Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7060. 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 31-Jan-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene_ethene_TSopt_postmim_day2.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 -0.14594 1.40745 0.52043 H -0.60795 2.38475 0.4405 H -0.28573 0.94819 1.49657 C 0.88791 -1.21978 0.49843 H 0.43978 -1.00211 1.46081 H 1.14056 -2.26158 0.36545 C 0.93674 1.07792 -0.27622 H 1.29868 1.78145 -1.02447 C 1.44026 -0.2405 -0.29416 H 2.16725 -0.50375 -1.06303 C -1.17386 -1.11027 -0.26124 H -0.82012 -1.57419 -1.17145 H -1.46312 -1.80532 0.5137 C -1.59932 0.20461 -0.24634 H -2.30343 0.54323 0.50727 H -1.64068 0.77274 -1.17079 Add virtual bond connecting atoms C14 and C1 Dist= 3.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0878 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.384 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0364 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0837 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0802 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.3756 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.089 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4114 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0811 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0804 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.3821 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0825 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3745 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 101.5715 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 121.1003 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 89.8158 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 101.5918 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.5635 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 122.326 calculate D2E/DX2 analytically ! ! A9 A(6,4,9) 121.4481 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 120.1133 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 120.5841 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.4363 calculate D2E/DX2 analytically ! ! A13 A(4,9,7) 120.9585 calculate D2E/DX2 analytically ! ! A14 A(4,9,10) 120.1409 calculate D2E/DX2 analytically ! ! A15 A(7,9,10) 118.1851 calculate D2E/DX2 analytically ! ! A16 A(12,11,13) 114.5452 calculate D2E/DX2 analytically ! ! A17 A(12,11,14) 121.201 calculate D2E/DX2 analytically ! ! A18 A(13,11,14) 121.4593 calculate D2E/DX2 analytically ! ! A19 A(1,14,11) 110.2612 calculate D2E/DX2 analytically ! ! A20 A(1,14,15) 90.9899 calculate D2E/DX2 analytically ! ! A21 A(1,14,16) 92.2182 calculate D2E/DX2 analytically ! ! A22 A(11,14,15) 120.2606 calculate D2E/DX2 analytically ! ! A23 A(11,14,16) 120.021 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 113.7733 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) -3.1344 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) -172.3146 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -155.2968 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) 35.5229 calculate D2E/DX2 analytically ! ! D5 D(14,1,7,8) 107.8165 calculate D2E/DX2 analytically ! ! D6 D(14,1,7,9) -61.3638 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 178.4442 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -58.6246 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 55.2132 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -68.0068 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 54.9244 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 168.7622 calculate D2E/DX2 analytically ! ! D13 D(7,1,14,11) 53.7716 calculate D2E/DX2 analytically ! ! D14 D(7,1,14,15) 176.7028 calculate D2E/DX2 analytically ! ! D15 D(7,1,14,16) -69.4594 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,7) -30.942 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 158.9252 calculate D2E/DX2 analytically ! ! D18 D(6,4,9,7) 168.7469 calculate D2E/DX2 analytically ! ! D19 D(6,4,9,10) -1.386 calculate D2E/DX2 analytically ! ! D20 D(1,7,9,4) -1.4204 calculate D2E/DX2 analytically ! ! D21 D(1,7,9,10) 168.9005 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,4) -170.7788 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,10) -0.458 calculate D2E/DX2 analytically ! ! D24 D(12,11,14,1) -101.3224 calculate D2E/DX2 analytically ! ! D25 D(12,11,14,15) 154.9864 calculate D2E/DX2 analytically ! ! D26 D(12,11,14,16) 3.8044 calculate D2E/DX2 analytically ! ! D27 D(13,11,14,1) 98.6435 calculate D2E/DX2 analytically ! ! D28 D(13,11,14,15) -5.0477 calculate D2E/DX2 analytically ! ! D29 D(13,11,14,16) -156.2297 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145942 1.407450 0.520433 2 1 0 -0.607945 2.384749 0.440501 3 1 0 -0.285732 0.948186 1.496565 4 6 0 0.887910 -1.219778 0.498433 5 1 0 0.439778 -1.002106 1.460814 6 1 0 1.140558 -2.261576 0.365449 7 6 0 0.936743 1.077924 -0.276224 8 1 0 1.298684 1.781447 -1.024474 9 6 0 1.440264 -0.240503 -0.294159 10 1 0 2.167251 -0.503746 -1.063034 11 6 0 -1.173863 -1.110268 -0.261237 12 1 0 -0.820117 -1.574189 -1.171451 13 1 0 -1.463123 -1.805321 0.513696 14 6 0 -1.599318 0.204607 -0.246338 15 1 0 -2.303431 0.543227 0.507269 16 1 0 -1.640683 0.772736 -1.170786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083951 0.000000 3 H 1.087795 1.811851 0.000000 4 C 2.823413 3.903018 2.659656 0.000000 5 H 2.652045 3.689112 2.081173 1.083688 0.000000 6 H 3.891125 4.965001 3.690027 1.080212 1.810299 7 C 1.384000 2.146520 2.157327 2.425265 2.755141 8 H 2.147919 2.478984 3.091979 3.390477 3.829170 9 C 2.428036 3.409814 2.756581 1.375600 2.158921 10 H 3.392772 4.278520 3.831028 2.141867 3.098763 11 C 2.829582 3.609410 2.848838 2.200000 2.362413 12 H 3.493874 4.279789 3.710290 2.414845 2.973791 13 H 3.472306 4.277075 3.151838 2.422901 2.272272 14 C 2.036436 2.491503 2.305673 2.961395 2.920349 15 H 2.324180 2.504064 2.283376 3.645946 3.289756 16 H 2.344639 2.502275 2.996904 3.626319 3.795221 6 7 8 9 10 6 H 0.000000 7 C 3.406691 0.000000 8 H 4.278192 1.088955 0.000000 9 C 2.147008 1.411419 2.154457 0.000000 10 H 2.486891 2.152882 2.444995 1.090402 0.000000 11 C 2.659848 3.040241 3.880468 2.755220 3.489096 12 H 2.584339 3.304798 3.971299 2.767252 3.175212 13 H 2.647508 3.833593 4.781051 3.395724 4.166508 14 C 3.736745 2.682383 3.389740 3.072372 3.918648 15 H 4.443883 3.376165 4.105442 3.907911 4.852731 16 H 4.393446 2.745270 3.111074 3.359667 4.017633 11 12 13 14 15 11 C 0.000000 12 H 1.081133 0.000000 13 H 1.080413 1.818406 0.000000 14 C 1.382075 2.151070 2.153140 0.000000 15 H 2.144894 3.082494 2.494361 1.085524 0.000000 16 H 2.142640 2.486239 3.084702 1.085857 1.818730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145942 1.407450 0.520433 2 1 0 -0.607944 2.384749 0.440501 3 1 0 -0.285732 0.948186 1.496565 4 6 0 0.887910 -1.219778 0.498433 5 1 0 0.439778 -1.002106 1.460814 6 1 0 1.140557 -2.261576 0.365449 7 6 0 0.936743 1.077924 -0.276224 8 1 0 1.298684 1.781447 -1.024474 9 6 0 1.440264 -0.240503 -0.294159 10 1 0 2.167251 -0.503747 -1.063034 11 6 0 -1.173863 -1.110268 -0.261237 12 1 0 -0.820117 -1.574189 -1.171451 13 1 0 -1.463124 -1.805321 0.513696 14 6 0 -1.599318 0.204607 -0.246338 15 1 0 -2.303431 0.543228 0.507269 16 1 0 -1.640683 0.772736 -1.170786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4278041 3.8343068 2.4513650 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.275789908890 2.659695155945 0.983475963759 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 H2 Shell 2 S 6 bf 5 - 5 -1.148848588507 4.506522834742 0.832426374505 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 H3 Shell 3 S 6 bf 6 - 6 -0.539954942563 1.791812039471 2.828098113305 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 C4 Shell 4 SP 6 bf 7 - 10 1.677905988508 -2.305046742448 0.941901988836 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 11 - 11 0.831059340239 -1.893706063367 2.760538514328 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 12 - 12 2.155341023022 -4.273759767917 0.690598648780 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 C7 Shell 7 SP 6 bf 13 - 16 1.770188073195 2.036980749403 -0.521987588087 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 H8 Shell 8 S 6 bf 17 - 17 2.454157772722 3.366446376135 -1.935975167019 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 18 - 21 2.721704240802 -0.454485445321 -0.555879826280 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 22 - 22 4.095510448270 -0.951942966099 -2.008843006703 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 C11 Shell 11 SP 6 bf 23 - 26 -2.218280277794 -2.098101856958 -0.493666262534 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 H12 Shell 12 S 6 bf 27 - 27 -1.549797436953 -2.974785661824 -2.213721444852 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 H13 Shell 13 S 6 bf 28 - 28 -2.764902788244 -3.411561537773 0.970744878802 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 C14 Shell 14 SP 6 bf 29 - 32 -3.022273086794 0.386651993562 -0.465511232880 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 H15 Shell 15 S 6 bf 33 - 33 -4.352853662992 1.026551390223 0.958599608946 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 -3.100441339154 1.460260231307 -2.212464776974 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 144.0159676873 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) = 0.113230334613 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0054 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=1.70D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.35D-03 Max=3.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.30D-04 Max=7.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.24D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.49D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.03D-06 Max=1.97D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.05D-07 Max=7.42D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.80D-07 Max=1.85D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.83D-08 Max=2.04D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=2.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.05770 -0.95377 -0.92542 -0.80609 -0.75190 Alpha occ. eigenvalues -- -0.65669 -0.61903 -0.58828 -0.53041 -0.51352 Alpha occ. eigenvalues -- -0.50069 -0.46345 -0.46000 -0.44031 -0.42925 Alpha occ. eigenvalues -- -0.33623 -0.31674 Alpha virt. eigenvalues -- 0.01302 0.03435 0.09886 0.18487 0.19365 Alpha virt. eigenvalues -- 0.20927 0.20977 0.21623 0.21820 0.22485 Alpha virt. eigenvalues -- 0.22895 0.23468 0.23827 0.23993 0.24413 Alpha virt. eigenvalues -- 0.24466 0.24941 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05770 -0.95377 -0.92542 -0.80609 -0.75190 1 1 C 1S 0.36277 -0.00318 0.47315 0.35796 -0.06108 2 1PX 0.07040 -0.12258 0.06790 -0.08907 -0.16842 3 1PY -0.07626 -0.00315 0.03733 0.05692 -0.03357 4 1PZ -0.05950 0.02278 -0.05861 0.12596 0.03441 5 2 H 1S 0.12818 0.02417 0.22624 0.21247 0.00082 6 3 H 1S 0.16680 0.02282 0.17108 0.23337 0.01168 7 4 C 1S 0.33563 -0.17695 -0.45139 0.37783 0.02115 8 1PX 0.00457 -0.09473 -0.03882 -0.02078 0.14192 9 1PY 0.10856 -0.08015 -0.00255 -0.09937 0.07421 10 1PZ -0.05602 0.04820 0.05370 0.11472 -0.06548 11 5 H 1S 0.15615 -0.04060 -0.17327 0.23726 -0.05535 12 6 H 1S 0.11480 -0.05751 -0.21950 0.22024 -0.01350 13 7 C 1S 0.42329 -0.25438 0.32355 -0.28180 -0.16983 14 1PX -0.06288 -0.06583 -0.14113 -0.20780 0.04191 15 1PY -0.09428 0.08573 0.15141 0.12742 -0.12028 16 1PZ 0.05865 0.00034 0.06572 0.17678 -0.02823 17 8 H 1S 0.13994 -0.10075 0.15097 -0.18926 -0.10400 18 9 C 1S 0.41561 -0.35156 -0.24391 -0.25745 0.19436 19 1PX -0.10515 0.01290 0.00383 -0.06370 0.06650 20 1PY 0.03503 -0.03159 0.22803 -0.25424 -0.09542 21 1PZ 0.05916 -0.02388 -0.06153 0.17639 -0.01050 22 10 H 1S 0.13669 -0.14491 -0.11575 -0.17631 0.13264 23 11 C 1S 0.27009 0.47472 -0.21427 -0.15299 -0.40750 24 1PX 0.01981 -0.09113 -0.03388 0.07274 -0.06313 25 1PY 0.07862 0.13331 0.04382 -0.04534 0.27519 26 1PZ 0.01225 -0.00395 -0.00620 0.05813 0.00028 27 12 H 1S 0.11534 0.17749 -0.11924 -0.07317 -0.27192 28 13 H 1S 0.10974 0.19133 -0.11824 -0.03518 -0.29091 29 14 C 1S 0.28709 0.51715 0.02046 -0.10246 0.40932 30 1PX 0.06439 0.00045 0.00942 0.02458 -0.13121 31 1PY -0.03977 -0.13230 0.12441 0.11300 0.24610 32 1PZ 0.01332 -0.00449 0.01647 0.06638 -0.00651 33 15 H 1S 0.11774 0.22138 0.03690 -0.00325 0.28766 34 16 H 1S 0.12344 0.20721 0.04158 -0.04595 0.27144 6 7 8 9 10 O O O O O Eigenvalues -- -0.65669 -0.61903 -0.58828 -0.53041 -0.51352 1 1 C 1S -0.23667 0.06776 -0.01859 -0.00372 0.04344 2 1PX 0.17314 -0.10951 -0.10791 -0.24601 0.04145 3 1PY -0.04634 0.33801 0.05810 -0.03030 -0.08872 4 1PZ -0.26419 -0.14115 0.15801 0.30023 0.18165 5 2 H 1S -0.17768 0.27107 0.05076 0.04536 -0.06656 6 3 H 1S -0.25027 -0.14147 0.09917 0.22840 0.16288 7 4 C 1S 0.24177 0.05222 0.00005 -0.00492 0.01163 8 1PX -0.09828 0.13540 -0.04318 -0.21171 0.02955 9 1PY -0.17918 -0.30921 -0.12802 -0.12093 -0.19559 10 1PZ 0.24150 -0.16720 0.15944 0.31165 0.09755 11 5 H 1S 0.23731 -0.15396 0.10971 0.24382 0.04134 12 6 H 1S 0.19638 0.25456 0.06442 0.02506 0.13549 13 7 C 1S 0.28207 -0.00673 0.03607 -0.02648 -0.00203 14 1PX 0.00352 0.01562 0.21172 0.27648 0.07034 15 1PY 0.18909 0.32311 0.04815 -0.20139 0.07489 16 1PZ -0.12256 -0.22196 -0.13746 -0.16203 -0.01568 17 8 H 1S 0.26596 0.23568 0.15040 0.04135 0.06154 18 9 C 1S -0.27927 0.00902 0.01410 -0.01324 -0.03666 19 1PX -0.12195 0.23009 0.16948 0.07040 0.17746 20 1PY 0.12268 -0.23164 0.11487 0.33279 0.01714 21 1PZ 0.11130 -0.24010 -0.12559 -0.15736 -0.13348 22 10 H 1S -0.25281 0.25204 0.12495 0.05212 0.13475 23 11 C 1S -0.13910 0.02721 -0.00459 -0.02087 0.01483 24 1PX -0.00374 0.02441 -0.17240 0.16721 -0.06187 25 1PY 0.10222 -0.10240 -0.10543 -0.14758 0.54307 26 1PZ 0.02446 -0.13677 0.42572 -0.23123 -0.04356 27 12 H 1S -0.11012 0.12936 -0.24319 0.20592 -0.15120 28 13 H 1S -0.08744 -0.01003 0.27946 -0.07680 -0.25667 29 14 C 1S 0.14532 -0.00623 -0.00131 -0.02079 0.02618 30 1PX -0.06023 -0.02978 -0.20764 0.03869 0.27880 31 1PY 0.07232 0.08319 -0.02461 0.21945 -0.46942 32 1PZ -0.07519 -0.13263 0.42629 -0.21098 -0.01556 33 15 H 1S 0.06628 -0.03012 0.28445 -0.06839 -0.23352 34 16 H 1S 0.13762 0.10756 -0.24135 0.19306 -0.16989 11 12 13 14 15 O O O O O Eigenvalues -- -0.50069 -0.46345 -0.46000 -0.44031 -0.42925 1 1 C 1S -0.04082 -0.03521 0.04019 0.00679 0.01088 2 1PX -0.22646 0.23013 0.26488 -0.03239 0.08783 3 1PY 0.42035 0.02366 0.07052 0.35049 0.08489 4 1PZ -0.05009 0.36046 -0.11416 -0.04288 -0.23894 5 2 H 1S 0.33584 -0.10282 -0.00982 0.27938 0.05278 6 3 H 1S -0.14377 0.19292 -0.10511 -0.16914 -0.18540 7 4 C 1S 0.05635 0.02238 -0.04673 0.00459 -0.01055 8 1PX -0.06544 0.28422 0.04500 0.15693 -0.11880 9 1PY 0.45736 0.11494 0.04631 -0.28354 0.02488 10 1PZ 0.16360 0.01525 0.36352 -0.03809 0.23575 11 5 H 1S 0.20570 -0.05099 0.21515 -0.15007 0.18479 12 6 H 1S -0.32746 -0.02336 -0.09026 0.26240 -0.07224 13 7 C 1S -0.06551 0.06122 -0.04265 0.04398 -0.01973 14 1PX 0.16713 0.28502 -0.08667 0.16391 -0.15073 15 1PY 0.10399 0.27598 0.05388 -0.35735 -0.03316 16 1PZ -0.19293 0.14934 0.32505 0.20664 0.13712 17 8 H 1S 0.15363 0.17393 -0.19849 -0.23959 -0.15556 18 9 C 1S 0.05560 -0.01833 0.06285 0.04896 0.02104 19 1PX -0.06803 0.15007 0.38800 -0.09591 0.13828 20 1PY -0.05770 -0.08355 0.01427 0.37765 0.04025 21 1PZ 0.19206 0.32999 -0.04478 0.17813 -0.14052 22 10 H 1S -0.09225 -0.09953 0.26944 -0.20642 0.17044 23 11 C 1S 0.02929 0.00896 0.00431 0.00952 -0.00053 24 1PX -0.03231 -0.16950 -0.23139 -0.18411 0.14172 25 1PY 0.16333 -0.08402 -0.09129 0.05432 0.05462 26 1PZ 0.02919 -0.30271 0.14250 -0.04267 -0.37005 27 12 H 1S -0.07247 0.17714 -0.13387 -0.03417 0.27288 28 13 H 1S -0.04160 -0.09679 0.18512 -0.01190 -0.27858 29 14 C 1S -0.01377 0.00736 0.00623 -0.00247 0.00024 30 1PX 0.07298 -0.33502 -0.06576 -0.12650 -0.15471 31 1PY -0.15649 -0.07891 0.00000 -0.15785 -0.05689 32 1PZ -0.05508 -0.03109 -0.32868 -0.05002 0.37839 33 15 H 1S -0.10433 0.13908 -0.15538 -0.00640 0.28426 34 16 H 1S -0.02832 -0.01479 0.22050 -0.03170 -0.28373 16 17 18 19 20 O O V V V Eigenvalues -- -0.33623 -0.31674 0.01302 0.03435 0.09886 1 1 C 1S 0.01539 -0.08045 -0.07319 -0.05483 -0.06396 2 1PX -0.26155 0.25593 0.35632 0.13822 0.32600 3 1PY -0.18787 0.22449 0.25538 0.11839 0.23064 4 1PZ -0.21962 0.13492 0.25232 0.10162 0.19882 5 2 H 1S -0.02885 0.02748 0.01399 -0.00396 -0.02145 6 3 H 1S -0.06840 -0.07691 0.04499 -0.06499 0.01634 7 4 C 1S -0.06242 0.00319 -0.07205 -0.01464 0.03694 8 1PX 0.42424 -0.30427 0.45699 0.25540 -0.32098 9 1PY -0.00969 -0.02636 0.02022 0.02854 -0.02349 10 1PZ 0.18080 -0.21199 0.25414 0.15359 -0.16163 11 5 H 1S -0.07035 -0.05925 -0.01879 0.06510 -0.01681 12 6 H 1S 0.04251 -0.01610 0.00541 -0.00316 0.02047 13 7 C 1S 0.00720 0.00539 -0.00832 0.01654 -0.05539 14 1PX 0.09299 0.34943 -0.29624 0.21764 -0.28134 15 1PY 0.01777 0.17572 -0.15992 0.06904 -0.11041 16 1PZ 0.02620 0.39003 -0.29867 0.19091 -0.30741 17 8 H 1S 0.03202 -0.03674 -0.02480 -0.02431 -0.00399 18 9 C 1S 0.00345 0.00280 -0.00051 -0.01750 0.05032 19 1PX 0.37818 0.09085 -0.09241 -0.40226 0.27830 20 1PY 0.10268 0.03841 0.00668 -0.12034 0.10292 21 1PZ 0.39202 0.03690 -0.08418 -0.36025 0.28291 22 10 H 1S -0.04857 0.03253 -0.03444 -0.00472 -0.00565 23 11 C 1S 0.06247 0.03154 0.06286 -0.03385 -0.04510 24 1PX 0.17208 0.51189 0.43100 -0.33765 -0.32398 25 1PY -0.03205 0.11133 0.07480 -0.06894 -0.05516 26 1PZ 0.03478 0.21496 0.17571 -0.13488 -0.13394 27 12 H 1S 0.07305 -0.02660 0.02328 0.04132 0.00632 28 13 H 1S 0.04016 -0.02325 0.02270 0.05060 0.00372 29 14 C 1S 0.03677 0.07994 0.00761 0.09284 0.07304 30 1PX 0.41670 0.17019 -0.03809 0.45361 0.33633 31 1PY 0.19392 0.14912 -0.00668 0.24030 0.17969 32 1PZ 0.19968 0.07174 -0.01120 0.21040 0.16133 33 15 H 1S -0.03549 0.04630 0.07062 -0.02164 0.00608 34 16 H 1S -0.04614 0.06607 0.05648 -0.01131 0.00281 21 22 23 24 25 V V V V V Eigenvalues -- 0.18487 0.19365 0.20927 0.20977 0.21623 1 1 C 1S -0.04870 -0.14927 0.02984 0.01559 0.16092 2 1PX -0.22269 -0.23055 -0.01022 0.02385 0.26484 3 1PY 0.17680 -0.01443 0.01992 -0.03701 -0.35172 4 1PZ 0.05419 0.32830 0.00617 0.01933 0.05904 5 2 H 1S -0.25427 0.07112 -0.04801 0.03439 0.29725 6 3 H 1S 0.06405 -0.22249 -0.01215 -0.04118 -0.28417 7 4 C 1S 0.02992 -0.13672 -0.02718 0.02209 0.12530 8 1PX 0.03051 -0.16672 0.00110 -0.00382 -0.05054 9 1PY 0.23348 -0.17664 -0.01836 0.03786 0.38967 10 1PZ -0.00194 0.29329 -0.00468 0.01459 0.09953 11 5 H 1S -0.08586 -0.19045 0.02510 -0.03423 -0.28475 12 6 H 1S 0.23927 0.02189 0.00440 0.02152 0.29874 13 7 C 1S -0.13153 0.09802 0.01711 -0.02254 -0.28295 14 1PX -0.28138 -0.29429 0.00175 0.00515 0.13193 15 1PY 0.50663 -0.09150 -0.03745 -0.01305 -0.08059 16 1PZ 0.07440 0.29179 -0.00409 -0.00514 -0.08572 17 8 H 1S -0.09372 0.31294 0.01025 0.01807 0.16644 18 9 C 1S 0.15373 0.04488 0.00027 -0.02396 -0.19731 19 1PX -0.16887 -0.22664 0.01812 -0.00232 -0.01806 20 1PY 0.53502 -0.19876 -0.04067 0.01974 0.18156 21 1PZ -0.01897 0.29442 0.00845 -0.00682 -0.05017 22 10 H 1S 0.12711 0.30636 -0.01848 0.01819 0.16483 23 11 C 1S 0.01356 0.00238 0.22038 0.00319 0.02768 24 1PX -0.00737 0.00878 -0.14372 -0.12969 -0.00076 25 1PY 0.02234 -0.00253 0.59688 -0.12044 0.01508 26 1PZ 0.00256 -0.00471 0.05910 0.37233 -0.03839 27 12 H 1S 0.00332 -0.00929 0.17959 0.33542 -0.05019 28 13 H 1S 0.00492 0.00417 0.11870 -0.39990 0.02969 29 14 C 1S -0.00865 0.00377 -0.18693 0.04414 0.00528 30 1PX -0.00878 0.01429 -0.28351 -0.16228 -0.02040 31 1PY 0.02409 0.00329 0.57554 -0.08865 0.04351 32 1PZ 0.00205 -0.00193 0.01093 0.42188 -0.05126 33 15 H 1S -0.01454 0.00430 -0.21440 -0.41916 0.02039 34 16 H 1S -0.00331 -0.00292 -0.14889 0.39518 -0.07183 26 27 28 29 30 V V V V V Eigenvalues -- 0.21820 0.22485 0.22895 0.23468 0.23827 1 1 C 1S 0.19766 -0.20844 -0.40841 -0.02927 0.16285 2 1PX 0.20412 -0.00830 0.09868 0.01947 -0.12954 3 1PY 0.08490 0.09821 -0.16445 0.01202 0.33448 4 1PZ -0.33855 -0.17805 -0.14104 -0.00163 -0.06525 5 2 H 1S -0.17526 0.04560 0.42676 0.03496 -0.40894 6 3 H 1S 0.21955 0.35241 0.30034 0.03541 0.03834 7 4 C 1S -0.22285 0.13239 -0.38320 -0.03394 -0.19427 8 1PX -0.19885 -0.05161 0.01466 -0.00666 -0.03168 9 1PY -0.16268 0.12196 0.09700 0.01512 0.36192 10 1PZ 0.34400 0.11714 -0.14125 -0.01995 -0.05981 11 5 H 1S -0.19010 -0.26979 0.33296 0.02091 0.09633 12 6 H 1S 0.11955 0.03873 0.32692 0.02039 0.42051 13 7 C 1S -0.33534 0.31584 -0.05549 0.06869 0.05376 14 1PX 0.22320 0.13436 -0.09485 0.02865 0.02348 15 1PY 0.05550 -0.01700 0.04628 0.02134 -0.35260 16 1PZ -0.14980 -0.13619 0.10232 -0.06236 0.13727 17 8 H 1S 0.06215 -0.36231 0.09743 -0.10467 0.23068 18 9 C 1S 0.35678 -0.36171 0.08106 -0.07079 -0.22647 19 1PX -0.23405 -0.11252 -0.04138 -0.04784 0.12768 20 1PY -0.13601 -0.08570 -0.01285 -0.01058 -0.17060 21 1PZ 0.19972 0.16610 0.05649 0.07508 -0.06883 22 10 H 1S -0.02780 0.42883 -0.00839 0.11883 -0.00038 23 11 C 1S -0.00669 0.08085 -0.07838 -0.44011 -0.05466 24 1PX 0.01736 -0.04388 -0.01693 0.12885 0.00450 25 1PY -0.00453 0.01848 0.08890 -0.01130 -0.02034 26 1PZ 0.00924 0.02198 0.01390 -0.07896 0.03032 27 12 H 1S 0.00861 -0.02242 0.09811 0.21318 0.04599 28 13 H 1S -0.00394 -0.06772 0.07288 0.38528 0.00234 29 14 C 1S 0.00706 -0.10065 -0.11608 0.49724 0.00940 30 1PX -0.01716 0.03625 0.04416 -0.13179 0.02288 31 1PY -0.01618 0.03177 -0.03085 -0.05629 -0.04975 32 1PZ 0.00348 -0.00711 0.02668 0.04434 -0.02127 33 15 H 1S -0.00689 0.07863 0.07904 -0.42489 0.03430 34 16 H 1S 0.00162 0.04992 0.10657 -0.29090 0.00252 31 32 33 34 V V V V Eigenvalues -- 0.23993 0.24413 0.24466 0.24941 1 1 C 1S 0.05150 0.07072 0.11036 0.27884 2 1PX 0.09908 -0.02789 -0.02588 0.01969 3 1PY 0.08948 -0.00251 -0.03947 -0.08379 4 1PZ -0.19535 0.02694 0.06635 0.15778 5 2 H 1S -0.08826 -0.05644 -0.04737 -0.08846 6 3 H 1S 0.14296 -0.07337 -0.14338 -0.34596 7 4 C 1S 0.14477 0.03432 0.05083 -0.34194 8 1PX 0.19200 -0.02556 -0.03326 0.06715 9 1PY -0.18438 0.01616 -0.02406 -0.07200 10 1PZ -0.24344 0.02907 0.03020 -0.18599 11 5 H 1S 0.17752 -0.06049 -0.06481 0.41806 12 6 H 1S -0.32066 -0.00209 -0.05175 0.12143 13 7 C 1S -0.33135 0.02626 0.02255 0.06504 14 1PX 0.00123 0.02964 0.04501 0.15728 15 1PY -0.16859 0.00219 0.05304 0.12017 16 1PZ 0.10873 -0.02433 -0.05918 -0.25039 17 8 H 1S 0.37137 -0.04267 -0.08746 -0.27742 18 9 C 1S -0.23947 -0.00973 0.01279 -0.05920 19 1PX -0.17636 0.02036 0.00124 -0.20591 20 1PY 0.26454 -0.01714 0.00357 -0.03060 21 1PZ 0.13753 -0.00805 0.01361 0.26729 22 10 H 1S 0.38653 -0.01137 -0.00283 0.28412 23 11 C 1S -0.04152 -0.11460 -0.38646 0.09661 24 1PX -0.00906 0.11628 -0.11998 0.01866 25 1PY 0.03910 0.20804 0.21480 -0.03866 26 1PZ -0.00176 -0.37989 0.28050 -0.00113 27 12 H 1S 0.04136 -0.16949 0.57136 -0.08876 28 13 H 1S 0.04730 0.44326 0.15972 -0.08946 29 14 C 1S -0.04410 -0.26262 -0.21773 -0.03226 30 1PX 0.01012 -0.05929 0.18324 -0.01657 31 1PY -0.02107 -0.15795 -0.16488 0.00242 32 1PZ 0.01578 0.39391 -0.18116 -0.00717 33 15 H 1S 0.03065 -0.05951 0.37658 0.02621 34 16 H 1S 0.04522 0.52702 0.07834 0.02259 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12317 2 1PX -0.03861 0.98764 3 1PY 0.01734 -0.03553 1.07623 4 1PZ 0.03607 -0.01042 -0.05508 1.06642 5 2 H 1S 0.55044 -0.33928 0.74006 -0.08525 0.86668 6 3 H 1S 0.55010 -0.10730 -0.37612 0.71044 -0.00673 7 4 C 1S -0.03345 0.02272 0.03711 0.01443 0.01364 8 1PX 0.05609 -0.19766 -0.15309 -0.13605 -0.01810 9 1PY -0.01284 -0.01152 -0.00405 -0.00232 0.00476 10 1PZ 0.02234 -0.10391 -0.08364 -0.11489 -0.00296 11 5 H 1S 0.00416 0.00647 -0.01433 0.00299 0.00123 12 6 H 1S 0.01302 -0.00740 -0.01240 -0.00142 0.00219 13 7 C 1S 0.29529 0.40546 -0.11501 -0.27057 -0.01314 14 1PX -0.43111 -0.06438 0.33162 0.54372 0.01789 15 1PY 0.08385 0.30015 0.17732 0.01391 0.00455 16 1PZ 0.24284 0.63433 0.10004 0.07218 -0.00031 17 8 H 1S -0.01274 -0.01561 0.00124 0.02010 -0.02003 18 9 C 1S -0.00272 -0.00644 0.01177 -0.00830 0.04876 19 1PX -0.00407 0.00699 0.01488 -0.01206 -0.02351 20 1PY -0.00896 -0.02904 0.01129 -0.00409 0.06243 21 1PZ -0.01558 -0.01870 -0.00563 -0.01238 0.00826 22 10 H 1S 0.03901 0.06568 -0.00347 -0.02008 -0.01263 23 11 C 1S -0.00414 -0.00866 0.00208 -0.01171 0.01054 24 1PX -0.03296 -0.00514 -0.00243 -0.02555 -0.01539 25 1PY -0.01020 0.01674 0.01828 0.00661 0.01225 26 1PZ -0.01515 0.00064 0.00179 -0.01116 -0.00400 27 12 H 1S 0.00927 -0.02490 -0.02237 -0.01648 -0.00240 28 13 H 1S 0.00862 -0.02385 -0.02187 -0.01903 -0.00166 29 14 C 1S 0.02321 -0.10403 -0.09584 -0.07828 -0.00550 30 1PX 0.13809 -0.28733 -0.24688 -0.19860 -0.00091 31 1PY 0.07301 -0.18437 -0.13232 -0.12413 0.00134 32 1PZ 0.05801 -0.15239 -0.11816 -0.09464 0.00014 33 15 H 1S -0.00055 -0.02498 -0.00930 -0.01281 0.00595 34 16 H 1S 0.00616 -0.01091 -0.00693 -0.00994 0.00475 6 7 8 9 10 6 3 H 1S 0.85180 7 4 C 1S 0.00471 1.12431 8 1PX -0.00849 -0.01850 1.01002 9 1PY 0.01504 -0.04045 -0.03369 1.07383 10 1PZ 0.00186 0.03521 -0.03546 0.03764 1.07587 11 5 H 1S 0.04872 0.55372 -0.35278 0.18801 0.70321 12 6 H 1S -0.00011 0.55489 0.20501 -0.77951 -0.12269 13 7 C 1S 0.00197 -0.00286 0.00202 -0.01328 -0.00944 14 1PX 0.03085 -0.00949 0.00159 -0.02468 -0.01531 15 1PY 0.00579 0.00514 0.01957 0.01628 -0.00707 16 1PZ 0.00213 -0.01612 -0.01990 -0.00874 -0.01731 17 8 H 1S 0.07659 0.04064 0.04386 0.04587 -0.02026 18 9 C 1S -0.01598 0.30162 0.21432 0.36180 -0.27040 19 1PX -0.03048 -0.24307 0.40191 -0.17346 0.42196 20 1PY -0.02939 -0.35659 -0.13052 -0.25627 0.35580 21 1PZ -0.03432 0.26022 0.54010 0.34123 0.08283 22 10 H 1S 0.00765 -0.01263 -0.01083 -0.01190 0.02010 23 11 C 1S -0.00845 0.00581 -0.09675 0.00795 -0.05587 24 1PX -0.05968 0.11357 -0.42299 0.00059 -0.22042 25 1PY -0.01260 0.02347 -0.06031 0.01058 -0.02640 26 1PZ -0.02133 0.03887 -0.17410 -0.00431 -0.09431 27 12 H 1S 0.00218 0.00706 -0.01517 -0.00258 -0.01162 28 13 H 1S 0.00611 -0.00044 -0.02172 -0.00729 -0.01227 29 14 C 1S 0.00482 -0.00436 -0.00803 -0.00649 -0.01327 30 1PX 0.01957 -0.02802 0.02445 -0.00512 -0.00911 31 1PY 0.00404 -0.01050 -0.01664 -0.00071 -0.01829 32 1PZ 0.01017 -0.01269 0.00567 -0.00212 -0.00856 33 15 H 1S 0.00249 0.00892 -0.04166 0.00134 -0.02251 34 16 H 1S 0.00358 0.00807 -0.03801 0.00091 -0.02022 11 12 13 14 15 11 5 H 1S 0.84990 12 6 H 1S -0.00573 0.86385 13 7 C 1S -0.01712 0.04911 1.10141 14 1PX -0.04167 0.02928 0.03981 0.99325 15 1PY 0.00320 -0.06105 0.04734 0.02748 1.01675 16 1PZ -0.03374 0.01100 -0.03228 0.00854 -0.02080 17 8 H 1S 0.00751 -0.01281 0.56792 0.26098 0.51511 18 9 C 1S 0.00152 -0.01363 0.28482 0.18751 -0.45052 19 1PX 0.02425 0.01195 -0.15719 0.24073 0.32333 20 1PY 0.01631 0.00751 0.46154 0.34998 -0.52051 21 1PZ -0.00080 -0.00464 0.03872 0.23271 0.05800 22 10 H 1S 0.07867 -0.01983 -0.01976 -0.01389 0.01682 23 11 C 1S 0.00563 -0.00433 -0.00602 0.03300 0.01783 24 1PX 0.02332 -0.00409 -0.01240 0.21439 0.10823 25 1PY 0.00809 -0.00198 -0.00431 0.04547 0.01997 26 1PZ 0.01451 -0.00058 -0.00510 0.08554 0.04452 27 12 H 1S -0.00074 0.00721 0.00168 -0.00223 0.00013 28 13 H 1S 0.00959 0.00712 0.00184 -0.00643 -0.00472 29 14 C 1S -0.00827 0.00782 -0.00180 0.01971 0.01228 30 1PX -0.04218 0.00253 -0.00280 -0.01428 -0.00876 31 1PY -0.02184 -0.01079 -0.00135 0.01736 0.01190 32 1PZ -0.01710 -0.00056 0.00614 0.00076 0.00867 33 15 H 1S 0.00563 -0.00225 0.01009 0.02971 0.02152 34 16 H 1S 0.00286 -0.00222 0.00048 0.02891 0.01570 16 17 18 19 20 16 1PZ 1.05796 17 8 H 1S -0.55636 0.86157 18 9 C 1S 0.02277 -0.01937 1.09980 19 1PX 0.22696 -0.00061 0.05772 1.01999 20 1PY 0.09139 -0.02083 -0.00758 -0.01420 0.97536 21 1PZ 0.31055 -0.01063 -0.03694 -0.01878 0.01828 22 10 H 1S -0.00920 -0.01509 0.56640 0.52956 -0.19520 23 11 C 1S 0.02819 0.00315 -0.00189 0.01937 0.00325 24 1PX 0.19484 0.00365 -0.00163 0.00249 -0.00345 25 1PY 0.03882 0.00127 0.00051 -0.02381 -0.00373 26 1PZ 0.07647 0.00151 0.00531 0.00425 -0.00665 27 12 H 1S -0.00046 0.00304 0.00094 0.02344 0.00471 28 13 H 1S -0.00642 0.00186 0.00624 0.02791 0.00387 29 14 C 1S 0.02569 0.00490 -0.00633 0.04002 0.00843 30 1PX -0.02241 0.02266 -0.01221 0.16702 0.04427 31 1PY 0.01583 0.00905 -0.00440 0.08675 0.02013 32 1PZ 0.00435 0.00869 -0.00566 0.07587 0.01756 33 15 H 1S 0.04018 0.00006 0.00221 -0.00944 -0.00143 34 16 H 1S 0.02421 0.00693 0.00154 -0.00209 -0.00190 21 22 23 24 25 21 1PZ 1.04354 22 10 H 1S -0.57109 0.86356 23 11 C 1S 0.02160 0.00343 1.12077 24 1PX -0.00379 0.02506 0.00624 1.02037 25 1PY -0.02181 0.00697 -0.05964 0.00715 1.02770 26 1PZ 0.00209 0.00848 -0.00729 -0.03789 -0.00565 27 12 H 1S 0.01726 0.00647 0.55703 0.27697 -0.32425 28 13 H 1S 0.02734 0.00020 0.55731 -0.21575 -0.50048 29 14 C 1S 0.03003 0.00368 0.30492 -0.07101 0.49356 30 1PX 0.13481 0.00241 0.21254 0.53068 0.33827 31 1PY 0.07019 0.00092 -0.45390 0.44122 -0.51757 32 1PZ 0.05920 0.00164 0.02052 0.22322 0.04633 33 15 H 1S -0.00769 0.00310 -0.00913 -0.01938 -0.02046 34 16 H 1S -0.00135 0.00308 -0.00682 -0.01582 -0.01644 26 27 28 29 30 26 1PZ 1.11691 27 12 H 1S -0.69068 0.85562 28 13 H 1S 0.60159 -0.01043 0.86278 29 14 C 1S 0.03951 -0.00779 -0.00995 1.11725 30 1PX 0.20626 -0.01692 -0.01809 -0.02759 1.02668 31 1PY 0.08285 0.00857 0.01167 0.05208 -0.01020 32 1PZ 0.19324 0.00436 -0.01712 -0.00507 -0.03565 33 15 H 1S -0.02088 0.07662 -0.02594 0.55170 -0.50754 34 16 H 1S 0.00105 -0.02611 0.07721 0.55139 -0.00256 31 32 33 34 31 1PY 1.01576 32 1PZ -0.02217 1.11474 33 15 H 1S 0.24231 0.58806 0.86206 34 16 H 1S 0.41814 -0.69942 -0.01049 0.85647 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12317 2 1PX 0.00000 0.98764 3 1PY 0.00000 0.00000 1.07623 4 1PZ 0.00000 0.00000 0.00000 1.06642 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86668 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 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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 1PZ 1.04354 22 10 H 1S 0.00000 0.86356 23 11 C 1S 0.00000 0.00000 1.12077 24 1PX 0.00000 0.00000 0.00000 1.02037 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02770 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.11691 27 12 H 1S 0.00000 0.85562 28 13 H 1S 0.00000 0.00000 0.86278 29 14 C 1S 0.00000 0.00000 0.00000 1.11725 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02668 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.01576 32 1PZ 0.00000 1.11474 33 15 H 1S 0.00000 0.00000 0.86206 34 16 H 1S 0.00000 0.00000 0.00000 0.85647 Gross orbital populations: 1 1 1 C 1S 1.12317 2 1PX 0.98764 3 1PY 1.07623 4 1PZ 1.06642 5 2 H 1S 0.86668 6 3 H 1S 0.85180 7 4 C 1S 1.12431 8 1PX 1.01002 9 1PY 1.07383 10 1PZ 1.07587 11 5 H 1S 0.84990 12 6 H 1S 0.86385 13 7 C 1S 1.10141 14 1PX 0.99325 15 1PY 1.01675 16 1PZ 1.05796 17 8 H 1S 0.86157 18 9 C 1S 1.09980 19 1PX 1.01999 20 1PY 0.97536 21 1PZ 1.04354 22 10 H 1S 0.86356 23 11 C 1S 1.12077 24 1PX 1.02037 25 1PY 1.02770 26 1PZ 1.11691 27 12 H 1S 0.85562 28 13 H 1S 0.86278 29 14 