00011 -0.00042 0.66257 -0.63030 -0.23160 77 2S -0.00008 -0.00019 0.03272 -0.03169 -0.01191 78 2PX 0.00001 -0.00002 0.00000 0.00004 0.00000 79 2PY 0.00000 -0.00002 -0.00006 -0.00036 0.00007 80 2PZ 0.00006 -0.00001 0.00001 0.00004 0.00026 81 3S -0.00015 0.00426 -0.00615 0.01368 0.00580 82 3PX -0.00002 -0.00009 -0.00003 -0.00036 -0.00002 83 3PY -0.00011 0.00099 0.00052 0.00307 -0.00047 84 3PZ 0.00008 -0.00223 0.00048 -0.00264 -0.00197 85 4XX -0.00004 -0.00006 -0.00654 0.00596 0.00216 86 4YY 0.00002 -0.00003 -0.00657 0.00565 0.00211 87 4ZZ 0.00003 -0.00006 -0.00634 0.00580 0.00202 88 4XY -0.00001 0.00000 0.00001 0.00004 0.00000 89 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00001 90 4YZ 0.00002 0.00000 0.00001 -0.00010 -0.00009 91 7 H 1S -0.00001 -0.00006 -0.00030 -0.00029 0.00010 92 2S 0.00005 -0.00051 0.00122 0.00039 -0.00011 93 8 H 1S -0.00004 0.00005 -0.00010 -0.00009 -0.00026 94 2S 0.00010 0.00067 0.00055 0.00091 0.00087 95 9 H 1S -0.00004 -0.00005 -0.00010 0.00009 -0.00026 96 2S 0.00010 -0.00067 0.00055 -0.00091 0.00087 97 10 H 1S -0.00001 0.00006 -0.00030 0.00029 0.00010 98 2S 0.00005 0.00051 0.00122 -0.00039 -0.00011 99 11 C 1S 0.01421 -0.01451 -0.00028 0.00045 -0.00080 100 2S 0.00031 -0.00046 -0.00010 0.00009 -0.00016 101 2PX -0.00001 0.00006 0.00000 0.00001 0.00001 102 2PY -0.00018 0.00015 0.00002 -0.00001 0.00002 103 2PZ -0.00022 0.00027 0.00001 0.00003 0.00000 104 3S 0.00289 -0.00151 0.00066 0.00032 0.00057 105 3PX 0.00006 -0.00002 0.00008 -0.00004 0.00001 106 3PY 0.00056 -0.00069 0.00009 0.00047 0.00040 107 3PZ 0.00111 -0.00021 0.00038 -0.00034 0.00007 108 4XX -0.00024 0.00019 -0.00003 0.00002 -0.00004 109 4YY -0.00030 0.00034 0.00001 0.00001 0.00006 110 4ZZ -0.00030 0.00047 0.00004 -0.00005 0.00005 111 4XY -0.00002 0.00001 0.00000 0.00000 0.00001 112 4XZ -0.00001 0.00005 0.00001 -0.00001 0.00001 113 4YZ -0.00005 0.00007 0.00001 0.00000 0.00002 114 12 H 1S -0.00007 0.00004 0.00000 -0.00004 -0.00004 115 2S 0.00001 0.00030 0.00009 -0.00030 -0.00004 116 13 C 1S 0.01421 0.01451 -0.00028 -0.00045 -0.00080 117 2S 0.00031 0.00046 -0.00010 -0.00009 -0.00016 118 2PX 0.00001 0.00006 0.00000 0.00001 -0.00001 119 2PY 0.00018 0.00015 -0.00002 -0.00001 -0.00002 120 2PZ -0.00022 -0.00027 0.00001 -0.00003 0.00000 121 3S 0.00289 0.00151 0.00066 -0.00032 0.00057 122 3PX -0.00006 -0.00002 -0.00008 -0.00004 -0.00001 123 3PY -0.00056 -0.00069 -0.00009 0.00047 -0.00040 124 3PZ 0.00111 0.00021 0.00038 0.00034 0.00007 125 4XX -0.00024 -0.00019 -0.00003 -0.00002 -0.00004 126 4YY -0.00030 -0.00034 0.00001 -0.00001 0.00006 127 4ZZ -0.00030 -0.00047 0.00004 0.00005 0.00005 128 4XY -0.00002 -0.00001 0.00000 0.00000 0.00001 129 4XZ 0.00001 0.00005 -0.00001 -0.00001 -0.00001 130 4YZ 0.00005 0.00007 -0.00001 0.00000 -0.00002 131 14 H 1S -0.00005 -0.00001 -0.00004 -0.00005 0.00000 132 2S -0.00006 -0.00001 -0.00001 -0.00016 0.00009 133 15 H 1S -0.00005 0.00001 -0.00004 0.00005 0.00000 134 2S -0.00006 0.00001 -0.00001 0.00016 0.00009 135 16 H 1S -0.00007 -0.00004 0.00000 0.00004 -0.00004 136 2S 0.00001 -0.00030 0.00009 0.00030 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -10.18888 -10.18378 -10.18378 -0.85252 -0.77586 1 1 C 1S -0.30948 -0.00005 -0.00002 -0.07957 -0.10792 2 2S -0.01624 0.00011 -0.00005 0.15195 0.20954 3 2PX 0.00000 -0.00001 0.00000 0.00313 0.00463 4 2PY 0.00004 0.00000 0.00001 -0.01818 -0.03608 5 2PZ 0.00029 0.00001 -0.00001 -0.04909 -0.02138 6 3S 0.01715 -0.00204 0.00055 0.10532 0.14049 7 3PX 0.00039 -0.00002 -0.00005 -0.00033 0.00136 8 3PY -0.00287 0.00031 0.00010 -0.00054 -0.00958 9 3PZ -0.00651 0.00119 -0.00027 -0.00682 0.00255 10 4XX 0.00273 0.00003 -0.00002 -0.00878 -0.01119 11 4YY 0.00248 0.00001 -0.00001 0.00241 0.00478 12 4ZZ 0.00259 -0.00002 0.00002 0.00284 0.00003 13 4XY 0.00003 0.00000 0.00000 -0.00134 -0.00201 14 4XZ -0.00001 0.00000 0.00000 -0.00017 -0.00027 15 4YZ 0.00009 0.00000 0.00000 -0.00034 0.00080 16 2 C 1S 0.63033 -0.00068 0.00064 -0.08686 -0.03805 17 2S 0.03207 -0.00008 -0.00008 0.16627 0.07398 18 2PX 0.00004 0.00000 -0.00001 0.00661 0.00042 19 2PY -0.00023 0.00004 -0.00005 -0.05020 -0.02760 20 2PZ 0.00003 -0.00004 0.00002 -0.00521 0.09139 21 3S -0.01921 0.00208 0.00001 0.10151 0.04851 22 3PX -0.00072 0.00014 0.00004 0.00121 -0.00057 23 3PY 0.00673 -0.00149 0.00025 0.00386 -0.00616 24 3PZ -0.00038 0.00034 -0.00056 -0.01090 0.02426 25 4XX -0.00591 -0.00001 -0.00004 -0.00952 -0.00387 26 4YY -0.00582 0.00000 0.00001 0.00196 0.00135 27 4ZZ -0.00569 -0.00006 0.00006 0.00414 -0.00217 28 4XY 0.00001 -0.00001 0.00000 -0.00141 -0.00043 29 4XZ -0.00001 0.00002 -0.00002 -0.00062 0.00105 30 4YZ -0.00010 -0.00001 0.00004 0.00025 -0.00766 31 3 C 1S -0.00820 0.01485 -0.01454 -0.10273 0.08102 32 2S -0.00086 0.00111 -0.00108 0.19988 -0.16201 33 2PX 0.00005 0.00003 -0.00002 0.00063 -0.00644 34 2PY -0.00008 0.00017 -0.00014 -0.01474 0.00828 35 2PZ -0.00024 -0.00018 0.00027 0.01968 0.07540 36 3S 0.00848 -0.00495 0.00281 0.10428 -0.09371 37 3PX -0.00042 -0.00010 0.00014 -0.00158 -0.00102 38 3PY -0.00209 0.00022 0.00053 -0.01740 0.01132 39 3PZ 0.00635 -0.00004 -0.00125 0.01683 0.01457 40 4XX -0.00010 -0.00004 0.00004 -0.01116 0.00754 41 4YY -0.00015 0.00012 -0.00002 0.00342 -0.00397 42 4ZZ -0.00023 0.00010 -0.00010 0.00219 0.00372 43 4XY 0.00001 0.00000 0.00000 -0.00010 -0.00053 44 4XZ 0.00000 -0.00001 0.00003 -0.00124 0.00079 45 4YZ -0.00008 -0.00004 0.00003 0.00017 0.00300 46 4 C 1S 0.00820 -0.01485 -0.01454 -0.10273 0.08102 47 2S 0.00086 -0.00111 -0.00108 0.19988 -0.16201 48 2PX 0.00005 0.00003 0.00002 -0.00063 0.00644 49 2PY -0.00008 0.00017 0.00014 0.01474 -0.00828 50 2PZ 0.00024 0.00018 0.00027 0.01968 0.07540 51 3S -0.00848 0.00495 0.00281 0.10428 -0.09371 52 3PX -0.00042 -0.00010 -0.00014 0.00158 0.00102 53 3PY -0.00209 0.00022 -0.00053 0.01740 -0.01132 54 3PZ -0.00635 0.00004 -0.00125 0.01683 0.01457 55 4XX 0.00010 0.00004 0.00004 -0.01116 0.00754 56 4YY 0.00015 -0.00012 -0.00002 0.00342 -0.00397 57 4ZZ 0.00023 -0.00010 -0.00010 0.00219 0.00372 58 4XY -0.00001 0.00000 0.00000 -0.00010 -0.00053 59 4XZ 0.00000 -0.00001 -0.00003 0.00124 -0.00079 60 4YZ -0.00008 -0.00004 -0.00003 -0.00017 -0.00300 61 5 C 1S -0.63033 0.00068 0.00064 -0.08686 -0.03805 62 2S -0.03207 0.00008 -0.00008 0.16627 0.07398 63 2PX 0.00004 0.00000 0.00001 -0.00661 -0.00042 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-0.00119 -0.00027 -0.00682 0.00255 85 4XX -0.00273 -0.00003 -0.00002 -0.00878 -0.01119 86 4YY -0.00248 -0.00001 -0.00001 0.00241 0.00478 87 4ZZ -0.00259 0.00002 0.00002 0.00284 0.00003 88 4XY -0.00003 0.00000 0.00000 -0.00134 -0.00201 89 4XZ -0.00001 0.00000 0.00000 0.00017 0.00027 90 4YZ 0.00009 0.00000 0.00000 0.00034 -0.00080 91 7 H 1S 0.00024 -0.00003 -0.00002 0.02959 0.05582 92 2S 0.00082 -0.00029 0.00007 0.00228 0.01162 93 8 H 1S -0.00037 0.00007 -0.00005 0.03393 0.01447 94 2S -0.00022 0.00047 -0.00015 0.00019 0.00288 95 9 H 1S 0.00037 -0.00007 -0.00005 0.03393 0.01447 96 2S 0.00022 -0.00047 -0.00015 0.00019 0.00288 97 10 H 