Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8752. 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 23-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60703 -0.43131 0. C -0.6063 2.38565 0.00009 C -1.77488 1.64641 -0.58357 C -1.77522 0.30857 -0.58362 H -0.62063 -1.49729 -0.29509 H -0.61938 3.45166 -0.29487 H -2.58477 2.24412 -0.98636 H -2.58541 -0.28869 -0.98647 C 0.73111 0.20639 -0.41901 H 1.53217 -0.1667 0.24551 H 0.98807 -0.14989 -1.43585 C 0.73147 1.7473 -0.41912 H 0.98835 2.10331 -1.43607 H 1.53285 2.12012 0.24515 H -0.6939 -0.41829 1.10777 H -0.69308 2.37252 1.10786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5009 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1062 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5404 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1112 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1061 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.5404 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.1112 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3378 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1077 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5409 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1077 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 111.2077 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 111.4862 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 108.7241 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 109.6981 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 106.0377 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 109.5248 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 111.2082 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 111.4834 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 108.7252 calculate D2E/DX2 analytically ! ! A10 A(6,2,12) 109.6986 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 106.038 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 109.5254 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.5206 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 117.0365 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 123.4428 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.5213 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 117.0361 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 123.4425 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.0385 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 108.5463 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 114.4691 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.9693 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7133 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.7554 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 114.468 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 108.546 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 109.0393 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 108.7557 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.7135 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.9694 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -165.5124 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 14.5846 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -42.7407 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 137.3563 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,3) 78.1011 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,8) -101.8019 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) 163.7509 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) -81.2403 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) 40.4469 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) -72.6171 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) 42.3917 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 164.0789 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 43.3784 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 158.3872 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) -79.9256 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,4) 165.5147 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,7) -14.5807 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,4) 42.7439 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,7) -137.3515 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,4) -78.0976 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,7) 101.807 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,9) -40.4653 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) 81.2214 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,14) -163.7694 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,9) -164.0964 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,13) -42.4098 calculate D2E/DX2 analytically ! ! D27 D(6,2,12,14) 72.5995 calculate D2E/DX2 analytically ! ! D28 D(16,2,12,9) 79.9071 calculate D2E/DX2 analytically ! ! D29 D(16,2,12,13) -158.4062 calculate D2E/DX2 analytically ! ! D30 D(16,2,12,14) -43.397 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) 0.0018 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,8) 179.8982 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,1) -179.8964 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D35 D(1,9,12,2) 0.0127 calculate D2E/DX2 analytically ! ! D36 D(1,9,12,13) -121.5591 calculate D2E/DX2 analytically ! ! D37 D(1,9,12,14) 122.9534 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -122.9276 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 115.5007 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 0.0131 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 121.5853 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) 0.0136 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -115.474 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607029 -0.431310 0.000000 2 6 0 -0.606296 2.385645 0.000088 3 6 0 -1.774883 1.646412 -0.583567 4 6 0 -1.775218 0.308574 -0.583624 5 1 0 -0.620632 -1.497286 -0.295090 6 1 0 -0.619376 3.451664 -0.294867 7 1 0 -2.584771 2.244121 -0.986363 8 1 0 -2.585408 -0.288691 -0.986473 9 6 0 0.731110 0.206389 -0.419008 10 1 0 1.532171 -0.166699 0.245509 11 1 0 0.988069 -0.149892 -1.435845 12 6 0 0.731465 1.747295 -0.419123 13 1 0 0.988347 2.103312 -1.436073 14 1 0 1.532848 2.120116 0.245153 15 1 0 -0.693896 -0.418286 1.107770 16 1 0 -0.693084 2.372521 1.107861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816955 0.000000 3 C 2.453846 1.500904 0.000000 4 C 1.500903 2.453838 1.337838 0.000000 5 H 1.106150 3.894161 3.361302 2.162742 0.000000 6 H 3.894173 1.106149 2.162748 3.361304 4.948950 7 H 3.470203 2.215283 1.084168 2.136333 4.281802 8 H 2.215277 3.470196 2.136330 1.084168 2.408123 9 C 1.540404 2.591033 2.894952 2.513806 2.178318 10 H 2.169440 3.338822 3.861521 3.442698 2.587908 11 H 2.164529 3.321574 3.403967 2.927837 2.388454 12 C 2.591052 1.540400 2.513762 2.894899 3.517223 13 H 3.321421 2.164522 2.927621 3.403681 4.105479 14 H 3.339004 2.169447 3.442711 3.861587 4.244401 15 H 1.111247 3.016067 2.879606 2.135040 1.771334 16 H 3.015996 1.111245 2.135053 2.879586 4.116907 6 7 8 9 10 6 H 0.000000 7 H 2.408133 0.000000 8 H 4.281805 2.532812 0.000000 9 C 3.517248 3.933104 3.400943 0.000000 10 H 4.244256 4.927350 4.299665 1.105656 0.000000 11 H 4.105717 4.324178 3.604294 1.107665 1.767281 12 C 2.178322 3.400885 3.933036 1.540906 2.178586 13 H 2.388551 3.604059 4.323834 2.167697 2.876875 14 H 2.587800 4.299627 4.927402 2.178588 2.286815 15 H 4.116972 3.879331 2.824972 2.179888 2.400451 16 H 1.771335 2.825020 3.879327 3.008619 3.484688 11 12 13 14 15 11 H 0.000000 12 C 2.167692 0.000000 13 H 2.253204 1.107666 0.000000 14 H 2.876712 1.105655 1.767282 0.000000 15 H 3.061212 3.008787 3.957213 3.485109 0.000000 16 H 3.957181 2.179892 3.061255 2.400572 2.790807 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 -1.408464 0.094487 0.328036 2 6 0 1.408491 0.093768 0.328097 3 6 0 0.669255 1.299320 -0.174781 4 6 0 -0.668583 1.299650 -0.174826 5 1 0 -2.474437 0.128110 0.034544 6 1 0 2.474513 0.126873 0.034722 7 1 0 1.266962 2.134718 -0.521589 8 1 0 -1.265850 2.135345 -0.521677 9 6 0 -0.770752 -1.212071 -0.180956 10 1 0 -1.143840 -2.056452 0.427570 11 1 0 -1.127023 -1.399320 -1.212910 12 6 0 0.770154 -1.212408 -0.181082 13 1 0 1.126181 -1.399568 -1.213138 14 1 0 1.142975 -2.057088 0.427188 15 1 0 -1.395449 0.105854 1.439149 16 1 0 1.395358 0.105056 1.439207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174472 4.6014149 2.5922143 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.661610330474 0.178554718014 0.619898242310 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.661663156132 0.177195160034 0.620013962855 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.264708658884 2.455359419452 -0.330288159598 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.263438774661 2.455982324975 -0.330373473240 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.676008856678 0.242093150808 0.065279393682 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.676151301198 0.239755725174 0.065615731116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.394210391293 4.034032992228 -0.985661277399 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.392110641192 4.035217782432 -0.985826372484 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.456510285442 -2.290483156612 -0.341956534246 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -2.161543821255 -3.886130416448 0.807991038765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -2.129765455304 -2.644332413952 -2.292067981419 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 1.455380057233 -2.291119245446 -0.342194901492 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.128173032967 -2.644800291155 -2.292498386276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.159910259141 -3.887333706468 0.807268580901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.637016014434 0.200035527107 2.719596816360 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.636844914234 0.198526327774 2.719707637227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5310491189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RPM6) = -0.175956077445E-02 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.61D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.88D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.24D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.05D-07 Max=3.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.19D-07 Max=7.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.56D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=9.49D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) Virtual (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 -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35652 0.46409 0.01512 0.36623 -0.07450 2 1PX 0.09304 -0.02257 0.02422 -0.11227 0.00744 3 1PY -0.00568 -0.00903 0.18612 0.01385 -0.27832 4 1PZ -0.03847 -0.02572 -0.00132 0.08651 -0.01344 5 2 C 1S 0.35653 -0.46408 0.01503 0.36625 0.07448 6 1PX -0.09305 -0.02256 -0.02413 0.11227 0.00757 7 1PY -0.00564 0.00900 0.18613 0.01380 0.27831 8 1PZ -0.03848 0.02573 -0.00131 0.08653 0.01347 9 3 C 1S 0.35199 -0.19890 0.43288 -0.20301 0.28107 10 1PX -0.07262 -0.15546 -0.13536 0.20197 0.20580 11 1PY -0.09549 0.07843 0.05048 -0.16584 0.01374 12 1PZ 0.03056 -0.03012 0.00067 0.09871 0.01287 13 4 C 1S 0.35198 0.19882 0.43292 -0.20302 -0.28105 14 1PX 0.07258 -0.15553 0.13536 -0.20205 0.20582 15 1PY -0.09552 -0.07836 0.05040 -0.16574 -0.01382 16 1PZ 0.03057 0.03012 0.00069 0.09870 -0.01285 17 5 H 1S 0.12727 0.22556 -0.00183 0.21340 -0.04060 18 6 H 1S 0.12727 -0.22555 -0.00187 0.21341 0.04059 19 7 H 1S 0.10901 -0.10032 0.18290 -0.11904 0.20161 20 8 H 1S 0.10901 0.10029 0.18292 -0.11904 -0.20160 21 9 C 1S 0.35588 0.24441 -0.38424 -0.19742 0.34967 22 1PX 0.04897 -0.14709 -0.07147 -0.14398 -0.18692 23 1PY 0.07719 0.07743 0.06887 0.15896 -0.06349 24 1PZ 0.02087 0.02815 0.00595 0.09469 -0.00591 25 10 H 1S 0.13508 0.11459 -0.18901 -0.10169 0.22194 26 11 H 1S 0.14180 0.11493 -0.17176 -0.12883 0.20130 27 12 C 1S 0.35589 -0.24434 -0.38428 -0.19744 -0.34967 28 1PX -0.04893 -0.14714 0.07148 0.14405 -0.18689 29 1PY 0.07722 -0.07737 0.06883 0.15888 0.06357 30 1PZ 0.02089 -0.02816 0.00593 0.09469 0.00596 31 13 H 1S 0.14180 -0.11489 -0.17177 -0.12883 -0.20129 32 14 H 1S 0.13508 -0.11456 -0.18903 -0.10171 -0.22193 33 15 H 1S 0.14702 0.19283 0.00662 0.21387 -0.04129 34 16 H 1S 0.14703 -0.19282 0.00658 0.21388 0.04129 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 1 1 C 1S 0.21330 0.02537 -0.02000 -0.01692 0.03642 2 1PX -0.12528 -0.33804 -0.00860 0.03486 -0.26057 3 1PY -0.06622 0.00918 -0.06236 0.39796 -0.00486 4 1PZ 0.22717 -0.05950 0.30908 0.15231 -0.36961 5 2 C 1S -0.21328 0.02544 -0.02008 -0.01693 -0.03641 6 1PX -0.12512 0.33810 0.00851 -0.03473 -0.26050 7 1PY 0.06632 0.00900 -0.06241 0.39797 0.00482 8 1PZ -0.22733 -0.05940 0.30893 0.15246 0.36967 9 3 C 1S 0.26397 0.02287 0.01224 0.01788 0.08352 10 1PX 0.17603 0.23262 -0.07864 0.26563 0.03430 11 1PY 0.11788 0.29143 0.19514 -0.08154 0.07733 12 1PZ -0.08053 -0.14144 0.06992 0.22659 0.04245 13 4 C 1S -0.26397 0.02295 0.01214 0.01785 -0.08352 14 1PX 0.17586 -0.23252 0.07880 -0.26567 0.03458 15 1PY -0.11795 0.29159 0.19504 -0.08145 -0.07731 16 1PZ 0.08047 -0.14149 0.06998 0.22657 -0.04245 17 5 H 1S 0.13826 0.24061 -0.06025 -0.05349 0.28277 18 6 H 1S -0.13816 0.24066 -0.06028 -0.05355 -0.28271 19 7 H 1S 0.27119 0.27255 0.06121 0.02150 0.09583 20 8 H 1S -0.27112 0.27264 0.06110 0.02145 -0.09595 21 9 C 1S -0.18362 -0.00142 0.00450 -0.00973 -0.05824 22 1PX 0.07753 -0.17104 0.01444 0.27369 0.00023 23 1PY 0.10740 -0.16658 -0.21297 -0.24849 0.14076 24 1PZ 0.11289 -0.10014 0.38120 -0.17375 -0.22274 25 10 H 1S -0.11647 0.08698 0.25444 -0.00349 -0.20463 26 11 H 1S -0.18164 0.11956 -0.21754 0.07974 0.10632 27 12 C 1S 0.18362 -0.00148 0.00459 -0.00972 0.05820 28 1PX 0.07757 0.17093 -0.01443 -0.27382 0.00034 29 1PY -0.10738 -0.16662 -0.21305 -0.24841 -0.14081 30 1PZ -0.11312 -0.10011 0.38112 -0.17367 0.22268 31 13 H 1S 0.18178 0.11947 -0.21747 0.07970 -0.10628 32 14 H 1S 0.11640 0.08698 0.25448 -0.00340 0.20463 33 15 H 1S 0.24191 -0.02760 0.20139 0.10675 -0.25112 34 16 H 1S -0.24200 -0.02752 0.20126 0.10683 0.25118 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S 0.01269 0.09695 0.00565 -0.02405 -0.00268 2 1PX 0.13276 0.43090 -0.00013 -0.02614 0.32985 3 1PY -0.04911 0.00682 -0.17649 0.34543 -0.03082 4 1PZ -0.10396 -0.13768 0.31441 0.17513 0.03614 5 2 C 1S 0.01267 -0.09694 0.00567 0.02406 -0.00266 6 1PX -0.13294 0.43089 0.00004 -0.02601 -0.32990 7 1PY -0.04905 -0.00709 -0.17645 -0.34542 -0.03099 8 1PZ -0.10380 0.13770 0.31436 -0.17517 0.03600 9 3 C 1S -0.02796 -0.03610 -0.06306 0.01216 0.01181 10 1PX 0.35800 0.00424 -0.10377 0.00122 0.26173 11 1PY 0.10451 0.27712 0.28730 0.15089 0.01772 12 1PZ -0.14850 -0.08757 0.04390 -0.12895 0.08653 13 4 C 1S -0.02801 0.03610 -0.06304 -0.01218 0.01180 14 1PX -0.35792 0.00412 0.10390 0.00140 -0.26173 15 1PY 0.10465 -0.27710 0.28731 -0.15087 0.01768 16 1PZ -0.14854 0.08756 0.04389 0.12888 0.08664 17 5 H 1S -0.06897 -0.24445 -0.06385 -0.02165 -0.27853 18 6 H 1S -0.06914 0.24447 -0.06380 0.02189 -0.27853 19 7 H 1S 0.23255 0.17442 0.07756 0.14587 0.12198 20 8 H 1S 0.23249 -0.17442 0.07762 -0.14599 0.12182 21 9 C 1S 0.07518 0.04093 0.02754 -0.00120 -0.01904 22 1PX 0.31145 0.00544 0.10384 0.02777 -0.44082 23 1PY 0.23677 0.27616 0.20647 -0.24221 0.03275 24 1PZ 0.18945 -0.04920 -0.25170 -0.35140 -0.02851 25 10 H 1S -0.09816 -0.16358 -0.24595 -0.01484 0.08072 26 11 H 1S -0.19771 0.01867 0.14699 0.29467 0.12514 27 12 C 1S 0.07521 -0.04092 0.02755 0.00122 -0.01904 28 1PX -0.31132 0.00528 -0.10380 0.02747 0.44086 29 1PY 0.23686 -0.27611 0.20655 0.24217 0.03275 30 1PZ 0.18958 0.04917 -0.25175 0.35141 -0.02820 31 13 H 1S -0.19771 -0.01872 0.14707 -0.29476 0.12483 32 14 H 1S -0.09813 0.16355 -0.24599 0.01466 0.08078 33 15 H 1S -0.07013 -0.04985 0.24699 0.13214 0.03618 34 16 H 1S -0.07001 0.04983 0.24697 -0.13215 0.03611 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S 0.01472 -0.00828 0.01485 -0.06264 0.08394 2 1PX -0.01096 -0.04305 0.01608 -0.05694 0.18857 3 1PY 0.24086 -0.04611 -0.01449 0.48055 -0.05463 4 1PZ -0.20941 -0.17941 0.00339 0.04652 -0.08358 5 2 C 1S -0.01473 -0.00828 -0.01486 -0.06264 -0.08388 6 1PX -0.01106 0.04304 0.01609 0.05719 0.18851 7 1PY -0.24084 -0.04612 0.01448 0.48053 0.05447 8 1PZ 0.20942 -0.17940 -0.00339 0.04656 0.08352 9 3 C 1S -0.01727 0.00423 0.00510 -0.08127 0.04957 10 1PX -0.02388 -0.01085 0.00175 -0.07915 0.13145 11 1PY 0.25933 0.23583 0.25880 0.19534 -0.09194 12 1PZ -0.08871 0.59123 0.63789 -0.10975 -0.01979 13 4 C 1S 0.01727 0.00423 -0.00510 -0.08127 -0.04960 14 1PX -0.02399 0.01092 0.00167 0.07926 0.13152 15 1PY -0.25932 0.23583 -0.25881 0.19531 0.09192 16 1PZ 0.08869 0.59122 -0.63789 -0.10974 0.01979 17 5 H 1S 0.07098 0.07935 -0.03231 -0.01478 0.15956 18 6 H 1S -0.07096 0.07934 0.03230 -0.01480 -0.15956 19 7 H 1S 0.18564 -0.01111 -0.00557 -0.12866 -0.07293 20 8 H 1S -0.18565 -0.01111 0.00557 -0.12866 0.07293 21 9 C 1S -0.01009 0.05134 -0.03904 0.11938 0.14092 22 1PX 0.01300 -0.00441 0.05153 -0.10576 0.59319 23 1PY -0.24173 0.10350 -0.07974 0.34558 -0.08508 24 1PZ 0.27581 0.05970 -0.03143 0.12553 -0.03219 25 10 H 1S 0.28393 -0.01324 0.01970 0.11472 0.06945 26 11 H 1S -0.19631 -0.03914 0.00748 0.07808 0.05609 27 12 C 1S 0.01007 0.05135 0.03904 0.11935 -0.14096 28 1PX 0.01312 0.00447 0.05157 0.10604 0.59320 29 1PY 0.24173 0.10351 0.07971 0.34551 0.08472 30 1PZ -0.27581 0.05969 0.03144 0.12558 0.03208 31 13 H 1S 0.19638 -0.03912 -0.00748 0.07804 -0.05611 32 14 H 1S -0.28391 -0.01327 -0.01971 0.11473 -0.06946 33 15 H 1S -0.16843 -0.18279 0.11109 -0.00160 0.01134 34 16 H 1S 0.16845 -0.18278 -0.11108 -0.00161 -0.01128 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S 0.24757 -0.01281 0.17485 0.05655 -0.03182 2 1PX 0.30825 0.02606 0.25119 0.20282 0.21229 3 1PY 0.08589 0.47947 -0.00656 0.04244 -0.00856 4 1PZ -0.28479 -0.00481 -0.23115 0.11890 0.31580 5 2 C 1S 0.24759 0.01285 -0.17482 0.05658 0.03178 6 1PX -0.30824 0.02577 0.25113 -0.20279 0.21229 7 1PY 0.08614 -0.47947 0.00646 0.04249 0.00847 8 1PZ -0.28484 0.00472 0.23118 0.11872 -0.31572 9 3 C 1S -0.16969 0.15896 0.07284 -0.05302 -0.12201 10 1PX -0.12784 0.20811 0.28870 -0.03412 0.18695 11 1PY 0.31294 -0.19992 -0.14513 0.05188 0.10195 12 1PZ -0.09867 0.14310 -0.00431 -0.03702 0.03254 13 4 C 1S -0.16965 -0.15898 -0.07286 -0.05301 0.12198 14 1PX 0.12792 0.20824 0.28879 0.03413 0.18692 15 1PY 0.31281 0.19987 0.14503 0.05183 -0.10209 16 1PZ -0.09865 -0.14311 0.00431 -0.03706 -0.03251 17 5 H 1S 0.03445 0.02422 0.03969 0.19707 0.32340 18 6 H 1S 0.03450 -0.02423 -0.03967 0.19697 -0.32332 19 7 H 1S -0.08683 -0.05799 -0.13655 0.00811 -0.06933 20 8 H 1S -0.08686 0.05796 0.13654 0.00810 0.06941 