C 1S 1.11725 30 1PX 1.02668 31 1PY 1.01576 32 1PZ 1.11474 33 15 H 1S 0.86206 34 16 H 1S 0.85647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.253456 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866683 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.284023 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849895 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863852 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.169373 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861572 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138680 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863557 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855619 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862779 0.000000 0.000000 0.000000 14 C 0.000000 4.274431 0.000000 0.000000 15 H 0.000000 0.000000 0.862061 0.000000 16 H 0.000000 0.000000 0.000000 0.856471 Mulliken charges: 1 1 C -0.253456 2 H 0.133317 3 H 0.148204 4 C -0.284023 5 H 0.150105 6 H 0.136148 7 C -0.169373 8 H 0.138428 9 C -0.138680 10 H 0.136443 11 C -0.285751 12 H 0.144381 13 H 0.137221 14 C -0.274431 15 H 0.137939 16 H 0.143529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028065 4 C 0.002229 7 C -0.030945 9 C -0.002237 11 C -0.004149 14 C 0.007037 APT charges: 1 1 C -0.253456 2 H 0.133317 3 H 0.148204 4 C -0.284023 5 H 0.150105 6 H 0.136148 7 C -0.169373 8 H 0.138428 9 C -0.138680 10 H 0.136443 11 C -0.285751 12 H 0.144381 13 H 0.137221 14 C -0.274431 15 H 0.137939 16 H 0.143529 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028065 4 C 0.002229 7 C -0.030945 9 C -0.002237 11 C -0.004149 14 C 0.007037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5451 Y= -0.0807 Z= 0.1467 Tot= 0.5703 N-N= 1.440159676873D+02 E-N=-2.460802556225D+02 KE=-2.102627077307D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057702 -1.075276 2 O -0.953772 -0.972127 3 O -0.925417 -0.940572 4 O -0.806089 -0.818520 5 O -0.751896 -0.777423 6 O -0.656693 -0.680216 7 O -0.619033 -0.612887 8 O -0.588276 -0.586425 9 O -0.530411 -0.499473 10 O -0.513523 -0.493185 11 O -0.500686 -0.501535 12 O -0.463451 -0.463419 13 O -0.460000 -0.471245 14 O -0.440313 -0.447880 15 O -0.429246 -0.457431 16 O -0.336229 -0.364077 17 O -0.316738 -0.351447 18 V 0.013025 -0.263044 19 V 0.034351 -0.251838 20 V 0.098857 -0.217689 21 V 0.184865 -0.168238 22 V 0.193647 -0.188438 23 V 0.209270 -0.152678 24 V 0.209772 -0.236487 25 V 0.216231 -0.211312 26 V 0.218199 -0.178363 27 V 0.224846 -0.244144 28 V 0.228950 -0.243423 29 V 0.234678 -0.245818 30 V 0.238268 -0.190743 31 V 0.239933 -0.205923 32 V 0.244127 -0.208303 33 V 0.244664 -0.221937 34 V 0.249410 -0.209987 Total kinetic energy from orbitals=-2.102627077307D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 53.571 -1.480 59.839 -6.931 -3.049 24.980 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 0.001816837 0.001478291 0.000956967 2 1 -0.000006232 0.000010139 0.000002776 3 1 0.000010759 0.000024910 0.000009262 4 6 -0.002113236 0.000146084 -0.000755237 5 1 0.000003889 -0.000021983 -0.000021340 6 1 0.000005590 -0.000014345 0.000001637 7 6 0.000004956 -0.000010307 -0.000004487 8 1 -0.000001263 0.000005291 -0.000000138 9 6 -0.000002138 0.000007787 -0.000005687 10 1 0.000006105 -0.000005914 0.000002655 11 6 0.002114994 -0.000093501 0.000790434 12 1 0.000000107 -0.000005228 -0.000000518 13 1 -0.000014818 -0.000008586 -0.000009824 14 6 -0.001814494 -0.001518353 -0.000981803 15 1 -0.000004898 0.000003036 0.000006487 16 1 -0.000006158 0.000002680 0.000008817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114994 RMS 0.000694189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004759459 RMS 0.001314725 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.41148 0.00346 0.01098 0.01130 0.01792 Eigenvalues --- 0.01974 0.02665 0.03129 0.03436 0.03639 Eigenvalues --- 0.03874 0.04076 0.04238 0.05281 0.06017 Eigenvalues --- 0.07595 0.07732 0.08988 0.09177 0.10443 Eigenvalues --- 0.10935 0.11140 0.11283 0.12201 0.14477 Eigenvalues --- 0.21539 0.22837 0.25812 0.25911 0.26238 Eigenvalues --- 0.26660 0.26766 0.27447 0.27609 0.27804 Eigenvalues --- 0.28638 0.28749 0.39116 0.57263 0.64093 Eigenvalues --- 0.74477 0.86819 Eigenvectors required to have negative eigenvalues: R4 R13 R9 R7 A6 1 -0.48966 0.29675 -0.25638 0.24725 -0.24088 A11 A3 D6 D16 A13 1 -0.23681 0.21155 0.20973 -0.19538 -0.17394 RFO step: Lambda0=8.610252002D-05 Lambda=-7.94249876D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03417330 RMS(Int)= 0.00057467 Iteration 2 RMS(Cart)= 0.00077439 RMS(Int)= 0.00034328 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00034328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04837 0.00001 0.00000 -0.00403 -0.00403 2.04434 R2 2.05563 0.00000 0.00000 -0.00431 -0.00431 2.05133 R3 2.61538 -0.00121 0.00000 -0.00796 -0.00796 2.60742 R4 3.84831 0.00083 0.00000 0.13657 0.13657 3.98487 R5 2.04787 -0.00002 0.00000 0.00311 0.00311 2.05098 R6 2.04131 0.00001 0.00000 0.00270 0.00270 2.04401 R7 2.59951 0.00032 0.00000 0.00721 0.00721 2.60672 R8 2.05783 0.00000 0.00000 0.00128 0.00128 2.05911 R9 2.66720 -0.00084 0.00000 -0.00062 -0.00062 2.66657 R10 2.06056 0.00000 0.00000 -0.00135 -0.00135 2.05921 R11 2.04305 0.00000 0.00000 0.00364 0.00364 2.04668 R12 2.04168 0.00000 0.00000 0.00390 0.00390 2.04559 R13 2.61174 0.00074 0.00000 -0.00145 -0.00145 2.61029 R14 2.05134 0.00001 0.00000 -0.00522 -0.00522 2.04612 R15 2.05197 -0.00001 0.00000 -0.00478 -0.00478 2.04719 A1 1.97366 -0.00027 0.00000 0.00577 0.00535 1.97901 A2 2.10093 0.00077 0.00000 0.01050 0.01011 2.11104 A3 1.77276 0.00349 0.00000 0.00648 0.00661 1.77937 A4 2.11360 0.00017 0.00000 0.01180 0.01045 2.12405 A5 1.56758 0.00011 0.00000 -0.03863 -0.03850 1.52908 A6 1.77311 -0.00476 0.00000 -0.02878 -0.02861 1.74450 A7 1.98206 -0.00001 0.00000 -0.00232 -0.00295 1.97911 A8 2.13499 0.00002 0.00000 -0.00852 -0.00910 2.12589 A9 2.11967 -0.00001 0.00000 -0.00713 -0.00771 2.11196 A10 2.09637 0.00210 0.00000 0.00069 0.00069 2.09707 A11 2.10459 -0.00378 0.00000 0.00136 0.00136 2.10595 A12 2.06710 0.00149 0.00000 -0.00140 -0.00141 2.06570 A13 2.11112 -0.00208 0.00000 -0.00484 -0.00486 2.10627 A14 2.09685 0.00084 0.00000 0.00030 0.00028 2.09713 A15 2.06272 0.00106 0.00000 0.00288 0.00286 2.06558 A16 1.99919 -0.00001 0.00000 -0.00446 -0.00529 1.99391 A17 2.11536 0.00000 0.00000 -0.00826 -0.00902 2.10633 A18 2.11986 0.00000 0.00000 -0.00833 -0.00909 2.11077 A19 1.92442 -0.00390 0.00000 -0.00521 -0.00510 1.91933 A20 1.58807 0.00148 0.00000 -0.02509 -0.02498 1.56310 A21 1.60951 0.00147 0.00000 -0.03339 -0.03330 1.57621 A22 2.09894 0.00038 0.00000 0.01163 0.01110 2.11005 A23 2.09476 0.00039 0.00000 0.01053 0.00990 2.10466 A24 1.98572 -0.00018 0.00000 0.00781 0.00676 1.99248 D1 -0.05470 0.00098 0.00000 0.04194 0.04207 -0.01263 D2 -3.00746 0.00201 0.00000 0.03807 0.03820 -2.96926 D3 -2.71044 -0.00055 0.00000 -0.02697 -0.02716 -2.73760 D4 0.61999 0.00048 0.00000 -0.03084 -0.03104 0.58896 D5 1.88175 0.00229 0.00000 0.03432 0.03439 1.91614 D6 -1.07100 0.00332 0.00000 0.03045 0.03052 -1.04048 D7 3.11444 0.00006 0.00000 -0.01993 -0.01988 3.09456 D8 -1.02319 0.00013 0.00000 -0.01984 -0.01997 -1.04316 D9 0.96365 0.00007 0.00000 -0.01448 -0.01436 0.94929 D10 -1.18694 0.00010 0.00000 -0.02204 -0.02234 -1.20928 D11 0.95861 0.00017 0.00000 -0.02195 -0.02242 0.93619 D12 2.94546 0.00011 0.00000 -0.01659 -0.01682 2.92864 D13 0.93849 -0.00029 0.00000 -0.02270 -0.02235 0.91615 D14 3.08405 -0.00022 0.00000 -0.02260 -0.02243 3.06162 D15 -1.21229 -0.00028 0.00000 -0.01724 -0.01682 -1.22912 D16 -0.54004 -0.00055 0.00000 -0.04455 -0.04444 -0.58448 D17 2.77377 0.00056 0.00000 -0.03348 -0.03339 2.74038 D18 2.94519 -0.00056 0.00000 0.02027 0.02018 2.96537 D19 -0.02419 0.00056 0.00000 0.03134 0.03124 0.00705 D20 -0.02479 0.00114 0.00000 0.02167 0.02167 -0.00312 D21 2.94787 0.00004 0.00000 0.01059 0.01058 2.95845 D22 -2.98065 0.00208 0.00000 0.01765 0.01765 -2.96300 D23 -0.00799 0.00097 0.00000 0.00656 0.00656 -0.00143 D24 -1.76841 0.00001 0.00000 -0.02502 -0.02492 -1.79333 D25 2.70502 0.00063 0.00000 0.00437 0.00461 2.70963 D26 0.06640 -0.00063 0.00000 -0.06554 -0.06560 0.00079 D27 1.72165 0.00002 0.00000 0.04860 0.04852 1.77017 D28 -0.08810 0.00064 0.00000 0.07799 0.07805 -0.01005 D29 -2.72672 -0.00062 0.00000 0.00809 0.00784 -2.71888 Item Value Threshold Converged? Maximum Force 0.004759 0.000450 NO RMS Force 0.001315 0.000300 NO Maximum Displacement 0.109416 0.001800 NO RMS Displacement 0.034622 0.001200 NO Predicted change in Energy=-3.751758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116785 1.446715 0.532942 2 1 0 -0.586623 2.416879 0.441486 3 1 0 -0.282054 0.977104 1.497565 4 6 0 0.835198 -1.205830 0.486462 5 1 0 0.419650 -0.979749 1.463269 6 1 0 1.082658 -2.250718 0.356376 7 6 0 0.947132 1.094710 -0.272032 8 1 0 1.320186 1.791695 -1.021931 9 6 0 1.422368 -0.233720 -0.296495 10 1 0 2.143008 -0.511387 -1.065260 11 6 0 -1.140871 -1.134699 -0.261855 12 1 0 -0.806238 -1.590855 -1.185412 13 1 0 -1.445139 -1.842376 0.498654 14 6 0 -1.601518 0.167430 -0.245278 15 1 0 -2.284399 0.505860 0.523820 16 1 0 -1.635539 0.751782 -1.156854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081817 0.000000 3 H 1.085516 1.811358 0.000000 4 C 2.818587 3.891994 2.652505 0.000000 5 H 2.653488 3.686965 2.079144 1.085332 0.000000 6 H 3.891125 4.957843 3.685592 1.081642 1.811120 7 C 1.379787 2.147008 2.157823 2.424939 2.755520 8 H 2.145117 2.483620 3.094930 3.390519 3.829894 9 C 2.425041 3.406808 2.754960 1.379416 2.158420 10 H 3.390440 4.277372 3.829439 2.144868 3.095608 11 C 2.888625 3.662729 2.879729 2.114211 2.331370 12 H 3.557376 4.330930 3.750673 2.374389 2.981906 13 H 3.547368 4.345292 3.209370 2.367546 2.269811 14 C 2.108703 2.561577 2.331107 2.891172 2.884488 15 H 2.363016 2.557580 2.275882 3.558534 3.225132 16 H 2.375912 2.535244 2.988082 3.554896 3.753272 6 7 8 9 10 6 H 0.000000 7 C 3.406634 0.000000 8 H 4.277529 1.089635 0.000000 9 C 2.147074 1.411090 2.153835 0.000000 10 H 2.484082 2.153806 2.446037 1.089688 0.000000 11 C 2.563550 3.054526 3.898499 2.717197 3.437709 12 H 2.525956 3.334792 3.998756 2.756569 3.142888 13 H 2.564516 3.865668 4.813072 3.382696 4.134266 14 C 3.662544 2.712229 3.431877 3.050809 3.892896 15 H 4.354748 3.379781 4.127439 3.867819 4.812682 16 H 4.323595 2.751492 3.136230 3.325994 3.985149 11 12 13 14 15 11 C 0.000000 12 H 1.083058 0.000000 13 H 1.082478 1.818662 0.000000 14 C 1.381308 2.146600 2.148769 0.000000 15 H 2.148575 3.082637 2.493833 1.082762 0.000000 16 H 2.145817 2.485258 3.083280 1.083326 1.818286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372014 1.409311 0.510876 2 1 0 0.252914 2.479098 0.402705 3 1 0 0.059165 1.036846 1.481309 4 6 0 0.384206 -1.409248 0.508295 5 1 0 0.067594 -1.042280 1.479396 6 1 0 0.268814 -2.478713 0.394811 7 6 0 1.257739 0.709979 -0.282998 8 1 0 1.842267 1.230766 -1.040899 9 6 0 1.262403 -0.701101 -0.285485 10 1 0 1.849328 -1.215256 -1.046133 11 6 0 -1.454578 -0.694476 -0.251879 12 1 0 -1.291044 -1.250474 -1.166832 13 1 0 -1.977835 -1.248129 0.517165 14 6 0 -1.454264 0.686822 -0.256815 15 1 0 -1.985316 1.245655 0.503490 16 1 0 -1.291006 1.234763 -1.176980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4034138 3.8730971 2.4594000 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 144.0994607489 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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene_ethene_TSopt_postmim_day2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985659 0.007606 0.001611 0.168573 Ang= 19.43 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) = 0.112864339907 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0054 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 -0.000770540 -0.000135051 0.000114918 2 1 0.000056932 0.000168622 0.000072753 3 1 0.000008372 0.000053532 0.000176928 4 6 -0.000968092 -0.000596735 -0.000005535 5 1 0.000154011 0.000049115 0.000205917 6 1 0.000333452 -0.000122203 0.000138135 7 6 0.000696069 -0.000578519 -0.000538926 8 1 0.000048634 0.000015712 0.000037408 9 6 0.000265312 0.000927423 -0.000385858 10 1 0.000047535 0.000020686 0.000049781 11 6 0.001129101 -0.000812034 0.000264595 12 1 -0.000133687 -0.000097110 -0.000196145 13 1 -0.000309742 -0.000161911 -0.000005884 14 6 -0.000285168 0.001244706 0.000135683 15 1 -0.000176922 -0.000028854 0.000071127 16 1 -0.000095267 0.000052620 -0.000134896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244706 RMS 0.000416087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001237571 RMS 0.000243324 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.41061 0.00334 0.01102 0.01114 0.01785 Eigenvalues --- 0.01974 0.02665 0.03130 0.03432 0.03637 Eigenvalues --- 0.03887 0.04068 0.04236 0.05277 0.06015 Eigenvalues --- 0.07595 0.07729 0.08984 0.09166 0.10443 Eigenvalues --- 0.10935 0.11139 0.11283 0.12202 0.14476 Eigenvalues --- 0.21517 0.22837 0.25811 0.25911 0.26236 Eigenvalues --- 0.26660 0.26766 0.27446 0.27609 0.27804 Eigenvalues --- 0.28637 0.28745 0.39118 0.57256 0.64091 Eigenvalues --- 0.74467 0.86846 Eigenvectors required to have negative eigenvalues: R4 R13 R9 R7 A6 1 -0.48339 0.29653 -0.25652 0.24761 -0.24222 A11 A3 D6 D16 A13 1 -0.23678 0.21275 0.21161 -0.19719 -0.17472 RFO step: Lambda0=3.266190759D-06 Lambda=-1.31779522D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499860 RMS(Int)= 0.00001308 Iteration 2 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04434 0.00012 0.00000 0.00017 0.00017 2.04451 R2 2.05133 0.00013 0.00000 0.00006 0.00006 2.05138 R3 2.60742 0.00081 0.00000 -0.00001 -0.00001 2.60741 R4 3.98487 -0.00026 0.00000 0.01099 0.01099 3.99587 R5 2.05098 0.00014 0.00000 0.00045 0.00045 2.05143 R6 2.04401 0.00018 0.00000 0.00058 0.00058 2.04459 R7 2.60672 0.00087 0.00000 0.00075 0.00075 2.60747 R8 2.05911 0.00000 0.00000 0.00007 0.00007 2.05919 R9 2.66657 -0.00032 0.00000 -0.00004 -0.00004 2.66654 R10 2.05921 -0.00001 0.00000 -0.00004 -0.00004 2.05917 R11 2.04668 0.00017 0.00000 0.00056 0.00056 2.04724 R12 2.04559 0.00019 0.00000 0.00064 0.00064 2.04623 R13 2.61029 0.00124 0.00000 0.00092 0.00092 2.61122 R14 2.04612 0.00015 0.00000 0.00002 0.00002 2.04615 R15 2.04719 0.00014 0.00000 -0.00003 -0.00003 2.04716 A1 1.97901 -0.00003 0.00000 -0.00035 -0.00035 1.97866 A2 2.11104 -0.00002 0.00000 0.00014 0.00014 2.11118 A3 1.77937 0.00013 0.00000 0.00135 0.00135 1.78072 A4 2.12405 0.00000 0.00000 0.00119 0.00119 2.12524 A5 1.52908 0.00006 0.00000 -0.00349 -0.00349 1.52560 A6 1.74450 -0.00007 0.00000 -0.00043 -0.00043 1.74407 A7 1.97911 0.00005 0.00000 -0.00043 -0.00044 1.97867 A8 2.12589 -0.00009 0.00000 -0.00091 -0.00091 2.12498 A9 2.11196 -0.00012 0.00000 -0.00108 -0.00109 2.11087 A10 2.09707 -0.00004 0.00000 -0.00031 -0.00031 2.09676 A11 2.10595 0.00012 0.00000 0.00100 0.00100 2.10695 A12 2.06570 -0.00007 0.00000 -0.00020 -0.00020 2.06550 A13 2.10627 0.00020 0.00000 0.00064 0.00064 2.10690 A14 2.09713 -0.00010 0.00000 -0.00031 -0.00031 2.09682 A15 2.06558 -0.00009 0.00000 -0.00013 -0.00013 2.06546 A16 1.99391 0.00003 0.00000 -0.00063 -0.00064 1.99327 A17 2.10633 -0.00006 0.00000 -0.00080 -0.00081 2.10553 A18 2.11077 -0.00008 0.00000 -0.00085 -0.00086 2.10991 A19 1.91933 -0.00028 0.00000 -0.00167 -0.00167 1.91766 A20 1.56310 0.00022 0.00000 0.00063 0.00063 1.56373 A21 1.57621 0.00012 0.00000 -0.00394 -0.00394 1.57227 A22 