1S -0.00024 0.00003 -0.00002 0.02959 0.05582 98 2S -0.00082 0.00029 0.00007 0.00228 0.01162 99 11 C 1S 0.00073 0.70181 0.70180 -0.04901 0.07830 100 2S 0.00008 0.03493 0.03488 0.09246 -0.14996 101 2PX -0.00004 0.00002 0.00003 0.00457 -0.00519 102 2PY -0.00006 0.00009 -0.00001 0.02696 -0.03786 103 2PZ -0.00005 0.00006 0.00007 0.04001 -0.03916 104 3S -0.00236 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0.07471 -0.07130 136 2S 0.18650 -0.07429 0.04524 -0.09227 0.10567 131 132 133 134 135 V V V V V Eigenvalues -- 4.13077 4.15890 4.17713 4.36569 4.40638 1 1 C 1S 0.08516 -0.11855 -0.13906 0.08894 -0.27490 2 2S -0.61895 0.73482 0.77959 -0.47289 1.51921 3 2PX 0.00977 -0.00868 0.00315 -0.00844 -0.01535 4 2PY -0.09687 0.10800 -0.06903 0.10035 0.09123 5 2PZ 0.06349 -0.06093 0.12456 -0.14794 0.12104 6 3S 0.33073 0.58015 0.59369 -0.73474 2.53376 7 3PX 0.00562 0.01770 0.01565 0.00437 0.05906 8 3PY -0.02735 -0.18757 0.01248 -0.05637 -0.43184 9 3PZ -0.29658 -0.10886 -0.14085 0.21204 -0.69329 10 4XX 0.34613 -0.46177 -0.52992 0.31523 -1.00897 11 4YY 0.39446 -0.50203 -0.49517 0.36054 -1.29039 12 4ZZ 0.27701 -0.38243 -0.61652 0.46480 -1.08913 13 4XY -0.00740 0.00723 -0.00805 -0.00251 0.03374 14 4XZ -0.00372 0.00358 -0.00593 0.00628 -0.01224 15 4YZ 0.04581 -0.04273 0.07271 -0.11267 0.11920 16 2 C 1S 0.20810 -0.20365 0.14561 -0.25182 0.07107 17 2S -1.22373 1.27422 -0.81152 1.49989 -0.23019 18 2PX 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0.13629 -0.01649 -0.05480 -0.01107 39 3PZ 0.46428 0.21036 0.17074 -0.14390 0.46248 40 4XX 0.60704 0.05882 0.42265 0.71542 0.67834 41 4YY 0.71327 0.02253 0.40354 0.72170 0.90884 42 4ZZ 0.47807 0.03719 0.52476 0.97798 0.80407 43 4XY 0.00036 -0.02045 0.02509 -0.00355 0.01168 44 4XZ 0.00982 0.00418 -0.02352 -0.04717 -0.01480 45 4YZ -0.04125 0.17764 -0.14825 0.02551 -0.12816 46 4 C 1S -0.15155 -0.01221 0.11105 0.19027 -0.18080 47 2S 1.05949 0.12581 -0.59673 -1.10363 1.15344 48 2PX 0.00168 -0.02263 -0.01979 -0.00555 0.01807 49 2PY -0.12092 -0.05346 -0.09634 -0.13039 -0.01119 50 2PZ -0.00474 -0.15832 -0.17771 0.00833 0.09600 51 3S -0.20193 0.01437 -0.40463 -1.07059 0.56820 52 3PX -0.02042 0.00206 0.01052 0.00887 -0.03996 53 3PY -0.50617 0.13629 0.01649 0.05480 -0.01107 54 3PZ -0.46428 -0.21036 0.17074 -0.14390 -0.46248 55 4XX -0.60704 -0.05882 0.42265 0.71542 -0.67834 56 4YY -0.71327 -0.02253 0.40354 0.72170 -0.90884 57 4ZZ -0.47807 -0.03719 0.52476 0.97798 -0.80407 58 4XY -0.00036 0.02045 0.02509 -0.00355 -0.01168 59 4XZ 0.00982 0.00418 0.02352 0.04717 -0.01480 60 4YZ -0.04125 0.17764 0.14825 -0.02551 -0.12816 61 5 C 1S -0.20810 0.20365 0.14561 -0.25182 -0.07107 62 2S 1.22373 -1.27422 -0.81152 1.49989 0.23019 63 2PX 0.00402 -0.00810 -0.00916 0.01402 0.00120 64 2PY -0.02765 0.03403 0.05187 -0.14209 -0.06787 65 2PZ -0.02359 -0.05166 0.10767 -0.01329 -0.18057 66 3S 1.05824 -0.39946 -0.80777 1.58015 1.36250 67 3PX -0.04293 -0.01068 0.03022 -0.03221 -0.05237 68 3PY 0.49984 0.12633 -0.07479 0.30069 0.57405 69 3PZ 0.11079 -0.01033 0.01000 0.00731 0.15710 70 4XX -0.80033 0.79621 0.55032 -0.93688 -0.23919 71 4YY -0.75729 0.77763 0.55050 -1.01211 -0.22166 72 4ZZ -0.76564 0.83325 0.60990 -1.23287 -0.33338 73 4XY -0.00671 -0.00268 0.00199 0.00910 -0.00064 74 4XZ 0.00138 0.00299 -0.01348 -0.00777 0.01623 75 4YZ -0.04467 -0.01817 0.10218 0.01056 -0.13313 76 6 C 1S -0.08516 0.11855 -0.13906 0.08894 0.27490 77 2S 0.61895 -0.73482 0.77959 -0.47289 -1.51921 78 2PX 0.00977 -0.00868 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-0.08046 