21 9 C 1S -0.09762 0.15063 -0.24573 -0.02954 -0.03742 22 1PX 0.05622 -0.05683 -0.23913 0.00056 -0.11061 23 1PY -0.18545 0.30872 -0.24134 -0.16654 -0.06241 24 1PZ -0.13822 0.10290 -0.15644 0.33525 0.15742 25 10 H 1S 0.04915 0.06403 0.02714 -0.31434 -0.14983 26 11 H 1S -0.10132 0.00828 -0.09342 0.34289 0.14258 27 12 C 1S -0.09757 -0.15066 0.24572 -0.02960 0.03741 28 1PX -0.05645 -0.05699 -0.23900 -0.00058 -0.11062 29 1PY -0.18537 -0.30868 0.24139 -0.16666 0.06260 30 1PZ -0.13825 -0.10300 0.15662 0.33508 -0.15760 31 13 H 1S -0.10131 -0.00832 0.09352 0.34280 -0.14276 32 14 H 1S 0.04916 -0.06398 -0.02722 -0.31424 0.15004 33 15 H 1S 0.12173 0.01638 0.11459 -0.18860 -0.31352 34 16 H 1S 0.12173 -0.01634 -0.11463 -0.18845 0.31349 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.05707 0.22870 -0.21937 0.09212 0.27055 2 1PX 0.25291 -0.01769 0.00818 0.02233 -0.15080 3 1PY 0.01016 0.05796 0.02035 -0.02135 0.12328 4 1PZ 0.23505 -0.01860 -0.26922 0.19771 0.02810 5 2 C 1S -0.05710 -0.22873 -0.21806 -0.09502 0.27056 6 1PX -0.25301 -0.01768 -0.00845 0.02224 0.15086 7 1PY 0.01026 -0.05797 0.02010 0.02168 0.12318 8 1PZ 0.23519 0.01852 -0.26655 -0.20125 0.02814 9 3 C 1S -0.13005 0.38974 -0.15936 0.21199 -0.24551 10 1PX -0.08616 -0.19908 -0.12268 -0.08947 -0.22416 11 1PY -0.09149 0.01211 -0.14898 0.15584 -0.10220 12 1PZ 0.02088 -0.00726 0.08427 -0.03667 0.03617 13 4 C 1S -0.13012 -0.38973 -0.15644 -0.21417 -0.24548 14 1PX 0.08604 -0.19909 0.12384 -0.08784 0.22411 15 1PY -0.09148 -0.01203 -0.14699 -0.15780 -0.10227 16 1PZ 0.02089 0.00726 0.08381 0.03779 0.03616 17 5 H 1S 0.34485 -0.17961 0.06448 0.00816 -0.28317 18 6 H 1S 0.34500 0.17957 0.06455 -0.00729 -0.28317 19 7 H 1S 0.21977 -0.20577 0.29224 -0.22814 0.35482 20 8 H 1S 0.21975 0.20577 0.28917 0.23213 0.35478 21 9 C 1S -0.08419 -0.01210 -0.12660 -0.07051 0.09011 22 1PX 0.02606 0.01168 0.05895 0.00880 -0.04062 23 1PY 0.12520 -0.17680 0.06930 0.15552 -0.06618 24 1PZ -0.17927 0.21726 0.14312 -0.30818 -0.00567 25 10 H 1S 0.26002 -0.21539 0.05838 0.31417 -0.09404 26 11 H 1S -0.08945 0.18574 0.21217 -0.19115 -0.07001 27 12 C 1S -0.08419 0.01207 -0.12749 0.06885 0.09003 28 1PX -0.02597 0.01170 -0.05903 0.00801 0.04058 29 1PY 0.12527 0.17685 0.07131 -0.15465 -0.06614 30 1PZ -0.17922 -0.21722 0.13901 0.31002 -0.00574 31 13 H 1S -0.08945 -0.18571 0.20956 0.19393 -0.07000 32 14 H 1S 0.26001 0.21542 0.06253 -0.31338 -0.09393 33 15 H 1S -0.21385 -0.13304 0.36157 -0.23878 -0.17842 34 16 H 1S -0.21401 0.13313 0.35831 0.24354 -0.17844 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.21037 0.06295 0.07375 -0.33548 2 1PX 0.09013 -0.25381 0.08794 0.10841 3 1PY 0.10169 -0.03925 -0.03942 -0.02335 4 1PZ -0.02093 -0.03654 -0.00378 -0.12546 5 2 C 1S -0.21018 -0.06356 -0.07376 0.33551 6 1PX -0.08931 -0.25406 0.08796 0.10842 7 1PY 0.10159 0.03970 0.03941 0.02329 8 1PZ -0.02102 0.03648 0.00380 0.12550 9 3 C 1S -0.03516 -0.16305 -0.00521 0.17668 10 1PX -0.02437 0.37560 -0.14609 -0.10905 11 1PY -0.04832 0.21621 -0.18644 0.23201 12 1PZ 0.00979 -0.09956 0.06560 -0.11824 13 4 C 1S -0.03568 0.16294 0.00518 -0.17668 14 1PX 0.02321 0.37556 -0.14598 -0.10918 15 1PY -0.04767 -0.21653 0.18649 -0.23195 16 1PZ 0.00949 0.09960 -0.06561 0.11822 17 5 H 1S 0.19426 -0.24644 0.01517 0.23772 18 6 H 1S 0.19352 0.24701 -0.01516 -0.23774 19 7 H 1S 0.06407 -0.23271 0.20705 -0.23635 20 8 H 1S 0.06337 0.23290 -0.20701 0.23634 21 9 C 1S 0.34837 -0.12057 -0.38303 -0.08264 22 1PX -0.21247 0.07807 0.03539 -0.04092 23 1PY -0.11030 0.08963 0.14056 0.10541 24 1PZ -0.04657 0.10561 0.09139 0.10306 25 10 H 1S -0.30364 0.09938 0.29155 0.04700 26 11 H 1S -0.31133 0.19734 0.34331 0.12341 27 12 C 1S 0.34789 0.12168 0.38314 0.08267 28 1PX 0.21215 0.07869 0.03538 -0.04096 29 1PY -0.11003 -0.09001 -0.14059 -0.10540 30 1PZ -0.04630 -0.10578 -0.09145 -0.10308 31 13 H 1S -0.31064 -0.19833 -0.34341 -0.12345 32 14 H 1S -0.30321 -0.10037 -0.29164 -0.04703 33 15 H 1S 0.14751 -0.00513 -0.05183 0.29735 34 16 H 1S 0.14747 0.00554 0.05183 -0.29739 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX -0.04082 1.07266 3 1PY -0.00481 -0.00397 0.98636 4 1PZ 0.02589 0.04392 -0.00284 1.11387 5 2 C 1S -0.02973 -0.02089 0.00259 0.01218 1.08200 6 1PX 0.02089 0.00970 -0.00002 -0.01697 0.04081 7 1PY 0.00258 -0.00001 -0.05097 -0.00207 -0.00483 8 1PZ 0.01218 0.01698 -0.00208 -0.01657 0.02590 9 3 C 1S -0.00201 -0.01022 -0.00051 -0.00526 0.22970 10 1PX 0.00741 0.01807 0.02186 -0.00501 0.20207 11 1PY 0.00438 -0.01302 0.00440 -0.02486 -0.35716 12 1PZ -0.01158 -0.00667 -0.01847 -0.05426 0.13744 13 4 C 1S 0.22970 0.24546 0.37754 -0.16993 -0.00201 14 1PX -0.20226 -0.11392 -0.31390 0.13768 -0.00741 15 1PY -0.35706 -0.31728 -0.41052 0.25519 0.00438 16 1PZ 0.13743 0.12779 0.24022 0.04706 -0.01158 17 5 H 1S 0.51185 -0.80245 0.02569 -0.25617 0.01047 18 6 H 1S 0.01047 0.00518 -0.00095 -0.00263 0.51185 19 7 H 1S 0.04481 0.04346 0.06664 -0.02686 -0.01874 20 8 H 1S -0.01874 -0.01317 -0.02412 0.01830 0.04481 21 9 C 1S 0.19896 0.20120 -0.36085 -0.14846 -0.00075 22 1PX -0.15518 -0.04805 0.26403 0.10485 -0.00426 23 1PY 0.38397 0.30772 -0.51447 -0.23748 -0.00697 24 1PZ 0.14553 0.11472 -0.23716 -0.02214 -0.00344 25 10 H 1S -0.00896 -0.00869 0.00118 0.00214 0.01890 26 11 H 1S 0.00084 0.00175 0.00527 0.00732 0.01974 27 12 C 1S -0.00075 -0.01090 -0.00226 -0.00875 0.19896 28 1PX 0.00425 0.02250 -0.02043 -0.00420 0.15537 29 1PY -0.00698 0.00536 0.00880 -0.00312 0.38387 30 1PZ -0.00343 0.00229 0.00406 -0.00148 0.14559 31 13 H 1S 0.01973 0.01572 -0.03116 -0.00833 0.00085 32 14 H 1S 0.01891 0.01631 -0.03106 -0.01277 -0.00895 33 15 H 1S 0.50153 0.03797 -0.00023 0.84136 0.00339 34 16 H 1S 0.00339 0.00837 0.00108 0.00657 0.50153 6 7 8 9 10 6 1PX 1.07267 7 1PY 0.00393 0.98636 8 1PZ -0.04393 -0.00282 1.11386 9 3 C 1S -0.24525 0.37768 -0.16993 1.11073 10 1PX -0.11358 0.31374 -0.13755 0.04379 1.00416 11 1PY 0.31710 -0.41086 0.25526 0.04571 0.03256 12 1PZ -0.12767 0.24030 0.04705 -0.01478 -0.01173 13 4 C 1S 0.01022 -0.00052 -0.00526 0.32295 -0.50968 14 1PX 0.01807 -0.02187 0.00500 0.50967 -0.60706 15 1PY 0.01302 0.00441 -0.02486 -0.00729 -0.00405 16 1PZ 0.00666 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1.02251 12 1PZ -0.00476 1.01892 13 4 C 1S -0.00704 0.00510 1.11073 14 1PX 0.00446 -0.00338 -0.04377 1.00412 15 1PY 0.25045 0.29569 0.04574 -0.03255 1.02254 16 1PZ 0.29568 0.85288 -0.01478 0.01172 -0.00476 17 5 H 1S 0.01202 0.03260 -0.00734 -0.00175 0.00137 18 6 H 1S 0.00138 -0.01331 0.03733 0.04673 0.01200 19 7 H 1S 0.61416 -0.25508 -0.01876 -0.02039 0.00310 20 8 H 1S 0.00309 -0.00432 0.57511 -0.43854 0.61438 21 9 C 1S 0.02906 0.03022 -0.00005 -0.00292 0.00360 22 1PX 0.00780 -0.03482 -0.00188 0.00722 -0.00860 23 1PY 0.02999 0.06212 -0.00615 0.01057 0.00586 24 1PZ 0.01222 0.02153 0.00747 -0.00786 -0.00018 25 10 H 1S -0.00872 -0.01451 0.03593 -0.02676 -0.04297 26 11 H 1S -0.00617 -0.00600 -0.00030 0.00057 0.00461 27 12 C 1S 0.00360 0.00257 -0.01993 -0.00318 0.02907 28 1PX 0.00859 -0.00273 0.01334 -0.01600 -0.00778 29 1PY 0.00586 -0.02856 -0.01369 -0.01044 0.03000 30 1PZ -0.00018 -0.00114 -0.00574 -0.00524 0.01223 31 13 H 1S 0.00462 0.00978 0.00346 -0.00109 -0.00616 32 14 H 1S -0.04299 0.02097 0.00628 0.00194 -0.00873 33 15 H 1S -0.03871 -0.10022 0.00340 0.00193 0.01687 34 16 H 1S 0.01687 0.03661 0.00043 0.00418 -0.03871 16 17 18 19 20 16 1PZ 1.01892 17 5 H 1S -0.01332 0.87140 18 6 H 1S 0.03260 0.00404 0.87140 19 7 H 1S -0.00432 -0.01162 -0.01618 0.86539 20 8 H 1S -0.25511 -0.01618 -0.01162 -0.01303 0.86539 21 9 C 1S 0.00257 -0.01082 0.03561 0.00823 0.02544 22 1PX 0.00272 -0.00503 0.05810 0.00370 -0.01837 23 1PY -0.02855 -0.01097 0.00782 0.00447 0.04451 24 1PZ -0.00114 -0.00161 0.00442 0.00280 0.01637 25 10 H 1S 0.02096 0.00779 -0.00558 0.00724 -0.00908 26 11 H 1S 0.00979 -0.01482 -0.00589 0.00254 0.00335 27 12 C 1S 0.03022 0.03561 -0.01082 0.02544 0.00824 28 1PX 0.03486 -0.05810 0.00503 0.01839 -0.00370 29 1PY 0.06210 0.00784 -0.01097 0.04449 0.00447 30 1PZ 0.02154 0.00443 -0.00162 0.01638 0.00280 31 13 H 1S -0.00600 -0.00588 -0.01481 0.00336 0.00254 32 14 H 1S -0.01452 -0.00558 0.00778 -0.00908 0.00725 33 15 H 1S 0.03661 0.01864 -0.00117 0.00270 0.02999 34 16 H 1S 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0.05939 -0.00687 -0.00452 -0.01096 -0.00317 34 16 H 1S 0.00232 0.00264 -0.00141 0.00153 -0.00914 31 32 33 34 31 13 H 1S 0.87163 32 14 H 1S 0.01489 0.87775 33 15 H 1S 0.00231 0.00453 0.85909 34 16 H 1S 0.05940 -0.01735 0.02379 0.85909 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00000 1.07266 3 1PY 0.00000 0.00000 0.98636 4 1PZ 0.00000 0.00000 0.00000 1.11387 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08200 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08739 22 1PX 0.00000 0.99658 23 1PY 0.00000 0.00000 1.03207 24 1PZ 0.00000 0.00000 0.00000 1.12750 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.87775 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.87163 27 12 C 1S 0.00000 1.08738 28 1PX 0.00000 0.00000 0.99655 29 1PY 0.00000 0.00000 0.00000 1.03211 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.12749 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87163 32 14 H 1S 0.00000 0.87775 33 15 H 1S 0.00000 0.00000 0.85909 34 16 H 1S 0.00000 0.00000 0.00000 0.85909 Gross orbital populations: 1 1 1 C 1S 1.08200 2 1PX 1.07266 3 1PY 0.98636 4 1PZ 1.11387 5 2 C 1S 1.08200 6 1PX 1.07267 7 1PY 0.98636 8 1PZ 1.11386 9 3 C 1S 1.11073 10 1PX 1.00416 11 1PY 1.02251 12 1PZ 1.01892 13 4 C 1S 1.11073 14 1PX 1.00412 15 1PY 1.02254 16 1PZ 1.01892 17 5 H 1S 0.87140 18 6 H 1S 0.87140 19 7 H 1S 0.86539 20 8 H 1S 0.86539 21 9 C 1S 1.08739 22 1PX 0.99658 23 1PY 1.03207 24 1PZ 1.12750 25 10 H 1S 0.87775 26 11 H 1S 0.87163 27 12 C 1S 1.08738 28 1PX 0.99655 29 1PY 1.03211 30 1PZ 1.12749 31 13 H 1S 0.87163 32 14 H 1S 0.87775 33 15 H 1S 0.85909 34 16 H 1S 0.85909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156311 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156308 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871403 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871404 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.243539 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877754 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871629 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243537 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871626 0.000000 0.000000 0.000000 14 H 0.000000 0.877755 0.000000 0.000000 15 H 0.000000 0.000000 0.859088 0.000000 16 H 0.000000 0.000000 0.000000 0.859087 Mulliken charges: 1 1 C -0.254888 2 C -0.254887 3 C -0.156311 4 C -0.156308 5 H 0.128597 6 H 0.128596 7 H 0.134608 8 H 0.134608 9 C -0.243539 10 H 0.122246 11 H 0.128371 12 C -0.243537 13 H 0.128374 14 H 0.122245 15 H 0.140912 16 H 0.140913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014621 2 C 0.014622 3 C -0.021702 4 C -0.021700 9 C 0.007078 12 C 0.007082 APT charges: 1 1 C -0.254888 2 C -0.254887 3 C -0.156311 4 C -0.156308 5 H 0.128597 6 H 0.128596 7 H 0.134608 8 H 0.134608 9 C -0.243539 10 H 0.122246 11 H 0.128371 12 C -0.243537 13 H 0.128374 14 H 0.122245 15 H 0.140912 16 H 0.140913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014621 2 C 0.014622 3 C -0.021702 4 C -0.021700 9 C 0.007078 12 C 0.007082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465310491189D+02 E-N=-2.511311850682D+02 KE=-2.116453429326D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075090 -1.102321 2 O -0.946653 -0.975136 3 O -0.944849 -0.963530 4 O -0.796566 -0.808408 5 O -0.757998 -0.774283 6 O -0.625962 -0.661278 7 O -0.616352 -0.613078 8 O -0.592565 -0.598003 9 O -0.512982 -0.471818 10 O -0.497594 -0.525329 11 O -0.495993 -0.488775 12 O -0.471816 -0.475545 13 O -0.469793 -0.482087 14 O -0.420441 -0.429126 15 O -0.416470 -0.418817 16 O -0.395576 -0.424550 17 O -0.348248 -0.370183 18 V 0.054431 -0.251980 19 V 0.147468 -0.186531 20 V 0.156869 -0.183715 21 V 0.170404 -0.193742 22 V 0.171293 -0.167644 23 V 0.186960 -0.185792 24 V 0.202051 -0.242541 25 V 0.211699 -0.222165 26 V 0.213573 -0.235153 27 V 0.229042 -0.223178 28 V 0.232567 -0.228069 29 V 0.232697 -0.216052 30 V 0.238189 -0.227290 31 V 0.240657 -0.235136 32 V 0.240685 -0.176969 33 V 0.242181 -0.231101 34 V 0.247332 -0.211741 Total kinetic energy from orbitals=-2.116453429326D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.015 -0.004 25.516 0.000 -2.241 20.717 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016250 -0.000211843 -0.000190728 2 6 -0.000016662 0.000211806 -0.000190863 3 6 -0.000011172 0.000093420 0.000175837 4 6 -0.000011640 -0.000093201 0.000175933 5 1 0.000001897 0.000219782 -0.000015244 6 1 0.000001762 -0.000219793 -0.000015283 7 1 0.000055207 -0.000036537 0.000072412 8 1 0.000055139 0.000036416 0.000072341 9 6 -0.000001331 -0.000068911 0.000116393 10 1 -0.000052244 0.000013484 -0.000005174 11 1 0.000008448 0.000016758 0.000080580 12 6 -0.000001286 0.000068750 0.000115821 13 1 0.000008428 -0.000016736 0.000080632 14 1 -0.000052028 -0.000013439 -0.000004934 15 1 0.000015860 -0.000075380 -0.000233992 16 1 0.000015873 0.000075425 -0.000233731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233992 RMS 0.000105691 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235383 RMS 0.000076955 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00000 0.00290 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03095 0.03285 0.03355 Eigenvalues --- 0.03451 0.03818 0.04464 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10051 0.10367 0.10433 0.14251 0.15548 Eigenvalues --- 0.16640 0.24278 0.24740 0.25317 0.25328 Eigenvalues --- 0.25386 0.25404 0.26113 0.27110 0.27485 Eigenvalues --- 0.27911 0.33153 0.34431 0.35856 0.37303 Eigenvalues --- 0.43441 0.71341 RFO step: Lambda=-3.92409203D-05 EMin= 2.56748886D-06 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01384603 RMS(Int)= 0.00009414 Iteration 2 RMS(Cart)= 0.00011938 RMS(Int)= 0.00002424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83630 -0.00012 0.00000 -0.00109 -0.00109 2.83521 R2 2.09032 -0.00021 0.00000 -0.00015 -0.00015 2.09017 R3 2.91094 -0.00008 0.00000 -0.00080 -0.00080 2.91014 R4 2.09995 -0.00024 0.00000 -0.00064 -0.00064 2.09931 R5 2.83630 -0.00012 0.00000 -0.00109 -0.00109 2.83521 R6 2.09032 -0.00021 0.00000 -0.00016 -0.00016 2.09016 R7 2.91093 -0.00007 0.00000 -0.00081 -0.00081 2.91012 R8 2.09995 -0.00024 0.00000 -0.00065 -0.00065 2.09930 R9 2.52815 0.00008 0.00000 -0.00040 -0.00041 2.52774 R10 2.04878 -0.00009 0.00000 0.00034 0.00034 2.04912 R11 2.04878 -0.00009 0.00000 0.00034 0.00034 2.04912 R12 2.08939 -0.00005 0.00000 0.00020 0.00020 2.08959 R13 2.09318 -0.00008 0.00000 -0.00003 -0.00003 2.09315 R14 2.91189 0.00008 0.00000 -0.00037 -0.00037 2.91152 R15 2.09319 -0.00008 0.00000 -0.00003 -0.00003 2.09316 R16 2.08939 -0.00005 0.00000 0.00020 0.00020 2.08958 A1 1.94094 0.00001 0.00000 -0.00210 -0.00207 1.93887 A2 1.94580 0.00007 0.00000 0.00528 0.00521 1.95101 A3 1.89759 -0.00006 0.00000 -0.00123 -0.00122 1.89637 A4 1.91459 0.00002 0.00000 -0.00175 -0.00172 1.91287 A5 1.85071 0.00001 0.00000 -0.00037 -0.00038 1.85033 A6 1.91157 -0.00006 0.00000 -0.00010 -0.00009 1.91147 A7 1.94095 0.00001 0.00000 -0.00208 -0.00205 1.93889 A8 1.94575 0.00007 0.00000 0.00518 0.00511 1.95086 A9 1.89761 -0.00006 0.00000 -0.00119 -0.00118 1.89643 A10 1.91460 0.00002 0.00000 -0.00173 -0.00170 1.91290 A11 1.85071 0.00001 0.00000 -0.00036 -0.00037 1.85034 A12 1.91158 -0.00006 0.00000 -0.00008 -0.00007 1.91151 A13 2.08603 0.00003 0.00000 0.00463 0.00455 2.09058 A14 2.04267 -0.00003 0.00000 -0.00243 -0.00239 2.04028 A15 2.15448 0.00000 0.00000 -0.00220 -0.00216 2.15232 A16 2.08604 0.00003 0.00000 0.00465 0.00457 2.09061 A17 2.04266 -0.00003 0.00000 -0.00245 -0.00241 2.04026 A18 2.15448 0.00000 0.00000 -0.00221 -0.00217 2.15231 A19 1.90308 -0.00003 0.00000 -0.00127 -0.00124 1.90184 A20 1.89449 0.00002 0.00000 -0.00044 -0.00042 1.89407 A21 1.99786 0.00002 0.00000 0.00426 0.00418 2.00205 A22 1.84951 0.00000 0.00000 -0.00057 -0.00059 1.84893 A23 1.91486 0.00006 0.00000 -0.00114 -0.00111 1.91375 A24 1.89814 -0.00007 0.00000 -0.00118 -0.00117 1.89697 A25 1.99784 0.00002 0.00000 0.00422 0.00414 2.00199 A26 1.89449 0.00002 0.00000 -0.00045 -0.00043 1.89405 A27 1.90310 -0.00003 0.00000 -0.00124 -0.00122 1.90188 A28 1.89815 -0.00007 0.00000 -0.00117 -0.00115 1.89699 A29 1.91486 0.00006 0.00000 -0.00113 -0.00110 1.91376 A30 1.84952 0.00000 0.00000 -0.00057 -0.00058 1.84894 D1 -2.88874 0.00007 0.00000 0.01920 0.01922 -2.86952 D2 0.25455 0.00001 0.00000 0.02135 0.02136 0.27591 D3 -0.74597 0.00015 0.00000 0.01921 0.01923 -0.72673 D4 2.39732 0.00010 0.00000 0.02136 0.02137 2.41869 D5 1.36312 0.00009 0.00000 0.02159 0.02159 1.38472 D6 -1.77678 0.00003 0.00000 0.02375 0.02374 -1.75304 D7 2.85799 -0.00008 0.00000 -0.01804 -0.01805 2.83994 D8 -1.41791 -0.00008 0.00000 -0.01963 -0.01963 -1.43754 D9 0.70593 -0.00015 0.00000 -0.01861 -0.01862 0.68731 D10 -1.26741 0.00000 0.00000 -0.01831 -0.01832 -1.28573 D11 0.73987 -0.00001 0.00000 -0.01990 -0.01990 0.71997 D12 2.86372 -0.00007 0.00000 -0.01888 -0.01889 2.84483 D13 0.75710 -0.00001 0.00000 -0.01981 -0.01981 0.73728 D14 2.76438 -0.00002 0.00000 -0.02140 -0.02139 2.74299 D15 -1.39496 -0.00008 0.00000 -0.02038 -0.02038 -1.41534 D16 2.88878 -0.00007 0.00000 -0.01912 -0.01913 2.86965 D17 -0.25448 -0.00001 0.00000 -0.02121 -0.02122 -0.27570 D18 0.74602 -0.00015 0.00000 -0.01909 -0.01911 0.72692 D19 -2.39724 -0.00010 0.00000 -0.02118 -0.02120 -2.41843 D20 -1.36306 -0.00009 0.00000 -0.02146 -0.02146 -1.38452 D21 1.77687 -0.00003 0.00000 -0.02356 -0.02355 1.75332 D22 -0.70625 0.00015 0.00000 0.01793 0.01794 -0.68831 D23 1.41758 0.00008 0.00000 0.01893 0.01894 1.43652 D24 -2.85832 0.00008 0.00000 0.01736 0.01737 -2.84094 D25 -2.86402 0.00007 0.00000 0.01824 0.01824 -2.84578 D26 -0.74019 0.00001 0.00000 0.01924 0.01924 -0.72095 D27 1.26710 0.00000 0.00000 0.01767 0.01768 1.28478 D28 1.39464 0.00008 0.00000 0.01970 0.01970 1.41434 D29 -2.76471 0.00002 0.00000 0.02071 0.02070 -2.74401 D30 -0.75742 0.00001 0.00000 0.01914 0.01913 -0.73829 D31 0.00003 0.00000 0.00000 0.00006 0.00006 0.00009 D32 3.13982 0.00006 0.00000 -0.00223 -0.00223 3.13759 D33 -3.13978 -0.00006 0.00000 0.00230 0.00229 -3.13749 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00022 0.00000 0.00000 0.00047 0.00047 0.00069 D36 -2.12161 0.00002 0.00000 -0.00094 -0.00093 -2.12254 D37 2.14594 0.00002 0.00000 0.00101 0.00100 2.14694 D38 -2.14549 -0.00002 0.00000 -0.00006 -0.00006 -2.14555 D39 2.01587 0.00000 0.00000 -0.00147 -0.00146 2.01441 D40 0.00023 0.00000 0.00000 0.00048 0.00048 0.00071 D41 2.12206 -0.00002 0.00000 0.00190 0.00190 2.12396 D42 0.00024 0.00000 0.00000 0.00050 0.00050 0.00073 D43 -2.01540 0.00000 0.00000 0.00245 0.00243 -2.01297 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.052465 0.001800 NO RMS Displacement 0.013831 0.001200 NO Predicted change in