2.11005 -0.00001 0.00000 0.00010 0.00010 2.11015 A23 2.10466 0.00001 0.00000 0.00111 0.00110 2.10576 A24 1.99248 -0.00001 0.00000 0.00088 0.00088 1.99335 D1 -0.01263 -0.00004 0.00000 0.00096 0.00096 -0.01167 D2 -2.96926 -0.00011 0.00000 -0.00214 -0.00214 -2.97140 D3 -2.73760 0.00010 0.00000 -0.00180 -0.00180 -2.73940 D4 0.58896 0.00003 0.00000 -0.00490 -0.00490 0.58406 D5 1.91614 0.00007 0.00000 0.00238 0.00238 1.91853 D6 -1.04048 0.00001 0.00000 -0.00072 -0.00072 -1.04120 D7 3.09456 -0.00001 0.00000 -0.00661 -0.00661 3.08795 D8 -1.04316 0.00000 0.00000 -0.00660 -0.00660 -1.04976 D9 0.94929 -0.00001 0.00000 -0.00570 -0.00570 0.94359 D10 -1.20928 -0.00003 0.00000 -0.00764 -0.00764 -1.21692 D11 0.93619 -0.00002 0.00000 -0.00764 -0.00764 0.92855 D12 2.92864 -0.00003 0.00000 -0.00673 -0.00674 2.92191 D13 0.91615 -0.00002 0.00000 -0.00709 -0.00708 0.90906 D14 3.06162 -0.00001 0.00000 -0.00708 -0.00708 3.05453 D15 -1.22912 -0.00002 0.00000 -0.00618 -0.00618 -1.23530 D16 -0.58448 -0.00015 0.00000 0.00011 0.00011 -0.58437 D17 2.74038 -0.00023 0.00000 -0.00118 -0.00118 2.73920 D18 2.96537 0.00033 0.00000 0.00735 0.00735 2.97272 D19 0.00705 0.00025 0.00000 0.00606 0.00606 0.01310 D20 -0.00312 0.00004 0.00000 0.00341 0.00341 0.00030 D21 2.95845 0.00012 0.00000 0.00466 0.00466 2.96311 D22 -2.96300 -0.00003 0.00000 0.00038 0.00038 -2.96262 D23 -0.00143 0.00005 0.00000 0.00163 0.00163 0.00020 D24 -1.79333 -0.00008 0.00000 0.00429 0.00430 -1.78904 D25 2.70963 -0.00015 0.00000 0.00459 0.00459 2.71423 D26 0.00079 -0.00012 0.00000 -0.00128 -0.00129 -0.00049 D27 1.77017 0.00021 0.00000 0.01080 0.01080 1.78097 D28 -0.01005 0.00014 0.00000 0.01110 0.01110 0.00105 D29 -2.71888 0.00017 0.00000 0.00522 0.00522 -2.71367 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.014470 0.001800 NO RMS Displacement 0.005005 0.001200 NO Predicted change in Energy=-4.963281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114651 1.449352 0.531868 2 1 0 -0.582704 2.420397 0.439555 3 1 0 -0.282241 0.980537 1.496511 4 6 0 0.834702 -1.206430 0.487749 5 1 0 0.418062 -0.978456 1.463916 6 1 0 1.088477 -2.250736 0.362686 7 6 0 0.947563 1.093862 -0.273814 8 1 0 1.321536 1.789483 -1.024577 9 6 0 1.422614 -0.234659 -0.295773 10 1 0 2.145058 -0.513098 -1.062533 11 6 0 -1.140880 -1.135079 -0.264796 12 1 0 -0.806099 -1.586547 -1.190947 13 1 0 -1.447302 -1.847384 0.490996 14 6 0 -1.605711 0.166010 -0.243357 15 1 0 -2.285352 0.501041 0.530103 16 1 0 -1.642038 0.754545 -1.152130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081908 0.000000 3 H 1.085545 1.811251 0.000000 4 C 2.820708 3.894257 2.654804 0.000000 5 H 2.654571 3.688232 2.080659 1.085570 0.000000 6 H 3.894456 4.961677 3.688570 1.081951 1.811314 7 C 1.379781 2.147163 2.158544 2.425708 2.755827 8 H 2.144958 2.483519 3.095542 3.391111 3.830190 9 C 2.425709 3.407540 2.755996 1.379814 2.158440 10 H 3.391108 4.278125 3.830331 2.145022 3.095484 11 C 2.892594 3.667299 2.883625 2.115263 2.333082 12 H 3.558493 4.331748 3.753235 2.377970 2.986074 13 H 3.556135 4.354783 3.219560 2.370312 2.276223 14 C 2.114521 2.568107 2.332846 2.893739 2.884483 15 H 2.368806 2.567321 2.275152 3.556964 3.220150 16 H 2.377291 2.535885 2.985869 3.559335 3.753797 6 7 8 9 10 6 H 0.000000 7 C 3.407540 0.000000 8 H 4.278106 1.089674 0.000000 9 C 2.147040 1.411072 2.153723 0.000000 10 H 2.483344 2.153693 2.445713 1.089668 0.000000 11 C 2.570692 3.054481 3.897925 2.717207 3.438115 12 H 2.538571 3.331825 3.994006 2.756102 3.142946 13 H 2.570862 3.869270 4.815624 3.384717 4.135073 14 C 3.669687 2.716809 3.437258 3.055165 3.898783 15 H 4.356952 3.383706 4.133613 3.869411 4.815964 16 H 4.333831 2.755469 3.141677 3.332260 3.994627 11 12 13 14 15 11 C 0.000000 12 H 1.083355 0.000000 13 H 1.082818 1.818822 0.000000 14 C 1.381796 2.146803 2.148982 0.000000 15 H 2.149086 3.083541 2.493784 1.082773 0.000000 16 H 2.146905 2.486164 3.083475 1.083310 1.818798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373674 1.411578 0.509910 2 1 0 0.255192 2.481452 0.401020 3 1 0 0.059820 1.040178 1.480459 4 6 0 0.385753 -1.409104 0.509494 5 1 0 0.068757 -1.040462 1.480101 6 1 0 0.277765 -2.480174 0.401026 7 6 0 1.257109 0.710661 -0.285109 8 1 0 1.841050 1.230618 -1.044086 9 6 0 1.263291 -0.700397 -0.285205 10 1 0 1.851925 -1.215071 -1.044149 11 6 0 -1.453734 -0.696541 -0.253972 12 1 0 -1.288259 -1.247935 -1.171710 13 1 0 -1.979518 -1.254615 0.510619 14 6 0 -1.459402 0.685243 -0.253943 15 1 0 -1.988848 1.239152 0.511087 16 1 0 -1.298036 1.238210 -1.171412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988349 3.8657980 2.4554045 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 144.0433742173 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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene_ethene_TSopt_postmim_day2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000303 -0.000537 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) = 0.112860456357 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0054 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 -0.000014419 -0.000015930 -0.000032459 2 1 0.000019608 0.000022204 0.000011354 3 1 0.000006334 -0.000002877 0.000006636 4 6 0.000067759 0.000076143 0.000010595 5 1 -0.000029833 -0.000020437 -0.000020324 6 1 -0.000085822 0.000011167 -0.000025679 7 6 -0.000001270 0.000047173 0.000017011 8 1 -0.000001918 -0.000005714 -0.000006884 9 6 -0.000032934 -0.000060523 0.000022806 10 1 -0.000005309 -0.000002538 -0.000007327 11 6 -0.000075006 -0.000011611 -0.000039290 12 1 0.000036628 0.000000038 0.000033928 13 1 0.000066428 0.000008810 0.000007326 14 6 0.000079465 -0.000042373 0.000031847 15 1 -0.000027110 -0.000006517 -0.000002700 16 1 -0.000002601 0.000002987 -0.000006839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085822 RMS 0.000033928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241882 RMS 0.000072011 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.40892 0.00179 0.01094 0.01103 0.01793 Eigenvalues --- 0.01974 0.02665 0.03121 0.03433 0.03638 Eigenvalues --- 0.03905 0.04101 0.04239 0.05276 0.06014 Eigenvalues --- 0.07596 0.07732 0.08982 0.09158 0.10449 Eigenvalues --- 0.10944 0.11140 0.11284 0.12254 0.14476 Eigenvalues --- 0.21511 0.22844 0.25811 0.25911 0.26235 Eigenvalues --- 0.26660 0.26766 0.27446 0.27609 0.27803 Eigenvalues --- 0.28640 0.28736 0.39151 0.57249 0.64091 Eigenvalues --- 0.74467 0.87011 Eigenvectors required to have negative eigenvalues: R4 R13 R9 R7 A6 1 -0.47719 0.29705 -0.25691 0.24837 -0.24251 A11 A3 D6 D16 A13 1 -0.23601 0.21341 0.21156 -0.19814 -0.17446 RFO step: Lambda0=2.030170651D-07 Lambda=-8.89097835D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134336 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00001 0.00000 0.00000 0.00000 2.04451 R2 2.05138 0.00001 0.00000 -0.00003 -0.00003 2.05136 R3 2.60741 -0.00007 0.00000 -0.00012 -0.00012 2.60728 R4 3.99587 -0.00003 0.00000 0.00186 0.00186 3.99773 R5 2.05143 -0.00001 0.00000 0.00001 0.00001 2.05144 R6 2.04459 -0.00003 0.00000 -0.00004 -0.00004 2.04455 R7 2.60747 -0.00005 0.00000 -0.00004 -0.00004 2.60743 R8 2.05919 0.00000 0.00000 0.00002 0.00002 2.05920 R9 2.66654 -0.00003 0.00000 0.00007 0.00007 2.66661 R10 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05917 R11 2.04724 -0.00002 0.00000 -0.00001 -0.00001 2.04724 R12 2.04623 -0.00002 0.00000 -0.00001 -0.00001 2.04622 R13 2.61122 0.00001 0.00000 -0.00011 -0.00011 2.61111 R14 2.04615 0.00001 0.00000 0.00002 0.00002 2.04616 R15 2.04716 0.00001 0.00000 -0.00002 -0.00002 2.04714 A1 1.97866 -0.00001 0.00000 0.00002 0.00002 1.97868 A2 2.11118 0.00003 0.00000 -0.00008 -0.00008 2.11110 A3 1.78072 0.00020 0.00000 0.00074 0.00074 1.78146 A4 2.12524 -0.00001 0.00000 0.00017 0.00017 2.12541 A5 1.52560 0.00001 0.00000 -0.00081 -0.00081 1.52478 A6 1.74407 -0.00024 0.00000 -0.00020 -0.00020 1.74388 A7 1.97867 -0.00003 0.00000 -0.00014 -0.00014 1.97853 A8 2.12498 0.00003 0.00000 0.00020 0.00020 2.12518 A9 2.11087 0.00004 0.00000 0.00028 0.00028 2.11114 A10 2.09676 0.00013 0.00000 0.00006 0.00006 2.09682 A11 2.10695 -0.00024 0.00000 0.00001 0.00001 2.10696 A12 2.06550 0.00010 0.00000 -0.00012 -0.00012 2.06537 A13 2.10690 -0.00015 0.00000 -0.00012 -0.00012 2.10678 A14 2.09682 0.00007 0.00000 0.00004 0.00004 2.09687 A15 2.06546 0.00007 0.00000 0.00002 0.00002 2.06547 A16 1.99327 -0.00003 0.00000 -0.00015 -0.00015 1.99312 A17 2.10553 0.00002 0.00000 0.00017 0.00017 2.10569 A18 2.10991 0.00003 0.00000 0.00022 0.00022 2.11013 A19 1.91766 -0.00015 0.00000 0.00040 0.00040 1.91805 A20 1.56373 0.00007 0.00000 0.00016 0.00016 1.56389 A21 1.57227 0.00006 0.00000 -0.00089 -0.00089 1.57138 A22 2.11015 0.00001 0.00000 -0.00007 -0.00007 2.11008 A23 2.10576 0.00001 0.00000 0.00020 0.00020 2.10596 A24 1.99335 0.00000 0.00000 -0.00002 -0.00002 1.99334 D1 -0.01167 0.00002 0.00000 -0.00002 -0.00002 -0.01169 D2 -2.97140 0.00009 0.00000 0.00030 0.00030 -2.97110 D3 -2.73940 -0.00003 0.00000 -0.00034 -0.00034 -2.73974 D4 0.58406 0.00003 0.00000 -0.00002 -0.00002 0.58403 D5 1.91853 0.00011 0.00000 0.00072 0.00072 1.91925 D6 -1.04120 0.00017 0.00000 0.00104 0.00104 -1.04016 D7 3.08795 0.00000 0.00000 -0.00174 -0.00174 3.08621 D8 -1.04976 0.00001 0.00000 -0.00166 -0.00166 -1.05142 D9 0.94359 0.00000 0.00000 -0.00167 -0.00167 0.94193 D10 -1.21692 0.00000 0.00000 -0.00186 -0.00186 -1.21878 D11 0.92855 0.00001 0.00000 -0.00177 -0.00177 0.92678 D12 2.92191 0.00000 0.00000 -0.00179 -0.00179 2.92012 D13 0.90906 -0.00002 0.00000 -0.00185 -0.00185 0.90721 D14 3.05453 -0.00001 0.00000 -0.00176 -0.00176 3.05277 D15 -1.23530 -0.00001 0.00000 -0.00177 -0.00177 -1.23707 D16 -0.58437 0.00000 0.00000 -0.00021 -0.00021 -0.58458 D17 2.73920 0.00007 0.00000 0.00019 0.00019 2.73939 D18 2.97272 -0.00011 0.00000 -0.00114 -0.00114 2.97158 D19 0.01310 -0.00004 0.00000 -0.00074 -0.00074 0.01236 D20 0.00030 0.00004 0.00000 0.00013 0.00013 0.00043 D21 2.96311 -0.00003 0.00000 -0.00026 -0.00026 2.96286 D22 -2.96262 0.00010 0.00000 0.00043 0.00043 -2.96219 D23 0.00020 0.00003 0.00000 0.00003 0.00003 0.00023 D24 -1.78904 0.00003 0.00000 0.00162 0.00162 -1.78741 D25 2.71423 0.00004 0.00000 0.00118 0.00118 2.71541 D26 -0.00049 0.00001 0.00000 0.00087 0.00087 0.00038 D27 1.78097 -0.00003 0.00000 0.00103 0.00103 1.78200 D28 0.00105 -0.00002 0.00000 0.00058 0.00058 0.00163 D29 -2.71367 -0.00006 0.00000 0.00027 0.00027 -2.71339 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.004830 0.001800 NO RMS Displacement 0.001343 0.001200 NO Predicted change in Energy=-3.430431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114194 1.450234 0.531638 2 1 0 -0.581901 2.421407 0.438871 3 1 0 -0.282248 0.981756 1.496347 4 6 0 0.833678 -1.205934 0.487997 5 1 0 0.417049 -0.977784 1.464135 6 1 0 1.085921 -2.250560 0.362705 7 6 0 0.947871 1.094123 -0.273853 8 1 0 1.322103 1.789286 -1.024924 9 6 0 1.422313 -0.234662 -0.295559 10 1 0 2.144505 -0.513642 -1.062355 11 6 0 -1.140119 -1.135562 -0.265403 12 1 0 -0.804771 -1.586003 -1.191844 13 1 0 -1.445822 -1.848859 0.489740 14 6 0 -1.605646 0.165198 -0.242710 15 1 0 -2.284860 0.499258 0.531557 16 1 0 -1.642846 0.754584 -1.150885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081910 0.000000 3 H 1.085531 1.811254 0.000000 4 C 2.820567 3.894082 2.654816 0.000000 5 H 2.654627 3.688301 2.080829 1.085577 0.000000 6 H 3.894188 4.961321 3.688482 1.081928 1.811214 7 C 1.379715 2.147058 2.158571 2.425637 2.755934 8 H 2.144946 2.483445 3.095619 3.390993 3.830302 9 C 2.425693 3.407486 2.756108 1.379791 2.158544 10 H 3.391069 4.278023 3.830444 2.145024 3.095591 11 C 2.893810 3.668737 2.884915 2.113868 2.332588 12 H 3.558936 4.332232 3.754036 2.377149 2.986135 13 H 3.557949 4.357076 3.221729 2.368433 2.275633 14 C 2.115505 2.569647 2.332909 2.892099 2.882885 15 H 2.369840 2.569692 2.274659 3.554554 3.217401 16 H 2.377308 2.535986 2.985075 3.558475 3.752679 6 7 8 9 10 6 H 0.000000 7 C 3.407516 0.000000 8 H 4.278044 1.089684 0.000000 9 C 2.147165 1.411111 2.153690 0.000000 10 H 2.483602 2.153735 2.445654 1.089664 0.000000 11 C 2.567683 3.054712 3.897967 2.716356 3.436666 12 H 2.536331 3.331297 3.992998 2.754878 3.140853 13 H 2.566559 3.869623 4.815778 3.383567 4.133068 14 C 3.667008 2.717411 3.438203 3.054704 3.898240 15 H 4.353410 3.384243 4.134850 3.868577 4.815163 16 H 4.332207 2.756137 3.142833 3.332475 3.995031 11 12 13 14 15 11 C 0.000000 12 H 1.083351 0.000000 13 H 1.082815 1.818726 0.000000 14 C 1.381740 2.146849 2.149058 0.000000 15 H 2.149003 3.083681 2.493870 1.082782 0.000000 16 H 2.146967 2.486442 3.083567 1.083302 1.818787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386325 1.409134 0.509282 2 1 0 0.277320 2.479940 0.399641 3 1 0 0.068950 1.041154 1.479974 4 6 0 0.372897 -1.411401 0.510109 5 1 0 0.059065 -1.039652 1.480567 6 1 0 0.254261 -2.481327 0.401692 7 6 0 1.263460 0.699983 -0.285296 8 1 0 1.851931 1.214227 -1.044681 9 6 0 1.256983 -0.711113 -0.284756 10 1 0 1.840839 -1.231403 -1.043556 11 6 0 -1.459079 -0.684972 -0.254487 12 1 0 -1.297366 -1.237234 -1.172367 13 1 0 -1.989293 -1.239535 0.509595 14 6 0 -1.453764 0.696757 -0.253577 15 1 0 -1.978451 1.254310 0.512096 16 1 0 -1.288184 1.249191 -1.170607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991359 3.8663501 2.4556700 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 144.0476630696 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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene_ethene_TSopt_postmim_day2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000171 0.000036 0.004232 Ang= 0.49 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) = 0.112860269813 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0054 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 -0.000014469 -0.000010462 -0.000003980 2 1 -0.000002849 0.000000029 0.000007461 3 1 0.000007049 -0.000001863 -0.000000006 4 6 0.000000654 -0.000017356 0.000006780 5 1 0.000007144 0.000005414 0.000002712 6 1 0.000022519 -0.000002785 0.000002828 7 6 0.000009441 -0.000002774 -0.000007479 8 1 0.000001033 0.000000831 0.000001650 9 6 0.000002457 0.000010337 -0.000002393 10 1 0.000000886 0.000000290 0.000001634 11 6 -0.000001691 -0.000003979 -0.000001736 12 1 -0.000011793 0.000000411 -0.000007787 13 1 -0.000008830 0.000001847 0.000005297 14 6 -0.000009214 0.000020782 0.000005814 15 1 -0.000008850 0.000003047 -0.000008251 16 1 0.000006515 -0.000003770 -0.000002545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022519 RMS 0.000007623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097201 RMS 0.000026533 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.41116 0.00133 0.01091 0.01106 0.01786 Eigenvalues --- 0.01974 0.02664 0.03096 0.03432 0.03637 Eigenvalues --- 0.03927 0.04106 0.04244 0.05276 0.06016 Eigenvalues --- 0.07625 0.07738 0.08982 0.09158 0.10482 Eigenvalues --- 0.10969 0.11148 0.11287 0.12469 0.14477 Eigenvalues --- 0.22018 0.22858 0.25811 0.25911 0.26239 Eigenvalues --- 0.26660 0.26767 0.27446 0.27610 0.27804 Eigenvalues --- 0.28675 0.28771 0.39226 0.57292 0.64091 Eigenvalues --- 0.74467 0.87674 Eigenvectors required to have negative eigenvalues: R4 R13 R9 R7 A6 1 -0.49107 0.29608 -0.25579 0.24662 -0.23998 A11 A3 D6 D16 A13 1 -0.23619 0.20891 0.20382 -0.19287 -0.17349 RFO step: Lambda0=3.348878155D-08 Lambda=-2.80661597D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180170 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R2 