0.05234 0.06029 99 11 C 1S -0.19856 -0.24517 -0.25644 -0.10137 0.08571 100 2S 1.31329 1.50508 1.57063 0.61572 -0.50331 101 2PX 0.00384 -0.00503 -0.01328 -0.01230 0.01359 102 2PY -0.00506 -0.05431 -0.08053 -0.09156 0.07586 103 2PZ 0.03138 -0.08049 -0.13243 -0.11608 0.13197 104 3S 0.26014 0.87759 1.18515 0.59475 -0.77019 105 3PX -0.04408 -0.01901 0.00835 -0.00390 -0.00107 106 3PY 0.02303 -0.09693 0.01670 0.06481 -0.09431 107 3PZ -0.24187 0.00365 0.06593 0.04144 -0.05452 108 4XX -0.77229 -0.94430 -0.97571 -0.36972 0.30493 109 4YY -0.79479 -0.96010 -1.02880 -0.46013 0.36639 110 4ZZ -0.75097 -1.00674 -1.10595 -0.50609 0.48406 111 4XY -0.00135 -0.01102 -0.00979 -0.01336 0.01195 112 4XZ 0.00085 -0.01372 -0.01715 -0.01753 0.02751 113 4YZ 0.01020 -0.06831 -0.11094 -0.09640 0.09715 114 12 H 1S 0.06447 0.09181 0.08366 0.02536 -0.03173 115 2S -0.26748 -0.23701 -0.22112 -0.11627 0.14587 116 13 C 1S 0.19856 0.24517 -0.25644 -0.10137 -0.08571 117 2S -1.31329 -1.50508 1.57063 0.61572 0.50331 118 2PX 0.00384 -0.00503 0.01328 0.01230 0.01359 119 2PY -0.00506 -0.05431 0.08053 0.09156 0.07586 120 2PZ -0.03138 0.08049 -0.13243 -0.11608 -0.13197 121 3S -0.26014 -0.87759 1.18515 0.59475 0.77019 122 3PX -0.04408 -0.01901 -0.00835 0.00390 -0.00107 123 3PY 0.02303 -0.09693 -0.01670 -0.06481 -0.09431 124 3PZ 0.24187 -0.00365 0.06593 0.04144 0.05452 125 4XX 0.77229 0.94430 -0.97571 -0.36972 -0.30493 126 4YY 0.79479 0.96010 -1.02880 -0.46013 -0.36639 127 4ZZ 0.75097 1.00674 -1.10595 -0.50609 -0.48406 128 4XY 0.00135 0.01102 -0.00979 -0.01336 -0.01195 129 4XZ 0.00085 -0.01372 0.01715 0.01753 0.02751 130 4YZ 0.01020 -0.06831 0.11094 0.09640 0.09715 131 14 H 1S -0.10342 -0.07218 0.07798 0.03990 0.01935 132 2S 0.11861 0.27079 -0.26576 -0.07978 -0.09970 133 15 H 1S 0.10342 0.07218 0.07798 0.03990 -0.01935 134 2S -0.11861 -0.27079 -0.26576 -0.07978 0.09970 135 16 H 1S -0.06447 -0.09181 0.08366 0.02536 0.03173 136 2S 0.26748 0.23701 -0.22112 -0.11627 -0.14587 136 V Eigenvalues -- 4.70486 1 1 C 1S -0.16868 2 2S 0.79944 3 2PX 0.00197 4 2PY 0.01376 5 2PZ 0.14465 6 3S 2.70516 7 3PX 0.05712 8 3PY -0.47189 9 3PZ -0.99331 10 4XX -0.57227 11 4YY -0.82540 12 4ZZ -0.71209 13 4XY 0.03434 14 4XZ -0.01389 15 4YZ 0.14185 16 2 C 1S 0.18320 17 2S -0.92267 18 2PX 0.01896 19 2PY -0.13532 20 2PZ 0.04359 21 3S -2.78369 22 3PX -0.11730 23 3PY 1.11502 24 3PZ -0.05037 25 4XX 0.62165 26 4YY 0.71205 27 4ZZ 0.99328 28 4XY -0.00131 29 4XZ -0.02248 30 4YZ -0.00437 31 3 C 1S -0.24796 32 2S 1.33847 33 2PX -0.00117 34 2PY -0.01192 35 2PZ -0.00060 36 3S 2.86685 37 3PX -0.04696 38 3PY -0.72982 39 3PZ 0.95465 40 4XX -0.86665 41 4YY -1.20087 42 4ZZ -1.14002 43 4XY 0.00289 44 4XZ 0.02242 45 4YZ 0.00870 46 4 C 1S 0.24796 47 2S -1.33847 48 2PX -0.00117 49 2PY -0.01192 50 2PZ 0.00060 51 3S -2.86685 52 3PX -0.04696 53 3PY -0.72982 54 3PZ -0.95465 55 4XX 0.86665 56 4YY 1.20087 57 4ZZ 1.14002 58 4XY -0.00289 59 4XZ 0.02242 60 4YZ 0.00870 61 5 C 1S -0.18320 62 2S 0.92267 63 2PX 0.01896 64 2PY -0.13532 65 2PZ 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0.00591 0.04275 -0.00052 -0.00249 0.00419 116 13 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 117 2S -0.00037 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 119 2PY -0.00080 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 -0.00028 0.00000 0.00000 0.00000 121 3S -0.00522 0.00000 0.00000 -0.00001 0.00002 122 3PX 0.00011 0.00000 0.00000 0.00000 0.00000 123 3PY -0.00262 0.00000 0.00000 -0.00001 