Energy=-1.986137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606340 -0.436877 -0.008471 2 6 0 -0.605562 2.391191 -0.008245 3 6 0 -1.777458 1.646346 -0.576449 4 6 0 -1.777788 0.308723 -0.576601 5 1 0 -0.619058 -1.497249 -0.322853 6 1 0 -0.617797 3.451679 -0.322245 7 1 0 -2.594211 2.242223 -0.968432 8 1 0 -2.594843 -0.286650 -0.968728 9 6 0 0.732383 0.206494 -0.415206 10 1 0 1.528476 -0.165323 0.256136 11 1 0 0.999624 -0.148724 -1.429743 12 6 0 0.732670 1.747204 -0.415588 13 1 0 0.999298 2.101841 -1.430492 14 1 0 1.529371 2.119063 0.255003 15 1 0 -0.693196 -0.444473 1.099009 16 1 0 -0.692150 2.398420 1.099254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828068 0.000000 3 C 2.456407 1.500330 0.000000 4 C 1.500328 2.456382 1.337623 0.000000 5 H 1.106068 3.901170 3.359820 2.160690 0.000000 6 H 3.901212 1.106065 2.160708 3.359828 4.948928 7 H 3.471416 2.213341 1.084346 2.135064 4.278043 8 H 2.213325 3.471397 2.135059 1.084348 2.405500 9 C 1.539980 2.593957 2.898012 2.517431 2.176618 10 H 2.168224 3.340625 3.860640 3.442318 2.592520 11 H 2.163832 3.323921 3.415051 2.941280 2.379886 12 C 2.594012 1.539972 2.517298 2.897853 3.515998 13 H 3.323448 2.163813 2.940619 3.414178 4.098706 14 H 3.341184 2.168246 3.442367 3.860855 4.245867 15 H 1.110906 3.045435 2.890382 2.133381 1.770742 16 H 3.045213 1.110902 2.133422 2.890317 4.147766 6 7 8 9 10 6 H 0.000000 7 H 2.405526 0.000000 8 H 4.278055 2.528873 0.000000 9 C 3.516085 3.939096 3.408814 0.000000 10 H 4.245435 4.928731 4.303111 1.105763 0.000000 11 H 4.099452 4.341092 3.626534 1.107648 1.766960 12 C 2.176628 3.408639 3.938891 1.540709 2.177677 13 H 2.380183 3.625812 4.340042 2.166654 2.874852 14 H 2.592183 4.303010 4.928906 2.177680 2.284387 15 H 4.147969 3.886708 2.813664 2.179193 2.392528 16 H 1.770746 2.813816 3.886694 3.021162 3.494969 11 12 13 14 15 11 H 0.000000 12 C 2.166637 0.000000 13 H 2.250565 1.107650 0.000000 14 H 2.874346 1.105760 1.766966 0.000000 15 H 3.057400 3.021679 3.968202 3.496265 0.000000 16 H 3.968106 2.179206 3.057543 2.392897 2.842893 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 -1.413995 0.095447 0.318867 2 6 0 1.414072 0.093403 0.319056 3 6 0 0.669765 1.300720 -0.170212 4 6 0 -0.667858 1.301652 -0.170348 5 1 0 -2.474350 0.129449 0.006015 6 1 0 2.474576 0.125958 0.006563 7 1 0 1.266015 2.141399 -0.507182 8 1 0 -1.262857 2.143169 -0.507448 9 6 0 -0.771201 -1.213651 -0.175721 10 1 0 -1.143393 -2.052335 0.441365 11 1 0 -1.126503 -1.412888 -1.205745 12 6 0 0.769508 -1.214595 -0.176113 13 1 0 1.124062 -1.413510 -1.206459 14 1 0 1.140993 -2.054165 0.440187 15 1 0 -1.421590 0.108695 1.429669 16 1 0 1.421301 0.106375 1.429858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100253 4.6009874 2.5812937 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4726775138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000525 0.000001 0.000227 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RPM6) = -0.178017058002E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000953 -0.000019963 -0.000017720 2 6 0.000001155 0.000019468 -0.000017453 3 6 -0.000010100 0.000003032 0.000008406 4 6 -0.000010371 -0.000002783 0.000008669 5 1 -0.000000987 0.000001742 -0.000003837 6 1 -0.000000938 -0.000001728 -0.000003755 7 1 0.000001536 -0.000000279 0.000001717 8 1 0.000001523 0.000000289 0.000001733 9 6 0.000008395 -0.000000945 0.000008001 10 1 -0.000001186 0.000002842 0.000001162 11 1 0.000000630 -0.000001032 0.000001420 12 6 0.000008055 0.000001175 0.000007233 13 1 0.000000445 0.000001046 0.000001390 14 1 -0.000001154 -0.000002776 0.000001069 15 1 0.000001012 -0.000007445 0.000000982 16 1 0.000001031 0.000007359 0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019963 RMS 0.000006791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016053 RMS 0.000004754 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.06D-05 DEPred=-1.99D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.3037D-01 Trust test= 1.04D+00 RLast= 1.10D-01 DXMaxT set to 3.30D-01 ITU= 1 0 Eigenvalues --- 0.00000 0.00275 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03093 0.03280 0.03355 Eigenvalues --- 0.03451 0.03818 0.04448 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10049 0.10367 0.10433 0.14250 0.15547 Eigenvalues --- 0.16641 0.24278 0.24739 0.25317 0.25328 Eigenvalues --- 0.25386 0.25406 0.26119 0.27110 0.27491 Eigenvalues --- 0.27911 0.33153 0.34430 0.35857 0.37302 Eigenvalues --- 0.43482 0.71337 Eigenvalue 1 is 2.57D-06 Eigenvector: D42 D43 D39 D41 D36 1 -0.24270 -0.23846 -0.23844 -0.23487 -0.23486 D40 D38 D37 D35 D14 1 -0.23420 -0.23062 -0.23062 -0.22704 0.17030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.43021896D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07401 -0.07401 Iteration 1 RMS(Cart)= 0.00108577 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83521 0.00001 -0.00008 0.00003 -0.00005 2.83516 R2 2.09017 0.00000 -0.00001 0.00005 0.00004 2.09020 R3 2.91014 0.00001 -0.00006 0.00004 -0.00002 2.91012 R4 2.09931 0.00000 -0.00005 0.00006 0.00001 2.09932 R5 2.83521 0.00001 -0.00008 0.00004 -0.00004 2.83517 R6 2.09016 0.00000 -0.00001 0.00004 0.00003 2.09019 R7 2.91012 0.00001 -0.00006 0.00002 -0.00004 2.91009 R8 2.09930 0.00000 -0.00005 0.00005 0.00001 2.09931 R9 2.52774 0.00002 -0.00003 0.00001 -0.00003 2.52772 R10 2.04912 0.00000 0.00002 0.00001 0.00004 2.04915 R11 2.04912 0.00000 0.00003 0.00002 0.00004 2.04916 R12 2.08959 0.00000 0.00001 0.00001 0.00002 2.08961 R13 2.09315 0.00000 0.00000 0.00001 0.00001 2.09316 R14 2.91152 0.00001 -0.00003 0.00001 -0.00002 2.91150 R15 2.09316 0.00000 0.00000 0.00002 0.00002 2.09317 R16 2.08958 0.00000 0.00001 0.00000 0.00002 2.08960 A1 1.93887 0.00000 -0.00015 -0.00002 -0.00017 1.93870 A2 1.95101 0.00000 0.00039 0.00004 0.00042 1.95143 A3 1.89637 0.00000 -0.00009 0.00000 -0.00009 1.89629 A4 1.91287 0.00000 -0.00013 0.00000 -0.00012 1.91275 A5 1.85033 0.00000 -0.00003 -0.00002 -0.00005 1.85027 A6 1.91147 0.00000 -0.00001 -0.00001 -0.00002 1.91146 A7 1.93889 0.00000 -0.00015 0.00001 -0.00014 1.93875 A8 1.95086 0.00000 0.00038 -0.00010 0.00028 1.95114 A9 1.89643 0.00000 -0.00009 0.00006 -0.00003 1.89640 A10 1.91290 0.00000 -0.00013 0.00003 -0.00010 1.91280 A11 1.85034 0.00000 -0.00003 -0.00001 -0.00004 1.85030 A12 1.91151 0.00000 -0.00001 0.00002 0.00002 1.91152 A13 2.09058 0.00000 0.00034 0.00001 0.00034 2.09092 A14 2.04028 0.00000 -0.00018 -0.00001 -0.00018 2.04010 A15 2.15232 0.00000 -0.00016 0.00000 -0.00016 2.15216 A16 2.09061 0.00000 0.00034 0.00004 0.00038 2.09099 A17 2.04026 0.00000 -0.00018 -0.00003 -0.00020 2.04005 A18 2.15231 0.00000 -0.00016 -0.00002 -0.00017 2.15214 A19 1.90184 0.00000 -0.00009 -0.00001 -0.00010 1.90174 A20 1.89407 0.00000 -0.00003 -0.00002 -0.00005 1.89402 A21 2.00205 0.00000 0.00031 0.00005 0.00036 2.00240 A22 1.84893 0.00000 -0.00004 0.00001 -0.00003 1.84889 A23 1.91375 0.00000 -0.00008 -0.00004 -0.00012 1.91364 A24 1.89697 -0.00001 -0.00009 0.00000 -0.00009 1.89688 A25 2.00199 0.00000 0.00031 0.00000 0.00030 2.00229 A26 1.89405 0.00000 -0.00003 -0.00003 -0.00006 1.89399 A27 1.90188 0.00000 -0.00009 0.00003 -0.00006 1.90182 A28 1.89699 -0.00001 -0.00009 0.00002 -0.00007 1.89693 A29 1.91376 0.00000 -0.00008 -0.00003 -0.00011 1.91365 A30 1.84894 0.00000 -0.00004 0.00002 -0.00002 1.84891 D1 -2.86952 0.00001 0.00142 0.00011 0.00153 -2.86799 D2 0.27591 0.00000 0.00158 0.00008 0.00167 0.27758 D3 -0.72673 0.00001 0.00142 0.00013 0.00155 -0.72518 D4 2.41869 0.00001 0.00158 0.00010 0.00169 2.42038 D5 1.38472 0.00001 0.00160 0.00014 0.00174 1.38646 D6 -1.75304 0.00000 0.00176 0.00012 0.00188 -1.75116 D7 2.83994 -0.00001 -0.00134 -0.00052 -0.00186 2.83809 D8 -1.43754 -0.00001 -0.00145 -0.00052 -0.00197 -1.43951 D9 0.68731 -0.00001 -0.00138 -0.00050 -0.00188 0.68543 D10 -1.28573 0.00000 -0.00136 -0.00051 -0.00187 -1.28760 D11 0.71997 0.00000 -0.00147 -0.00051 -0.00199 0.71799 D12 2.84483 -0.00001 -0.00140 -0.00050 -0.00190 2.84293 D13 0.73728 0.00000 -0.00147 -0.00054 -0.00201 0.73527 D14 2.74299 0.00000 -0.00158 -0.00054 -0.00213 2.74086 D15 -1.41534 -0.00001 -0.00151 -0.00053 -0.00204 -1.41738 D16 2.86965 -0.00001 -0.00142 0.00001 -0.00140 2.86824 D17 -0.27570 0.00000 -0.00157 0.00011 -0.00146 -0.27716 D18 0.72692 -0.00001 -0.00141 0.00004 -0.00137 0.72554 D19 -2.41843 -0.00001 -0.00157 0.00014 -0.00143 -2.41986 D20 -1.38452 -0.00001 -0.00159 0.00004 -0.00155 -1.38607 D21 1.75332 0.00000 -0.00174 0.00014 -0.00161 1.75171 D22 -0.68831 0.00001 0.00133 -0.00042 0.00091 -0.68741 D23 1.43652 0.00001 0.00140 -0.00043 0.00097 1.43749 D24 -2.84094 0.00001 0.00129 -0.00041 0.00088 -2.84006 D25 -2.84578 0.00001 0.00135 -0.00038 0.00097 -2.84481 D26 -0.72095 0.00000 0.00142 -0.00039 0.00104 -0.71991 D27 1.28478 0.00000 0.00131 -0.00036 0.00094 1.28572 D28 1.41434 0.00001 0.00146 -0.00040 0.00106 1.41540 D29 -2.74401 0.00000 0.00153 -0.00040 0.00113 -2.74289 D30 -0.73829 0.00000 0.00142 -0.00038 0.00104 -0.73725 D31 0.00009 0.00000 0.00000 0.00008 0.00009 0.00018 D32 3.13759 0.00001 -0.00016 0.00011 -0.00006 3.13753 D33 -3.13749 -0.00001 0.00017 -0.00002 0.00015 -3.13734 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D35 0.00069 0.00000 0.00003 0.00064 0.00067 0.00136 D36 -2.12254 0.00000 -0.00007 0.00067 0.00060 -2.12194 D37 2.14694 0.00000 0.00007 0.00065 0.00073 2.14767 D38 -2.14555 0.00000 0.00000 0.00064 0.00063 -2.14492 D39 2.01441 0.00000 -0.00011 0.00067 0.00056 2.01497 D40 0.00071 0.00000 0.00004 0.00065 0.00069 0.00139 D41 2.12396 0.00000 0.00014 0.00064 0.00078 2.12474 D42 0.00073 0.00000 0.00004 0.00068 0.00071 0.00145 D43 -2.01297 0.00000 0.00018 0.00066 0.00084 -2.01213 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004478 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-1.052763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606319 -0.437341 -0.009189 2 6 0 -0.605481 2.391622 -0.008764 3 6 0 -1.777655 1.646398 -0.575834 4 6 0 -1.777979 0.308789 -0.576123 5 1 0 -0.618961 -1.497244 -0.325222 6 1 0 -0.617691 3.451745 -0.324059 7 1 0 -2.594903 2.242176 -0.966992 8 1 0 -2.595527 -0.286404 -0.967556 9 6 0 0.732522 0.206510 -0.414736 10 1 0 1.528064 -0.164971 0.257464 11 1 0 1.000880 -0.148853 -1.428934 12 6 0 0.732709 1.747210 -0.415503 13 1 0 0.999684 2.101542 -1.430431 14 1 0 1.529269 2.119177 0.255212 15 1 0 -0.693279 -0.446717 1.098276 16 1 0 -0.691912 2.400247 1.098740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828964 0.000000 3 C 2.456641 1.500307 0.000000 4 C 1.500303 2.456592 1.337610 0.000000 5 H 1.106088 3.901744 3.359742 2.160562 0.000000 6 H 3.901828 1.106083 2.160598 3.359758 4.948989 7 H 3.471550 2.213218 1.084366 2.134977 4.277789 8 H 2.213187 3.471512 2.134968 1.084371 2.405315 9 C 1.539970 2.594182 2.898314 2.517761 2.176533 10 H 2.168151 3.340518 3.860469 3.442271 2.593104 11 H 2.163791 3.324349 3.416280 2.942580 2.379123 12 C 2.594292 1.539953 2.517498 2.898000 3.515913 13 H 3.323417 2.163755 2.941276 3.414559 4.097897 14 H 3.341621 2.168194 3.442369 3.860895 4.246210 15 H 1.110914 3.047854 2.891306 2.133302 1.770729 16 H 3.047416 1.110905 2.133383 2.891177 4.150112 6 7 8 9 10 6 H 0.000000 7 H 2.405366 0.000000 8 H 4.277813 2.528580 0.000000 9 C 3.516084 3.939629 3.409470 0.000000 10 H 4.245358 4.928742 4.303420 1.105774 0.000000 11 H 4.099369 4.342817 3.628490 1.107654 1.766952 12 C 2.176553 3.409124 3.939226 1.540700 2.177592 13 H 2.379708 3.627066 4.340747 2.166601 2.874936 14 H 2.592437 4.303220 4.929089 2.177597 2.284150 15 H 4.150512 3.887371 2.812812 2.179179 2.391800 16 H 1.770737 2.813113 3.887341 3.021938 3.495195 11 12 13 14 15 11 H 0.000000 12 C 2.166567 0.000000 13 H 2.250395 1.107658 0.000000 14 H 2.873935 1.105769 1.766964 0.000000 15 H 3.057073 3.022959 3.969144 3.497754 0.000000 16 H 3.968954 2.179205 3.057356 2.392527 2.846964 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 -1.414406 0.096439 0.318097 2 6 0 1.414555 0.092453 0.318469 3 6 0 0.670664 1.300403 -0.169795 4 6 0 -0.666945 1.302221 -0.170064 5 1 0 -2.474271 0.131134 0.003592 6 1 0 2.474713 0.124330 0.004675 7 1 0 1.267369 2.141085 -0.506019 8 1 0 -1.261208 2.144535 -0.506542 9 6 0 -0.771999 -1.213342 -0.175151 10 1 0 -1.144406 -2.051209 0.442934 11 1 0 -1.127582 -1.413610 -1.204884 12 6 0 0.768699 -1.215178 -0.175927 13 1 0 1.122813 -1.414800 -1.206296 14 1 0 1.139740 -2.054783 0.440610 15 1 0 -1.423768 0.109937 1.428890 16 1 0 1.423193 0.105402 1.429265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093089 4.6009388 2.5804414 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4673604952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000002 0.000333 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RPM6) = -0.178028307684E-02 A.U. after 8 cycles NFock= 7 Conv=0.85D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000056 -0.000002005 -0.000001679 2 6 0.000000273 0.000001256 -0.000001205 3 6 -0.000000668 0.000000517 0.000000501 4 6 -0.000001078 -0.000000106 0.000000948 5 1 -0.000000130 0.000000095 -0.000000276 6 1 -0.000000029 -0.000000056 -0.000000076 7 1 0.000000177 -0.000000012 0.000000007 8 1 0.000000151 0.000000028 0.000000042 9 6 0.000000969 0.000000073 0.000001248 10 1 -0.000000154 0.000000234 0.000000177 11 1 0.000000208 -0.000000024 0.000000117 12 6 0.000000425 0.000000298 0.000000048 13 1 -0.000000226 -0.000000010 0.000000008 14 1 -0.000000016 -0.000000080 -0.000000092 15 1 0.000000075 -0.000000574 0.000000120 16 1 0.000000077 0.000000366 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001357 RMS 0.000000382 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.12D-07 DEPred=-1.05D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.88D-03 DXMaxT set to 3.30D-01 ITU= 0 1 0 Eigenvalues --- 0.00000 0.00260 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03091 0.03273 0.03355 Eigenvalues --- 0.03451 0.03818 0.04434 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10048 0.10367 0.10433 0.14250 0.15547 Eigenvalues --- 0.16637 0.24278 0.24738 0.25317 0.25328 Eigenvalues --- 0.25386 0.25406 0.26117 0.27110 0.27490 Eigenvalues --- 0.27911 0.33153 0.34430 0.35857 0.37302 Eigenvalues --- 0.43473 0.71318 Eigenvalue 1 is 2.55D-06 Eigenvector: D42 D43 D39 D41 D36 1 -0.24267 -0.23863 -0.23823 -0.23500 -0.23472 D40 D37 D38 D35 D14 1 -0.23419 -0.23068 -0.23055 -0.22704 0.17263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.71612096D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.89393 0.11888 -0.01280 Iteration 1 RMS(Cart)= 0.00048691 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83516 0.00000 -0.00001 0.00000 -0.00001 2.83516 R2 2.09020 0.00000 -0.00001 0.00001 0.00001 2.09021 R3 2.91012 0.00000 -0.00001 0.00002 0.00001 2.91013 R4 2.09932 0.00000 -0.00001 0.00002 0.00001 2.09933 R5 2.83517 0.00000 -0.00001 0.00001 0.00000 2.83517 R6 2.09019 0.00000 -0.00001 0.00000 0.00000 2.09019 R7 2.91009 0.00000 -0.00001 -0.00001 -0.00002 2.91007 R8 2.09931 0.00000 -0.00001 0.00000 -0.00001 2.09930 R9 2.52772 0.00000 0.00000 0.00000 0.00000 2.52771 R10 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R11 2.04916 0.00000 0.00000 0.00001 0.00001 2.04917 R12 2.08961 0.00000 0.00000 0.00000 0.00001 2.08962 R13 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 R14 2.91150 0.00000 0.00000 0.00000 0.00000 2.91150 R15 2.09317 0.00000 0.00000 0.00001 0.00000 2.09317 R16 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 A1 1.93870 0.00000 -0.00001 -0.00002 -0.00003 1.93867 A2 1.95143 0.00000 0.00002 0.00012 0.00015 1.95158 A3 1.89629 0.00000 -0.00001 -0.00005 -0.00005 1.89623 A4 1.91275 0.00000 -0.00001 -0.00002 -0.00003 1.91272 A5 1.85027 0.00000 0.00000 -0.00002 -0.00002 1.85026 A6 1.91146 0.00000 0.00000 -0.00003 -0.00003 1.91143 A7 1.93875 0.00000 -0.00001 0.00002 0.00001 1.93876 A8 1.95114 0.00000 0.00004 -0.00014 -0.00010 1.95104 A9 1.89640 0.00000 -0.00001 0.00006 0.00004 1.89644 A10 1.91280 0.00000 -0.00001 0.00003 0.00002 1.91282 A11 1.85030 0.00000 0.00000 0.00001 0.00001 1.85031 A12 1.91152 0.00000 0.00000 0.00003 0.00003 1.91155 A13 2.09092 0.00000 0.00002 -0.00003 -0.00001 2.09091 A14 2.04010 0.00000 -0.00001 0.00002 0.00001 2.04011 A15 2.15216 0.00000 -0.00001 0.00001 0.00000 2.15216 A16 2.09099 0.00000 0.00002 0.00004 0.00006 2.09105 A17 2.04005 0.00000 -0.00001 -0.00002 -0.00003 2.04002 A18 2.15214 0.00000 -0.00001 -0.00001 -0.00002 2.15211 A19 1.90174 0.00000 -0.00001 -0.00003 -0.00004 1.90170 A20 1.89402 0.00000 0.00000 0.00001 0.00001 1.89403 A21 2.00240 0.00000 0.00002 0.00005 0.00007 2.00247 A22 1.84889 0.00000 0.00000 -0.00001 -0.00001 1.84888 A23 1.91364 0.00000 0.00000 -0.00001 -0.00001 1.91362 A24 1.89688 0.00000 -0.00001 -0.00002 -0.00002 1.89686 A25 2.00229 0.00000 0.00002 -0.00005 -0.00003 2.00226 A26 1.89399 0.00000 0.00000 -0.00002 -0.00002 1.89397 A27 1.90182 0.00000 -0.00001 0.00004 0.00003 1.90185 A28 1.89693 0.00000 -0.00001 0.00002 0.00001 1.89694 A29 1.91365 0.00000 0.00000 0.00000 0.00000 1.91364 A30 1.84891 0.00000 0.00000 0.00001 0.00001 1.84892 D1 -2.86799 0.00000 0.00008 0.00012 0.00020 -2.86778 D2 0.27758 0.00000 0.00010 0.00018 0.00028 0.27785 D3 -0.72518 0.00000 0.00008 0.00017 0.00025 -0.72493 D4 2.42038 0.00000 0.00009 0.00023 0.00032 2.42070 D5 1.38646 0.00000 0.00009 0.00018 0.00027 1.38673 D6 -1.75116 0.00000 0.00010 0.00024 0.00034 -1.75082 D7 2.83809 0.00000 -0.00003 -0.00088 -0.00092 2.83717 D8 -1.43951 0.00000 -0.00004 -0.00090 -0.00094 -1.44046 D9 0.68543 0.00000 -0.00004 -0.00088 -0.00092 0.68451 D10 -1.28760 0.00000 -0.00004 -0.00084 -0.00087 -1.28847 D11 0.71799 0.00000 -0.00004 -0.00086 -0.00090 0.71709 D12 2.84293 0.00000 -0.00004 -0.00084 -0.00088 2.84206 D13 0.73527 0.00000 -0.00004 -0.00089 -0.00093 0.73435 D14 2.74086 0.00000 -0.00005 -0.00091 -0.00095 2.73991 D15 -1.41738 0.00000 -0.00004 -0.00088 -0.00093 -1.41831 D16 2.86824 0.00000 -0.00010 0.00010 0.00001 2.86825 D17 -0.27716 0.00000 -0.00012 0.00019 0.00007 -0.27709 D18 0.72554 0.00000 -0.00010 0.00015 0.00005 0.72560 D19 -2.41986 0.00000 -0.00012 0.00023 0.00011 -2.41975 D20 -1.38607 0.00000 -0.00011 0.00016 0.00005 -1.38602 D21 1.75171 0.00000 -0.00013 0.00025 0.00012 1.75183 D22 -0.68741 0.00000 0.00013 -0.00086 -0.00073 -0.68814 D23 1.43749 0.00000 0.00014 -0.00089 -0.00075 1.43674 D24 -2.84006 0.00000 0.00013 -0.00086 -0.00073 -2.84079 D25 -2.84481 0.00000 0.00013 -0.00082 -0.00069 -2.84550 D26 -0.71991 0.00000 0.00014 -0.00084 -0.00070 -0.72061 D27 1.28572 0.00000 0.00013 -0.00081 -0.00069 1.28503 D28 1.41540 0.00000 0.00014 -0.00086 -0.00072 1.41468 D29 -2.74289 0.00000 0.00015 -0.00088 -0.00074 -2.74362 D30 -0.73725 0.00000 0.00014 -0.00086 -0.00072 -0.73797 D31 0.00018 0.00000 -0.00001 0.00016 0.00015 0.00033 D32 3.13753 0.00000 -0.00002 0.00010 0.00008 3.13761 D33 -3.13734 0.00000 0.00001 0.00007 0.00008 -3.13726 D34 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D35 0.00136 0.00000 -0.00007 0.00120 0.00113 0.00249 D36 -2.12194 0.00000 -0.00008 0.00124 