2.05136 0.00000 0.00000 0.00007 0.00007 2.05142 R3 2.60728 0.00003 0.00000 0.00007 0.00007 2.60735 R4 3.99773 0.00002 0.00000 -0.00165 -0.00165 3.99608 R5 2.05144 0.00000 0.00000 -0.00002 -0.00002 2.05142 R6 2.04455 0.00001 0.00000 -0.00004 -0.00004 2.04451 R7 2.60743 0.00000 0.00000 -0.00008 -0.00008 2.60735 R8 2.05920 0.00000 0.00000 -0.00004 -0.00004 2.05916 R9 2.66661 0.00002 0.00000 0.00005 0.00005 2.66667 R10 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R11 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04719 R12 2.04622 0.00000 0.00000 -0.00005 -0.00005 2.04617 R13 2.61111 -0.00001 0.00000 -0.00001 -0.00001 2.61110 R14 2.04616 0.00000 0.00000 0.00001 0.00001 2.04618 R15 2.04714 0.00000 0.00000 0.00006 0.00006 2.04721 A1 1.97868 0.00000 0.00000 -0.00006 -0.00006 1.97862 A2 2.11110 -0.00002 0.00000 0.00016 0.00016 2.11126 A3 1.78146 -0.00007 0.00000 -0.00017 -0.00017 1.78128 A4 2.12541 0.00000 0.00000 -0.00029 -0.00029 2.12511 A5 1.52478 0.00000 0.00000 0.00084 0.00084 1.52562 A6 1.74388 0.00010 0.00000 -0.00016 -0.00016 1.74372 A7 1.97853 0.00001 0.00000 0.00006 0.00006 1.97858 A8 2.12518 0.00000 0.00000 0.00005 0.00005 2.12523 A9 2.11114 -0.00001 0.00000 0.00009 0.00009 2.11124 A10 2.09682 -0.00005 0.00000 0.00009 0.00009 2.09692 A11 2.10696 0.00008 0.00000 -0.00022 -0.00022 2.10674 A12 2.06537 -0.00003 0.00000 0.00011 0.00011 2.06549 A13 2.10678 0.00006 0.00000 0.00001 0.00001 2.10679 A14 2.09687 -0.00003 0.00000 0.00003 0.00003 2.09690 A15 2.06547 -0.00003 0.00000 -0.00001 -0.00001 2.06546 A16 1.99312 0.00001 0.00000 0.00012 0.00012 1.99323 A17 2.10569 -0.00001 0.00000 0.00010 0.00010 2.10580 A18 2.11013 -0.00001 0.00000 0.00008 0.00008 2.11021 A19 1.91805 0.00005 0.00000 -0.00023 -0.00023 1.91782 A20 1.56389 -0.00002 0.00000 -0.00024 -0.00024 1.56365 A21 1.57138 -0.00002 0.00000 0.00117 0.00117 1.57256 A22 2.11008 -0.00001 0.00000 0.00018 0.00018 2.11027 A23 2.10596 0.00000 0.00000 -0.00034 -0.00034 2.10562 A24 1.99334 0.00000 0.00000 -0.00012 -0.00012 1.99322 D1 -0.01169 -0.00002 0.00000 -0.00066 -0.00066 -0.01235 D2 -2.97110 -0.00004 0.00000 -0.00057 -0.00057 -2.97167 D3 -2.73974 0.00002 0.00000 -0.00008 -0.00008 -2.73982 D4 0.58403 -0.00001 0.00000 0.00001 0.00001 0.58404 D5 1.91925 -0.00004 0.00000 -0.00092 -0.00092 1.91833 D6 -1.04016 -0.00006 0.00000 -0.00083 -0.00083 -1.04099 D7 3.08621 0.00000 0.00000 0.00320 0.00320 3.08941 D8 -1.05142 0.00000 0.00000 0.00325 0.00325 -1.04817 D9 0.94193 0.00000 0.00000 0.00312 0.00312 0.94505 D10 -1.21878 0.00000 0.00000 0.00331 0.00331 -1.21548 D11 0.92678 0.00000 0.00000 0.00335 0.00335 0.93013 D12 2.92012 0.00000 0.00000 0.00323 0.00323 2.92334 D13 0.90721 0.00001 0.00000 0.00315 0.00315 0.91037 D14 3.05277 0.00001 0.00000 0.00319 0.00319 3.05597 D15 -1.23707 0.00001 0.00000 0.00307 0.00307 -1.23400 D16 -0.58458 0.00001 0.00000 0.00054 0.00054 -0.58405 D17 2.73939 -0.00002 0.00000 0.00035 0.00035 2.73974 D18 2.97158 0.00003 0.00000 -0.00006 -0.00006 2.97151 D19 0.01236 0.00000 0.00000 -0.00025 -0.00025 0.01211 D20 0.00043 -0.00002 0.00000 -0.00066 -0.00066 -0.00023 D21 2.96286 0.00001 0.00000 -0.00047 -0.00047 2.96238 D22 -2.96219 -0.00004 0.00000 -0.00057 -0.00057 -2.96277 D23 0.00023 -0.00001 0.00000 -0.00039 -0.00039 -0.00015 D24 -1.78741 -0.00001 0.00000 -0.00213 -0.00213 -1.78955 D25 2.71541 -0.00002 0.00000 -0.00175 -0.00175 2.71365 D26 0.00038 0.00000 0.00000 -0.00098 -0.00098 -0.00060 D27 1.78200 0.00000 0.00000 -0.00298 -0.00298 1.77902 D28 0.00163 -0.00001 0.00000 -0.00260 -0.00260 -0.00097 D29 -2.71339 0.00001 0.00000 -0.00182 -0.00182 -2.71522 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005330 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-1.235875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114631 1.449354 0.532289 2 1 0 -0.582539 2.420542 0.440732 3 1 0 -0.282135 0.979936 1.496677 4 6 0 0.834530 -1.206101 0.487543 5 1 0 0.418045 -0.978370 1.463825 6 1 0 1.086876 -2.250623 0.361755 7 6 0 0.947537 1.094253 -0.273574 8 1 0 1.321407 1.789990 -1.024265 9 6 0 1.422341 -0.234419 -0.296050 10 1 0 2.144230 -0.512880 -1.063321 11 6 0 -1.140807 -1.135344 -0.264346 12 1 0 -0.805670 -1.587673 -1.189917 13 1 0 -1.446582 -1.846970 0.492302 14 6 0 -1.605223 0.165842 -0.243864 15 1 0 -2.285561 0.501497 0.528737 16 1 0 -1.640784 0.753805 -1.153068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081909 0.000000 3 H 1.085567 1.811245 0.000000 4 C 2.820345 3.893946 2.654063 0.000000 5 H 2.654307 3.687884 2.079974 1.085564 0.000000 6 H 3.893909 4.961145 3.687648 1.081909 1.811221 7 C 1.379751 2.147186 2.158460 2.425633 2.755846 8 H 2.145017 2.483711 3.095591 3.391043 3.830205 9 C 2.425597 3.407522 2.755679 1.379748 2.158526 10 H 3.390986 4.278132 3.830058 2.145006 3.095621 11 C 2.892806 3.667849 2.883215 2.114782 2.332645 12 H 3.559081 4.332965 3.752931 2.376915 2.985142 13 H 3.555480 4.354410 3.218090 2.369432 2.274896 14 C 2.114635 2.568701 2.332980 2.893023 2.884274 15 H 2.368835 2.567248 2.275857 3.557043 3.220850 16 H 2.377679 2.537339 2.986337 3.558091 3.753310 6 7 8 9 10 6 H 0.000000 7 C 3.407529 0.000000 8 H 4.278155 1.089663 0.000000 9 C 2.147166 1.411139 2.153768 0.000000 10 H 2.483665 2.153753 2.445766 1.089665 0.000000 11 C 2.568739 3.054892 3.898404 2.717057 3.437629 12 H 2.535531 3.332588 3.995060 2.755780 3.142152 13 H 2.568733 3.869000 4.815518 3.384159 4.134452 14 C 3.667898 2.716507 3.436866 3.054354 3.897509 15 H 4.356073 3.383486 4.133067 3.869157 4.815253 16 H 4.331444 2.754780 3.140835 3.330735 3.992352 11 12 13 14 15 11 C 0.000000 12 H 1.083328 0.000000 13 H 1.082786 1.818753 0.000000 14 C 1.381733 2.146886 2.149074 0.000000 15 H 2.149113 3.083582 2.494095 1.082790 0.000000 16 H 2.146785 2.486221 3.083665 1.083336 1.818753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380045 1.409902 0.510106 2 1 0 0.266605 2.480381 0.401796 3 1 0 0.064357 1.039482 1.480459 4 6 0 0.379261 -1.410444 0.509507 5 1 0 0.063973 -1.040492 1.480165 6 1 0 0.265001 -2.480763 0.400477 7 6 0 1.260404 0.705238 -0.284960 8 1 0 1.846665 1.222564 -1.043930 9 6 0 1.259904 -0.705901 -0.285346 10 1 0 1.845692 -1.223202 -1.044703 11 6 0 -1.456921 -0.690298 -0.253467 12 1 0 -1.293874 -1.243505 -1.170516 13 1 0 -1.984417 -1.245425 0.512045 14 6 0 -1.455899 0.691434 -0.254614 15 1 0 -1.983297 1.248668 0.509439 16 1 0 -1.291469 1.242714 -1.172585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992475 3.8664029 2.4558813 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 144.0490970879 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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene_ethene_TSopt_postmim_day2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000107 -0.000014 -0.001990 Ang= -0.23 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) = 0.112860234604 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0054 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 0.000001109 0.000005234 -0.000001085 2 1 0.000005757 0.000006581 -0.000003793 3 1 -0.000006354 0.000004891 0.000003509 4 6 0.000004074 -0.000006643 0.000008014 5 1 0.000008333 0.000002620 0.000003214 6 1 0.000012251 -0.000001968 -0.000000874 7 6 0.000013283 -0.000011977 -0.000006358 8 1 0.000002174 0.000000352 0.000001704 9 6 0.000002634 0.000008895 0.000001579 10 1 0.000001771 0.000000410 0.000002422 11 6 0.000003229 -0.000007606 -0.000010486 12 1 -0.000005697 0.000001439 -0.000005246 13 1 -0.000012246 -0.000000652 -0.000000879 14 6 -0.000023452 -0.000001969 0.000001249 15 1 -0.000002849 -0.000006211 0.000005514 16 1 -0.000004017 0.000006604 0.000001515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023452 RMS 0.000006639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081200 RMS 0.000021601 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.40957 0.00302 0.00953 0.01099 0.01739 Eigenvalues --- 0.01974 0.02662 0.03052 0.03431 0.03636 Eigenvalues --- 0.03930 0.04071 0.04244 0.05276 0.06015 Eigenvalues --- 0.07629 0.07735 0.08981 0.09147 0.10486 Eigenvalues --- 0.10978 0.11149 0.11289 0.12565 0.14478 Eigenvalues --- 0.22042 0.22870 0.25811 0.25911 0.26241 Eigenvalues --- 0.26660 0.26767 0.27446 0.27610 0.27803 Eigenvalues --- 0.28680 0.28749 0.39249 0.57299 0.64090 Eigenvalues --- 0.74469 0.87993 Eigenvectors required to have negative eigenvalues: R4 R13 R9 R7 A6 1 -0.47912 0.29643 -0.25608 0.24777 -0.24154 A11 A3 D6 D16 A13 1 -0.23497 0.20876 0.20392 -0.19594 -0.17307 RFO step: Lambda0=2.509844824D-08 Lambda=-1.45295545D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088885 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00000 0.00000 0.00003 0.00003 2.04455 R2 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05142 R3 2.60735 0.00003 0.00000 0.00005 0.00005 2.60740 R4 3.99608 0.00004 0.00000 -0.00006 -0.00006 3.99602 R5 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05140 R6 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 R7 2.60735 0.00000 0.00000 0.00002 0.00002 2.60737 R8 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.66667 0.00001 0.00000 -0.00007 -0.00007 2.66660 R10 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R11 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R12 2.04617 0.00000 0.00000 0.00002 0.00002 2.04618 R13 2.61110 0.00000 0.00000 0.00005 0.00005 2.61115 R14 2.04618 0.00000 0.00000 0.00002 0.00002 2.04620 R15 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A1 1.97862 0.00000 0.00000 -0.00002 -0.00002 1.97860 A2 2.11126 -0.00001 0.00000 -0.00017 -0.00017 2.11110 A3 1.78128 -0.00005 0.00000 0.00005 0.00005 1.78133 A4 2.12511 0.00000 0.00000 0.00009 0.00009 2.12520 A5 1.52562 -0.00001 0.00000 -0.00019 -0.00019 1.52543 A6 1.74372 0.00008 0.00000 0.00038 0.00038 1.74410 A7 1.97858 0.00001 0.00000 0.00006 0.00006 1.97864 A8 2.12523 0.00000 0.00000 -0.00001 -0.00001 2.12522 A9 2.11124 -0.00001 0.00000 -0.00011 -0.00011 2.11113 A10 2.09692 -0.00003 0.00000 -0.00007 -0.00007 2.09685 A11 2.10674 0.00006 0.00000 0.00011 0.00011 2.10685 A12 2.06549 -0.00002 0.00000 -0.00003 -0.00003 2.06545 A13 2.10679 0.00004 0.00000 0.00007 0.00007 2.10686 A14 2.09690 -0.00002 0.00000 -0.00005 -0.00005 2.09685 A15 2.06546 -0.00002 0.00000 -0.00001 -0.00001 2.06544 A16 1.99323 0.00001 0.00000 0.00004 0.00004 1.99328 A17 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A18 2.11021 -0.00001 0.00000 -0.00007 -0.00007 2.11014 A19 1.91782 0.00005 0.00000 0.00009 0.00009 1.91791 A20 1.56365 -0.00002 0.00000 0.00044 0.00044 1.56409 A21 1.57256 -0.00002 0.00000 -0.00043 -0.00043 1.57212 A22 2.11027 0.00000 0.00000 -0.00016 -0.00016 2.11010 A23 2.10562 0.00000 0.00000 0.00011 0.00011 2.10573 A24 1.99322 0.00000 0.00000 0.00001 0.00001 1.99323 D1 -0.01235 -0.00002 0.00000 0.00009 0.00009 -0.01225 D2 -2.97167 -0.00004 0.00000 0.00002 0.00002 -2.97165 D3 -2.73982 0.00001 0.00000 0.00039 0.00039 -2.73943 D4 0.58404 -0.00001 0.00000 0.00032 0.00032 0.58436 D5 1.91833 -0.00003 0.00000 0.00035 0.00035 1.91868 D6 -1.04099 -0.00005 0.00000 0.00028 0.00028 -1.04071 D7 3.08941 -0.00001 0.00000 -0.00164 -0.00164 3.08777 D8 -1.04817 -0.00001 0.00000 -0.00162 -0.00162 -1.04979 D9 0.94505 0.00000 0.00000 -0.00160 -0.00160 0.94344 D10 -1.21548 -0.00001 0.00000 -0.00170 -0.00170 -1.21718 D11 0.93013 -0.00001 0.00000 -0.00167 -0.00167 0.92845 D12 2.92334 -0.00001 0.00000 -0.00166 -0.00166 2.92168 D13 0.91037 0.00000 0.00000 -0.00163 -0.00163 0.90874 D14 3.05597 0.00000 0.00000 -0.00160 -0.00160 3.05437 D15 -1.23400 0.00000 0.00000 -0.00159 -0.00159 -1.23559 D16 -0.58405 0.00000 0.00000 -0.00015 -0.00015 -0.58419 D17 2.73974 -0.00002 0.00000 -0.00018 -0.00018 2.73956 D18 2.97151 0.00002 0.00000 0.00002 0.00002 2.97154 D19 0.01211 0.00000 0.00000 -0.00001 -0.00001 0.01211 D20 -0.00023 -0.00002 0.00000 0.00019 0.00019 -0.00004 D21 2.96238 0.00000 0.00000 0.00022 0.00022 2.96260 D22 -2.96277 -0.00003 0.00000 0.00012 0.00012 -2.96264 D23 -0.00015 -0.00001 0.00000 0.00015 0.00015 0.00000 D24 -1.78955 0.00000 0.00000 0.00121 0.00121 -1.78834 D25 2.71365 -0.00002 0.00000 0.00067 0.00067 2.71433 D26 -0.00060 0.00000 0.00000 0.00078 0.00078 0.00018 D27 1.77902 0.00001 0.00000 0.00138 0.00138 1.78040 D28 -0.00097 0.00000 0.00000 0.00085 0.00085 -0.00012 D29 -2.71522 0.00001 0.00000 0.00095 0.00095 -2.71426 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002622 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-6.009840D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114620 1.449542 0.531794 2 1 0 -0.582337 2.420786 0.439642 3 1 0 -0.282250 0.980757 1.496464 4 6 0 0.834458 -1.206166 0.487846 5 1 0 0.417770 -0.978282 1.463995 6 1 0 1.086987 -2.250681 0.362270 7 6 0 0.947686 1.094045 -0.273755 8 1 0 1.321748 1.789548 -1.024575 9 6 0 1.422483 -0.234601 -0.295752 10 1 0 2.144654 -0.513228 -1.062706 11 6 0 -1.140688 -1.135272 -0.264885 12 1 0 -0.805432 -1.586626 -1.190888 13 1 0 -1.446388 -1.847673 0.491075 14 6 0 -1.605533 0.165771 -0.243227 15 1 0 -2.285482 0.500523 0.530125 16 1 0 -1.642022 0.754394 -1.151967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081927 0.000000 3 H 1.085562 1.811245 0.000000 4 C 2.820543 3.894151 2.654615 0.000000 5 H 2.654574 3.688249 2.080605 1.085554 0.000000 6 H 3.894130 4.961374 3.688279 1.081921 1.811256 7 C 1.379776 2.147125 2.158530 2.425660 2.755926 8 H 2.145005 2.483532 3.095576 3.391043 3.830280 9 C 2.425665 3.407519 2.755947 1.379760 2.158523 10 H 3.391050 4.278080 3.830301 2.144992 3.095582 11 C 2.892884 3.667924 2.883895 2.114907 2.332909 12 H 3.558534 4.332176 3.753270 2.377422 2.985750 13 H 3.556246 4.355338 3.219634 2.369345 2.275411 14 C 2.114603 2.568723 2.332768 2.893136 2.883959 15 H 2.369236 2.568326 2.275384 3.556487 3.219712 16 H 2.377233 2.536338 2.985700 3.558895 3.753420 6 7 8 9 10 6 H 0.000000 7 C 3.407511 0.000000 8 H 4.278073 1.089669 0.000000 9 C 2.147122 1.411104 2.153720 0.000000 10 H 2.483538 2.153719 2.445692 1.089672 0.000000 11 C 2.569046 3.054708 3.898114 2.716984 3.437576 12 H 2.536635 3.331749 3.993883 2.755511 3.141914 13 H 2.568461 3.869142 4.815511 3.384009 4.134074 14 C 3.668179 2.716901 3.437460 3.054822 3.898268 15 H 4.355553 3.384060 4.134100 3.869299 4.815694 16 H 4.332538 2.755577 3.141926 3.332027 3.994214 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082794 1.818782 0.000000 14 C 1.381761 2.146885 2.149066 0.000000 15 H 2.149051 3.083605 2.493918 1.082803 0.000000 16 H 2.146879 2.486317 3.083604 1.083336 1.818769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378335 1.410540 0.509707 2 1 0 0.263743 2.480863 0.400875 3 1 0 0.063200 1.040298 1.480303 4 6 0 0.380953 -1.410002 0.509715 5 1 0 0.065048 -1.040306 1.480258 6 1 0 0.268223 -2.480510 0.400822 7 6 0 1.259591 0.706630 -0.285077 8 1 0 1.845308 1.224463 -1.044131 9 6 0 1.260877 -0.704474 -0.285083 10 1 0 1.847537 -1.221228 -1.044148 11 6 0 -1.455902 -0.692075 -0.254074 12 1 0 -1.291707 -1.244139 -1.171604 13 1 0 -1.982894 -1.248686 0.510719 14 6 0 -1.457079 0.689686 -0.253949 15 1 0 -1.985126 1.245232 0.510902 16 1 0 -1.293988 1.242177 -1.171430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991120 3.8661245 2.4556046 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 144.0464250879 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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene_ethene_TSopt_postmim_day2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000004 -0.000621 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) = 0.112860181629 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0054 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 0.000008855 0.000003795 0.000001929 2 1 -0.000000346 -0.000001341 -0.000000391 3 1 0.000000071 -0.000001481 -0.000002080 4 6 0.000001568 0.000004515 -0.000003819 5 1 -0.000001807 -0.000000764 -0.000001546 6 1 -0.000002095 0.000001132 0.000000738 7 6 -0.000007067 0.000004419 0.000003310 8 1 -0.000000585 -0.000000003 -0.000000347 9 6 -0.000001093 -0.000006744 0.000002684 10 1 -0.000000489 -0.000000105 -0.000000595 11 6 -0.000001146 0.000007512 0.000002740 12 1 0.000000573 0.000000073 0.000001722 13 1 0.000001117 0.000000319 -0.000001345 14 6 -0.000000948 -0.000010875 -0.000003821 15 1 0.000001868 0.000000434 -0.000000048 16 1 0.000001522 -0.000000887 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010875 RMS 0.000003238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013051 RMS 0.000003828 Search for a saddle point. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.41426 0.00279 0.00973 0.01097 0.01678 Eigenvalues --- 0.01974 0.02661 0.02996 0.03428 0.03634 Eigenvalues --- 0.03905 0.04015 0.04241 0.05274 0.06016 Eigenvalues --- 0.07649 0.07729 0.08977 0.09119 0.10496 Eigenvalues --- 0.10987 0.11154 0.11291 0.12706 0.14478 Eigenvalues --- 0.22447 0.22897 0.25812 0.25911 0.26247 Eigenvalues --- 0.26660 0.26769 0.27446 0.27610 0.27803 Eigenvalues --- 0.28690 0.28792 0.39292 0.57343 0.64089 Eigenvalues --- 0.74470 0.88480 Eigenvectors required to have negative eigenvalues: R4 R13 R9 R7 A6 1 -0.48023 0.29549 -0.25481 0.24661 -0.24118 A11 A3 D6 D16 A13 1 -0.23456 0.20362 0.19810 -0.19310 -0.17262 RFO step: Lambda0=1.947946249D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04453 R2 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R3 2.60740 -0.00001 0.00000 -0.00003 -0.00003 2.60737 R4 3.99602 0.00000 0.00000 0.00031 0.00031 3.99633 R5 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.60737 -0.00001 0.00000 0.00001 0.00001 2.60738 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.66660 0.00000 0.00000 0.00001 0.00001 2.66661 R10 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R11 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.61115 -0.00001 0.00000 -0.00001 -0.00001 2.61114 R14 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04719 A1 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A2 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A3 1.78133 0.00001 0.00000 0.00001 0.00001 1.78134 A4 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A5 1.52543 0.00000 0.00000 -0.00008 -0.00008 1.52535 A6 1.74410 -0.00001 0.00000 -0.00010 -0.00010 1.74399 A7 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97861 A8 2.12522 0.00000 0.00000 -0.00002 -0.00002 2.12520 A9 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A10 2.09685 0.00001 0.00000 0.00001 0.00001 2.09686 A11 2.10685 -0.00001 0.00000 -0.00001 -0.00001 2.10684 A12 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A13 2.10686 -0.00001 0.00000 -0.00003 -0.00003 2.10683 A14 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A15 2.06544 0.00000 0.00000 0.00001 0.00001 2.06546 A16 1.99328 0.00000 0.00000 -0.00004 -0.00004 1.99324 A17 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10573 A18 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A19 1.91791 -0.00001 0.00000 -0.00001 -0.00001 1.91790 A20 1.56409 0.00000 0.00000 -0.00010 -0.00010 1.56399 A21 1.57212 0.00000 0.00000 -0.00006 -0.00006 1.57206 A22 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A23 2.10573 0.00000 0.00000 0.00001 0.00001 2.10575 A24 1.99323 0.00000 0.00000 0.00003 0.00003 1.99325 D1 -0.01225 0.00000 0.00000 0.00009 0.00009 -0.01216 D2 -2.97165 0.00001 0.00000 0.00007 0.00007 -2.97157 D3 -2.73943 0.00000 0.00000 -0.00012 -0.00012 -2.73955 D4 0.58436 0.00000 0.00000 -0.00013 -0.00013 0.58422 D5 1.91868 0.00001 0.00000 0.00005 0.00005 1.91873 D6 -1.04071 0.00001 0.00000 0.00003 0.00003 -1.04068 D7 3.08777 0.00000 0.00000 0.00005 0.00005 3.08781 D8 -1.04979 0.00000 0.00000 0.00003 0.00003 -1.04975 D9 0.94344 0.00000 0.00000 0.00006 0.00006 0.94350 D10 -1.21718 0.00000 0.00000 0.00005 0.00005 -1.21712 D11 0.92845 0.00000 0.00000 0.00004 0.00004 0.92849 D12 2.92168 0.00000 0.00000 0.00007 0.00007 2.92175 D13 0.90874 0.00000 0.00000 0.00005 0.00005 0.90878 D14 3.05437 0.00000 0.00000 0.00003 0.00003 3.05440 D15 -1.23559 0.00000 0.00000 0.00006 0.00006 -1.23553 D16 -0.58419 0.00000 0.00000 -0.00007 -0.00007 -0.58426 D17 2.73956 0.00000 0.00000 -0.00003 -0.00003 2.73953 D18 2.97154 0.00000 0.00000 0.00008 0.00008 2.97162 D19 0.01211 0.00000 0.00000 0.00011 0.00011 0.01222 D20 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D21 2.96260 0.00000 0.00000 0.00003 0.00003 2.96263 D22 -2.96264 0.00001 0.00000 0.00005 0.00005 -2.96259 D23 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D24 -1.78834 0.00000 0.00000 -0.00011 -0.00011 -1.78845 D25 2.71433 0.00000 0.00000 0.00001 0.00001 2.71433 D26 0.00018 0.00000 0.00000 -0.00019 -0.00019 -0.00001 D27 1.78040 0.00000 0.00000 0.00009 0.00009 1.78050 D28 -0.00012 0.00000 0.00000 0.00021 0.00021 0.00009 D29 -2.71426 0.00000 0.00000 0.00002 0.00002 -2.71425 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.372001D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(4,9) 1.3798 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3653 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9571 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0625 -DE/DX = 0.0 ! ! A4 A(3,1,7) 121.7649 -DE/DX = 0.0 ! ! A5 A(3,1,14) 87.401 -DE/DX = 0.0 ! ! A6 A(7,1,14) 99.9295 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.3676 -DE/DX = 0.0 ! ! A8 A(5,4,9) 121.7663 -DE/DX = 0.0 ! ! A9 A(6,4,9) 120.9586 -DE/DX = 0.0 ! ! A10 A(1,7,8) 120.1406 -DE/DX = 0.0 ! ! A11 A(1,7,9) 120.7136 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.3416 -DE/DX = 0.0 ! ! A13 A(4,9,7) 120.7143 -DE/DX = 0.0 ! ! A14 A(4,9,10) 120.1405 -DE/DX = 0.0 ! ! A15 A(7,9,10) 118.3413 -DE/DX = 0.0 ! ! A16 A(12,11,13) 114.2062 -DE/DX = 0.0 ! ! A17 A(12,11,14) 120.6509 -DE/DX = 0.0 ! ! A18 A(13,11,14) 120.9021 -DE/DX = 0.0 ! ! A19 A(1,14,11) 109.8882 -DE/DX = 0.0 ! ! A20 A(1,14,15) 89.6155 -DE/DX = 0.0 ! ! A21 A(1,14,16) 90.0759 -DE/DX = 0.0 ! ! A22 A(11,14,15) 120.9 -DE/DX = 0.0 ! ! A23 A(11,14,16) 120.6496 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.2036 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -0.7021 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) -170.2628 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -156.958 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 33.4812 -DE/DX = 0.0 ! ! D5 D(14,1,7,8) 109.9324 -DE/DX = 0.0 ! ! D6 D(14,1,7,9) -59.6284 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 176.916 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -60.1483 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 54.0553 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -69.7392 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 53.1965 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 167.4001 -DE/DX = 0.0 ! ! D13 D(7,1,14,11) 52.0668 -DE/DX = 0.0 ! ! D14 D(7,1,14,15) 175.0025 -DE/DX = 0.0 ! ! D15 D(7,1,14,16) -70.7939 -DE/DX = 0.0 ! ! D16 D(5,4,9,7) -33.4717 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 156.9655 -DE/DX = 0.0 ! ! D18 D(6,4,9,7) 170.2564 -DE/DX = 0.0 ! ! D19 D(6,4,9,10) 0.6937 -DE/DX = 0.0 ! ! D20 D(1,7,9,4) -0.0022 -DE/DX = 0.0 ! ! D21 D(1,7,9,10) 169.7445 -DE/DX = 0.0 ! ! D22 D(8,7,9,4) -169.7469 -DE/DX = 0.0 ! ! D23 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D24 D(12,11,14,1) -102.4641 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) 155.5194 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 0.0105 -DE/DX = 0.0 ! ! D27 D(13,11,14,1) 102.0096 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -0.0069 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) -155.5158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114620 1.449542 0.531794 2 1 0 -0.582337 2.420786 0.439642 3 1 0 -0.282250 0.980757 1.496464 4 6 0 0.834458 -1.206166 0.487846 5 1 0 0.417770 -0.978282 1.463995 6 1 0 1.086987 -2.250681 0.362270 7 6 0 0.947686 1.094045 -0.273755 8 1 0 1.321748 1.789548 -1.024575 9 6 0 1.422483 -0.234601 -0.295752 10 1 0 2.144654 -0.513228 -1.062706 11 6 0 -1.140688 -1.135272 -0.264885 12 1 0 -0.805432 -1.586626 -1.190888 13 1 0 -1.446388 -1.847673 0.491075 14 6 0 -1.605533 0.165771 -0.243227 15 1 0 -2.285482 0.500523 0.530125 16 1 0 -1.642022 0.754394 -1.151967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081927 0.000000 3 H 1.085562 1.811245 0.000000 4 C 2.820543 3.894151 2.654615 0.000000 5 H 2.654574 3.688249 2.080605 1.085554 0.000000 6 H 3.894130 4.961374 3.688279 1.081921 1.811256 7 C 1.379776 2.147125 2.158530 2.425660 2.755926 8 H 2.145005 2.483532 3.095576 3.391043 3.830280 9 C 2.425665 3.407519 2.755947 1.379760 2.158523 10 H 3.391050 4.278080 3.830301 2.144992 3.095582 11 C 2.892884 3.667924 2.883895 2.114907 2.332909 12 H 3.558534 4.332176 3.753270 2.377422 2.985750 13 H 3.556246 4.355338 3.219634 2.369345 2.275411 14 C 2.114603 2.568723 2.332768 2.893136 2.883959 15 H 2.369236 2.568326 2.275384 3.556487 3.219712 16 H 2.377233 2.536338 2.985700 3.558895 3.753420 6 7 8 9 10 6 H 0.000000 7 C 3.407511 0.000000 8 H 4.278073 1.089669 0.000000 9 C 2.147122 1.411104 2.153720 0.000000 10 H 2.483538 2.153719 2.445692 1.089672 0.000000 11 C 2.569046 3.054708 3.898114 2.716984 3.437576 12 H 2.536635 3.331749 3.993883 2.755511 3.141914 13 H 2.568461 3.869142 4.815511 3.384009 4.134074 14 C 3.668179 2.716901 3.437460 3.054822 3.898268 15 H 4.355553 3.384060 4.134100 3.869299 4.815694 16 H 4.332538 2.755577 3.141926 3.332027 3.994214 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082794 1.818782 0.000000 14 C 1.381761 2.146885 2.149066 0.000000 15 H 2.149051 3.083605 2.493918 1.082803 0.000000 16 H 2.146879 2.486317 3.083604 1.083336 1.818769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378335 1.410540 0.509707 2 1 0 0.263743 2.480863 0.400875 3 1 0 0.063200 1.040298 1.480303 4 6 0 0.380953 -1.410002 0.509715 5 1 0 0.065048 -1.040306 1.480258 6 1 0 0.268223 -2.480510 0.400822 7 6 0 1.259591 0.706630 -0.285077 8 1 0 1.845308 1.224463 -1.044131 9 6 0 1.260877 -0.704474 -0.285083 10 1 0 1.847537 -1.221228 -1.044148 11 6 0 -1.455902 -0.692075 -0.254074 12 1 0 -1.291707 -1.244139 -1.171604 13 1 0 -1.982894 -1.248686 0.510719 14 6 0 -1.457079 0.689686 -0.253949 15 1 0 -1.985126 1.245232 0.510902 16 1 0 -1.293988 1.242177 -1.171430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991120 3.8661245 2.4556046 ********************************************************************** 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 -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34938 -0.08913 0.47061 0.36866 -0.04138 2 1PX 0.04156 -0.11786 0.05606 -0.05856 -0.16480 3 1PY -0.09842 0.03971 0.01117 0.08490 0.02293 4 1PZ -0.05785 0.03544 -0.05757 0.12103 0.05066 5 2 H 1S 0.12146 -0.01621 0.22681 0.21651 0.00733 6 3 H 1S 0.16154 -0.00768 0.17525 0.23629 0.03392 7 4 C 1S 0.34934 -0.08949 -0.47055 0.36871 0.04128 8 1PX 0.04139 -0.11779 -0.05600 -0.05838 0.16475 9 1PY 0.09850 -0.03992 0.01107 -0.08500 0.02322 10 1PZ -0.05785 0.03550 0.05756 0.12101 -0.05071 11 5 H 1S 0.16152 -0.00781 -0.17524 0.23629 -0.03401 12 6 H 1S 0.12144 -0.01637 -0.22679 0.21653 -0.00737 13 7 C 1S 0.42079 -0.30391 0.28793 -0.26964 -0.18315 14 1PX -0.08912 -0.01594 -0.08329 -0.15007 -0.01588 15 1PY -0.06859 0.06949 0.20456 0.20380 -0.12117 16 1PZ 0.05900 -0.01159 0.06470 0.17738 -0.00875 17 8 H 1S 0.13873 -0.12358 0.13523 -0.18307 -0.11907 18 9 C 1S 0.42078 -0.30411 -0.28776 -0.26959 0.18322 19 1PX -0.08924 -0.01575 0.08293 -0.14971 0.01617 20 1PY 0.06844 -0.06938 0.20475 -0.20411 -0.12110 21 1PZ 0.05899 -0.01164 -0.06470 0.17739 0.00867 22 10 H 1S 0.13872 -0.12367 -0.13515 -0.18304 0.11914 23 11 C 1S 0.27701 0.50614 -0.11954 -0.12806 -0.40900 24 1PX 0.04587 -0.04498 -0.03286 0.05744 0.03669 25 1PY 0.06290 0.14401 0.08507 -0.08306 0.27847 26 1PZ 0.01256 -0.00509 -0.01092 0.06218 0.00321 27 12 H 1S 0.11891 0.19660 -0.08214 -0.05945 -0.27196 28 13 H 1S 0.11320 0.21066 -0.07941 -0.01908 -0.28971 29 14 C 1S 0.27704 0.50623 0.11915 -0.12794 0.40901 30 1PX 0.04598 -0.04472 0.03278 0.05731 -0.03721 31 1PY -0.06281 -0.14403 0.08525 0.08323 0.27840 32 1PZ 0.01255 -0.00511 0.01094 0.06220 -0.00318 33 15 H 1S 0.11321 0.21072 0.07924 -0.01901 0.28971 34 16 H 1S 0.11892 0.19667 0.08199 -0.05937 0.27197 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 1 1 C 1S -0.23980 0.06010 -0.00923 -0.00423 0.02881 2 1PX 0.14999 0.01518 -0.08318 -0.24095 -0.00974 3 1PY -0.11903 0.34624 0.09864 0.04799 0.04874 4 1PZ -0.25304 -0.15535 0.15883 0.30681 0.14794 5 2 H 1S -0.18740 0.26314 0.05770 0.03529 0.03369 6 3 H 1S -0.24394 -0.14805 0.10464 0.23684 0.10541 7 4 C 1S 0.23981 0.06009 -0.00922 -0.00421 0.02874 8 1PX -0.14980 0.01580 -0.08302 -0.24086 -0.00975 9 1PY -0.11932 -0.34620 -0.09881 -0.04836 -0.04934 10 1PZ 0.25302 -0.15537 0.15880 0.30684 0.14779 11 5 H 1S 0.24393 -0.14806 0.10463 0.23688 0.10517 12 6 H 1S 0.18742 0.26313 0.05772 0.03524 0.03409 13 7 C 1S 0.28061 0.00136 0.02507 -0.01990 -0.01975 14 1PX 0.07031 0.12997 0.20769 0.18676 0.14014 15 1PY 0.16670 0.29735 -0.03781 -0.28594 0.05540 16 1PZ -0.11741 -0.23165 -0.13231 -0.16011 -0.07072 17 8 H 1S 0.25962 0.24392 0.13831 0.04721 0.10215 18 9 C 1S -0.28060 0.00137 0.02504 -0.01988 -0.01981 19 1PX -0.07061 0.13051 0.20760 0.18622 0.14041 20 1PY 0.16657 -0.29711 0.03820 0.28628 -0.05516 21 1PZ 0.11739 -0.23166 -0.13230 -0.16009 -0.07096 22 10 H 1S -0.25960 0.24393 0.13829 0.04722 0.10231 23 11 C 1S -0.14378 0.01037 -0.00305 -0.02074 0.02207 24 1PX 0.03173 -0.00553 -0.20017 0.11001 0.11522 25 1PY 0.09370 -0.09572 -0.04486 -0.19069 0.56149 26 1PZ 0.04970 -0.13627 0.42617 -0.22204 -0.02990 27 12 H 1S -0.12472 0.11914 -0.24209 0.19875 -0.17004 28 13 H 1S -0.07766 -0.02115 0.28216 -0.07456 -0.25523 29 14 C 1S 0.14379 0.01032 -0.00306 -0.02075 0.02209 30 1PX -0.03193 -0.00568 -0.20024 0.10966 0.11621 31 1PY 0.09361 0.09570 0.04444 0.19092 -0.56128 32 1PZ -0.04973 -0.13627 0.42619 -0.22198 -0.02992 33 15 H 1S 0.07764 -0.02119 0.28216 -0.07455 -0.25518 34 16 H 1S 0.12474 0.11912 -0.24209 0.19872 -0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05072 -0.00712 0.05268 0.00573 0.01051 2 1PX -0.08788 0.31279 0.11436 0.07398 0.10595 3 1PY 0.48463 -0.04615 0.01141 0.32998 0.05704 4 1PZ -0.11754 0.22683 -0.29431 -0.03729 -0.23676 5 2 H 1S 0.34736 -0.08509 0.05364 0.26969 0.06260 6 3 H 1S -0.18663 0.09166 -0.20030 -0.15845 -0.18453 7 4 C 1S 0.05075 -0.00693 -0.05270 0.00574 -0.01051 8 1PX 0.08708 0.31303 -0.11328 0.07455 -0.10600 9 1PY 0.48475 0.04661 0.01136 -0.32983 0.05675 10 1PZ 0.11773 0.22572 0.29512 -0.03739 0.23673 11 5 H 1S 0.18675 0.09088 0.20063 -0.15851 0.18447 12 6 H 1S -0.34734 -0.08486 -0.05394 0.26968 -0.06253 13 7 C 1S -0.06368 0.02321 -0.06553 0.04696 -0.02028 14 1PX 0.14288 0.28490 -0.25065 0.04276 -0.14717 15 1PY 0.00426 0.18516 -0.02531 -0.38702 0.00521 16 1PZ -0.20133 0.27584 0.20718 0.19844 0.13758 17 8 H 1S 0.12700 0.05495 -0.27253 -0.22246 -0.16193 18 9 C 1S 0.06366 0.02296 0.06562 0.04696 0.02029 19 1PX -0.14268 0.28437 0.25172 0.04200 0.14716 20 1PY 