0.00002 124 3PZ 0.00000 -0.00171 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00007 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.05442 -0.00011 -0.00069 0.00714 -0.00116 134 2S 0.04940 -0.00004 -0.00070 0.00579 -0.00352 135 16 H 1S 0.00053 -0.00050 0.00000 0.00000 0.00000 136 2S 0.00335 -0.00151 -0.00001 -0.00004 0.00001 111 112 113 114 115 111 4XY 0.00018 112 4XZ 0.00000 0.00043 113 4YZ 0.00000 0.00000 0.00098 114 12 H 1S 0.00006 0.00026 0.00234 0.21472 115 2S 0.00001 0.00004 0.00046 0.10412 0.13415 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 117 2S 0.00000 0.00000 0.00000 0.00000 0.00012 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00010 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00045 120 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 121 3S 0.00000 0.00000 0.00000 0.00026 0.00317 122 3PX 0.00000 0.00000 0.00000 0.00003 0.00063 123 3PY 0.00000 0.00000 0.00000 0.00053 0.00335 124 3PZ 0.00000 0.00000 -0.00002 -0.00050 -0.00151 125 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 126 4YY 0.00000 0.00000 0.00000 0.00000 -0.00004 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 132 2S 0.00000 0.00000 0.00000 0.00000 -0.00012 133 15 H 1S 0.00002 0.00000 0.00005 -0.00051 -0.00787 134 2S 0.00000 0.00000 0.00000 -0.00795 -0.02400 135 16 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00052 136 2S 0.00000 0.00000 0.00001 0.00052 0.00401 116 117 118 119 120 116 13 C 1S 2.05315 117 2S -0.01375 0.31952 118 2PX 0.00000 0.00000 0.33833 119 2PY 0.00000 0.00000 0.00000 0.41458 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.42023 121 3S -0.03295 0.24420 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.14845 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.09622 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.10433 125 4XX -0.00091 -0.01152 0.00000 0.00000 0.00000 126 4YY -0.00167 0.00267 0.00000 0.00000 0.00000 127 4ZZ -0.00158 0.00130 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00200 0.03251 0.00014 0.09752 0.00025 132 2S -0.00127 0.01725 0.00010 0.05831 0.00019 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00001 0.00000 135 16 H 1S -0.00201 0.03244 0.00231 0.01596 0.08045 136 2S -0.00117 0.01599 0.00111 0.00974 0.04761 121 122 123 124 125 121 3S 0.34322 122 3PX 0.00000 0.20455 123 3PY 0.00000 0.00000 0.07480 124 3PZ 0.00000 0.00000 0.00000 0.08582 125 4XX -0.00883 0.00000 0.00000 0.00000 0.00096 126 4YY 0.00177 0.00000 0.00000 0.00000 -0.00002 127 4ZZ 0.00100 0.00000 0.00000 0.00000 0.00001 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.03176 0.00003 0.05442 -0.00011 -0.00069 132 2S 0.00782 0.00007 0.04940 -0.00004 -0.00070 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00007 0.00001 0.00007 0.00000 0.00000 135 16 H 1S 0.02985 0.00132 0.00638 0.04741 -0.00068 136 2S -0.00006 0.00064 0.00591 0.04275 -0.00052 126 127 128 129 130 126 4YY 0.00159 127 4ZZ -0.00030 0.00138 128 4XY 0.00000 0.00000 0.00018 129 4XZ 0.00000 0.00000 0.00000 0.00043 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 131 14 H 1S 0.00714 -0.00116 0.00002 0.00000 0.00005 132 2S 0.00579 -0.00352 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S -0.00095 0.00438 0.00006 0.00026 0.00234 136 2S -0.00249 0.00419 0.00001 0.00004 0.00046 131 132 133 134 135 131 14 H 1S 0.21404 132 2S 0.10492 0.13447 133 15 H 1S 0.00000 0.00000 0.21404 134 2S 0.00000 0.00000 0.10492 0.13447 135 16 H 1S -0.00051 -0.00795 0.00000 0.00000 0.21472 136 2S -0.00787 -0.02400 -0.00001 -0.00012 0.10412 136 136 2S 0.13415 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.70958 3 2PX 0.56714 4 2PY 0.74020 5 2PZ 0.76575 6 3S 0.51827 7 3PX 0.43056 8 3PY 0.18682 9 3PZ 0.21597 10 4XX -0.02414 11 4YY 0.00225 12 4ZZ 0.01063 13 4XY 0.00515 14 4XZ 0.00350 15 4YZ 0.01267 16 2 C 1S 1.99190 17 2S 0.71026 18 2PX 0.56991 19 2PY 0.74351 20 2PZ 0.75704 21 3S 0.52321 22 3PX 0.42428 23 3PY 0.23475 24 3PZ 0.20399 25 4XX -0.02422 26 4YY 0.01428 27 4ZZ 0.00162 28 4XY 0.00193 29 4XZ 0.00683 30 4YZ 0.01017 31 3 C 1S 1.99192 32 2S 0.71512 33 2PX 0.56693 34 2PY 0.73521 35 2PZ 0.76705 36 3S 0.46086 37 3PX 0.38047 38 3PY 0.10420 39 3PZ 0.08571 40 4XX -0.02335 41 4YY 0.00390 42 4ZZ 0.00265 43 4XY 0.00537 44 4XZ 0.00665 45 4YZ 0.01237 46 4 C 1S 1.99192 47 2S 0.71512 48 2PX 0.56693 49 2PY 0.73521 50 2PZ 0.76705 51 3S 0.46086 52 3PX 0.38047 53 3PY 0.10420 54 3PZ 0.08571 55 4XX -0.02335 56 4YY 0.00390 57 4ZZ 0.00265 58 4XY 0.00537 59 4XZ 0.00665 60 4YZ 0.01237 61 5 C 1S 1.99190 62 2S 0.71026 63 2PX 0.56991 64 2PY 0.74351 65 2PZ 0.75704 66 3S 0.52321 67 3PX 0.42428 68 3PY 0.23475 69 3PZ 0.20399 70 4XX -0.02422 71 4YY 0.01428 72 4ZZ 0.00162 73 4XY 0.00193 74 4XZ 0.00683 75 4YZ 0.01017 76 6 C 1S 1.99189 77 2S 0.70958 78 2PX 0.56714 79 2PY 0.74020 80 2PZ 0.76575 81 3S 0.51827 82 3PX 0.43056 83 3PY 0.18682 84 3PZ 0.21597 85 4XX -0.02414 86 4YY 0.00225 87 4ZZ 0.01063 88 4XY 0.00515 89 4XZ 0.00350 90 4YZ 0.01267 91 7 H 1S 0.53299 92 2S 0.33595 93 8 H 1S 0.53314 94 2S 0.33782 95 9 H 1S 0.53314 96 2S 0.33782 97 10 H 1S 0.53299 98 2S 0.33595 99 11 C 1S 1.99170 100 2S 0.70220 101 2PX 0.56612 102 2PY 0.74102 103 2PZ 0.75258 104 3S 0.62070 105 3PX 0.46171 106 3PY 0.29444 107 3PZ 0.28914 108 4XX -0.02485 109 4YY 0.01340 110 4ZZ 0.01022 111 4XY 0.00148 112 4XZ 0.00346 113 4YZ 0.00843 114 12 H 1S 0.52988 115 2S 0.32388 116 13 C 1S 1.99170 117 2S 0.70220 118 2PX 0.56612 119 2PY 0.74102 120 2PZ 0.75258 121 3S 0.62070 122 3PX 0.46171 123 3PY 0.29444 124 3PZ 0.28914 125 4XX -0.02485 126 4YY 0.01340 127 4ZZ 0.01022 128 4XY 0.00148 129 4XZ 0.00346 130 4YZ 0.00843 131 14 H 1S 0.52886 132 2S 0.32499 133 15 H 1S 0.52886 134 2S 0.32499 135 16 H 1S 0.52988 136 2S 0.32388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908688 0.579830 -0.015212 -0.032806 -0.024292 0.437684 2 C 0.579830 5.034115 0.404217 -0.013522 -0.058749 -0.024292 3 C -0.015212 0.404217 4.627178 0.397827 -0.013522 -0.032806 4 C -0.032806 -0.013522 0.397827 4.627178 0.404217 -0.015212 5 C -0.024292 -0.058749 -0.013522 0.404217 5.034115 0.579830 6 C 0.437684 -0.024292 -0.032806 -0.015212 0.579830 4.908688 7 H 0.356418 -0.037337 0.003631 0.000713 0.004489 -0.042458 8 H -0.044000 0.355574 -0.041486 0.004437 0.000303 0.004669 9 H 0.004669 0.000303 0.004437 -0.041486 0.355574 -0.044000 10 H -0.042458 0.004489 0.000713 0.003631 -0.037337 0.356418 11 C -0.000536 0.011577 -0.063016 0.582647 -0.083183 0.008274 12 H 0.000017 -0.000098 -0.010036 -0.013131 0.005315 -0.000275 13 C 0.008274 -0.083183 0.582647 -0.063016 0.011577 -0.000536 14 H 0.000209 -0.008591 -0.020727 0.004347 -0.000190 0.000021 15 H 0.000021 -0.000190 0.004347 -0.020727 -0.008591 0.000209 16 H -0.000275 0.005315 -0.013131 -0.010036 -0.000098 0.000017 7 8 9 10 11 12 1 C 0.356418 -0.044000 0.004669 -0.042458 -0.000536 0.000017 2 C -0.037337 0.355574 0.000303 0.004489 0.011577 -0.000098 3 C 0.003631 -0.041486 0.004437 0.000713 -0.063016 -0.010036 4 C 0.000713 0.004437 -0.041486 0.003631 0.582647 -0.013131 5 C 0.004489 