0.00116 -2.12078 D37 2.14767 0.00000 -0.00006 0.00122 0.00115 2.14882 D38 -2.14492 0.00000 -0.00007 0.00121 0.00114 -2.14378 D39 2.01497 0.00000 -0.00008 0.00125 0.00117 2.01614 D40 0.00139 0.00000 -0.00007 0.00123 0.00116 0.00256 D41 2.12474 0.00000 -0.00006 0.00123 0.00117 2.12592 D42 0.00145 0.00000 -0.00007 0.00127 0.00121 0.00265 D43 -2.01213 0.00000 -0.00006 0.00125 0.00119 -2.01094 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-3.322297D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1061 -DE/DX = 0.0 ! ! R3 R(1,9) 1.54 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1109 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1061 -DE/DX = 0.0 ! ! R7 R(2,12) 1.54 -DE/DX = 0.0 ! ! R8 R(2,16) 1.1109 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3376 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0844 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0844 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1058 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1077 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5407 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1077 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1058 -DE/DX = 0.0 ! ! A1 A(4,1,5) 111.0793 -DE/DX = 0.0 ! ! A2 A(4,1,9) 111.8089 -DE/DX = 0.0 ! ! A3 A(4,1,15) 108.6492 -DE/DX = 0.0 ! ! A4 A(5,1,9) 109.5925 -DE/DX = 0.0 ! ! A5 A(5,1,15) 106.0128 -DE/DX = 0.0 ! ! A6 A(9,1,15) 109.5186 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.0822 -DE/DX = 0.0 ! ! A8 A(3,2,12) 111.792 -DE/DX = 0.0 ! ! A9 A(3,2,16) 108.6558 -DE/DX = 0.0 ! ! A10 A(6,2,12) 109.5955 -DE/DX = 0.0 ! ! A11 A(6,2,16) 106.0146 -DE/DX = 0.0 ! ! A12 A(12,2,16) 109.5223 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.8007 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.8892 -DE/DX = 0.0 ! ! A15 A(4,3,7) 123.3097 -DE/DX = 0.0 ! ! A16 A(1,4,3) 119.8049 -DE/DX = 0.0 ! ! A17 A(1,4,8) 116.8864 -DE/DX = 0.0 ! ! A18 A(3,4,8) 123.3083 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.9616 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.5195 -DE/DX = 0.0 ! ! A21 A(1,9,12) 114.7292 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.9338 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6432 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.6835 -DE/DX = 0.0 ! ! A25 A(2,12,9) 114.7226 -DE/DX = 0.0 ! ! A26 A(2,12,13) 108.5176 -DE/DX = 0.0 ! ! A27 A(2,12,14) 108.9663 -DE/DX = 0.0 ! ! A28 A(9,12,13) 108.6858 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.6439 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.9349 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -164.3235 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 15.9041 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -41.55 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 138.6776 -DE/DX = 0.0 ! ! D5 D(15,1,4,3) 79.4381 -DE/DX = 0.0 ! ! D6 D(15,1,4,8) -100.3343 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) 162.6103 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) -82.4781 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) 39.2723 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) -73.7738 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) 41.1377 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 162.8881 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 42.1281 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 157.0396 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) -81.21 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 164.3382 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) -15.8802 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) 41.5707 -DE/DX = 0.0 ! ! D19 D(12,2,3,7) -138.6477 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -79.4158 -DE/DX = 0.0 ! ! D21 D(16,2,3,7) 100.3658 -DE/DX = 0.0 ! ! D22 D(3,2,12,9) -39.3855 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) 82.3621 -DE/DX = 0.0 ! ! D24 D(3,2,12,14) -162.7235 -DE/DX = 0.0 ! ! D25 D(6,2,12,9) -162.9956 -DE/DX = 0.0 ! ! D26 D(6,2,12,13) -41.2479 -DE/DX = 0.0 ! ! D27 D(6,2,12,14) 73.6665 -DE/DX = 0.0 ! ! D28 D(16,2,12,9) 81.0966 -DE/DX = 0.0 ! ! D29 D(16,2,12,13) -157.1558 -DE/DX = 0.0 ! ! D30 D(16,2,12,14) -42.2414 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) 0.0104 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) 179.7675 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) -179.7566 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) 0.0006 -DE/DX = 0.0 ! ! D35 D(1,9,12,2) 0.0778 -DE/DX = 0.0 ! ! D36 D(1,9,12,13) -121.5782 -DE/DX = 0.0 ! ! D37 D(1,9,12,14) 123.0524 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -122.8948 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 115.4492 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 0.0798 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 121.7388 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) 0.0828 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -115.2866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606319 -0.437341 -0.009189 2 6 0 -0.605481 2.391622 -0.008764 3 6 0 -1.777655 1.646398 -0.575834 4 6 0 -1.777979 0.308789 -0.576123 5 1 0 -0.618961 -1.497244 -0.325222 6 1 0 -0.617691 3.451745 -0.324059 7 1 0 -2.594903 2.242176 -0.966992 8 1 0 -2.595527 -0.286404 -0.967556 9 6 0 0.732522 0.206510 -0.414736 10 1 0 1.528064 -0.164971 0.257464 11 1 0 1.000880 -0.148853 -1.428934 12 6 0 0.732709 1.747210 -0.415503 13 1 0 0.999684 2.101542 -1.430431 14 1 0 1.529269 2.119177 0.255212 15 1 0 -0.693279 -0.446717 1.098276 16 1 0 -0.691912 2.400247 1.098740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828964 0.000000 3 C 2.456641 1.500307 0.000000 4 C 1.500303 2.456592 1.337610 0.000000 5 H 1.106088 3.901744 3.359742 2.160562 0.000000 6 H 3.901828 1.106083 2.160598 3.359758 4.948989 7 H 3.471550 2.213218 1.084366 2.134977 4.277789 8 H 2.213187 3.471512 2.134968 1.084371 2.405315 9 C 1.539970 2.594182 2.898314 2.517761 2.176533 10 H 2.168151 3.340518 3.860469 3.442271 2.593104 11 H 2.163791 3.324349 3.416280 2.942580 2.379123 12 C 2.594292 1.539953 2.517498 2.898000 3.515913 13 H 3.323417 2.163755 2.941276 3.414559 4.097897 14 H 3.341621 2.168194 3.442369 3.860895 4.246210 15 H 1.110914 3.047854 2.891306 2.133302 1.770729 16 H 3.047416 1.110905 2.133383 2.891177 4.150112 6 7 8 9 10 6 H 0.000000 7 H 2.405366 0.000000 8 H 4.277813 2.528580 0.000000 9 C 3.516084 3.939629 3.409470 0.000000 10 H 4.245358 4.928742 4.303420 1.105774 0.000000 11 H 4.099369 4.342817 3.628490 1.107654 1.766952 12 C 2.176553 3.409124 3.939226 1.540700 2.177592 13 H 2.379708 3.627066 4.340747 2.166601 2.874936 14 H 2.592437 4.303220 4.929089 2.177597 2.284150 15 H 4.150512 3.887371 2.812812 2.179179 2.391800 16 H 1.770737 2.813113 3.887341 3.021938 3.495195 11 12 13 14 15 11 H 0.000000 12 C 2.166567 0.000000 13 H 2.250395 1.107658 0.000000 14 H 2.873935 1.105769 1.766964 0.000000 15 H 3.057073 3.022959 3.969144 3.497754 0.000000 16 H 3.968954 2.179205 3.057356 2.392527 2.846964 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 -1.414406 0.096439 0.318097 2 6 0 1.414555 0.092453 0.318469 3 6 0 0.670664 1.300403 -0.169795 4 6 0 -0.666945 1.302221 -0.170064 5 1 0 -2.474271 0.131134 0.003592 6 1 0 2.474713 0.124330 0.004675 7 1 0 1.267369 2.141085 -0.506019 8 1 0 -1.261208 2.144535 -0.506542 9 6 0 -0.771999 -1.213342 -0.175151 10 1 0 -1.144406 -2.051209 0.442934 11 1 0 -1.127582 -1.413610 -1.204884 12 6 0 0.768699 -1.215178 -0.175927 13 1 0 1.122813 -1.414800 -1.206296 14 1 0 1.139740 -2.054783 0.440610 15 1 0 -1.423768 0.109937 1.428890 16 1 0 1.423193 0.105402 1.429265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093089 4.6009388 2.5804414 ********************************************************************** 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) Virtual (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 -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 Alpha occ. eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 Alpha occ. eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23831 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 1 1 C 1S 0.35644 0.46433 0.01563 0.36642 -0.07367 2 1PX 0.09269 -0.02198 0.02442 -0.11411 0.00701 3 1PY -0.00594 -0.00888 0.18617 0.01426 -0.27949 4 1PZ -0.03725 -0.02466 -0.00132 0.08371 -0.01291 5 2 C 1S 0.35648 -0.46427 0.01505 0.36651 0.07356 6 1PX -0.09270 -0.02192 -0.02393 0.11414 0.00773 7 1PY -0.00567 0.00871 0.18622 0.01398 0.27942 8 1PZ -0.03732 0.02472 -0.00125 0.08377 0.01312 9 3 C 1S 0.35190 -0.19907 0.43309 -0.20256 0.28117 10 1PX -0.07209 -0.15555 -0.13516 0.20362 0.20599 11 1PY -0.09505 0.07862 0.05063 -0.16676 0.01347 12 1PZ 0.02966 -0.02938 0.00069 0.09579 0.01269 13 4 C 1S 0.35189 0.19855 0.43336 -0.20264 -0.28104 14 1PX 0.07183 -0.15597 0.13508 -0.20405 0.20610 15 1PY -0.09523 -0.07823 0.05017 -0.16619 -0.01391 16 1PZ 0.02970 0.02937 0.00078 0.09571 -0.01260 17 5 H 1S 0.12780 0.22541 -0.00153 0.21361 -0.04003 18 6 H 1S 0.12781 -0.22537 -0.00181 0.21368 0.03994 19 7 H 1S 0.10932 -0.10032 0.18324 -0.11818 0.20150 20 8 H 1S 0.10932 0.10011 0.18338 -0.11823 -0.20143 21 9 C 1S 0.35634 0.24401 -0.38371 -0.19720 0.34952 22 1PX 0.04860 -0.14696 -0.07131 -0.14528 -0.18706 23 1PY 0.07670 0.07762 0.06895 0.16006 -0.06277 24 1PZ 0.02009 0.02737 0.00592 0.09191 -0.00539 25 10 H 1S 0.13564 0.11439 -0.18860 -0.10169 0.22130 26 11 H 1S 0.14206 0.11460 -0.17202 -0.12806 0.20122 27 12 C 1S 0.35637 -0.24353 -0.38395 -0.19729 -0.34950 28 1PX -0.04838 -0.14723 0.07134 0.14570 -0.18690 29 1PY 0.07682 -0.07730 0.06869 0.15966 0.06315 30 1PZ 0.02019 -0.02738 0.00582 0.09194 0.00568 31 13 H 1S 0.14210 -0.11436 -0.17208 -0.12809 -0.20121 32 14 H 1S 0.13563 -0.11417 -0.18874 -0.10179 -0.22127 33 15 H 1S 0.14652 0.19403 0.00676 0.21339 -0.04102 34 16 H 1S 0.14654 -0.19396 0.00650 0.21342 0.04102 6 7 8 9 10 O O O O O Eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 1 1 C 1S 0.21262 0.02319 -0.01917 -0.01637 0.03697 2 1PX -0.12871 -0.33670 -0.01100 0.03972 -0.25711 3 1PY -0.06586 0.01013 -0.06052 0.39725 -0.00621 4 1PZ 0.22438 -0.06092 0.31025 0.14583 -0.37329 5 2 C 1S -0.21251 0.02370 -0.01972 -0.01648 -0.03689 6 1PX -0.12769 0.33707 0.01047 -0.03906 -0.25681 7 1PY 0.06645 0.00909 -0.06080 0.39733 0.00579 8 1PZ -0.22539 -0.06026 0.30933 0.14677 0.37349 9 3 C 1S 0.26383 0.02172 0.01177 0.01739 0.08308 10 1PX 0.17601 0.23129 -0.07528 0.27981 0.03365 11 1PY 0.11906 0.29480 0.19278 -0.08357 0.07524 12 1PZ -0.07926 -0.13921 0.07332 0.21895 0.04495 13 4 C 1S -0.26386 0.02228 0.01116 0.01716 -0.08312 14 1PX 0.17493 -0.23080 0.07618 -0.28000 0.03503 15 1PY -0.11938 0.29571 0.19220 -0.08309 -0.07500 16 1PZ 0.07885 -0.13949 0.07364 0.21880 -0.04508 17 5 H 1S 0.13732 0.23867 -0.06259 -0.05695 0.28502 18 6 H 1S -0.13665 0.23902 -0.06278 -0.05742 -0.28469 19 7 H 1S 0.27140 0.27264 0.06141 0.02875 0.09379 20 8 H 1S -0.27097 0.27324 0.06069 0.02841 -0.09425 21 9 C 1S -0.18455 -0.00149 0.00399 -0.00733 -0.05846 22 1PX 0.07731 -0.16933 0.01300 0.28479 0.00044 23 1PY 0.10959 -0.16948 -0.20847 -0.24048 0.13734 24 1PZ 0.11109 -0.10112 0.38388 -0.16324 -0.22347 25 10 H 1S -0.11751 0.08632 0.25470 -0.00722 -0.20367 26 11 H 1S -0.18191 0.12124 -0.21764 0.07216 0.10551 27 12 C 1S 0.18453 -0.00191 0.00454 -0.00721 0.05835 28 1PX 0.07759 0.16866 -0.01290 -0.28550 0.00083 29 1PY -0.10945 -0.16964 -0.20894 -0.24005 -0.13739 30 1PZ -0.11257 -0.10089 0.38338 -0.16272 0.22336 31 13 H 1S 0.18279 0.12060 -0.21719 0.07188 -0.10554 32 14 H 1S 0.11710 0.08627 0.25490 -0.00665 0.20361 33 15 H 1S 0.24197 -0.02496 0.20236 0.10202 -0.25008 34 16 H 1S -0.24253 -0.02445 0.20150 0.10251 0.25037 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 1 1 C 1S 0.01331 0.09728 0.00583 -0.02354 -0.00288 2 1PX 0.13128 0.43217 0.00049 -0.02693 0.32944 3 1PY -0.06228 0.00460 -0.17523 0.34468 -0.02948 4 1PZ -0.11153 -0.13555 0.31454 0.17258 0.03593 5 2 C 1S 0.01323 -0.09721 0.00595 0.02361 -0.00274 6 1PX -0.13208 0.43210 -0.00111 -0.02569 -0.32971 7 1PY -0.06199 -0.00620 -0.17499 -0.34461 -0.03093 8 1PZ -0.11093 0.13578 0.31420 -0.17284 0.03497 9 3 C 1S -0.02858 -0.03649 -0.06271 0.01253 0.01291 10 1PX 0.34805 0.00380 -0.09835 0.00038 0.26337 11 1PY 0.10805 0.27838 0.28667 0.15501 0.01560 12 1PZ -0.15605 -0.08458 0.05337 -0.12751 0.08822 13 4 C 1S -0.02878 0.03646 -0.06261 -0.01266 0.01285 14 1PX -0.34762 0.00316 0.09906 0.00178 -0.26338 15 1PY 0.10885 -0.27815 0.28683 -0.15492 0.01511 16 1PZ -0.15625 0.08453 0.05329 0.12701 0.08899 17 5 H 1S -0.06440 -0.24185 -0.06893 -0.02270 -0.27717 18 6 H 1S -0.06510 0.24193 -0.06875 0.02445 -0.27712 19 7 H 1S 0.23100 0.17447 0.07897 0.14778 0.12213 20 8 H 1S 0.23078 -0.17440 0.07935 -0.14858 0.12103 21 9 C 1S 0.07624 0.04102 0.02844 -0.00101 -0.01844 22 1PX 0.30040 0.00533 0.10518 0.02942 -0.44134 23 1PY 0.24665 0.27693 0.20683 -0.24345 0.03249 24 1PZ 0.19514 -0.04924 -0.25150 -0.34970 -0.02918 25 10 H 1S -0.09561 -0.16307 -0.24660 -0.01732 0.08078 26 11 H 1S -0.20168 0.01608 0.14475 0.29521 0.12548 27 12 C 1S 0.07635 -0.04093 0.02848 0.00116 -0.01842 28 1PX -0.29962 0.00435 -0.10498 0.02712 0.44157 29 1PY 0.24723 -0.27660 0.20734 0.24319 0.03288 30 1PZ 0.19569 0.04898 -0.25183 0.34977 -0.02693 31 13 H 1S -0.20157 -0.01629 0.14528 -0.29582 0.12330 32 14 H 1S -0.09567 0.16284 -0.24687 0.01617 0.08119 33 15 H 1S -0.07766 -0.05457 0.24654 0.13161 0.02997 34 16 H 1S -0.07718 0.05455 0.24642 -0.13166 0.02943 16 17 18 19 20 O O V V V Eigenvalues -- -0.39560 -0.34798 0.05456 0.14762 0.15683 1 1 C 1S 0.01456 -0.00832 0.01449 -0.06330 0.08429 2 1PX -0.00976 -0.04326 0.01583 -0.05792 0.19164 3 1PY 0.24045 -0.04439 -0.01460 0.47990 -0.04973 4 1PZ -0.20883 -0.18221 0.00407 0.04492 -0.08213 5 2 C 1S -0.01464 -0.00831 -0.01451 -0.06331 -0.08390 6 1PX -0.01030 0.04318 0.01589 0.05931 0.19125 7 1PY -0.24034 -0.04447 0.01453 0.47978 0.04882 8 1PZ 0.20885 -0.18214 -0.00403 0.04521 0.08178 9 3 C 1S -0.01653 0.00418 0.00471 -0.08016 0.05209 10 1PX -0.02357 -0.01113 0.00174 -0.07883 0.13527 11 1PY 0.25939 0.22777 0.25093 0.19650 -0.09416 12 1PZ -0.08386 0.59322 0.64118 -0.10663 -0.01802 13 4 C 1S 0.01651 0.00416 -0.00469 -0.08018 -0.05229 14 1PX -0.02417 0.01152 0.00129 0.07943 0.13566 15 1PY -0.25934 0.22777 -0.25098 0.19631 0.09405 16 1PZ 0.08375 0.59320 -0.64116 -0.10658 0.01802 17 5 H 1S 0.07321 0.08347 -0.03465 -0.01501 0.15991 18 6 H 1S -0.07306 0.08339 0.03462 -0.01513 -0.15990 19 7 H 1S 0.18525 -0.01130 -0.00537 -0.13024 -0.07467 20 8 H 1S -0.18532 -0.01128 0.00538 -0.13024 0.07471 21 9 C 1S -0.00989 0.05002 -0.03813 0.11928 0.14068 22 1PX 0.01316 -0.00308 0.05038 -0.10604 0.59150 23 1PY -0.24074 0.10039 -0.07818 0.34730 -0.08307 24 1PZ 0.27837 0.05949 -0.03005 0.12180 -0.03031 25 10 H 1S 0.28526 -0.01129 0.01889 0.11492 0.07036 26 11 H 1S -0.19545 -0.04047 0.00774 0.07925 0.05656 27 12 C 1S 0.00981 0.05003 0.03815 0.11906 -0.14096 28 1PX 0.01381 0.00342 0.05062 0.10763 0.59154 29 1PY 0.24074 0.10042 0.07805 0.34693 0.08101 30 1PZ -0.27837 0.05948 0.03010 0.12211 0.02963 31 13 H 1S 0.19583 -0.04037 -0.00769 0.07900 -0.05663 32 14 H 1S -0.28512 -0.01144 -0.01894 0.11503 -0.07049 33 15 H 1S -0.16769 -0.18440 0.11204 -0.00153 0.01477 34 16 H 1S 0.16779 -0.18435 -0.11201 -0.00155 -0.01443 21 22 23 24 25 V V V V V Eigenvalues -- 0.17054 0.17149 0.18698 0.20181 0.21160 1 1 C 1S 0.24764 0.01590 0.17359 0.05465 -0.03064 2 1PX 0.31419 -0.02118 0.25507 0.20044 0.20710 3 1PY 0.08599 -0.48034 -0.00095 0.04192 -0.00605 4 1PZ -0.27819 0.00268 -0.22539 0.12419 0.31987 5 2 C 1S 0.24779 -0.01594 -0.17344 0.05483 0.03043 6 1PX -0.31415 -0.01979 0.25466 -0.20030 0.20720 7 1PY 0.08709 0.48037 0.00039 0.04218 0.00554 8 1PZ -0.27850 -0.00234 0.22559 0.12309 -0.31948 9 3 C 1S -0.17022 -0.15862 0.07380 -0.05228 -0.11731 10 1PX -0.12843 -0.20197 0.29145 -0.03369 0.18286 11 1PY 0.31433 0.19947 -0.14511 0.05154 0.09955 12 1PZ -0.09554 -0.13984 -0.00379 -0.03638 0.03579 13 4 C 1S -0.17009 0.15864 -0.07393 -0.05219 0.11718 14 1PX 0.12896 -0.20260 0.29194 0.03371 0.18268 15 1PY 0.31371 -0.19901 0.14453 0.05125 -0.10029 16 1PZ -0.09552 0.13980 0.00378 -0.03657 -0.03562 17 5 H 1S 0.03516 -0.02093 0.04023 0.19913 0.32338 18 6 H 1S 0.03544 0.02097 -0.04005 0.19855 -0.32304 19 7 H 1S -0.08682 0.05475 -0.13790 0.00777 -0.06871 20 8 H 1S -0.08697 -0.05468 0.13782 0.00770 0.06907 21 9 C 1S -0.09832 -0.15201 -0.24536 -0.02910 -0.03633 22 1PX 0.05597 0.06095 -0.24326 0.00052 -0.10916 23 1PY -0.18649 -0.31369 -0.23921 -0.16156 -0.06124 24 1PZ -0.13518 -0.10132 -0.15144 0.33744 0.16135 25 10 H 1S 0.04913 -0.06308 0.02706 -0.31449 -0.15241 26 11 H 1S -0.09957 -0.00914 -0.09216 0.34311 0.14515 27 12 C 1S -0.09809 0.15207 0.24529 -0.02943 0.03627 28 1PX -0.05729 0.06180 -0.24253 -0.00056 -0.10924 29 1PY -0.18622 0.31337 0.23942 -0.16230 0.06227 30 1PZ -0.13541 0.10189 0.15252 0.33642 -0.16233 31 13 H 1S -0.09954 0.00933 0.09279 0.34256 -0.14617 32 14 H 1S 0.04918 0.06282 -0.02752 -0.31392 0.15358 33 15 H 1S 0.12127 -0.01639 0.11433 -0.18887 -0.31379 34 16 H 1S 0.12128 0.01626 -0.11453 -0.18798 0.31372 26 27 28 29 30 V V V V V Eigenvalues -- 0.21381 0.22908 0.23239 0.23273 0.23831 1 1 C 1S -0.05952 0.23097 -0.21150 0.09029 0.27122 2 1PX 0.24802 -0.01827 0.00692 0.01970 -0.14885 3 1PY 0.01076 0.05738 0.02128 -0.02044 0.12632 4 1PZ 0.23782 -0.02029 -0.27112 0.19779 0.03092 5 2 C 1S -0.05968 -0.23118 -0.20813 -0.09672 0.27125 6 1PX -0.24852 -0.01816 -0.00740 0.01955 0.14920 7 1PY 0.01133 -0.05747 0.02089 0.02149 0.12574 8 1PZ 0.23858 0.01973 -0.26483 -0.20591 0.03122 9 3 C 1S -0.13024 0.39290 -0.16483 0.20604 -0.24361 10 1PX -0.08683 -0.20402 -0.12483 -0.08753 -0.22258 11 1PY -0.09340 0.00990 -0.15205 0.15376 -0.10028 12 1PZ 0.01972 -0.00660 0.08305 -0.03235 0.03347 13 4 C 1S -0.13059 -0.39290 -0.15777 -0.21154 -0.24348 14 1PX 0.08624 -0.20404 0.12744 -0.08363 0.22230 15 1PY -0.09335 -0.00947 -0.14778 -0.15842 -0.10061 16 1PZ 0.01983 0.00661 0.08217 0.03494 0.03344 17 5 H 1S 0.34511 -0.18231 0.05329 0.01042 -0.27962 18 6 H 1S 0.34588 0.18205 0.05340 -0.00867 -0.27964 19 7 H 1S 0.22093 -0.20391 0.29903 -0.22243 0.35013 20 8 H 1S 0.22085 0.20402 0.29191 0.23230 0.34981 21 9 C 1S -0.08494 -0.01262 -0.12836 -0.07048 0.09860 22 1PX 0.02673 0.01272 0.06018 0.00988 -0.04553 23 1PY 0.12478 -0.17330 0.06927 0.15313 -0.06944 24 1PZ -0.18015 0.21410 0.14700 -0.31062 -0.00767 25 10 H 1S 0.26115 -0.21119 0.05623 0.31550 -0.10067 26 11 H 1S -0.08803 0.18196 0.21762 -0.19126 -0.07859 27 12 C 1S -0.08495 0.01239 -0.13025 0.06673 0.09814 28 1PX -0.02629 0.01278 -0.06029 0.00812 0.04529 29 1PY 0.12527 0.17363 0.07356 -0.15131 -0.06915 30 1PZ -0.17994 -0.21381 0.13739 0.31481 -0.00811 31 13 H 1S -0.08809 -0.18173 0.21136 0.19772 -0.07848 32 14 H 1S 0.26116 0.21137 0.06574 -0.31376 -0.09998 33 15 H 1S -0.20996 -0.13292 0.35999 -0.23708 -0.18393 34 16 H 1S -0.21081 0.13355 0.35216 0.24791 -0.18410 