0.00385 -0.18455 -0.02549 0.38709 0.00555 21 1PZ 0.20133 0.27650 -0.20621 0.19846 -0.13752 22 10 H 1S -0.12687 0.05402 0.27272 -0.22249 0.16188 23 11 C 1S 0.02237 0.01005 -0.00107 0.00358 -0.00034 24 1PX -0.00024 -0.30295 -0.11970 -0.16854 0.15850 25 1PY -0.00319 -0.03443 0.00166 0.10850 0.00114 26 1PZ 0.04546 -0.19001 0.26948 -0.04923 -0.37578 27 12 H 1S -0.02459 0.09203 -0.19963 -0.03135 0.27943 28 13 H 1S 0.03483 0.02462 0.20548 -0.00881 -0.28239 29 14 C 1S -0.02234 0.01004 0.00111 0.00356 0.00034 30 1PX 0.00031 -0.30349 0.11860 -0.16834 -0.15856 31 1PY -0.00387 0.03393 0.00202 -0.10878 0.00078 32 1PZ -0.04548 -0.18907 -0.27014 -0.04935 0.37580 33 15 H 1S -0.03511 0.02538 -0.20538 -0.00887 0.28241 34 16 H 1S 0.02436 0.09136 0.19993 -0.03127 -0.27945 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.05718 -0.04495 -0.08129 -0.01830 -0.04928 2 1PX -0.46751 0.03902 0.47968 -0.02968 0.34796 3 1PY -0.16015 0.03959 0.14510 0.00656 0.09854 4 1PZ -0.26471 -0.04035 0.28363 -0.02119 0.17994 5 2 H 1S -0.04125 0.00905 0.00710 -0.00186 -0.02129 6 3 H 1S 0.00581 -0.09712 0.01211 -0.07275 0.01734 7 4 C 1S -0.05788 -0.04398 -0.08130 0.01811 0.04923 8 1PX 0.46846 0.03143 0.47995 0.03080 -0.34798 9 1PY -0.15997 -0.03692 -0.14429 0.00628 0.09788 10 1PZ 0.26407 -0.04467 0.28364 0.02187 -0.17988 11 5 H 1S -0.00743 -0.09698 0.01194 0.07275 -0.01734 12 6 H 1S 0.04139 0.00840 0.00708 0.00185 0.02128 13 7 C 1S 0.00054 0.00637 -0.00426 0.01677 -0.05368 14 1PX -0.20371 0.34346 -0.22921 0.34335 -0.30370 15 1PY -0.03530 0.02244 -0.04757 0.00954 -0.00317 16 1PZ -0.25166 0.29872 -0.20933 0.29227 -0.29856 17 8 H 1S 0.05367 -0.00709 -0.03354 -0.01102 0.00099 18 9 C 1S -0.00043 0.00637 -0.00424 -0.01677 0.05367 19 1PX 0.20945 0.34007 -0.22860 -0.34389 0.30369 20 1PY -0.03526 -0.02123 0.04713 0.00902 -0.00261 21 1PZ 0.25659 0.29451 -0.20875 -0.29273 0.29852 22 10 H 1S -0.05380 -0.00621 -0.03356 0.01094 -0.00101 23 11 C 1S 0.02617 0.07489 0.04543 -0.07004 -0.05845 24 1PX -0.21403 0.47920 0.21476 -0.48700 -0.34846 25 1PY -0.02371 -0.09941 -0.04205 0.06982 0.05600 26 1PZ -0.10743 0.18668 0.09110 -0.19691 -0.14645 27 12 H 1S 0.07585 0.02288 0.04269 0.03132 0.00196 28 13 H 1S 0.05226 0.00966 0.04849 0.04310 -0.00078 29 14 C 1S -0.02494 0.07534 0.04528 0.07019 0.05851 30 1PX 0.22185 0.47541 0.21345 0.48734 0.34848 31 1PY -0.02169 0.10059 0.04225 0.07075 0.05662 32 1PZ 0.11046 0.18488 0.09059 0.19710 0.14648 33 15 H 1S -0.05210 0.01051 0.04860 -0.04301 0.00080 34 16 H 1S -0.07549 0.02412 0.04279 -0.03124 -0.00194 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03957 -0.14403 0.02922 -0.01863 0.14535 2 1PX -0.13027 -0.22029 0.00107 -0.00922 0.10972 3 1PY 0.22583 0.08906 0.00194 0.03998 -0.40393 4 1PZ 0.02705 0.31192 0.00553 -0.01832 0.07995 5 2 H 1S -0.24693 0.04561 -0.02660 -0.02828 0.29827 6 3 H 1S 0.07518 -0.20589 -0.01956 0.03863 -0.28609 7 4 C 1S 0.03954 -0.14401 -0.02918 -0.01870 0.14533 8 1PX 0.12980 -0.22013 -0.00107 -0.00917 0.10901 9 1PY 0.22600 -0.08951 0.00193 -0.03998 0.40407 10 1PZ -0.02698 0.31187 -0.00551 -0.01828 0.07987 11 5 H 1S -0.07520 -0.20584 0.01954 0.03862 -0.28599 12 6 H 1S 0.24691 0.04552 0.02655 -0.02820 0.29823 13 7 C 1S -0.14339 0.07219 0.00624 0.02408 -0.24202 14 1PX -0.05770 -0.29676 -0.00659 -0.00118 0.07242 15 1PY 0.56919 0.06193 -0.03703 0.01720 -0.15058 16 1PZ 0.04740 0.29519 -0.00635 0.00457 -0.06970 17 8 H 1S -0.11074 0.31075 0.01450 -0.02076 0.16611 18 9 C 1S 0.14342 0.07210 -0.00624 0.02410 -0.24196 19 1PX 0.05658 -0.29661 0.00666 -0.00117 0.07214 20 1PY 0.56927 -0.06260 -0.03701 -0.01727 0.15082 21 1PZ -0.04733 0.29520 0.00633 0.00459 -0.06969 22 10 H 1S 0.11079 0.31075 -0.01451 -0.02078 0.16611 23 11 C 1S 0.01088 0.00309 0.20521 -0.02476 0.01622 24 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0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.05072 17 8 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00959 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99303 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.05068 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02274 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98516 3 1PY 1.08813 4 1PZ 1.07115 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.12398 8 1PX 0.98522 9 1PY 1.08812 10 1PZ 1.07116 11 5 H 1S 0.85079 12 6 H 1S 0.86534 13 7 C 1S 1.10056 14 1PX 1.00952 15 1PY 0.99314 16 1PZ 1.05072 17 8 H 1S 0.86250 18 9 C 1S 1.10056 19 1PX 1.00959 20 1PY 0.99303 21 1PZ 1.05068 22 10 H 1S 0.86250 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02286 31 1PY 1.02274 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268411 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865344 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268472 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850792 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865338 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.153936 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862495 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153871 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862500 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280323 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268411 2 H 0.134656 3 H 0.149203 4 C -0.268472 5 H 0.149208 6 H 0.134662 7 C -0.153936 8 H 0.137505 9 C -0.153871 10 H 0.137500 11 C -0.280330 12 H 0.143857 13 H 0.137449 14 C -0.280323 15 H 0.137448 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015448 4 C 0.015398 7 C -0.016431 9 C -0.016371 11 C 0.000976 14 C 0.000981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0003 Z= 0.1478 Tot= 0.5518 N-N= 1.440464250879D+02 E-N=-2.461429002468D+02 KE=-2.102703959272D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057653 -1.075199 2 O -0.952668 -0.971434 3 O -0.926216 -0.941259 4 O -0.805962 -0.818322 5 O -0.751842 -0.777569 6 O -0.656493 -0.680201 7 O -0.619261 -0.613088 8 O -0.588255 -0.586490 9 O -0.530476 -0.499585 10 O -0.512343 -0.489805 11 O -0.501747 -0.505154 12 O -0.462286 -0.453819 13 O -0.461048 -0.480587 14 O -0.440218 -0.447709 15 O -0.429250 -0.457709 16 O -0.327547 -0.360859 17 O -0.325330 -0.354730 18 V 0.017319 -0.260072 19 V 0.030666 -0.254564 20 V 0.098260 -0.218328 21 V 0.184947 -0.168040 22 V 0.193658 -0.188133 23 V 0.209698 -0.151705 24 V 0.210098 -0.237064 25 V 0.216293 -0.211598 26 V 0.218228 -0.178891 27 V 0.224917 -0.243704 28 V 0.229014 -0.244549 29 V 0.234956 -0.245860 30 V 0.238252 -0.189016 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228606 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102703959272D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C6H10|FM1914|31-Jan-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.1146203872,1.44954161 18,0.5317944175|H,-0.5823366128,2.4207861561,0.4396421938|H,-0.2822502 078,0.9807574373,1.4964639429|C,0.8344578007,-1.2061657925,0.487846190 5|H,0.4177696031,-0.9782821913,1.4639951528|H,1.086987077,-2.250681256 ,0.3622701914|C,0.9476857321,1.0940451788,-0.2737551531|H,1.3217475979 ,1.7895483886,-1.0245754434|C,1.4224825822,-0.2346005289,-0.2957518096 |H,2.1446544142,-0.513227699,-1.0627061568|C,-1.1406877658,-1.13527232 34,-0.264885142|H,-0.8054316968,-1.5866256852,-1.1908875113|H,-1.44638 76593,-1.8476730145,0.491075481|C,-1.6055332544,0.1657709996,-0.243227 2371|H,-2.2854815703,0.5005232273,0.5301245562|H,-1.6420216528,0.75439 44915,-1.1519666727||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|R MSD=9.309e-009|RMSF=3.238e-006|Dipole=-0.1966817,-0.0711638,0.0581055| PG=C01 [X(C6H10)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 13:29:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene_ethene_TSopt_postmim_day2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1146203872,1.4495416118,0.5317944175 H,0,-0.5823366128,2.4207861561,0.4396421938 H,0,-0.2822502078,0.9807574373,1.4964639429 C,0,0.8344578007,-1.2061657925,0.4878461905 H,0,0.4177696031,-0.9782821913,1.4639951528 H,0,1.086987077,-2.250681256,0.3622701914 C,0,0.9476857321,1.0940451788,-0.2737551531 H,0,1.3217475979,1.7895483886,-1.0245754434 C,0,1.4224825822,-0.2346005289,-0.2957518096 H,0,2.1446544142,-0.513227699,-1.0627061568 C,0,-1.1406877658,-1.1352723234,-0.264885142 H,0,-0.8054316968,-1.5866256852,-1.1908875113 H,0,-1.4463876593,-1.8476730145,0.491075481 C,0,-1.6055332544,0.1657709996,-0.2432272371 H,0,-2.2854815703,0.5005232273,0.5301245562 H,0,-1.6420216528,0.7543944915,-1.1519666727 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3653 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9571 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.0625 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 121.7649 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 87.401 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 99.9295 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.3676 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 121.7663 calculate D2E/DX2 analytically ! ! A9 A(6,4,9) 120.9586 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 120.1406 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 120.7136 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.3416 calculate D2E/DX2 analytically ! ! A13 A(4,9,7) 120.7143 calculate D2E/DX2 analytically ! ! A14 A(4,9,10) 120.1405 calculate D2E/DX2 analytically ! ! A15 A(7,9,10) 118.3413 calculate D2E/DX2 analytically ! ! A16 A(12,11,13) 114.2062 calculate D2E/DX2 analytically ! ! A17 A(12,11,14) 120.6509 calculate D2E/DX2 analytically ! ! A18 A(13,11,14) 120.9021 calculate D2E/DX2 analytically ! ! A19 A(1,14,11) 109.8882 calculate D2E/DX2 analytically ! ! A20 A(1,14,15) 89.6155 calculate D2E/DX2 analytically ! ! A21 A(1,14,16) 90.0759 calculate D2E/DX2 analytically ! ! A22 A(11,14,15) 120.9 calculate D2E/DX2 analytically ! ! A23 A(11,14,16) 120.6496 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 114.2036 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) -0.7021 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) -170.2628 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -156.958 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) 33.4812 calculate D2E/DX2 analytically ! ! D5 D(14,1,7,8) 109.9324 calculate D2E/DX2 analytically ! ! D6 D(14,1,7,9) -59.6284 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 176.916 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -60.1483 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 54.0553 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -69.7392 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 53.1965 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 167.4001 calculate D2E/DX2 analytically ! ! D13 D(7,1,14,11) 52.0668 calculate D2E/DX2 analytically ! ! D14 D(7,1,14,15) 175.0025 calculate D2E/DX2 analytically ! ! D15 D(7,1,14,16) -70.7939 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,7) -33.4717 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 156.9655 calculate D2E/DX2 analytically ! ! D18 D(6,4,9,7) 170.2564 calculate D2E/DX2 analytically ! ! D19 D(6,4,9,10) 0.6937 calculate D2E/DX2 analytically ! ! D20 D(1,7,9,4) -0.0022 calculate D2E/DX2 analytically ! ! D21 D(1,7,9,10) 169.7445 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,4) -169.7469 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,10) -0.0002 calculate D2E/DX2 analytically ! ! D24 D(12,11,14,1) -102.4641 calculate D2E/DX2 analytically ! ! D25 D(12,11,14,15) 155.5194 calculate D2E/DX2 analytically ! ! D26 D(12,11,14,16) 0.0105 calculate D2E/DX2 analytically ! ! D27 D(13,11,14,1) 102.0096 calculate D2E/DX2 analytically ! ! D28 D(13,11,14,15) -0.0069 calculate D2E/DX2 analytically ! ! D29 D(13,11,14,16) -155.5158 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114620 1.449542 0.531794 2 1 0 -0.582337 2.420786 0.439642 3 1 0 -0.282250 0.980757 1.496464 4 6 0 0.834458 -1.206166 0.487846 5 1 0 0.417770 -0.978282 1.463995 6 1 0 1.086987 -2.250681 0.362270 7 6 0 0.947686 1.094045 -0.273755 8 1 0 1.321748 1.789548 -1.024575 9 6 0 1.422483 -0.234601 -0.295752 10 1 0 2.144654 -0.513228 -1.062706 11 6 0 -1.140688 -1.135272 -0.264885 12 1 0 -0.805432 -1.586626 -1.190888 13 1 0 -1.446388 -1.847673 0.491075 14 6 0 -1.605533 0.165771 -0.243227 15 1 0 -2.285482 0.500523 0.530125 16 1 0 -1.642022 0.754394 -1.151967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081927 0.000000 3 H 1.085562 1.811245 0.000000 4 C 2.820543 3.894151 2.654615 0.000000 5 H 2.654574 3.688249 2.080605 1.085554 0.000000 6 H 3.894130 4.961374 3.688279 1.081921 1.811256 7 C 1.379776 2.147125 2.158530 2.425660 2.755926 8 H 2.145005 2.483532 3.095576 3.391043 3.830280 9 C 2.425665 3.407519 2.755947 1.379760 2.158523 10 H 3.391050 4.278080 3.830301 2.144992 3.095582 11 C 2.892884 3.667924 2.883895 2.114907 2.332909 12 H 3.558534 4.332176 3.753270 2.377422 2.985750 13 H 3.556246 4.355338 3.219634 2.369345 2.275411 14 C 2.114603 2.568723 2.332768 2.893136 2.883959 15 H 2.369236 2.568326 2.275384 3.556487 3.219712 16 H 2.377233 2.536338 2.985700 3.558895 3.753420 6 7 8 9 10 6 H 0.000000 7 C 3.407511 0.000000 8 H 4.278073 1.089669 0.000000 9 C 2.147122 1.411104 2.153720 0.000000 10 H 2.483538 2.153719 2.445692 1.089672 0.000000 11 C 2.569046 3.054708 3.898114 2.716984 3.437576 12 H 2.536635 3.331749 3.993883 2.755511 3.141914 13 H 2.568461 3.869142 4.815511 3.384009 4.134074 14 C 3.668179 2.716901 3.437460 3.054822 3.898268 15 H 4.355553 3.384060 4.134100 3.869299 4.815694 16 H 4.332538 2.755577 3.141926 3.332027 3.994214 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082794 1.818782 0.000000 14 C 1.381761 2.146885 2.149066 0.000000 15 H 2.149051 3.083605 2.493918 1.082803 0.000000 16 H 2.146879 2.486317 3.083604 1.083336 1.818769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378335 1.410540 0.509707 2 1 0 0.263743 2.480863 0.400875 3 1 0 0.063200 1.040298 1.480303 4 6 0 0.380953 -1.410002 0.509715 5 1 0 0.065048 -1.040306 1.480258 6 1 0 0.268223 -2.480510 0.400822 7 6 0 1.259591 0.706630 -0.285077 8 1 0 1.845308 1.224463 -1.044131 9 6 0 1.260877 -0.704474 -0.285083 10 1 0 1.847537 -1.221228 -1.044148 11 6 0 -1.455902 -0.692075 -0.254074 12 1 0 -1.291707 -1.244139 -1.171604 13 1 0 -1.982894 -1.248686 0.510719 14 6 0 -1.457079 0.689686 -0.253949 15 1 0 -1.985126 1.245232 0.510902 16 1 0 -1.293988 1.242177 -1.171430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991120 3.8661245 2.4556046 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.714950272922 2.665534145708 0.963206459425 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 H2 Shell 2 S 6 bf 5 - 5 0.498401499625 4.688150893381 0.757544390204 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 H3 Shell 3 S 6 bf 6 - 6 0.119430082147 1.965878897039 2.797366782344 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 C4 Shell 4 SP 6 bf 7 - 10 0.719897698039 -2.664517325910 0.963220868774 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 11 - 11 0.122922806593 -1.965893672116 2.797283150473 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 12 - 12 0.506867844312 -4.687484114256 0.757444164314 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 C7 Shell 7 SP 6 bf 13 - 16 2.380282264086 1.335337105598 -0.538717174799 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 H8 Shell 8 S 6 bf 17 - 17 3.487126426661 2.313899592005 -1.973121467411 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 18 - 21 2.382712439779 -1.331262440659 -0.538728040276 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 22 - 22 3.491339385966 -2.307785773545 -1.973152856905 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 C11 Shell 11 SP 6 bf 23 - 26 -2.751256264266 -1.307831400365 -0.480129660840 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 H12 Shell 12 S 6 bf 27 - 27 -2.440971676459 -2.351081439929 -2.214010681403 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 H13 Shell 13 S 6 bf 28 - 28 -3.747126338858 -2.359674327573 0.965118244005 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 C14 Shell 14 SP 6 bf 29 - 32 -2.753480098330 1.303317964726 -0.479894788680 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 H15 Shell 15 S 6 bf 33 - 33 -3.751344049560 2.353146555924 0.965464841333 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 -2.445283853803 2.347375094486 -2.213682548576 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 144.0464250879 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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene_ethene_TSopt_postmim_day2.