0.000303 0.355574 -0.037337 -0.083183 0.005315 6 C -0.042458 0.004669 -0.044000 0.356418 0.008274 -0.000275 7 H 0.594712 -0.006330 -0.000183 -0.004484 0.000007 0.000000 8 H -0.006330 0.600554 0.000017 -0.000183 -0.000123 -0.000009 9 H -0.000183 0.000017 0.600554 -0.006330 -0.009939 0.000034 10 H -0.004484 -0.000183 -0.006330 0.594712 -0.000224 0.000003 11 C 0.000007 -0.000123 -0.009939 -0.000224 5.316581 0.343725 12 H 0.000000 -0.000009 0.000034 0.000003 0.343725 0.557105 13 C -0.000224 -0.009939 -0.000123 0.000007 -0.034013 0.006530 14 H -0.000018 0.007442 0.000002 0.000000 0.000161 -0.000127 15 H 0.000000 0.000002 0.007442 -0.000018 0.353278 -0.040328 16 H 0.000003 0.000034 -0.000009 0.000000 0.006530 0.005029 13 14 15 16 1 C 0.008274 0.000209 0.000021 -0.000275 2 C -0.083183 -0.008591 -0.000190 0.005315 3 C 0.582647 -0.020727 0.004347 -0.013131 4 C -0.063016 0.004347 -0.020727 -0.010036 5 C 0.011577 -0.000190 -0.008591 -0.000098 6 C -0.000536 0.000021 0.000209 0.000017 7 H -0.000224 -0.000018 0.000000 0.000003 8 H -0.009939 0.007442 0.000002 0.000034 9 H -0.000123 0.000002 0.007442 -0.000009 10 H 0.000007 0.000000 -0.000018 0.000000 11 C -0.034013 0.000161 0.353278 0.006530 12 H 0.006530 -0.000127 -0.040328 0.005029 13 C 5.316581 0.353278 0.000161 0.343725 14 H 0.353278 0.558362 0.000003 -0.040328 15 H 0.000161 0.000003 0.558362 -0.000127 16 H 0.343725 -0.040328 -0.000127 0.557105 Mulliken charges: 1 1 C -0.136232 2 C -0.169458 3 C 0.184939 4 C 0.184939 5 C -0.169458 6 C -0.136232 7 H 0.131058 8 H 0.129038 9 H 0.129038 10 H 0.131058 11 C -0.431746 12 H 0.146245 13 C -0.431746 14 H 0.146155 15 H 0.146155 16 H 0.146245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005173 2 C -0.040420 3 C 0.184939 4 C 0.184939 5 C -0.040420 6 C -0.005173 11 C -0.139345 13 C -0.139345 Electronic spatial extent (au): = 885.6895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1333 Tot= 0.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4159 YY= -42.4470 ZZ= -42.2620 XY= -0.4697 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0409 YY= 2.9280 ZZ= 3.1130 XY= -0.4697 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.9214 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2768 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3569 XYZ= -1.1761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.8087 YYYY= -463.2930 ZZZZ= -598.8258 XXXY= 2.2270 XXXZ= 0.0000 YYYX= -1.3401 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -103.5659 XXZZ= -129.6053 YYZZ= -185.5139 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0727 N-N= 3.240093750824D+02 E-N=-1.364263384330D+03 KE= 3.065427307258D+02 Symmetry A KE= 1.557850747996D+02 Symmetry B KE= 1.507576559262D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.202318 15.877957 2 O -10.202054 15.885003 3 O -10.190156 15.872605 4 O -10.189849 15.878295 5 O -10.188930 15.883356 6 O -10.188882 15.887431 7 O -10.183782 15.879353 8 O -10.183777 15.878998 9 O -0.852517 1.481199 10 O -0.775862 1.565357 11 O -0.767534 1.583852 12 O -0.695339 1.623905 13 O -0.642725 1.445147 14 O -0.586836 1.320414 15 O -0.560539 1.440874 16 O -0.498256 1.072738 17 O -0.478223 1.157821 18 O -0.464197 1.364441 19 O -0.421538 1.219855 20 O -0.415399 1.383239 21 O -0.404888 1.140550 22 O -0.384516 1.288513 23 O -0.369831 0.939027 24 O -0.346872 1.472573 25 O -0.329978 1.367375 26 O -0.282950 1.063670 27 O -0.278425 1.089032 28 O -0.189275 1.208787 29 V -0.066531 1.233685 30 V 0.028765 1.359408 31 V 