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24076 0.24222 0.24733 1 1 C 1S 0.05652 -0.21760 0.07638 -0.33538 2 1PX -0.25489 0.09258 0.07611 0.11358 3 1PY -0.03695 0.10047 -0.04179 -0.02340 4 1PZ -0.04024 -0.02424 -0.00427 -0.12157 5 2 C 1S -0.05551 -0.21782 -0.07643 0.33555 6 1PX -0.25441 -0.09323 0.07628 0.11362 7 1PY 0.03736 0.10073 0.04177 0.02306 8 1PZ 0.04039 -0.02394 0.00440 0.12179 9 3 C 1S -0.15810 -0.03398 -0.01325 0.18139 10 1PX 0.37899 -0.02124 -0.12974 -0.11758 11 1PY 0.22978 -0.04762 -0.17793 0.23137 12 1PZ -0.10192 0.00943 0.05950 -0.11386 13 4 C 1S 0.15822 -0.03347 0.01313 -0.18136 14 1PX 0.37826 0.02253 -0.12911 -0.11827 15 1PY -0.23059 -0.04844 0.17817 -0.23101 16 1PZ 0.10200 0.00980 -0.05955 0.11379 17 5 H 1S -0.24355 0.19866 0.00379 0.23991 18 6 H 1S 0.24270 0.19960 -0.00379 -0.24003 19 7 H 1S -0.24677 0.06102 0.19766 -0.23401 20 8 H 1S 0.24652 0.06193 -0.19744 0.23396 21 9 C 1S -0.10593 0.34494 -0.38774 -0.08191 22 1PX 0.07586 -0.21077 0.03844 -0.04299 23 1PY 0.08612 -0.10840 0.14585 0.10601 24 1PZ 0.10469 -0.04344 0.09292 0.09967 25 10 H 1S 0.08645 -0.30048 0.29623 0.04670 26 11 H 1S 0.18679 -0.30694 0.35019 0.12064 27 12 C 1S 0.10498 0.34474 0.38831 0.08213 28 1PX 0.07496 0.21064 0.03833 -0.04321 29 1PY -0.08598 -0.10874 -0.14601 -0.10593 30 1PZ -0.10472 -0.04421 -0.09326 -0.09979 31 13 H 1S -0.18592 -0.30721 -0.35074 -0.12084 32 14 H 1S -0.08570 -0.30012 -0.29670 -0.04693 33 15 H 1S -0.00177 0.15603 -0.05168 0.29508 34 16 H 1S 0.00089 0.15590 0.05165 -0.29530 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08170 2 1PX -0.04108 1.07141 3 1PY -0.00484 -0.00397 0.98622 4 1PZ 0.02502 0.04288 -0.00284 1.11546 5 2 C 1S -0.02938 -0.02116 0.00268 0.01225 1.08170 6 1PX 0.02116 0.01069 -0.00017 -0.01696 0.04106 7 1PY 0.00262 0.00000 -0.05052 -0.00198 -0.00496 8 1PZ 0.01226 0.01697 -0.00206 -0.01505 0.02506 9 3 C 1S -0.00181 -0.01015 -0.00053 -0.00515 0.22991 10 1PX 0.00741 0.01832 0.02199 -0.00482 0.20270 11 1PY 0.00460 -0.01267 0.00501 -0.02456 -0.35852 12 1PZ -0.01142 -0.00677 -0.01793 -0.05538 0.13323 13 4 C 1S 0.22992 0.24911 0.37744 -0.16567 -0.00181 14 1PX -0.20374 -0.11792 -0.31592 0.13516 -0.00739 15 1PY -0.35796 -0.32259 -0.41166 0.24927 0.00462 16 1PZ 0.13319 0.12573 0.23294 0.05278 -0.01142 17 5 H 1S 0.51146 -0.79745 0.02636 -0.27171 0.01014 18 6 H 1S 0.01015 0.00500 -0.00098 -0.00292 0.51147 19 7 H 1S 0.04484 0.04406 0.06664 -0.02624 -0.01888 20 8 H 1S -0.01888 -0.01360 -0.02378 0.01790 0.04484 21 9 C 1S 0.19921 0.20367 -0.36163 -0.14427 -0.00054 22 1PX -0.15588 -0.05003 0.26565 0.10224 -0.00424 23 1PY 0.38567 0.31240 -0.51746 -0.23122 -0.00697 24 1PZ 0.14116 0.11222 -0.23033 -0.01686 -0.00336 25 10 H 1S -0.00896 -0.00884 0.00104 0.00196 0.01890 26 11 H 1S 0.00068 0.00157 0.00513 0.00737 0.01982 27 12 C 1S -0.00053 -0.01077 -0.00218 -0.00861 0.19921 28 1PX 0.00421 0.02265 -0.02055 -0.00405 0.15692 29 1PY -0.00699 0.00525 0.00910 -0.00309 0.38509 30 1PZ -0.00333 0.00220 0.00408 -0.00145 0.14154 31 13 H 1S 0.01974 0.01585 -0.03123 -0.00798 0.00070 32 14 H 1S 0.01898 0.01655 -0.03122 -0.01249 -0.00896 33 15 H 1S 0.50142 0.02102 0.00109 0.84195 0.00348 34 16 H 1S 0.00348 0.00802 0.00100 0.00667 0.50144 6 7 8 9 10 6 1PX 1.07147 7 1PY 0.00376 0.98621 8 1PZ -0.04292 -0.00276 1.11541 9 3 C 1S -0.24796 0.37819 -0.16568 1.11046 10 1PX -0.11603 0.31507 -0.13446 0.04360 1.00399 11 1PY 0.32162 -0.41355 0.24965 0.04572 0.03272 12 1PZ -0.12510 0.23340 0.05274 -0.01435 -0.01151 13 4 C 1S 0.01015 -0.00055 -0.00515 0.32316 -0.50975 14 1PX 0.01828 -0.02202 0.00478 0.50973 -0.60682 15 1PY 0.01265 0.00503 -0.02456 -0.00881 -0.00240 16 1PZ 0.00675 -0.01795 -0.05536 0.00518 0.00292 17 5 H 1S -0.00500 -0.00096 -0.00292 0.03709 -0.04660 18 6 H 1S 0.79769 0.02427 -0.27118 -0.00724 0.00195 19 7 H 1S 0.01352 -0.02384 0.01790 0.57467 0.43817 20 8 H 1S -0.04386 0.06677 -0.02624 -0.01880 0.02016 21 9 C 1S 0.01077 -0.00221 -0.00863 -0.02027 0.00325 22 1PX 0.02269 0.02051 0.00404 -0.01354 -0.01644 23 1PY -0.00529 0.00904 -0.00309 -0.01404 0.01087 24 1PZ -0.00220 0.00411 -0.00142 -0.00569 0.00519 25 10 H 1S -0.01657 -0.03106 -0.01248 0.00627 -0.00188 26 11 H 1S -0.01599 -0.03129 -0.00803 0.00355 0.00109 27 12 C 1S -0.20459 -0.36099 -0.14456 0.00013 0.00307 28 1PX -0.05155 -0.26686 -0.10309 0.00203 0.00738 29 1PY -0.31346 -0.51553 -0.23136 -0.00616 -0.01056 30 1PZ -0.11314 -0.23055 -0.01726 0.00738 0.00777 31 13 H 1S -0.00157 0.00514 0.00736 0.00023 -0.00012 32 14 H 1S 0.00883 0.00102 0.00197 0.03575 0.02677 33 15 H 1S -0.00802 0.00101 0.00665 0.00114 -0.00496 34 16 H 1S -0.02159 0.00077 0.84193 0.00336 -0.00172 11 12 13 14 15 11 1PY 1.02289 12 1PZ -0.00457 1.01884 13 4 C 1S -0.00743 0.00495 1.11046 14 1PX 0.00461 -0.00270 -0.04347 1.00380 15 1PY 0.24333 0.28808 0.04583 -0.03268 1.02307 16 1PZ 0.28803 0.86017 -0.01439 0.01149 -0.00460 17 5 H 1S 0.01258 0.03482 -0.00723 -0.00195 0.00105 18 6 H 1S 0.00106 -0.01394 0.03709 0.04662 0.01245 19 7 H 1S 0.61812 -0.24758 -0.01880 -0.02015 0.00333 20 8 H 1S 0.00328 -0.00426 0.57466 -0.43638 0.61932 21 9 C 1S 0.02849 0.02945 0.00014 -0.00307 0.00374 22 1PX 0.00887 -0.03428 -0.00205 0.00738 -0.00883 23 1PY 0.02864 0.06099 -0.00616 0.01056 0.00685 24 1PZ 0.01154 0.02083 0.00737 -0.00777 -0.00025 25 10 H 1S -0.00819 -0.01381 0.03573 -0.02689 -0.04311 26 11 H 1S -0.00624 -0.00642 0.00029 0.00008 0.00382 27 12 C 1S 0.00372 0.00259 -0.02029 -0.00317 0.02853 28 1PX 0.00882 -0.00275 0.01353 -0.01654 -0.00877 29 1PY 0.00682 -0.02783 -0.01406 -0.01076 0.02868 30 1PZ -0.00027 -0.00139 -0.00572 -0.00517 0.01159 31 13 H 1S 0.00388 0.01048 0.00354 -0.00111 -0.00623 32 14 H 1S -0.04320 0.01997 0.00629 0.00186 -0.00822 33 15 H 1S -0.03778 -0.10156 0.00337 0.00175 0.01643 34 16 H 1S 0.01643 0.03730 0.00114 0.00488 -0.03779 16 17 18 19 20 16 1PZ 1.01883 17 5 H 1S -0.01395 0.87130 18 6 H 1S 0.03481 0.00441 0.87131 19 7 H 1S -0.00428 -0.01149 -0.01610 0.86556 20 8 H 1S -0.24776 -0.01609 -0.01149 -0.01336 0.86557 21 9 C 1S 0.00259 -0.01076 0.03546 0.00834 0.02592 22 1PX 0.00269 -0.00515 0.05785 0.00372 -0.01889 23 1PY -0.02781 -0.01093 0.00784 0.00451 0.04542 24 1PZ -0.00140 -0.00137 0.00439 0.00274 0.01613 25 10 H 1S 0.01993 0.00851 -0.00552 0.00729 -0.00913 26 11 H 1S 0.01055 -0.01532 -0.00590 0.00266 0.00304 27 12 C 1S 0.02947 0.03544 -0.01077 0.02591 0.00835 28 1PX 0.03448 -0.05779 0.00512 0.01901 -0.00371 29 1PY 0.06091 0.00798 -0.01093 0.04533 0.00452 30 1PZ 0.02085 0.00445 -0.00140 0.01616 0.00275 31 13 H 1S -0.00640 -0.00588 -0.01528 0.00307 0.00264 32 14 H 1S -0.01384 -0.00554 0.00844 -0.00913 0.00730 33 15 H 1S 0.03732 0.01887 -0.00152 0.00243 0.02893 34 16 H 1S -0.10152 -0.00153 0.01886 0.02896 0.00243 21 22 23 24 25 21 9 C 1S 1.08718 22 1PX -0.02010 0.99647 23 1PY -0.03533 0.02853 1.03154 24 1PZ -0.01236 0.01255 -0.03481 1.12821 25 10 H 1S 0.50939 -0.26765 -0.62688 0.50141 0.87779 26 11 H 1S 0.50540 -0.25589 -0.12666 -0.79904 0.01494 27 12 C 1S 0.20388 0.44201 0.03366 0.01627 -0.00768 28 1PX -0.44192 -0.74197 -0.02687 -0.01549 0.00787 29 1PY 0.03469 0.02883 0.09330 0.01110 -0.00521 30 1PZ 0.01673 0.01637 0.01107 0.06651 -0.00929 31 13 H 1S -0.00656 -0.00446 -0.00796 0.00299 0.03848 32 14 H 1S -0.00771 -0.00789 -0.00523 -0.00927 -0.02390 33 15 H 1S 0.00242 0.00125 0.00139 -0.00915 -0.01784 34 16 H 1S -0.00614 0.00547 -0.01069 -0.00307 0.00428 26 27 28 29 30 26 11 H 1S 0.87183 27 12 C 1S -0.00658 1.08718 28 1PX 0.00444 0.02001 0.99630 29 1PY -0.00800 -0.03537 -0.02845 1.03176 30 1PZ 0.00296 -0.01243 -0.01256 -0.03486 1.12816 31 13 H 1S -0.02358 0.50539 0.25481 -0.12613 -0.79947 32 14 H 1S 0.03836 0.50941 0.26666 -0.62821 0.50026 33 15 H 1S 0.05904 -0.00610 -0.00559 -0.01069 -0.00309 34 16 H 1S 0.00223 0.00244 -0.00127 0.00140 -0.00916 31 32 33 34 31 13 H 1S 0.87181 32 14 H 1S 0.01494 0.87780 33 15 H 1S 0.00221 0.00426 0.85915 34 16 H 1S 0.05908 -0.01780 0.02293 0.85915 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08170 2 1PX 0.00000 1.07141 3 1PY 0.00000 0.00000 0.98622 4 1PZ 0.00000 0.00000 0.00000 1.11546 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08170 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.07147 7 1PY 0.00000 0.98621 8 1PZ 0.00000 0.00000 1.11541 9 3 C 1S 0.00000 0.00000 0.00000 1.11046 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00399 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02289 12 1PZ 0.00000 1.01884 13 4 C 1S 0.00000 0.00000 1.11046 14 1PX 0.00000 0.00000 0.00000 1.00380 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02307 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01883 17 5 H 1S 0.00000 0.87130 18 6 H 1S 0.00000 0.00000 0.87131 19 7 H 1S 0.00000 0.00000 0.00000 0.86556 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86557 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08718 22 1PX 0.00000 0.99647 23 1PY 0.00000 0.00000 1.03154 24 1PZ 0.00000 0.00000 0.00000 1.12821 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.87779 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.87183 27 12 C 1S 0.00000 1.08718 28 1PX 0.00000 0.00000 0.99630 29 1PY 0.00000 0.00000 0.00000 1.03176 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.12816 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87181 32 14 H 1S 0.00000 0.87780 33 15 H 1S 0.00000 0.00000 0.85915 34 16 H 1S 0.00000 0.00000 0.00000 0.85915 Gross orbital populations: 1 1 1 C 1S 1.08170 2 1PX 1.07141 3 1PY 0.98622 4 1PZ 1.11546 5 2 C 1S 1.08170 6 1PX 1.07147 7 1PY 0.98621 8 1PZ 1.11541 9 3 C 1S 1.11046 10 1PX 1.00399 11 1PY 1.02289 12 1PZ 1.01884 13 4 C 1S 1.11046 14 1PX 1.00380 15 1PY 1.02307 16 1PZ 1.01883 17 5 H 1S 0.87130 18 6 H 1S 0.87131 19 7 H 1S 0.86556 20 8 H 1S 0.86557 21 9 C 1S 1.08718 22 1PX 0.99647 23 1PY 1.03154 24 1PZ 1.12821 25 10 H 1S 0.87779 26 11 H 1S 0.87183 27 12 C 1S 1.08718 28 1PX 0.99630 29 1PY 1.03176 30 1PZ 1.12816 31 13 H 1S 0.87181 32 14 H 1S 0.87780 33 15 H 1S 0.85915 34 16 H 1S 0.85915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254792 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156168 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871304 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865563 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865566 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.243403 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877792 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871829 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243394 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871811 0.000000 0.000000 0.000000 14 H 0.000000 0.877795 0.000000 0.000000 15 H 0.000000 0.000000 0.859154 0.000000 16 H 0.000000 0.000000 0.000000 0.859145 Mulliken charges: 1 1 C -0.254792 2 C -0.254790 3 C -0.156187 4 C -0.156168 5 H 0.128696 6 H 0.128693 7 H 0.134437 8 H 0.134434 9 C -0.243403 10 H 0.122208 11 H 0.128171 12 C -0.243394 13 H 0.128189 14 H 0.122205 15 H 0.140846 16 H 0.140855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014750 2 C 0.014758 3 C -0.021750 4 C -0.021734 9 C 0.006976 12 C 0.007000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.4674 Z= 0.2186 Tot= 0.5160 N-N= 1.464673604952D+02 E-N=-2.510022145341D+02 KE=-2.116446034289D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074423 -1.101762 2 O -0.947594 -0.976022 3 O -0.945316 -0.963985 4 O -0.796625 -0.808127 5 O -0.758694 -0.774660 6 O -0.624868 -0.660269 7 O -0.616112 -0.612703 8 O -0.592624 -0.598288 9 O -0.513332 -0.470866 10 O -0.499004 -0.526543 11 O -0.495647 -0.489366 12 O -0.471677 -0.475177 13 O -0.469718 -0.482285 14 O -0.420037 -0.428996 15 O -0.416549 -0.418336 16 O -0.395601 -0.424621 17 O -0.347984 -0.370224 18 V 0.054564 -0.251920 19 V 0.147619 -0.186533 20 V 0.156833 -0.183988 21 V 0.170538 -0.193608 22 V 0.171492 -0.167380 23 V 0.186977 -0.185639 24 V 0.201813 -0.242798 25 V 0.211602 -0.222584 26 V 0.213812 -0.234897 27 V 0.229084 -0.222811 28 V 0.232394 -0.227687 29 V 0.232734 -0.215913 30 V 0.238311 -0.227115 31 V 0.240657 -0.175026 32 V 0.240760 -0.235223 33 V 0.242216 -0.233290 34 V 0.247332 -0.211122 Total kinetic energy from orbitals=-2.116446034289D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|CP2215|23-Mar-2018| 0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-0.606319147,-0.43 73410699,-0.009189311|C,-0.6054805683,2.391622324,-0.008764035|C,-1.77 76551917,1.6463984168,-0.5758337977|C,-1.7779786162,0.3087889667,-0.57 61233798|H,-0.6189606982,-1.497244118,-0.3252224905|H,-0.6176911962,3. 4517449231,-0.3240585867|H,-2.5949025412,2.2421759157,-0.966992366|H,- 2.5955272322,-0.2864040566,-0.9675558933|C,0.7325222037,0.2065099546,- 0.4147357835|H,1.5280635134,-0.1649712213,0.2574637523|H,1.0008802956, -0.148852802,-1.4289344237|C,0.7327087802,1.7472097049,-0.4155026649|H ,0.9996838243,2.1015418405,-1.4304310953|H,1.5292686791,2.119176996,0. 2552118726|H,-0.6932787823,-0.4467165804,1.0982764098|H,-0.6919124829, 2.400247406,1.0987397927||Version=EM64W-G09RevD.01|State=1-A|HF=-0.001 7803|RMSD=8.549e-009|RMSF=5.891e-007|Dipole=0.1777875,-0.0001684,0.097 9939|PG=C01 [X(C6H10)]||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 17:10:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.606319147,-0.4373410699,-0.009189311 C,0,-0.6054805683,2.391622324,-0.008764035 C,0,-1.7776551917,1.6463984168,-0.5758337977 C,0,-1.7779786162,0.3087889667,-0.5761233798 H,0,-0.6189606982,-1.497244118,-0.3252224905 H,0,-0.6176911962,3.4517449231,-0.3240585867 H,0,-2.5949025412,2.2421759157,-0.966992366 H,0,-2.5955272322,-0.2864040566,-0.9675558933 C,0,0.7325222037,0.2065099546,-0.4147357835 H,0,1.5280635134,-0.1649712213,0.2574637523 H,0,1.0008802956,-0.148852802,-1.4289344237 C,0,0.7327087802,1.7472097049,-0.4155026649 H,0,0.9996838243,2.1015418405,-1.4304310953 H,0,1.5292686791,2.119176996,0.2552118726 H,0,-0.6932787823,-0.4467165804,1.0982764098 H,0,-0.6919124829,2.400247406,1.0987397927 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1061 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.54 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1109 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5003 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1061 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.54 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.1109 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3376 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0844 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1058 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1077 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5407 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1077 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1058 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 111.0793 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 111.8089 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 108.6492 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 109.5925 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 106.0128 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 109.5186 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 111.0822 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 111.792 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 108.6558 calculate D2E/DX2 analytically ! ! A10 A(6,2,12) 109.5955 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 106.0146 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 109.5223 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.8007 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 116.8892 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 123.3097 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.8049 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 116.8864 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 123.3083 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 108.9616 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 108.5195 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 114.7292 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.9338 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.6432 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.6835 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 114.7226 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 108.5176 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 108.9663 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 108.6858 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.6439 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.9349 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -164.3235 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 15.9041 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -41.55 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 138.6776 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,3) 79.4381 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,8) -100.3343 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) 162.6103 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) -82.4781 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) 39.2723 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) -73.7738 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) 41.1377 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 162.8881 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 42.1281 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 157.0396 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) -81.21 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,4) 164.3382 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,7) -15.8802 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,4) 41.5707 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,7) -138.6477 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,4) -79.4158 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,7) 100.3658 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,9) -39.3855 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) 82.3621 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,14) -162.7235 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,9) -162.9956 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,13) -41.2479 calculate D2E/DX2 analytically ! ! D27 D(6,2,12,14) 73.6665 calculate D2E/DX2 analytically ! ! D28 D(16,2,12,9) 81.0966 calculate D2E/DX2 analytically ! ! D29 D(16,2,12,13) -157.1558 calculate D2E/DX2 analytically ! ! D30 D(16,2,12,14) -42.2414 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) 0.0104 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,8) 179.7675 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,1) -179.7566 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,8) 0.0006 calculate D2E/DX2 analytically ! ! D35 D(1,9,12,2) 0.0778 calculate D2E/DX2 analytically ! ! D36 D(1,9,12,13) -121.5782 calculate D2E/DX2 analytically ! ! D37 D(1,9,12,14) 123.0524 