0.045653 1.444454 32 V 0.100406 0.931428 33 V 0.115211 1.038201 34 V 0.122005 0.987970 35 V 0.158829 1.212273 36 V 0.169896 1.127547 37 V 0.170121 1.501279 38 V 0.182790 1.236399 39 V 0.200023 1.222848 40 V 0.207535 1.237318 41 V 0.244750 1.816423 42 V 0.295092 1.454597 43 V 0.326456 1.492556 44 V 0.330671 1.600667 45 V 0.355770 1.628747 46 V 0.410087 1.573052 47 V 0.485949 1.733408 48 V 0.486825 2.679020 49 V 0.501549 1.731380 50 V 0.513650 1.997872 51 V 0.525158 2.041692 52 V 0.563150 2.123424 53 V 0.567484 1.995837 54 V 0.571987 1.735878 55 V 0.585977 2.178623 56 V 0.606482 1.846762 57 V 0.629005 2.087914 58 V 0.634854 1.945152 59 V 0.639360 2.146521 60 V 0.659949 2.206859 61 V 0.670295 2.265984 62 V 0.681481 2.391301 63 V 0.688141 2.339513 64 V 0.712386 2.257127 65 V 0.812662 2.237172 66 V 0.824464 2.639834 67 V 0.826793 2.857987 68 V 0.836657 2.753591 69 V 0.850922 2.758932 70 V 0.867215 2.693518 71 V 0.905306 2.569774 72 V 0.931976 2.493804 73 V 0.945462 2.680419 74 V 0.947229 2.551433 75 V 0.969915 2.509697 76 V 0.985232 2.647152 77 V 1.043121 2.437175 78 V 1.056864 2.247093 79 V 1.089830 2.151376 80 V 1.120842 2.337901 81 V 1.146712 2.353607 82 V 1.191724 2.564315 83 V 1.227201 2.344086 84 V 1.277932 2.435421 85 V 1.310625 2.471094 86 V 1.327325 2.559497 87 V 1.384631 2.533619 88 V 1.405027 2.572563 89 V 1.465384 2.603080 90 V 1.485241 2.634292 91 V 1.509664 2.698834 92 V 1.532872 2.760930 93 V 1.542970 2.781382 94 V 1.655052 2.783606 95 V 1.706063 2.847675 96 V 1.724432 3.023416 97 V 1.730820 3.139180 98 V 1.849389 3.007033 99 V 1.851216 3.011032 100 V 1.890284 3.255820 101 V 1.920395 3.361391 102 V 1.968410 3.443648 103 V 1.973633 3.453442 104 V 1.984831 3.422001 105 V 2.057062 3.267408 106 V 2.080708 3.471179 107 V 2.138745 3.484747 108 V 2.170825 3.559008 109 V 2.199956 3.462242 110 V 2.210035 3.510798 111 V 2.270420 3.543769 112 V 2.297641 3.609248 113 V 2.320093 3.696187 114 V 2.348464 3.748826 115 V 2.368167 3.660157 116 V 2.378450 3.800931 117 V 2.498066 3.979480 118 V 2.558421 4.034832 119 V 2.605864 4.117635 120 V 2.617695 3.928022 121 V 2.669031 4.464158 122 V 2.708236 4.248471 123 V 2.787446 4.566363 124 V 2.826032 4.600418 125 V 2.835098 4.651401 126 V 2.947344 4.820257 127 V 3.167224 4.939879 128 V 3.363098 5.190721 129 V 4.063122 10.163639 130 V 4.099446 10.160881 131 V 4.130765 10.153603 132 V 4.158902 10.107102 133 V 4.177126 10.056254 134 V 4.365690 10.114422 135 V 4.406381 10.154063 136 V 4.704855 10.378151 Total kinetic energy from orbitals= 3.065427307258D+02 1|1| IMPERIAL COLLEGE-CHWS-130|SP|RB3LYP|6-31G(d)|C8H8|OHC15|28-Jan-20 18|0||# b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafi ne pop=full||Title Card Required||0,1|C,0,-1.840036,0.722065,-0.072341 |C,0,-0.677268,1.410115,-0.115003|C,0,0.62128,0.748527,0.001177|C,0,0. 62128,-0.748527,-0.001177|C,0,-0.677268,-1.410115,0.115003|C,0,-1.8400 36,-0.722065,0.072341|H,0,-2.790479,1.245528,-0.132074|H,0,-0.677573,2 .494334,-0.196985|H,0,-0.677573,-2.494334,0.196985|H,0,-2.790479,-1.24 5528,0.132074|C,0,1.739274,-1.496003,-0.145572|H,0,2.719739,-1.061267, -0.308994|C,0,1.739274,1.496003,0.145572|H,0,1.688813,2.580633,0.11717 8|H,0,1.688813,-2.580633,-0.117178|H,0,2.719739,1.061267,0.308994||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-309.6060226|RMSD=6.206e-009|Dipole =-0.0524396,0.,0.|Quadrupole=2.3144037,2.1834822,-4.4978859,0.,0.,-0.2 789691|PG=C02 [X(C8H8)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 21:39:27 2018.