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -122.8948 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 115.4492 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 0.0798 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 121.7388 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) 0.0828 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -115.2866 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606319 -0.437341 -0.009189 2 6 0 -0.605481 2.391622 -0.008764 3 6 0 -1.777655 1.646398 -0.575834 4 6 0 -1.777979 0.308789 -0.576123 5 1 0 -0.618961 -1.497244 -0.325222 6 1 0 -0.617691 3.451745 -0.324059 7 1 0 -2.594903 2.242176 -0.966992 8 1 0 -2.595527 -0.286404 -0.967556 9 6 0 0.732522 0.206510 -0.414736 10 1 0 1.528064 -0.164971 0.257464 11 1 0 1.000880 -0.148853 -1.428934 12 6 0 0.732709 1.747210 -0.415503 13 1 0 0.999684 2.101542 -1.430431 14 1 0 1.529269 2.119177 0.255212 15 1 0 -0.693279 -0.446717 1.098276 16 1 0 -0.691912 2.400247 1.098740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828964 0.000000 3 C 2.456641 1.500307 0.000000 4 C 1.500303 2.456592 1.337610 0.000000 5 H 1.106088 3.901744 3.359742 2.160562 0.000000 6 H 3.901828 1.106083 2.160598 3.359758 4.948989 7 H 3.471550 2.213218 1.084366 2.134977 4.277789 8 H 2.213187 3.471512 2.134968 1.084371 2.405315 9 C 1.539970 2.594182 2.898314 2.517761 2.176533 10 H 2.168151 3.340518 3.860469 3.442271 2.593104 11 H 2.163791 3.324349 3.416280 2.942580 2.379123 12 C 2.594292 1.539953 2.517498 2.898000 3.515913 13 H 3.323417 2.163755 2.941276 3.414559 4.097897 14 H 3.341621 2.168194 3.442369 3.860895 4.246210 15 H 1.110914 3.047854 2.891306 2.133302 1.770729 16 H 3.047416 1.110905 2.133383 2.891177 4.150112 6 7 8 9 10 6 H 0.000000 7 H 2.405366 0.000000 8 H 4.277813 2.528580 0.000000 9 C 3.516084 3.939629 3.409470 0.000000 10 H 4.245358 4.928742 4.303420 1.105774 0.000000 11 H 4.099369 4.342817 3.628490 1.107654 1.766952 12 C 2.176553 3.409124 3.939226 1.540700 2.177592 13 H 2.379708 3.627066 4.340747 2.166601 2.874936 14 H 2.592437 4.303220 4.929089 2.177597 2.284150 15 H 4.150512 3.887371 2.812812 2.179179 2.391800 16 H 1.770737 2.813113 3.887341 3.021938 3.495195 11 12 13 14 15 11 H 0.000000 12 C 2.166567 0.000000 13 H 2.250395 1.107658 0.000000 14 H 2.873935 1.105769 1.766964 0.000000 15 H 3.057073 3.022959 3.969144 3.497754 0.000000 16 H 3.968954 2.179205 3.057356 2.392527 2.846964 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 -1.414406 0.096439 0.318097 2 6 0 1.414555 0.092453 0.318469 3 6 0 0.670664 1.300403 -0.169795 4 6 0 -0.666945 1.302221 -0.170064 5 1 0 -2.474271 0.131134 0.003592 6 1 0 2.474713 0.124330 0.004675 7 1 0 1.267369 2.141085 -0.506019 8 1 0 -1.261208 2.144535 -0.506542 9 6 0 -0.771999 -1.213342 -0.175151 10 1 0 -1.144406 -2.051209 0.442934 11 1 0 -1.127582 -1.413610 -1.204884 12 6 0 0.768699 -1.215178 -0.175927 13 1 0 1.122813 -1.414800 -1.206296 14 1 0 1.139740 -2.054783 0.440610 15 1 0 -1.423768 0.109937 1.428890 16 1 0 1.423193 0.105402 1.429265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093089 4.6009388 2.5804414 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.672840088398 0.182243639036 0.601116954984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.673120908282 0.174711059955 0.601819898639 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.267370471925 2.457406097407 -0.320866867670 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.260342809665 2.460840973918 -0.321375250797 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.675694801760 0.247808015647 0.006788212606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.676530624603 0.234950428883 0.008834445095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.394980931623 4.046063744671 -0.956236738169 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.383338434529 4.052584029607 -0.957226484164 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.458867015765 -2.292884840671 -0.330987192625 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -2.162613315148 -3.876223892295 0.837023843089 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -2.130821106841 -2.671336674161 -2.276901615367 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 1.452631512601 -2.296353004094 -0.332453324701 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.121808568547 -2.673585394671 -2.279569405230 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.153796443768 -3.882977039608 0.832631806187 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.690531423573 0.207751581975 2.700210891012 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.689444639431 0.199181646645 2.700919737961 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4673604952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RPM6) = -0.178028307641E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) Virtual (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 -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 Alpha occ. eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 Alpha occ. eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23831 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 1 1 C 1S 0.35644 0.46433 0.01563 0.36642 -0.07367 2 1PX 0.09269 -0.02198 0.02442 -0.11411 0.00701 3 1PY -0.00594 -0.00888 0.18617 0.01426 -0.27949 4 1PZ -0.03725 -0.02466 -0.00132 0.08371 -0.01291 5 2 C 1S 0.35648 -0.46427 0.01505 0.36651 0.07356 6 1PX -0.09270 -0.02192 -0.02393 0.11414 0.00773 7 1PY -0.00567 0.00871 0.18622 0.01398 0.27942 8 1PZ -0.03732 0.02472 -0.00125 0.08377 0.01312 9 3 C 1S 0.35190 -0.19907 0.43309 -0.20256 0.28117 10 1PX -0.07209 -0.15555 -0.13516 0.20362 0.20599 11 1PY -0.09505 0.07862 0.05063 -0.16676 0.01347 12 1PZ 0.02966 -0.02938 0.00069 0.09579 0.01269 13 4 C 1S 0.35189 0.19855 0.43336 -0.20264 -0.28104 14 1PX 0.07183 -0.15597 0.13508 -0.20405 0.20610 15 1PY -0.09523 -0.07823 0.05017 -0.16619 -0.01391 16 1PZ 0.02970 0.02937 0.00078 0.09571 -0.01260 17 5 H 1S 0.12780 0.22541 -0.00153 0.21361 -0.04003 18 6 H 1S 0.12781 -0.22537 -0.00181 0.21368 0.03994 19 7 H 1S 0.10932 -0.10032 0.18324 -0.11818 0.20150 20 8 H 1S 0.10932 0.10011 0.18338 -0.11823 -0.20143 21 9 C 1S 0.35634 0.24401 -0.38371 -0.19720 0.34952 22 1PX 0.04860 -0.14696 -0.07131 -0.14528 -0.18706 23 1PY 0.07670 0.07762 0.06895 0.16006 -0.06277 24 1PZ 0.02009 0.02737 0.00592 0.09191 -0.00539 25 10 H 1S 0.13564 0.11439 -0.18860 -0.10169 0.22130 26 11 H 1S 0.14206 0.11460 -0.17202 -0.12806 0.20122 27 12 C 1S 0.35637 -0.24353 -0.38395 -0.19729 -0.34950 28 1PX -0.04838 -0.14723 0.07134 0.14570 -0.18690 29 1PY 0.07682 -0.07730 0.06869 0.15966 0.06315 30 1PZ 0.02019 -0.02738 0.00582 0.09194 0.00568 31 13 H 1S 0.14210 -0.11436 -0.17208 -0.12809 -0.20121 32 14 H 1S 0.13563 -0.11417 -0.18874 -0.10179 -0.22127 33 15 H 1S 0.14652 0.19403 0.00676 0.21339 -0.04102 34 16 H 1S 0.14654 -0.19396 0.00650 0.21342 0.04102 6 7 8 9 10 O O O O O Eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 1 1 C 1S 0.21262 0.02319 -0.01917 -0.01637 0.03697 2 1PX -0.12871 -0.33670 -0.01100 0.03972 -0.25711 3 1PY -0.06586 0.01013 -0.06052 0.39725 -0.00621 4 1PZ 0.22438 -0.06092 0.31025 0.14583 -0.37329 5 2 C 1S -0.21251 0.02370 -0.01972 -0.01648 -0.03689 6 1PX -0.12769 0.33707 0.01047 -0.03906 -0.25681 7 1PY 0.06645 0.00909 -0.06080 0.39733 0.00579 8 1PZ -0.22539 -0.06026 0.30933 0.14677 0.37349 9 3 C 1S 0.26383 0.02172 0.01177 0.01739 0.08308 10 1PX 0.17601 0.23129 -0.07528 0.27981 0.03365 11 1PY 0.11906 0.29480 0.19278 -0.08357 0.07524 12 1PZ -0.07926 -0.13921 0.07332 0.21895 0.04495 13 4 C 1S -0.26386 0.02228 0.01116 0.01716 -0.08312 14 1PX 0.17493 -0.23080 0.07618 -0.28000 0.03503 15 1PY -0.11938 0.29571 0.19220 -0.08309 -0.07500 16 1PZ 0.07885 -0.13949 0.07364 0.21880 -0.04508 17 5 H 1S 0.13732 0.23867 -0.06259 -0.05695 0.28502 18 6 H 1S -0.13665 0.23902 -0.06278 -0.05742 -0.28469 19 7 H 1S 0.27140 0.27264 0.06141 0.02875 0.09379 20 8 H 1S -0.27097 0.27324 0.06069 0.02841 -0.09425 21 9 C 1S -0.18455 -0.00149 0.00399 -0.00733 -0.05846 22 1PX 0.07731 -0.16933 0.01300 0.28479 0.00044 23 1PY 0.10959 -0.16948 -0.20847 -0.24048 0.13734 24 1PZ 0.11109 -0.10112 0.38388 -0.16324 -0.22347 25 10 H 1S -0.11751 0.08632 0.25470 -0.00722 -0.20367 26 11 H 1S -0.18191 0.12124 -0.21764 0.07216 0.10551 27 12 C 1S 0.18453 -0.00191 0.00454 -0.00721 0.05835 28 1PX 0.07759 0.16866 -0.01290 -0.28550 0.00083 29 1PY -0.10945 -0.16964 -0.20894 -0.24005 -0.13739 30 1PZ -0.11257 -0.10089 0.38338 -0.16272 0.22336 31 13 H 1S 0.18279 0.12060 -0.21719 0.07188 -0.10554 32 14 H 1S 0.11710 0.08627 0.25490 -0.00665 0.20361 33 15 H 1S 0.24197 -0.02496 0.20236 0.10202 -0.25008 34 16 H 1S -0.24253 -0.02445 0.20150 0.10251 0.25037 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 1 1 C 1S 0.01331 0.09728 0.00583 -0.02354 -0.00288 2 1PX 0.13128 0.43217 0.00049 -0.02693 0.32944 3 1PY -0.06228 0.00460 -0.17523 0.34468 -0.02948 4 1PZ -0.11153 -0.13555 0.31454 0.17258 0.03593 5 2 C 1S 0.01323 -0.09721 0.00595 0.02361 -0.00274 6 1PX -0.13208 0.43210 -0.00111 -0.02569 -0.32971 7 1PY -0.06199 -0.00620 -0.17499 -0.34461 -0.03093 8 1PZ -0.11093 0.13578 0.31420 -0.17284 0.03497 9 3 C 1S -0.02858 -0.03649 -0.06271 0.01253 0.01291 10 1PX 0.34805 0.00380 -0.09835 0.00038 0.26337 11 1PY 0.10805 0.27838 0.28667 0.15501 0.01560 12 1PZ -0.15605 -0.08458 0.05337 -0.12751 0.08822 13 4 C 1S -0.02878 0.03646 -0.06261 -0.01266 0.01285 14 1PX -0.34762 0.00316 0.09906 0.00178 -0.26338 15 1PY 0.10885 -0.27815 0.28683 -0.15492 0.01511 16 1PZ -0.15625 0.08453 0.05329 0.12701 0.08899 17 5 H 1S -0.06440 -0.24185 -0.06893 -0.02270 -0.27717 18 6 H 1S -0.06510 0.24193 -0.06875 0.02445 -0.27712 19 7 H 1S 0.23100 0.17447 0.07897 0.14778 0.12213 20 8 H 1S 0.23078 -0.17440 0.07935 -0.14858 0.12103 21 9 C 1S 0.07624 0.04102 0.02844 -0.00101 -0.01844 22 1PX 0.30040 0.00533 0.10518 0.02942 -0.44134 23 1PY 0.24665 0.27693 0.20683 -0.24345 0.03249 24 1PZ 0.19514 -0.04924 -0.25150 -0.34970 -0.02918 25 10 H 1S -0.09561 -0.16307 -0.24660 -0.01732 0.08078 26 11 H 1S -0.20168 0.01608 0.14475 0.29521 0.12548 27 12 C 1S 0.07635 -0.04093 0.02848 0.00116 -0.01842 28 1PX -0.29962 0.00435 -0.10498 0.02712 0.44157 29 1PY 0.24723 -0.27660 0.20734 0.24319 0.03288 30 1PZ 0.19569 0.04898 -0.25183 0.34977 -0.02693 31 13 H 1S -0.20157 -0.01629 0.14528 -0.29582 0.12330 32 14 H 1S -0.09567 0.16284 -0.24687 0.01617 0.08119 33 15 H 1S -0.07766 -0.05457 0.24654 0.13161 0.02997 34 16 H 1S -0.07718 0.05455 0.24642 -0.13166 0.02943 16 17 18 19 20 O O V V V Eigenvalues -- -0.39560 -0.34798 0.05456 0.14762 0.15683 1 1 C 1S 0.01456 -0.00832 0.01449 -0.06330 0.08429 2 1PX -0.00976 -0.04326 0.01583 -0.05792 0.19164 3 1PY 0.24045 -0.04439 -0.01460 0.47990 -0.04973 4 1PZ -0.20883 -0.18221 0.00407 0.04492 -0.08213 5 2 C 1S -0.01464 -0.00831 -0.01451 -0.06331 -0.08390 6 1PX -0.01030 0.04318 0.01589 0.05931 0.19125 7 1PY -0.24034 -0.04447 0.01453 0.47978 0.04882 8 1PZ 0.20885 -0.18214 -0.00403 0.04521 0.08178 9 3 C 1S -0.01653 0.00418 0.00471 -0.08016 0.05209 10 1PX -0.02357 -0.01113 0.00174 -0.07883 0.13527 11 1PY 0.25939 0.22777 0.25093 0.19650 -0.09416 12 1PZ -0.08386 0.59322 0.64118 -0.10663 -0.01802 13 4 C 1S 0.01651 0.00416 -0.00469 -0.08018 -0.05229 14 1PX -0.02417 0.01152 0.00129 0.07943 0.13566 15 1PY -0.25934 0.22777 -0.25098 0.19631 0.09405 16 1PZ 0.08375 0.59320 -0.64116 -0.10658 0.01802 17 5 H 1S 0.07321 0.08347 -0.03465 -0.01501 0.15991 18 6 H 1S -0.07306 0.08339 0.03462 -0.01513 -0.15990 19 7 H 1S 0.18525 -0.01130 -0.00537 -0.13024 -0.07467 20 8 H 1S -0.18532 -0.01128 0.00538 -0.13024 0.07471 21 9 C 1S -0.00989 0.05002 -0.03813 0.11928 0.14068 22 1PX 0.01316 -0.00308 0.05038 -0.10604 0.59150 23 1PY -0.24074 0.10039 -0.07818 0.34730 -0.08307 24 1PZ 0.27837 0.05949 -0.03005 0.12180 -0.03031 25 10 H 1S 0.28526 -0.01129 0.01889 0.11492 0.07036 26 11 H 1S -0.19545 -0.04047 0.00774 0.07925 0.05656 27 12 C 1S 0.00981 0.05003 0.03815 0.11906 -0.14096 28 1PX 0.01381 0.00342 0.05062 0.10763 0.59154 29 1PY 0.24074 0.10042 0.07805 0.34693 0.08101 30 1PZ -0.27837 0.05948 0.03010 0.12211 0.02963 31 13 H 1S 0.19583 -0.04037 -0.00769 0.07900 -0.05663 32 14 H 1S -0.28512 -0.01144 -0.01894 0.11503 -0.07049 33 15 H 1S -0.16769 -0.18440 0.11204 -0.00153 0.01477 34 16 H 1S 0.16779 -0.18435 -0.11201 -0.00155 -0.01443 21 22 23 24 25 V V V V V Eigenvalues -- 0.17054 0.17149 0.18698 0.20181 0.21160 1 1 C 1S 0.24764 0.01590 0.17359 0.05465 -0.03064 2 1PX 0.31419 -0.02118 0.25507 0.20044 0.20710 3 1PY 0.08599 -0.48034 -0.00095 0.04192 -0.00605 4 1PZ -0.27819 0.00268 -0.22539 0.12419 0.31987 5 2 C 1S 0.24779 -0.01594 -0.17344 0.05483 0.03043 6 1PX -0.31415 -0.01979 0.25466 -0.20030 0.20720 7 1PY 0.08709 0.48037 0.00039 0.04218 0.00554 8 1PZ -0.27850 -0.00234 0.22559 0.12309 -0.31948 9 3 C 1S -0.17022 -0.15862 0.07380 -0.05228 -0.11731 10 1PX -0.12843 -0.20197 0.29145 -0.03369 0.18286 11 1PY 0.31433 0.19947 -0.14511 0.05154 0.09955 12 1PZ -0.09554 -0.13984 -0.00379 -0.03638 0.03579 13 4 C 1S -0.17009 0.15864 -0.07393 -0.05219 0.11718 14 1PX 0.12896 -0.20260 0.29194 0.03371 0.18268 15 1PY 0.31371 -0.19901 0.14453 0.05125 -0.10029 16 1PZ -0.09552 0.13980 0.00378 -0.03657 -0.03562 17 5 H 1S 0.03516 -0.02093 0.04023 0.19913 0.32338 18 6 H 1S 0.03544 0.02097 -0.04005 0.19855 -0.32304 19 7 H 1S -0.08682 0.05475 -0.13790 0.00777 -0.06871 20 8 H 1S -0.08697 -0.05468 0.13782 0.00770 0.06907 21 9 C 1S -0.09832 -0.15201 -0.24536 -0.02910 -0.03633 22 1PX 0.05597 0.06095 -0.24326 0.00052 -0.10916 23 1PY -0.18649 -0.31369 -0.23921 -0.16156 -0.06124 24 1PZ -0.13518 -0.10132 -0.15144 0.33744 0.16135 25 10 H 1S 0.04913 -0.06308 0.02706 -0.31449 -0.15241 26 11 H 1S -0.09957 -0.00914 -0.09216 0.34311 0.14515 27 12 C 1S -0.09809 0.15207 0.24529 -0.02943 0.03627 28 1PX -0.05729 0.06180 -0.24253 -0.00056 -0.10924 29 1PY -0.18622 0.31337 0.23942 -0.16230 0.06227 30 1PZ -0.13541 0.10189 0.15252 0.33642 -0.16233 31 13 H 1S -0.09954 0.00933 0.09279 0.34256 -0.14617 32 14 H 1S 0.04918 0.06282 -0.02752 -0.31392 0.15358 33 15 H 1S 0.12127 -0.01639 0.11433 -0.18887 -0.31379 34 16 H 1S 0.12128 0.01626 -0.11453 -0.18798 0.31372 26 27 28 29 30 V V V V V Eigenvalues -- 0.21381 0.22908 0.23239 0.23273 0.23831 1 1 C 1S -0.05952 0.23097 -0.21150 0.09029 0.27122 2 1PX 0.24802 -0.01827 0.00692 0.01970 -0.14885 3 1PY 0.01076 0.05738 0.02128 -0.02044 0.12632 4 1PZ 0.23781 -0.02029 -0.27112 0.19779 0.03092 5 2 C 1S -0.05968 -0.23118 -0.20813 -0.09672 0.27125 6 1PX -0.24852 -0.01816 -0.00740 0.01955 0.14920 7 1PY 0.01133 -0.05747 0.02089 0.02149 0.12574 8 1PZ 0.23858 0.01973 -0.26483 -0.20591 0.03122 9 3 C 1S -0.13024 0.39290 -0.16483 0.20604 -0.24361 10 1PX -0.08683 -0.20402 -0.12483 -0.08753 -0.22258 11 1PY -0.09340 0.00990 -0.15204 0.15376 -0.10028 12 1PZ 0.01972 -0.00660 0.08305 -0.03235 0.03347 13 4 C 1S -0.13059 -0.39290 -0.15777 -0.21154 -0.24348 14 1PX 0.08624 -0.20404 0.12744 -0.08363 0.22230 15 1PY -0.09335 -0.00947 -0.14778 -0.15842 -0.10061 16 1PZ 0.01983 0.00661 0.08217 0.03494 0.03344 17 5 H 1S 0.34511 -0.18231 0.05329 0.01042 -0.27962 18 6 H 1S 0.34588 0.18205 0.05340 -0.00867 -0.27964 19 7 H 1S 0.22093 -0.20391 0.29903 -0.22243 0.35013 20 8 H 1S 0.22085 0.20402 0.29191 0.23230 0.34981 21 9 C 1S -0.08494 -0.01262 -0.12836 -0.07048 0.09860 22 1PX 0.02673 0.01272 0.06018 0.00988 -0.04553 23 1PY 0.12478 -0.17330 0.06927 0.15313 -0.06944 24 1PZ -0.18015 0.21410 0.14700 -0.31062 -0.00767 25 10 H 1S 0.26115 -0.21119 0.05623 0.31550 -0.10067 26 11 H 1S -0.08803 0.18196 0.21762 -0.19126 -0.07859 27 12 C 1S -0.08495 0.01239 -0.13025 0.06673 0.09814 28 1PX -0.02629 0.01278 -0.06029 0.00812 0.04529 29 1PY 0.12527 0.17363 0.07356 -0.15131 -0.06915 30 1PZ -0.17994 -0.21381 0.13739 0.31481 -0.00811 31 13 H 1S -0.08809 -0.18173 0.21136 0.19772 -0.07848 32 14 H 1S 0.26116 0.21137 0.06574 -0.31376 -0.09997 33 15 H 1S -0.20996 -0.13292 0.35999 -0.23708 -0.18393 34 16 H 1S -0.21081 0.13355 0.35216 0.24791 -0.18410 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24076 0.24222 0.24733 1 1 C 1S 0.05652 -0.21760 0.07638 -0.33538 2 1PX -0.25489 0.09258 0.07611 0.11358 3 1PY -0.03695 0.10047 -0.04179 -0.02340 4 1PZ -0.04024 -0.02424 -0.00427 -0.12157 5 2 C 1S -0.05551 -0.21782 -0.07643 0.33555 6 1PX -0.25441 -0.09323 0.07628 0.11362 7 1PY 0.03736 0.10073 0.04177 0.02306 8 1PZ 0.04039 -0.02394 0.00440 0.12179 9 3 C 1S -0.15810 -0.03398 -0.01325 0.18139 10 1PX 0.37899 -0.02124 -0.12974 -0.11758 11 1PY 0.22978 -0.04762 -0.17793 0.23137 12 1PZ -0.10192 0.00943 0.05950 -0.11386 13 4 C 1S 0.15822 -0.03347 0.01313 -0.18136 14 1PX 0.37826 0.02254 -0.12911 -0.11827 15 1PY -0.23059 -0.04845 0.17817 -0.23101 16 1PZ 0.10200 0.00980 -0.05955 0.11379 17 5 H 1S -0.24355 0.19866 0.00379 0.23991 18 6 H 1S 0.24270 0.19960 -0.00379 -0.24003 19 7 H 1S -0.24677 0.06102 0.19766 -0.23401 20 8 H 1S 0.24652 0.06194 -0.19744 0.23396 21 9 C 1S -0.10593 0.34494 -0.38773 -0.08191 22 1PX 0.07586 -0.21076 0.03844 -0.04299 23 1PY 0.08612 -0.10840 0.14585 0.10601 24 1PZ 0.10469 -0.04344 0.09292 0.09967 25 10 H 1S 0.08645 -0.30048 0.29623 0.04670 26 11 H 1S 0.18679 -0.30694 0.35019 0.12064 27 12 C 1S 0.10498 0.34474 0.38831 0.08213 28 1PX 0.07496 0.21065 0.03833 -0.04321 29 1PY -0.08598 -0.10874 -0.14601 -0.10593 30 1PZ -0.10472 -0.04421 -0.09326 -0.09979 31 13 H 1S -0.18591 -0.30721 -0.35074 -0.12084 32 14 H 1S -0.08570 -0.30012 -0.29670 -0.04693 33 15 H 1S -0.00177 0.15603 -0.05168 0.29508 34 16 H 1S 0.00089 0.15590 0.05165 -0.29530 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08170 2 1PX -0.04108 1.07141 3 1PY -0.00484 -0.00397 0.98622 4 1PZ 0.02502 0.04288 -0.00284 1.11546 5 2 C 1S -0.02938 -0.02116 0.00268 0.01225 1.08170 6 1PX 0.02116 0.01069 -0.00017 -0.01696 0.04106 7 1PY 0.00262 0.00000 -0.05052 -0.00198 -0.00496 8 1PZ 0.01226 0.01697 -0.00206 -0.01505 0.02506 9 3 C 1S -0.00181 -0.01015 -0.00053 -0.00515 0.22991 10 1PX 0.00741 0.01832 0.02199 -0.00482 0.20270 11 1PY 0.00460 -0.01267 0.00501 -0.02456 -0.35852 12 1PZ -0.01142 -0.00677 -0.01793 -0.05538 0.13323 13 4 C 1S 0.22992 0.24911 0.37744 -0.16567 -0.00181 14 1PX -0.20374 -0.11792 -0.31592 0.13516 -0.00739 15 1PY -0.35796 -0.32259 -0.41166 0.24927 0.00462 16 1PZ 0.13319 0.12573 0.23294 0.05278 -0.01142 17 5 H 1S 0.51146 -0.79745 0.02636 -0.27171 0.01014 18 6 H 1S 0.01015 0.00500 -0.00098 -0.00292 0.51147 19 7 H 1S 0.04484 0.04406 0.06664 -0.02624 -0.01888 20 8 H 1S -0.01888 -0.01360 -0.02378 0.01790 0.04484 21 9 C 1S 0.19921 0.20367 -0.36163 -0.14427 -0.00054 22 1PX -0.15588 -0.05003 0.26565 0.10224 -0.00424 23 1PY 0.38567 0.31240 -0.51746 -0.23122 -0.00697 24 1PZ 0.14116 0.11222 -0.23033 -0.01686 -0.00336 25 10 H 1S -0.00896 -0.00884 0.00104 0.00196 0.01890 26 11 H 1S 0.00068 0.00157 0.00513 0.00737 0.01982 27 12 C 1S -0.00053 -0.01077 -0.00218 -0.00861 0.19921 28 1PX 0.00421 0.02265 -0.02055 -0.00405 0.15692 29 1PY -0.00699 0.00525 0.00910 -0.00309 0.38509 30 1PZ -0.00333 0.00220 0.00408 -0.00145 0.14154 31 13 H 1S 0.01974 0.01585 -0.03123 -0.00798 0.00070 32 14 H 1S 0.01898 0.01655 -0.03122 -0.01249 -0.00896 33 15 H 1S 0.50142 0.02102 0.00109 0.84195 0.00348 34 16 H 1S 0.00348 0.00802 0.00100 0.00667 0.50144 6 7 8 9 10 6 1PX 1.07147 7 1PY 0.00376 0.98621 8 1PZ -0.04292 -0.00276 1.11541 9 3 C 1S -0.24796 0.37819 -0.16568 1.11046 10 1PX -0.11603 0.31507 -0.13446 0.04360 1.00399 11 1PY 0.32162 -0.41355 0.24965 0.04572 0.03272 12 1PZ -0.12510 0.23340 0.05274 -0.01435 -0.01151 13 4 C 1S 0.01015 -0.00055 -0.00515 0.32316 -0.50975 14 1PX 0.01828 -0.02202 0.00478 0.50973 -0.60682 15 1PY 0.01265 0.00503 -0.02456 -0.00881 -0.00240 16 1PZ 0.00675 -0.01795 -0.05536 0.00518 0.00292 17 5 H 1S -0.00500 -0.00096 -0.00292 0.03709 -0.04660 18 6 H 1S 0.79769 0.02427 -0.27118 -0.00724 0.00195 19 7 H 1S 0.01352 -0.02384 0.01790 0.57467 0.43817 20 8 H 1S -0.04386 0.06677 -0.02624 -0.01880 0.02016 21 9 C 1S 0.01077 -0.00221 -0.00863 -0.02027 0.00325 22 1PX 0.02269 0.02051 0.00404 -0.01354 -0.01644 23 1PY -0.00529 0.00904 -0.00309 -0.01404 0.01087 24 1PZ -0.00220 0.00411 -0.00142 -0.00569 0.00519 25 10 H 1S -0.01657 -0.03106 -0.01248 0.00627 -0.00188 26 11 H 1S -0.01599 -0.03129 -0.00803 0.00355 0.00109 27 12 C 1S -0.20459 -0.36099 -0.14456 0.00013 0.00307 28 1PX -0.05155 -0.26686 -0.10309 0.00203 0.00738 29 1PY -0.31346 -0.51553 -0.23136 -0.00616 -0.01056 30 1PZ -0.11314 -0.23055 -0.01726 0.00738 0.00777 31 13 H 1S -0.00157 0.00514 0.00736 0.00023 -0.00012 32 14 H 1S 0.00883 0.00102 0.00197 0.03575 0.02677 33 15 H 1S -0.00802 0.00101 0.00665 0.00114 -0.00496 34 16 H 1S -0.02159 0.00077 0.84193 0.00336 -0.00172 11 12 13 14 15 11 1PY 1.02289 12 1PZ -0.00457 1.01884 13 4 C 1S -0.00743 0.00495 1.11046 14 1PX 0.00461 -0.00270 -0.04347 1.00380 15 1PY 0.24333 0.28808 0.04583 -0.03268 1.02307 16 1PZ 0.28803 0.86017 -0.01439 0.01149 -0.00460 17 5 H 1S 0.01258 0.03482 -0.00723 -0.00195 0.00105 18 6 H 1S 0.00106 -0.01394 0.03709 0.04662 0.01245 19 7 H 1S 0.61812 -0.24758 -0.01880 -0.02015 0.00333 20 8 H 1S 0.00328 -0.00426 0.57466 -0.43638 0.61932 21 9 C 1S 0.02849 0.02945 0.00014 -0.00307 0.00374 22 1PX 0.00887 -0.03428 -0.00205 0.00738 -0.00883 23 1PY 0.02864 0.06099 -0.00616 0.01056 0.00685 24 1PZ 0.01154 0.02083 0.00737 -0.00777 -0.00025 25 10 H 1S -0.00819 -0.01381 0.03573 -0.02689 -0.04311 26 11 H 1S -0.00624 -0.00642 0.00029 0.00008 0.00382 27 12 C 1S 0.00372 0.00259 -0.02029 -0.00317 0.02853 28 1PX 0.00882 -0.00275 0.01353 -0.01654 -0.00877 29 1PY 0.00682 -0.02783 -0.01406 -0.01076 0.02868 30 1PZ -0.00027 -0.00139 -0.00572 -0.00517 0.01159 31 13 H 1S 0.00388 0.01048 0.00354 -0.00111 -0.00623 32 14 H 1S -0.04320 0.01997 0.00629 0.00186 -0.00822 33 15 H 1S -0.03778 -0.10156 0.00337 0.00175 0.01643 34 16 H 1S 0.01643 0.03730 0.00114 0.00488 -0.03779 16 17 18 19 20 16 1PZ 1.01883 17 5 H 1S -0.01395 0.87130 18 6 H 1S 0.03481 0.00441 0.87131 19 7 H 1S -0.00428 -0.01149 -0.01610 0.86556 20 8 H 1S -0.24776 -0.01609 -0.01149 -0.01336 0.86557 21 9 C 1S 0.00259 -0.01076 0.03546 0.00834 0.02592 22 1PX 0.00269 -0.00515 0.05785 0.00372 -0.01889 23 1PY -0.02781 -0.01093 0.00784 0.00451 0.04542 24 1PZ -0.00140 -0.00137 0.00439 0.00274 0.01613 25 10 H 1S 0.01993 0.00851 -0.00552 0.00729 -0.00913 26 11 H 1S 0.01055 -0.01532 -0.00590 0.00266 0.00304 27 12 C 1S 0.02947 0.03544 -0.01077 0.02591 0.00835 28 1PX 0.03448 -0.05779 0.00512 0.01901 -0.00371 29 1PY 0.06091 0.00798 -0.01093 0.04533 0.00452 30 1PZ 0.02085 0.00445 -0.00140 0.01616 0.00275 31 13 H 1S -0.00640 -0.00588 -0.01528 0.00307 0.00264 32 14 H 1S -0.01384 -0.00554 0.00844 -0.00913 0.00730 33 15 H 1S 0.03732 0.01887 -0.00152 0.00243 0.02893 34 16 H 1S -0.10152 -0.00153 0.01886 0.02896 0.00243 21 22 23 24 25 21 9 C 1S 1.08718 22 1PX -0.02010 0.99647 23 1PY -0.03533 0.02853 1.03154 24 1PZ -0.01236 0.01255 -0.03481 1.12821 25 10 H 1S 0.50939 -0.26765 -0.62688 0.50141 0.87779 26 11 H 1S 0.50540 -0.25589 -0.12666 -0.79904 0.01494 27 12 C 1S 0.20388 0.44201 0.03366 0.01627 -0.00768 28 1PX -0.44192 -0.74197 -0.02687 -0.01549 0.00787 29 1PY 0.03469 0.02883 0.09330 0.01110 -0.00521 30 1PZ 0.01673 0.01637 0.01107 0.06651 -0.00929 31 13 H 1S -0.00656 -0.00446 -0.00796 0.00299 0.03848 32 14 H 1S -0.00771 -0.00789 -0.00523 -0.00927 -0.02390 33 15 H 1S 0.00242 0.00125 0.00139 -0.00915 -0.01784 34 16 H 1S -0.00614 0.00547 -0.01069 -0.00307 0.00428 26 27 28 29 30 26 11 H 1S 0.87183 27 12 C 1S -0.00658 1.08718 28 1PX 0.00444 0.02001 0.99630 29 1PY -0.00800 -0.03537 -0.02845 1.03176 30 1PZ 0.00296 -0.01243 -0.01256 -0.03486 1.12816 31 13 H 1S -0.02358 0.50539 0.25481 -0.12613 -0.79947 32 14 H 1S 0.03836 0.50941 0.26666 -0.62821 0.50026 33 15 H 1S 0.05904 -0.00610 -0.00559 -0.01069 -0.00309 34 16 H 1S 0.00223 0.00244 -0.00127 0.00140 -0.00916 31 32 33 34 31 13 H 1S 0.87181 32 14 H 1S 0.01494 0.87780 33 15 H 1S 0.00221 0.00426 0.85915 34 16 H 1S 0.05908 -0.01780 0.02293 0.85915 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08170 2 1PX 0.00000 1.07141 3 1PY 0.00000 0.00000 0.98622 4 1PZ 0.00000 0.00000 0.00000 1.11546 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08170 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.07147 7 1PY 0.00000 0.98621 8 1PZ 0.00000 0.00000 1.11541 9 3 C 1S 0.00000 0.00000 0.00000 1.11046 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00399 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02289 12 1PZ 0.00000 1.01884 13 4 C 1S 0.00000 0.00000 1.11046 14 1PX 0.00000 0.00000 0.00000 1.00380 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02307 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01883 17 5 H 1S 0.00000 0.87130 18 6 H 1S 0.00000 0.00000 0.87131 19 7 H 1S 0.00000 0.00000 0.00000 0.86556 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86557 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08718 22 1PX 0.00000 0.99647 23 1PY 0.00000 0.00000 1.03154 24 1PZ 0.00000 0.00000 0.00000 1.12821 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.87779 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.87183 27 12 C 1S 0.00000 1.08718 28 1PX 0.00000 0.00000 0.99630 29 1PY 0.00000 0.00000 0.00000 1.03176 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.12816 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87181 32 14 H 1S 0.00000 0.87780 33 15 H 1S 0.00000 0.00000 0.85915 34 16 H 1S 0.00000 0.00000 0.00000 0.85915 Gross orbital populations: 1 1 1 C 1S 1.08170 2 1PX 1.07141 3 1PY 0.98622 4 1PZ 1.11546 5 2 C 1S 1.08170 6 1PX 1.07147 7 1PY 0.98621 8 1PZ 1.11541 9 3 C 1S 1.11046 10 1PX 1.00399 11 1PY 1.02289 12 1PZ 1.01884 13 4 C 1S 1.11046 14 1PX 1.00380 15 1PY 1.02307 16 1PZ 1.01883 17 5 H 1S 0.87130 18 6 H 1S 0.87131 19 7 H 1S 0.86556 20 8 H 1S 0.86557 21 9 C 1S 1.08718 22 1PX 0.99647 23 1PY 1.03154 24 1PZ 1.12821 25 10 H 1S 0.87779 26 11 H 1S 0.87183 27 12 C 1S 1.08718 28 1PX 0.99630 29 1PY 1.03176 30 1PZ 1.12816 31 13 H 1S 0.87181 32 14 H 1S 0.87780 33 15 H 1S 0.85915 34 16 H 1S 0.85915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254792 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156168 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871304 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865563 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865566 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.243403 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877792 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871829 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243394 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871811 0.000000 0.000000 0.000000 14 H 0.000000 0.877795 0.000000 0.000000 15 H 0.000000 0.000000 0.859154 0.000000 16 H 0.000000 0.000000 0.000000 0.859145 Mulliken charges: 1 1 C -0.254792 2 C -0.254790 3 C -0.156187 4 C -0.156168 5 H 0.128696 6 H 0.128693 7 H 0.134437 8 H 0.134434 9 C -0.243403 10 H 0.122208 11 H 0.128171 12 C -0.243394 13 H 0.128189 14 H 0.122205 15 H 0.140846 16 H 0.140855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014750 2 C 0.014758 3 C -0.021750 4 C -0.021734 9 C 0.006976 12 C 0.007000 APT charges: 1 1 C -0.271727 2 C -0.271696 3 C -0.143375 4 C -0.143320 5 H 0.129006 6 H 0.129004 7 H 0.146471 8 H 0.146463 9 C -0.218691 10 H 0.111864 11 H 0.116736 12 C -0.218687 13 H 0.116738 14 H 0.111879 15 H 0.129650 16 H 0.129657 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013070 2 C -0.013035 3 C 0.003095 4 C 0.003143 9 C 0.009910 12 C 0.009930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.4674 Z= 0.2186 Tot= 0.5160 N-N= 1.464673604952D+02 E-N=-2.510022145202D+02 KE=-2.116446034634D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074423 -1.101762 2 O -0.947594 -0.976022 3 O -0.945316 -0.963985 4 O -0.796625 -0.808127 5 O -0.758694 -0.774660 6 O -0.624868 -0.660269 7 O -0.616112 -0.612703 8 O -0.592624 -0.598288 9 O -0.513332 -0.470866 10 O -0.499004 -0.526543 11 O -0.495647 -0.489366 12 O -0.471677 -0.475177 13 O -0.469718 -0.482285 14 O -0.420037 -0.428996 15 O -0.416549 -0.418336 16 O -0.395601 -0.424621 17 O -0.347984 -0.370224 18 V 0.054564 -0.251920 19 V 0.147619 -0.186533 20 V 0.156833 -0.183988 21 V 0.170538 -0.193608 22 V 0.171492 -0.167380 23 V 0.186977 -0.185639 24 V 0.201813 -0.242798 25 V 0.211602 -0.222584 26 V 0.213812 -0.234897 27 V 0.229084 -0.222811 28 V 0.232394 -0.227687 29 V 0.232734 -0.215913 30 V 0.238311 -0.227115 31 V 0.240657 -0.175026 32 V 0.240760 -0.235223 33 V 0.242216 -0.233290 34 V 0.247332 -0.211122 Total kinetic energy from orbitals=-2.116446034634D+01 Exact polarizability: 57.669 -0.026 38.400 0.001 -2.596 29.444 Approx polarizability: 41.069 -0.021 25.545 0.001 -2.189 20.651 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -42.7930 -2.3187 -2.1888 -1.7024 -0.0043 0.2692 Low frequencies --- 0.2714 170.4162 367.0224 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.7015426 2.1075929 5.5069726 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -42.7929 170.4162 367.0224 Red. masses -- 1.6153 1.7789 1.9827 Frc consts -- 0.0017 0.0304 0.1574 IR Inten -- 0.2867 0.0049 1.1678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.08 0.00 0.13 0.04 -0.01 0.03 2 6 -0.02 -0.02 0.06 -0.08 0.00 0.13 0.04 0.01 -0.03 3 6 0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 4 6 0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 5 1 0.01 0.00 -0.18 0.00 0.00 0.41 -0.04 -0.01 0.31 6 1 0.01 0.00 0.18 0.00 0.00 0.41 -0.04 0.01 -0.31 7 1 0.04 0.00 0.08 0.03 -0.11 -0.23 -0.01 0.18 0.45 8 1 0.05 0.00 -0.08 -0.03 -0.11 -0.23 -0.01 -0.18 -0.45 9 6 0.00 -0.05 0.14 0.00 0.03 -0.06 -0.05 -0.02 0.00 10 1 0.17 0.08 0.41 -0.02 -0.04 -0.17 -0.05 -0.03 -0.01 11 1 -0.16 -0.33 0.25 -0.02 0.18 -0.08 -0.07 0.00 0.00 12 6 0.00 0.05 -0.14 0.00 0.03 -0.06 -0.05 0.02 0.00 13 1 -0.16 0.33 -0.25 0.02 0.19 -0.08 -0.07 0.00 0.00 14 1 0.17 -0.08 -0.41 0.02 -0.04 -0.17 -0.05 0.03 0.01 15 1 -0.15 0.11 -0.06 0.38 -0.01 0.13 0.33 0.09 0.04 16 1 -0.15 -0.11 0.06 -0.38 -0.01 0.13 0.33 -0.09 -0.04 4 5 6 A A A Frequencies -- 451.7569 507.7793 680.7458 Red. masses -- 2.9869 4.6307 1.8414 Frc consts -- 0.3592 0.7035 0.5028 IR Inten -- 8.4015 0.1215 4.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 -0.06 -0.01 0.09 2 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 -0.06 0.01 -0.09 3 6 0.00 0.16 0.01 0.18 0.14 -0.10 0.07 0.12 0.01 4 6 0.00 0.16 0.01 0.18 -0.14 0.10 0.07 -0.12 -0.01 5 1 0.15 -0.02 0.10 0.05 0.11 -0.05 0.02 0.00 -0.25 6 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 0.02 0.00 0.25 7 1 0.09 0.18 0.26 0.06 0.16 -0.20 0.01 0.22 0.20 8 1 -0.09 0.18 0.26 0.06 -0.16 0.20 0.01 -0.22 -0.20 9 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 0.02 0.05 0.06 10 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 -0.07 -0.14 11 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 0.03 0.30 -0.01 12 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 0.02 -0.05 -0.06 13 1 0.07 -0.29 0.07 -0.18 0.27 0.05 0.03 -0.30 0.01 14 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 0.07 0.14 15 1 0.38 -0.02 -0.05 0.01 -0.27 -0.03 -0.43 0.07 0.06 16 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 -0.43 -0.07 -0.06 7 8 9 A A A Frequencies -- 746.7704 777.0361 910.8265 Red. masses -- 1.2395 1.2224 1.9667 Frc consts -- 0.4073 0.4349 0.9613 IR Inten -- 45.2946 43.6635 1.2586 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.01 0.04 0.01 0.02 0.12 -0.04 0.06 2 6 -0.05 -0.01 0.01 -0.04 0.01 0.02 -0.12 -0.04 0.06 3 6 0.00 0.04 -0.01 0.00 0.04 0.06 -0.01 -0.06 -0.05 4 6 0.00 0.04 -0.01 0.00 0.04 0.06 0.01 -0.06 -0.05 5 1 0.11 -0.05 -0.24 0.09 0.04 -0.18 0.20 -0.15 -0.33 6 1 -0.11 -0.05 -0.24 -0.09 0.04 -0.18 -0.20 -0.15 -0.33 7 1 0.04 -0.02 -0.06 0.02 -0.22 -0.56 0.08 0.01 0.29 8 1 -0.04 -0.02 -0.06 -0.02 -0.22 -0.56 -0.08 0.01 0.29 9 6 0.02 -0.04 0.06 0.01 -0.02 -0.04 0.08 0.10 -0.03 10 1 -0.23 -0.19 -0.33 0.07 0.04 0.10 0.27 0.09 0.13 11 1 0.22 0.34 -0.11 -0.10 -0.13 0.04 -0.15 0.00 0.07 12 6 -0.02 -0.04 0.06 -0.01 -0.02 -0.04 -0.08 0.10 -0.03 13 1 -0.22 0.34 -0.11 0.10 -0.13 0.04 0.15 0.00 0.07 14 1 0.23 -0.19 -0.33 -0.07 0.04 0.10 -0.27 0.09 0.13 15 1 -0.19 0.07 0.00 -0.16 -0.12 0.01 -0.26 0.05 0.03 16 1 0.19 0.07 0.00 0.16 -0.12 0.01 0.26 0.05 0.03 10 11 12 A A A Frequencies -- 913.1066 939.4259 987.5442 Red. masses -- 2.0296 1.4090 2.3336 Frc consts -- 0.9970 0.7326 1.3409 IR Inten -- 0.4971 0.1196 8.2433 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 2 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 3 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 4 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 5 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 6 1 0.19 0.10 0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 7 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 8 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 9 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 10 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 11 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 12 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 13 1 -0.06 -0.25 0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 14 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 15 1 -0.18 0.19 0.00 -0.09 -0.18 0.01 0.31 -0.11 -0.08 16 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 13 14 15 A A A Frequencies -- 989.5442 1048.9488 1075.2863 Red. masses -- 1.9423 1.9612 2.1214 Frc consts -- 1.1205 1.2714 1.4452 IR Inten -- 17.0413 2.9803 1.2731 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 2 6 0.13 0.02 0.01 0.10 -0.08 0.04 0.01 0.03 0.14 3 6 -0.05 0.08 0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 4 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 5 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 6 1 0.15 0.02 0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 7 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 8 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 9 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 10 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 11 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 0.04 0.30 0.01 12 6 -0.03 -0.11 0.04 -0.04 -0.01 -0.01 -0.01 -0.04 -0.12 13 1 -0.14 0.08 -0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 14 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 15 1 -0.10 -0.03 -0.01 -0.08 0.08 0.02 0.27 0.23 -0.09 16 1 -0.10 0.03 0.01 0.08 0.09 0.02 0.27 -0.23 0.09 16 17 18 A A A Frequencies -- 1117.8442 1143.2569 1157.9115 Red. masses -- 1.2243 1.1529 1.1816 Frc consts -- 0.9014 0.8878 0.9334 IR Inten -- 2.8644 1.4037 0.2488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.02 -0.01 -0.02 0.04 0.00 0.04 0.03 2 6 0.02 -0.05 0.02 -0.01 0.02 -0.04 0.00 -0.04 -0.03 3 6 0.00 0.04 -0.05 0.02 -0.01 -0.02 -0.01 0.02 0.00 4 6 0.00 0.04 -0.05 0.02 0.01 0.02 -0.01 -0.02 0.00 5 1 0.00 0.31 -0.01 -0.02 -0.50 0.01 0.01 0.18 -0.01 6 1 0.00 0.31 -0.01 -0.01 0.49 -0.01 0.01 -0.18 0.01 7 1 0.25 -0.07 0.10 0.12 -0.05 0.04 -0.08 0.05 -0.03 8 1 -0.25 -0.07 0.10 0.12 0.05 -0.04 -0.08 -0.05 0.03 9 6 -0.02 0.03 0.03 -0.01 0.00 -0.06 0.01 -0.06 0.04 10 1 0.00 0.00 0.00 -0.08 0.10 0.07 -0.37 0.11 0.01 11 1 0.17 -0.09 -0.02 0.04 -0.18 -0.03 0.49 -0.20 -0.10 12 6 0.02 0.03 0.03 -0.01 0.00 0.06 0.01 0.06 -0.04 13 1 -0.17 -0.09 -0.01 0.04 0.18 0.03 0.49 0.20 0.10 14 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 -0.38 -0.11 -0.01 15 1 -0.06 -0.52 0.01 -0.07 0.41 0.03 -0.01 0.06 0.02 16 1 0.05 -0.52 0.01 -0.07 -0.41 -0.03 -0.01 -0.06 -0.02 19 20 21 A A A Frequencies -- 1164.3621 1173.4563 1177.1453 Red. masses -- 1.2018 1.3316 1.3040 Frc consts -- 0.9600 1.0803 1.0646 IR Inten -- 3.2378 2.3997 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 0.02 -0.04 -0.02 0.01 0.08 -0.01 2 6 -0.02 -0.02 -0.06 -0.02 -0.04 -0.02 0.01 -0.08 0.01 3 6 -0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 0.03 -0.04 4 6 0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 -0.03 0.04 5 1 0.00 0.27 0.02 -0.01 -0.03 0.04 0.01 0.24 0.00 6 1 0.00 0.27 0.02 0.01 -0.03 0.04 0.01 -0.24 0.00 7 1 0.03 -0.06 -0.04 0.47 -0.33 0.06 -0.29 0.21 -0.05 8 1 -0.03 -0.06 -0.04 -0.47 -0.33 0.06 -0.28 -0.21 0.05 9 6 -0.03 0.02 0.05 -0.10 0.03 -0.01 0.01 -0.04 -0.06 10 1 0.42 -0.29 -0.11 -0.16 0.11 0.05 0.29 -0.13 -0.02 11 1 -0.26 0.24 0.08 -0.01 -0.02 -0.02 -0.06 -0.01 -0.02 12 6 0.03 0.02 0.05 0.10 0.03 -0.01 0.01 0.04 0.06 13 1 0.25 0.24 0.08 0.01 -0.02 -0.02 -0.06 0.01 0.02 14 1 -0.42 -0.29 -0.11 0.16 0.11 0.05 0.29 0.12 0.02 15 1 0.10 0.05 -0.05 -0.03 0.33 -0.02 0.03 0.45 -0.01 16 1 -0.10 0.05 -0.05 0.04 0.33 -0.02 0.03 -0.45 0.01 22 23 24 A A A Frequencies -- 1240.7644 1258.6287 1272.7633 Red. masses -- 1.0496 2.3784 1.1172 Frc consts -- 0.9521 2.2199 1.0663 IR Inten -- 2.0726 0.0726 35.4228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.06 0.11 0.01 -0.04 0.03 0.03 2 6 0.00 -0.02 0.03 0.06 0.11 0.01 -0.04 -0.03 -0.03 3 6 -0.01 0.00 0.01 -0.01 -0.04 0.01 0.00 0.02 -0.01 4 6 0.01 0.00 0.01 0.01 -0.04 0.01 0.00 -0.02 0.01 5 1 0.03 0.20 -0.03 -0.01 0.25 -0.07 0.10 -0.11 -0.40 6 1 -0.03 0.20 -0.03 0.01 0.25 -0.07 0.10 0.11 0.40 7 1 -0.08 0.04 -0.03 0.45 -0.31 0.14 0.02 0.00 0.00 8 1 0.08 0.04 -0.03 -0.45 -0.31 0.14 0.02 0.00 0.00 9 6 0.00 0.01 -0.02 0.19 -0.08 -0.03 -0.02 -0.04 -0.01 10 1 0.22 -0.15 -0.11 0.02 -0.03 -0.05 0.07 0.12 0.23 11 1 0.39 -0.34 -0.08 -0.01 -0.01 0.02 0.06 0.25 -0.08 12 6 0.00 0.01 -0.02 -0.19 -0.08 -0.03 -0.01 0.04 0.01 13 1 -0.40 -0.34 -0.08 0.01 -0.01 0.02 0.06 -0.25 0.08 14 1 -0.22 -0.15 -0.11 -0.02 -0.03 -0.05 0.07 -0.12 -0.23 15 1 0.00 0.30 0.02 0.19 0.11 0.00 0.40 -0.07 0.02 16 1 0.00 0.29 0.02 -0.18 0.11 0.00 0.40 0.07 -0.02 25 26 27 A A A Frequencies -- 1277.9966 1281.2628 1287.9140 Red. masses -- 1.1160 1.1262 1.0874 Frc consts -- 1.0739 1.0892 1.0627 IR Inten -- 0.4515 15.9254 22.2594 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.04 -0.01 0.03 0.00 0.01 0.01 2 6 0.03 0.01 0.02 0.05 -0.01 0.03 0.00 0.00 0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.06 -0.01 0.27 0.11 -0.09 -0.48 0.01 0.01 -0.02 6 1 -0.06 0.01 -0.26 -0.12 -0.09 -0.48 -0.01 0.01 -0.02 7 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 9 6 -0.03 -0.05 -0.01 -0.04 0.02 0.00 -0.02 -0.05 -0.02 10 1 0.14 0.16 0.35 -0.02 0.00 -0.01 0.26 0.15 0.39 11 1 0.17 0.35 -0.15 -0.02 -0.01 0.01 0.29 0.36 -0.19 12 6 -0.03 0.05 0.01 0.04 0.02 0.01 0.02 -0.05 -0.02 13 1 0.17 -0.35 0.15 0.03 -0.02 0.01 -0.29 0.36 -0.19 14 1 0.14 -0.16 -0.35 0.02 0.00 -0.01 -0.26 0.15 0.39 15 1 -0.29 -0.02 -0.02 0.49 -0.02 0.03 0.02 0.01 0.00 16 1 -0.28 0.03 0.02 -0.49 -0.02 0.03 -0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1300.7118 1323.0036 1340.1203 Red. masses -- 1.7649 1.5865 1.7368 Frc consts -- 1.7593 1.6361 1.8378 IR Inten -- 11.3066 5.1890 28.6281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 2 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 3 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 4 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 5 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 6 1 -0.05 0.42 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 7 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 8 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 9 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 10 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.25 -0.23 -0.13 11 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 12 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 13 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 14 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.22 -0.13 15 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 16 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 31 32 33 A A A Frequencies -- 1358.5356 1786.4613 2655.8678 Red. masses -- 1.8092 8.9567 1.0760 Frc consts -- 1.9674 16.8417 4.4719 IR Inten -- 3.8457 0.5641 1.1956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 0.01 0.00 0.02 2 6 -0.06 0.09 -0.02 -0.05 0.02 -0.01 0.01 0.00 -0.02 3 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 4 6 0.06 0.10 -0.04 -0.59 -0.06 0.02 0.00 0.00 0.00 5 1 -0.03 0.18 0.02 0.01 0.21 -0.11 -0.19 0.01 -0.04 6 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 -0.19 -0.01 0.04 7 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 0.01 0.02 -0.01 8 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 0.01 -0.02 0.01 9 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 10 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 -0.15 -0.32 0.22 11 1 -0.32 0.18 0.07 0.01 -0.01 0.00 0.15 0.10 0.42 12 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 13 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 0.15 -0.10 -0.42 14 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 -0.15 0.32 -0.21 15 1 0.01 0.11 0.00 0.00 0.07 0.03 0.01 0.00 -0.28 16 1 0.01 -0.11 0.00 0.00 0.07 0.03 0.01 0.00 0.28 34 35 36 A A A Frequencies -- 2666.9751 2675.3556 2688.2028 Red. masses -- 1.0804 1.0857 1.0934 Frc consts -- 4.5278 4.5787 4.6556 IR Inten -- 10.6689 7.1865 94.0318 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.03 0.00 -0.04 0.02 0.00 0.02 2 6 -0.03 0.00 0.04 -0.03 0.00 0.04 -0.02 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.37 0.01 -0.09 0.39 -0.01 0.09 -0.23 0.01 -0.06 6 1 0.37 0.01 -0.09 0.39 0.01 -0.09 0.23 0.01 -0.06 7 1 -0.02 -0.03 0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.01 8 1 0.02 -0.03 0.01 -0.03 0.04 -0.01 0.02 -0.02 0.01 9 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 10 1 -0.07 -0.16 0.10 -0.09 -0.21 0.14 0.16 0.35 -0.23 11 1 0.09 0.05 0.24 0.07 0.05 0.20 -0.15 -0.10 -0.39 12 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 13 1 -0.09 0.05 0.24 0.07 -0.05 -0.20 0.15 -0.10 -0.39 14 1 0.07 -0.16 0.10 -0.09 0.21 -0.14 -0.16 0.35 -0.23 15 1 0.03 0.00 -0.49 -0.03 0.00 0.46 0.02 0.00 -0.23 16 1 -0.03 0.00 -0.49 -0.03 0.00 -0.46 -0.02 0.00 -0.23 37 38 39 A A A Frequencies -- 2739.8527 2740.7228 2741.5061 Red. masses -- 1.0501 1.0495 1.0474 Frc consts -- 4.6445 4.6450 4.6379 IR Inten -- 27.5876 40.8173 35.3319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 2 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.13 0.01 -0.04 0.50 -0.02 0.16 -0.15 0.00 -0.05 6 1 -0.13 -0.01 0.04 0.50 0.01 -0.15 0.16 0.00 -0.05 7 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 8 1 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 9 6 0.03 0.03 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 10 1 -0.16 -0.37 0.29 -0.03 -0.06 0.05 0.15 0.34 -0.26 11 1 -0.15 -0.08 -0.45 -0.04 -0.02 -0.11 0.15 0.08 0.44 12 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 13 1 -0.15 0.08 0.45 -0.03 0.02 0.11 -0.15 0.08 0.45 14 1 -0.16 0.37 -0.28 -0.03 0.06 -0.05 -0.15 0.35 -0.27 15 1 0.00 0.00 0.06 0.00 0.00 -0.45 0.00 0.00 0.18 16 1 0.00 0.00 -0.06 0.00 0.00 0.45 0.00 0.00 0.19 40 41 42 A A A Frequencies -- 2742.2103 2755.0361 2768.1556 Red. masses -- 1.0467 1.0695 1.0802 Frc consts -- 4.6375 4.7829 4.8767 IR Inten -- 14.2592 73.0041 55.4412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 2 6 0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 3 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 4 6 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 5 1 0.48 -0.02 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 6 1 -0.49 -0.01 0.15 0.01 0.00 0.00 0.07 0.00 -0.02 7 1 0.03 0.04 -0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 8 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.15 -0.11 0.00 -0.01 0.00 -0.01 -0.01 0.01 11 1 0.04 0.02 0.14 0.00 0.00 0.00 -0.01 0.00 -0.02 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.02 0.14 0.00 0.00 0.00 0.01 0.00 -0.02 14 1 -0.06 0.15 -0.11 0.00 0.01 0.00 0.01 -0.01 0.01 15 1 0.00 0.00 -0.42 0.00 0.00 0.05 0.00 0.00 0.00 16 1 0.00 0.00 -0.42 0.00 0.00 -0.05 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.54269 392.25499 699.39244 X 0.01725 0.99985 -0.00001 Y 0.99985 -0.01725 -0.00315 Z 0.00315 -0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22121 0.22081 0.12384 Rotational constants (GHZ): 4.60931 4.60094 2.58044 1 imaginary frequencies ignored. Zero-point vibrational energy 355304.3 (Joules/Mol) 84.91975 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.19 528.06 649.98 730.58 979.44 (Kelvin) 1074.43 1117.98 1310.47 1313.76 1351.62 1420.85 1423.73 1509.20 1547.10 1608.33 1644.89 1665.97 1675.26 1688.34 1693.65 1785.18 1810.88 1831.22 1838.75 1843.45 1853.02 1871.43 1903.50 1928.13 1954.63 2570.32 3821.20 3837.18 3849.24 3867.72 3942.03 3943.28 3944.41 3945.42 3963.88 3982.75 Zero-point correction= 0.135328 (Hartree/Particle) Thermal correction to Energy= 0.140417 Thermal correction to Enthalpy= 0.141361 Thermal correction to Gibbs Free Energy= 0.106969 Sum of electronic and zero-point Energies= 0.133548 Sum of electronic and thermal Energies= 0.138636 Sum of electronic and thermal Enthalpies= 0.139580 Sum of electronic and thermal Free Energies= 0.105189 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.113 20.061 72.383 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.335 14.100 7.077 Vibration 1 0.626 1.879 2.431 Vibration 2 0.740 1.540 1.092 Vibration 3 0.810 1.357 0.790 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.627629D-49 -49.202297 -113.292476 Total V=0 0.110724D+14 13.044241 30.035476 Vib (Bot) 0.183031D-61 -61.737475 -142.155790 Vib (Bot) 1 0.118239D+01 0.072761 0.167539 Vib (Bot) 2 0.497049D+00 -0.303601 -0.699067 Vib (Bot) 3 0.379059D+00 -0.421293 -0.970063 Vib (Bot) 4 0.321429D+00 -0.492915 -1.134979 Vib (V=0) 0.322897D+01 0.509063 1.172162 Vib (V=0) 1 0.178376D+01 0.251337 0.578726 Vib (V=0) 2 0.120502D+01 0.080995 0.186499 Vib (V=0) 3 0.112744D+01 0.052095 0.119953 Vib (V=0) 4 0.109440D+01 0.039178 0.090210 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117322D+06 5.069381 11.672680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000056 -0.000002005 -0.000001679 2 6 0.000000272 0.000001257 -0.000001205 3 6 -0.000000667 0.000000518 0.000000499 4 6 -0.000001078 -0.000000107 0.000000951 5 1 -0.000000129 0.000000095 -0.000000276 6 1 -0.000000029 -0.000000055 -0.000000077 7 1 0.000000177 -0.000000013 0.000000006 8 1 0.000000150 0.000000028 0.000000041 9 6 0.000000969 0.000000073 0.000001249 10 1 -0.000000153 0.000000234 0.000000177 11 1 0.000000208 -0.000000024 0.000000116 12 6 0.000000425 0.000000298 0.000000048 13 1 -0.000000225 -0.000000011 0.000000008 14 1 -0.000000016 -0.000000080 -0.000000092 15 1 0.000000074 -0.000000574 0.000000120 16 1 0.000000077 0.000000366 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000589 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001358 RMS 0.000000382 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02803 0.03003 0.03091 0.03261 0.03349 Eigenvalues --- 0.03451 0.03783 0.04396 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09237 Eigenvalues --- 0.10095 0.10405 0.10469 0.14233 0.15535 Eigenvalues --- 0.16531 0.24310 0.24744 0.25317 0.25328 Eigenvalues --- 0.25401 0.25421 0.26114 0.27130 0.27484 Eigenvalues --- 0.27921 0.33260 0.34595 0.35938 0.37471 Eigenvalues --- 0.43495 0.71434 Eigenvalue 1 is -9.39D-05 should be greater than 0.000000 Eigenvector: D42 D43 D39 D41 D36 1 -0.24198 -0.23751 -0.23751 -0.23504 -0.23503 D40 D38 D37 D35 D14 1 -0.23304 -0.23057 -0.23056 -0.22809 0.17010 Angle between quadratic step and forces= 78.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058121 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83516 0.00000 0.00000 0.00000 0.00000 2.83516 R2 2.09020 0.00000 0.00000 0.00001 0.00001 2.09021 R3 2.91012 0.00000 0.00000 0.00002 0.00002 2.91014 R4 2.09932 0.00000 0.00000 0.00001 0.00001 2.09933 R5 2.83517 0.00000 0.00000 0.00000 0.00000 2.83517 R6 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 R7 2.91009 0.00000 0.00000 -0.00002 -0.00002 2.91007 R8 2.09931 0.00000 0.00000 -0.00001 -0.00001 2.09930 R9 2.52772 0.00000 0.00000 0.00000 0.00000 2.52771 R10 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R11 2.04916 0.00000 0.00000 0.00001 0.00001 2.04917 R12 2.08961 0.00000 0.00000 0.00001 0.00001 2.08962 R13 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 R14 2.91150 0.00000 0.00000 0.00000 0.00000 2.91150 R15 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 R16 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 A1 1.93870 0.00000 0.00000 -0.00004 -0.00003 1.93866 A2 1.95143 0.00000 0.00000 0.00017 0.00017 1.95161 A3 1.89629 0.00000 0.00000 -0.00006 -0.00006 1.89622 A4 1.91275 0.00000 0.00000 -0.00003 -0.00003 1.91272 A5 1.85027 0.00000 0.00000 -0.00002 -0.00002 1.85025 A6 1.91146 0.00000 0.00000 -0.00003 -0.00003 1.91143 A7 1.93875 0.00000 0.00000 0.00001 0.00001 1.93876 A8 1.95114 0.00000 0.00000 -0.00012 -0.00012 1.95102 A9 1.89640 0.00000 0.00000 0.00005 0.00005 1.89646 A10 1.91280 0.00000 0.00000 0.00002 0.00002 1.91282 A11 1.85030 0.00000 0.00000 0.00001 0.00001 1.85031 A12 1.91152 0.00000 0.00000 0.00003 0.00003 1.91156 A13 2.09092 0.00000 0.00000 -0.00001 -0.00001 2.09091 A14 2.04010 0.00000 0.00000 0.00001 0.00001 2.04011 A15 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A16 2.09099 0.00000 0.00000 0.00006 0.00006 2.09105 A17 2.04005 0.00000 0.00000 -0.00004 -0.00004 2.04001 A18 2.15214 0.00000 0.00000 -0.00002 -0.00002 2.15211 A19 1.90174 0.00000 0.00000 -0.00004 -0.00004 1.90169 A20 1.89402 0.00000 0.00000 0.00001 0.00001 1.89403 A21 2.00240 0.00000 0.00000 0.00008 0.00008 2.00248 A22 1.84889 0.00000 0.00000 -0.00001 -0.00001 1.84888 A23 1.91364 0.00000 0.00000 -0.00001 -0.00001 1.91362 A24 1.89688 0.00000 0.00000 -0.00003 -0.00003 1.89685 A25 2.00229 0.00000 0.00000 -0.00003 -0.00004 2.00225 A26 1.89399 0.00000 0.00000 -0.00002 -0.00002 1.89397 A27 1.90182 0.00000 0.00000 0.00003 0.00003 1.90186 A28 1.89693 0.00000 0.00000 0.00002 0.00002 1.89694 A29 1.91365 0.00000 0.00000 0.00000 0.00000 1.91364 A30 1.84891 0.00000 0.00000 0.00001 0.00001 1.84892 D1 -2.86799 0.00000 0.00000 0.00024 0.00024 -2.86775 D2 0.27758 0.00000 0.00000 0.00032 0.00032 0.27790 D3 -0.72518 0.00000 0.00000 0.00029 0.00029 -0.72489 D4 2.42038 0.00000 0.00000 0.00037 0.00037 2.42076 D5 1.38646 0.00000 0.00000 0.00032 0.00032 1.38677 D6 -1.75116 0.00000 0.00000 0.00040 0.00040 -1.75076 D7 2.83809 0.00000 0.00000 -0.00108 -0.00108 2.83700 D8 -1.43951 0.00000 0.00000 -0.00112 -0.00112 -1.44063 D9 0.68543 0.00000 0.00000 -0.00109 -0.00109 0.68434 D10 -1.28760 0.00000 0.00000 -0.00103 -0.00103 -1.28863 D11 0.71799 0.00000 0.00000 -0.00107 -0.00107 0.71692 D12 2.84293 0.00000 0.00000 -0.00104 -0.00104 2.84189 D13 0.73527 0.00000 0.00000 -0.00109 -0.00109 0.73418 D14 2.74086 0.00000 0.00000 -0.00113 -0.00112 2.73973 D15 -1.41738 0.00000 0.00000 -0.00110 -0.00110 -1.41848 D16 2.86824 0.00000 0.00000 0.00003 0.00003 2.86827 D17 -0.27716 0.00000 0.00000 0.00010 0.00010 -0.27706 D18 0.72554 0.00000 0.00000 0.00008 0.00008 0.72562 D19 -2.41986 0.00000 0.00000 0.00015 0.00015 -2.41971 D20 -1.38607 0.00000 0.00000 0.00008 0.00008 -1.38599 D21 1.75171 0.00000 0.00000 0.00015 0.00015 1.75187 D22 -0.68741 0.00000 0.00000 -0.00089 -0.00089 -0.68830 D23 1.43749 0.00000 0.00000 -0.00090 -0.00090 1.43659 D24 -2.84006 0.00000 0.00000 -0.00089 -0.00089 -2.84095 D25 -2.84481 0.00000 0.00000 -0.00084 -0.00084 -2.84565 D26 -0.71991 0.00000 0.00000 -0.00085 -0.00085 -0.72076 D27 1.28572 0.00000 0.00000 -0.00083 -0.00083 1.28489 D28 1.41540 0.00000 0.00000 -0.00088 -0.00088 1.41452 D29 -2.74289 0.00000 0.00000 -0.00089 -0.00089 -2.74378 D30 -0.73725 0.00000 0.00000 -0.00087 -0.00087 -0.73813 D31 0.00018 0.00000 0.00000 0.00018 0.00018 0.00036 D32 3.13753 0.00000 0.00000 0.00009 0.00009 3.13762 D33 -3.13734 0.00000 0.00000 0.00010 0.00010 -3.13725 D34 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D35 0.00136 0.00000 0.00000 0.00136 0.00136 0.00272 D36 -2.12194 0.00000 0.00000 0.00139 0.00139 -2.12055 D37 2.14767 0.00000 0.00000 0.00138 0.00138 2.14905 D38 -2.14492 0.00000 0.00000 0.00137 0.00137 -2.14355 D39 2.01497 0.00000 0.00000 0.00140 0.00140 2.01637 D40 0.00139 0.00000 0.00000 0.00138 0.00138 0.00278 D41 2.12474 0.00000 0.00000 0.00140 0.00140 2.12615 D42 0.00145 0.00000 0.00000 0.00144 0.00144 0.00288 D43 -2.01213 0.00000 0.00000 0.00142 0.00142 -2.01071 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.002241 0.001800 NO RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-5.488586D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1061 -DE/DX = 0.0 ! ! R3 R(1,9) 1.54 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1109 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1061 -DE/DX = 0.0 ! ! R7 R(2,12) 1.54 -DE/DX = 0.0 ! ! R8 R(2,16) 1.1109 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3376 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0844 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0844 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1058 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1077 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5407 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1077 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1058 -DE/DX = 0.0 ! ! A1 A(4,1,5) 111.0793 -DE/DX = 0.0 ! ! A2 A(4,1,9) 111.8089 -DE/DX = 0.0 ! ! A3 A(4,1,15) 108.6492 -DE/DX = 0.0 ! ! A4 A(5,1,9) 109.5925 -DE/DX = 0.0 ! ! A5 A(5,1,15) 106.0128 -DE/DX = 0.0 ! ! A6 A(9,1,15) 109.5186 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.0822 -DE/DX = 0.0 ! ! A8 A(3,2,12) 111.792 -DE/DX = 0.0 ! ! A9 A(3,2,16) 108.6558 -DE/DX = 0.0 ! ! A10 A(6,2,12) 109.5955 -DE/DX = 0.0 ! ! A11 A(6,2,16) 106.0146 -DE/DX = 0.0 ! ! A12 A(12,2,16) 109.5223 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.8007 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.8892 -DE/DX = 0.0 ! ! A15 A(4,3,7) 123.3097 -DE/DX = 0.0 ! ! A16 A(1,4,3) 119.8049 -DE/DX = 0.0 ! ! A17 A(1,4,8) 116.8864 -DE/DX = 0.0 ! ! A18 A(3,4,8) 123.3083 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.9616 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.5195 -DE/DX = 0.0 ! ! A21 A(1,9,12) 114.7292 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.9338 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6432 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.6835 -DE/DX = 0.0 ! ! A25 A(2,12,9) 114.7226 -DE/DX = 0.0 ! ! A26 A(2,12,13) 108.5176 -DE/DX = 0.0 ! ! A27 A(2,12,14) 108.9663 -DE/DX = 0.0 ! ! A28 A(9,12,13) 108.6858 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.6439 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.9349 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -164.3235 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 15.9041 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -41.55 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 138.6776 -DE/DX = 0.0 ! ! D5 D(15,1,4,3) 79.4381 -DE/DX = 0.0 ! ! D6 D(15,1,4,8) -100.3343 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) 162.6103 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) -82.4781 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) 39.2723 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) -73.7738 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) 41.1377 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 162.8881 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 42.1281 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 157.0396 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) -81.21 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 164.3382 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) -15.8802 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) 41.5707 -DE/DX = 0.0 ! ! D19 D(12,2,3,7) -138.6477 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -79.4158 -DE/DX = 0.0 ! ! D21 D(16,2,3,7) 100.3658 -DE/DX = 0.0 ! ! D22 D(3,2,12,9) -39.3855 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) 82.3621 -DE/DX = 0.0 ! ! D24 D(3,2,12,14) -162.7235 -DE/DX = 0.0 ! ! D25 D(6,2,12,9) -162.9956 -DE/DX = 0.0 ! ! D26 D(6,2,12,13) -41.2479 -DE/DX = 0.0 ! ! D27 D(6,2,12,14) 73.6665 -DE/DX = 0.0 ! ! D28 D(16,2,12,9) 81.0966 -DE/DX = 0.0 ! ! D29 D(16,2,12,13) -157.1558 -DE/DX = 0.0 ! ! D30 D(16,2,12,14) -42.2414 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) 0.0104 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) 179.7675 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) -179.7566 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) 0.0006 -DE/DX = 0.0 ! ! D35 D(1,9,12,2) 0.0778 -DE/DX = 0.0 ! ! D36 D(1,9,12,13) -121.5782 -DE/DX = 0.0 ! ! D37 D(1,9,12,14) 123.0524 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -122.8948 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 115.4492 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 0.0798 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 121.7388 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) 0.0828 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 17:10:09 2018.