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) = 0.112860181629 A.U. after 2 cycles NFock= 1 Conv=0.31D-08 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.05D-08 Max=2.96D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.28D-09 Max=9.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34938 -0.08913 0.47061 0.36866 -0.04138 2 1PX 0.04156 -0.11786 0.05606 -0.05856 -0.16480 3 1PY -0.09842 0.03971 0.01117 0.08490 0.02293 4 1PZ -0.05785 0.03544 -0.05757 0.12103 0.05066 5 2 H 1S 0.12146 -0.01621 0.22681 0.21651 0.00733 6 3 H 1S 0.16154 -0.00768 0.17525 0.23629 0.03392 7 4 C 1S 0.34934 -0.08949 -0.47055 0.36871 0.04128 8 1PX 0.04139 -0.11779 -0.05600 -0.05838 0.16475 9 1PY 0.09850 -0.03992 0.01107 -0.08500 0.02322 10 1PZ -0.05785 0.03550 0.05756 0.12101 -0.05071 11 5 H 1S 0.16152 -0.00781 -0.17524 0.23629 -0.03401 12 6 H 1S 0.12144 -0.01637 -0.22679 0.21653 -0.00737 13 7 C 1S 0.42079 -0.30391 0.28793 -0.26964 -0.18315 14 1PX -0.08912 -0.01594 -0.08329 -0.15007 -0.01588 15 1PY -0.06859 0.06949 0.20456 0.20380 -0.12117 16 1PZ 0.05900 -0.01159 0.06470 0.17738 -0.00875 17 8 H 1S 0.13873 -0.12358 0.13523 -0.18307 -0.11907 18 9 C 1S 0.42078 -0.30411 -0.28776 -0.26959 0.18322 19 1PX -0.08924 -0.01575 0.08293 -0.14971 0.01617 20 1PY 0.06844 -0.06938 0.20475 -0.20411 -0.12110 21 1PZ 0.05899 -0.01164 -0.06470 0.17739 0.00867 22 10 H 1S 0.13872 -0.12367 -0.13515 -0.18304 0.11914 23 11 C 1S 0.27701 0.50614 -0.11954 -0.12806 -0.40900 24 1PX 0.04587 -0.04498 -0.03286 0.05744 0.03669 25 1PY 0.06290 0.14401 0.08507 -0.08306 0.27847 26 1PZ 0.01256 -0.00509 -0.01092 0.06218 0.00321 27 12 H 1S 0.11891 0.19660 -0.08214 -0.05945 -0.27196 28 13 H 1S 0.11320 0.21066 -0.07941 -0.01908 -0.28971 29 14 C 1S 0.27704 0.50623 0.11915 -0.12794 0.40901 30 1PX 0.04598 -0.04472 0.03278 0.05731 -0.03721 31 1PY -0.06281 -0.14403 0.08525 0.08323 0.27840 32 1PZ 0.01255 -0.00511 0.01094 0.06220 -0.00318 33 15 H 1S 0.11321 0.21072 0.07924 -0.01901 0.28971 34 16 H 1S 0.11892 0.19667 0.08199 -0.05937 0.27197 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 1 1 C 1S -0.23980 0.06010 -0.00923 -0.00423 0.02881 2 1PX 0.14999 0.01518 -0.08318 -0.24095 -0.00974 3 1PY -0.11903 0.34624 0.09864 0.04799 0.04874 4 1PZ -0.25304 -0.15535 0.15883 0.30681 0.14794 5 2 H 1S -0.18740 0.26314 0.05770 0.03529 0.03369 6 3 H 1S -0.24394 -0.14805 0.10464 0.23684 0.10541 7 4 C 1S 0.23981 0.06009 -0.00922 -0.00421 0.02874 8 1PX -0.14980 0.01580 -0.08302 -0.24086 -0.00975 9 1PY -0.11932 -0.34620 -0.09881 -0.04836 -0.04934 10 1PZ 0.25302 -0.15537 0.15880 0.30684 0.14779 11 5 H 1S 0.24393 -0.14806 0.10463 0.23688 0.10517 12 6 H 1S 0.18742 0.26313 0.05772 0.03524 0.03409 13 7 C 1S 0.28061 0.00136 0.02507 -0.01990 -0.01975 14 1PX 0.07031 0.12997 0.20769 0.18676 0.14014 15 1PY 0.16670 0.29735 -0.03781 -0.28594 0.05540 16 1PZ -0.11741 -0.23165 -0.13231 -0.16011 -0.07072 17 8 H 1S 0.25962 0.24392 0.13831 0.04721 0.10215 18 9 C 1S -0.28060 0.00137 0.02504 -0.01988 -0.01981 19 1PX -0.07061 0.13051 0.20760 0.18622 0.14041 20 1PY 0.16657 -0.29711 0.03820 0.28628 -0.05516 21 1PZ 0.11739 -0.23166 -0.13230 -0.16009 -0.07096 22 10 H 1S -0.25960 0.24393 0.13829 0.04722 0.10231 23 11 C 1S -0.14378 0.01037 -0.00305 -0.02074 0.02207 24 1PX 0.03173 -0.00553 -0.20017 0.11001 0.11522 25 1PY 0.09370 -0.09572 -0.04486 -0.19069 0.56149 26 1PZ 0.04970 -0.13627 0.42617 -0.22204 -0.02990 27 12 H 1S -0.12472 0.11914 -0.24209 0.19875 -0.17004 28 13 H 1S -0.07766 -0.02115 0.28216 -0.07456 -0.25523 29 14 C 1S 0.14379 0.01032 -0.00306 -0.02075 0.02209 30 1PX -0.03193 -0.00568 -0.20024 0.10966 0.11621 31 1PY 0.09361 0.09570 0.04444 0.19092 -0.56128 32 1PZ -0.04973 -0.13627 0.42619 -0.22198 -0.02992 33 15 H 1S 0.07764 -0.02119 0.28216 -0.07455 -0.25518 34 16 H 1S 0.12474 0.11912 -0.24209 0.19872 -0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05072 -0.00712 0.05268 0.00573 0.01051 2 1PX -0.08788 0.31279 0.11436 0.07398 0.10595 3 1PY 0.48463 -0.04615 0.01141 0.32998 0.05704 4 1PZ -0.11754 0.22683 -0.29431 -0.03729 -0.23676 5 2 H 1S 0.34736 -0.08509 0.05364 0.26969 0.06260 6 3 H 1S -0.18663 0.09166 -0.20030 -0.15845 -0.18453 7 4 C 1S 0.05075 -0.00693 -0.05270 0.00574 -0.01051 8 1PX 0.08708 0.31303 -0.11328 0.07455 -0.10600 9 1PY 0.48475 0.04661 0.01136 -0.32983 0.05675 10 1PZ 0.11773 0.22572 0.29512 -0.03739 0.23673 11 5 H 1S 0.18675 0.09088 0.20063 -0.15851 0.18447 12 6 H 1S -0.34734 -0.08486 -0.05394 0.26968 -0.06253 13 7 C 1S -0.06368 0.02321 -0.06553 0.04696 -0.02028 14 1PX 0.14288 0.28490 -0.25065 0.04276 -0.14717 15 1PY 0.00426 0.18516 -0.02531 -0.38702 0.00521 16 1PZ -0.20133 0.27584 0.20718 0.19844 0.13758 17 8 H 1S 0.12700 0.05495 -0.27253 -0.22246 -0.16193 18 9 C 1S 0.06366 0.02296 0.06562 0.04696 0.02029 19 1PX -0.14268 0.28437 0.25172 0.04200 0.14716 20 1PY 0.00385 -0.18455 -0.02549 0.38709 0.00555 21 1PZ 0.20133 0.27650 -0.20621 0.19846 -0.13752 22 10 H 1S -0.12687 0.05402 0.27272 -0.22249 0.16188 23 11 C 1S 0.02237 0.01005 -0.00107 0.00358 -0.00034 24 1PX -0.00024 -0.30295 -0.11970 -0.16854 0.15850 25 1PY -0.00319 -0.03443 0.00166 0.10850 0.00114 26 1PZ 0.04546 -0.19001 0.26948 -0.04923 -0.37578 27 12 H 1S -0.02459 0.09203 -0.19963 -0.03135 0.27943 28 13 H 1S 0.03483 0.02462 0.20548 -0.00881 -0.28239 29 14 C 1S -0.02234 0.01004 0.00111 0.00356 0.00034 30 1PX 0.00031 -0.30349 0.11860 -0.16834 -0.15856 31 1PY -0.00387 0.03393 0.00202 -0.10878 0.00078 32 1PZ -0.04548 -0.18907 -0.27014 -0.04935 0.37580 33 15 H 1S -0.03511 0.02538 -0.20538 -0.00887 0.28241 34 16 H 1S 0.02436 0.09136 0.19993 -0.03127 -0.27945 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.05718 -0.04495 -0.08129 -0.01830 -0.04928 2 1PX -0.46751 0.03902 0.47968 -0.02968 0.34796 3 1PY -0.16015 0.03959 0.14510 0.00656 0.09854 4 1PZ -0.26471 -0.04035 0.28363 -0.02119 0.17994 5 2 H 1S -0.04125 0.00905 0.00710 -0.00186 -0.02129 6 3 H 1S 0.00581 -0.09712 0.01211 -0.07275 0.01734 7 4 C 1S -0.05788 -0.04398 -0.08130 0.01811 0.04923 8 1PX 0.46846 0.03143 0.47995 0.03080 -0.34798 9 1PY -0.15997 -0.03692 -0.14429 0.00628 0.09788 10 1PZ 0.26407 -0.04467 0.28364 0.02187 -0.17988 11 5 H 1S -0.00743 -0.09698 0.01194 0.07275 -0.01734 12 6 H 1S 0.04139 0.00840 0.00708 0.00185 0.02128 13 7 C 1S 0.00054 0.00637 -0.00426 0.01677 -0.05368 14 1PX -0.20371 0.34346 -0.22921 0.34335 -0.30370 15 1PY -0.03530 0.02244 -0.04757 0.00954 -0.00317 16 1PZ -0.25166 0.29872 -0.20933 0.29227 -0.29856 17 8 H 1S 0.05367 -0.00709 -0.03354 -0.01102 0.00099 18 9 C 1S -0.00043 0.00637 -0.00424 -0.01677 0.05367 19 1PX 0.20945 0.34007 -0.22860 -0.34389 0.30369 20 1PY -0.03526 -0.02123 0.04713 0.00902 -0.00261 21 1PZ 0.25659 0.29451 -0.20875 -0.29273 0.29852 22 10 H 1S -0.05380 -0.00621 -0.03356 0.01094 -0.00101 23 11 C 1S 0.02617 0.07489 0.04543 -0.07004 -0.05845 24 1PX -0.21403 0.47920 0.21476 -0.48700 -0.34846 25 1PY -0.02371 -0.09941 -0.04205 0.06982 0.05600 26 1PZ -0.10743 0.18668 0.09110 -0.19691 -0.14645 27 12 H 1S 0.07585 0.02288 0.04269 0.03132 0.00196 28 13 H 1S 0.05226 0.00966 0.04849 0.04310 -0.00078 29 14 C 1S -0.02494 0.07534 0.04528 0.07019 0.05851 30 1PX 0.22185 0.47541 0.21345 0.48734 0.34848 31 1PY -0.02169 0.10059 0.04225 0.07075 0.05662 32 1PZ 0.11046 0.18488 0.09059 0.19710 0.14648 33 15 H 1S -0.05210 0.01051 0.04860 -0.04301 0.00080 34 16 H 1S -0.07549 0.02412 0.04279 -0.03124 -0.00194 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03957 -0.14403 0.02922 -0.01863 0.14535 2 1PX -0.13027 -0.22029 0.00107 -0.00922 0.10972 3 1PY 0.22583 0.08906 0.00194 0.03998 -0.40393 4 1PZ 0.02705 0.31192 0.00553 -0.01832 0.07995 5 2 H 1S -0.24693 0.04561 -0.02660 -0.02828 0.29827 6 3 H 1S 0.07518 -0.20589 -0.01956 0.03863 -0.28609 7 4 C 1S 0.03954 -0.14401 -0.02918 -0.01870 0.14533 8 1PX 0.12980 -0.22013 -0.00107 -0.00917 0.10901 9 1PY 0.22600 -0.08951 0.00193 -0.03998 0.40407 10 1PZ -0.02698 0.31187 -0.00551 -0.01828 0.07987 11 5 H 1S -0.07520 -0.20584 0.01954 0.03862 -0.28599 12 6 H 1S 0.24691 0.04552 0.02655 -0.02820 0.29823 13 7 C 1S -0.14339 0.07219 0.00624 0.02408 -0.24202 14 1PX -0.05770 -0.29676 -0.00659 -0.00118 0.07242 15 1PY 0.56919 0.06193 -0.03703 0.01720 -0.15058 16 1PZ 0.04740 0.29519 -0.00635 0.00457 -0.06970 17 8 H 1S -0.11074 0.31075 0.01450 -0.02076 0.16611 18 9 C 1S 0.14342 0.07210 -0.00624 0.02410 -0.24196 19 1PX 0.05658 -0.29661 0.00666 -0.00117 0.07214 20 1PY 0.56927 -0.06260 -0.03701 -0.01727 0.15082 21 1PZ -0.04733 0.29520 0.00633 0.00459 -0.06969 22 10 H 1S 0.11079 0.31075 -0.01451 -0.02078 0.16611 23 11 C 1S 0.01088 0.00309 0.20521 -0.02476 0.01622 24 1PX 0.00022 0.01142 0.06746 0.17220 0.00052 25 1PY 0.02359 -0.00184 0.62752 0.02202 -0.01613 26 1PZ 0.00049 -0.00453 0.02640 -0.39923 -0.04769 27 12 H 1S 0.00328 -0.00746 0.16694 -0.36554 -0.06331 28 13 H 1S 0.00907 0.00538 0.16510 0.41252 0.02799 29 14 C 1S -0.01087 0.00309 -0.20512 -0.02511 0.01618 30 1PX -0.00026 0.01142 -0.06886 0.17215 0.00047 31 1PY 0.02359 0.00188 0.62747 -0.02059 0.01627 32 1PZ -0.00049 -0.00453 -0.02562 -0.39939 -0.04771 33 15 H 1S -0.00908 0.00536 -0.16585 0.41232 0.02797 34 16 H 1S -0.00329 -0.00746 -0.16636 -0.36590 -0.06336 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21336 -0.16692 0.39968 0.00826 -0.18660 2 1PX -0.23202 0.01927 -0.04597 0.01075 0.05110 3 1PY 0.03853 0.11580 0.14270 0.01537 -0.36973 4 1PZ 0.34139 -0.15126 0.14481 0.01117 0.00793 5 2 H 1S 0.14852 -0.00133 -0.38448 -0.00009 0.43426 6 3 H 1S -0.20141 0.31423 -0.32120 0.00309 0.02456 7 4 C 1S 0.21334 0.16679 0.39966 -0.00838 0.18663 8 1PX 0.23196 -0.01942 -0.04574 -0.01075 -0.05062 9 1PY 0.03896 0.11586 -0.14260 0.01539 -0.36978 10 1PZ -0.34143 0.15113 0.14482 -0.01121 -0.00766 11 5 H 1S 0.20147 -0.31407 -0.32127 -0.00299 -0.02482 12 6 H 1S -0.14851 0.00150 -0.38433 0.00020 -0.43424 13 7 C 1S 0.35226 0.34021 -0.00616 0.07378 -0.15121 14 1PX -0.24866 0.13166 0.05836 0.04252 0.07842 15 1PY 0.03097 -0.05524 -0.03320 0.00478 0.28468 16 1PZ 0.17390 -0.15561 -0.08057 -0.07036 -0.10171 17 8 H 1S -0.04828 -0.39970 -0.05187 -0.11422 -0.11053 18 9 C 1S -0.35222 -0.34033 -0.00641 -0.07377 0.15157 19 1PX 0.24864 -0.13159 0.05825 -0.04255 -0.07884 20 1PY 0.03140 -0.05540 0.03318 0.00469 0.28426 21 1PZ -0.17396 0.15567 -0.08048 0.07038 0.10156 22 10 H 1S 0.04818 0.39986 -0.05166 0.11422 0.11004 23 11 C 1S 0.00713 0.08895 0.09916 -0.47076 0.02681 24 1PX -0.01919 -0.03851 -0.02242 0.13198 0.00495 25 1PY 0.00764 0.02375 -0.06798 -0.03099 0.04024 26 1PZ -0.00278 0.01453 -0.01956 -0.06232 -0.02916 27 12 H 1S -0.00442 -0.03593 -0.10350 0.25300 -0.01890 28 13 H 1S -0.00309 -0.07164 -0.07822 0.40769 0.02323 29 14 C 1S -0.00713 -0.08899 0.09925 0.47083 -0.02675 30 1PX 0.01920 0.03848 -0.02257 -0.13197 -0.00501 31 1PY 0.00767 0.02380 0.06786 -0.03118 0.04028 32 1PZ 0.00274 -0.01450 -0.01959 0.06227 0.02914 33 15 H 1S 0.00313 0.07166 -0.07822 -0.40773 -0.02327 34 16 H 1S 0.00438 0.03598 -0.10355 -0.25310 0.01882 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09231 -0.00077 0.10177 0.31161 2 1PX 0.12651 -0.00483 -0.04618 -0.02337 3 1PY 0.14312 0.02434 -0.01140 -0.08963 4 1PZ -0.22869 -0.01022 0.05699 0.17358 5 2 H 1S -0.19893 -0.02462 -0.06159 -0.10417 6 3 H 1S 0.17197 0.01548 -0.12848 -0.38430 7 4 C 1S 0.09249 0.00155 0.10165 -0.31172 8 1PX 0.12675 0.00445 -0.04622 0.02357 9 1PY -0.14332 0.02442 0.01115 -0.08962 10 1PZ -0.22878 0.01062 0.05686 -0.17362 11 5 H 1S 0.17206 -0.01643 -0.12825 0.38443 12 6 H 1S -0.19942 0.02414 -0.06171 0.10421 13 7 C 1S -0.29831 0.01270 0.01757 0.06277 14 1PX -0.06783 -0.01014 0.03859 0.19792 15 1PY -0.24334 -0.02367 0.01510 0.05225 16 1PZ 0.12818 0.01388 -0.02875 -0.26128 17 8 H 1S 0.39637 0.01074 -0.05144 -0.28377 18 9 C 1S -0.29809 -0.01259 0.01760 -0.06275 19 1PX -0.06831 0.01047 0.03847 -0.19804 20 1PY 0.24355 -0.02374 -0.01484 0.05187 21 1PZ 0.12824 -0.01410 -0.02856 0.26130 22 10 H 1S 0.39640 -0.01110 -0.05123 0.28376 23 11 C 1S -0.04510 0.10624 -0.35964 0.06482 24 1PX 0.00375 0.16422 0.05143 0.01037 25 1PY 0.03324 0.00643 0.27299 -0.01622 26 1PZ 0.00746 -0.45104 0.04915 0.00112 27 12 H 1S 0.04565 -0.42499 0.37583 -0.05674 28 13 H 1S 0.04086 0.27234 0.33046 -0.05599 29 14 C 1S -0.04507 -0.10887 -0.35877 -0.06472 30 1PX 0.00380 -0.16379 0.05311 -0.01036 31 1PY -0.03319 0.00407 -0.27288 -0.01616 32 1PZ 0.00747 0.45130 0.04584 -0.00113 33 15 H 1S 0.04081 -0.26983 0.33234 0.05589 34 16 H 1S 0.04562 0.42763 0.37265 0.05664 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03121 0.98516 3 1PY 0.03046 0.00283 1.08813 4 1PZ 0.03544 -0.02435 -0.04795 1.07115 5 2 H 1S 0.55286 -0.07349 0.80667 -0.10562 0.86534 6 3 H 1S 0.55216 -0.24646 -0.30671 0.70774 -0.00635 7 4 C 1S -0.03375 0.04135 0.02949 0.01850 0.01343 8 1PX 0.04142 -0.22931 -0.07248 -0.12799 -0.01323 9 1PY -0.02942 0.07202 0.02696 0.04447 0.00995 10 1PZ 0.01851 -0.12791 -0.04470 -0.11507 -0.00218 11 5 H 1S 0.00452 -0.00084 -0.01640 0.00242 0.00060 12 6 H 1S 0.01342 -0.01321 -0.00997 -0.00218 0.00219 13 7 C 1S 0.29853 0.33424 -0.25581 -0.27036 -0.01343 14 1PX -0.36433 0.19580 0.34437 0.51674 0.01604 15 1PY 0.23850 0.30686 -0.06593 -0.18029 -0.00250 16 1PZ 0.25173 0.62777 -0.12716 0.07685 -0.00266 17 8 H 1S -0.01270 -0.01420 0.00701 0.02011 -0.01991 18 9 C 1S -0.00276 -0.00242 0.01311 -0.00890 0.04892 19 1PX -0.00708 0.00222 0.01874 -0.01476 0.00302 20 1PY -0.00749 -0.02567 0.01552 0.00068 0.06705 21 1PZ -0.01580 -0.02079 0.00112 -0.01488 0.00971 22 10 H 1S 0.03982 0.05914 -0.02662 -0.02001 -0.01274 23 11 C 1S -0.00427 -0.00869 0.00407 -0.01254 0.00903 24 1PX -0.03245 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0.00069 -0.01580 -0.02080 -0.00115 -0.01489 17 8 H 1S 0.07758 0.03982 0.05909 0.02673 -0.02001 18 9 C 1S -0.01652 0.29854 0.33376 0.25643 -0.27037 19 1PX -0.03880 -0.36386 0.19705 -0.34391 0.51644 20 1PY -0.01712 -0.23918 -0.30638 -0.06712 0.18124 21 1PZ -0.03440 0.25177 0.62755 0.12829 0.07686 22 10 H 1S 0.00759 -0.01270 -0.01419 -0.00703 0.02011 23 11 C 1S -0.00851 0.01371 -0.10899 0.04814 -0.06667 24 1PX -0.05385 0.13450 -0.39996 0.14873 -0.22200 25 1PY 0.00730 -0.01931 0.08545 -0.01713 0.04971 26 1PZ -0.01925 0.04803 -0.17384 0.05781 -0.09427 27 12 H 1S 0.00253 0.00666 -0.01389 0.00270 -0.01079 28 13 H 1S 0.00585 -0.00043 -0.02490 0.00038 -0.01253 29 14 C 1S 0.00531 -0.00427 -0.00869 -0.00409 -0.01255 30 1PX 0.02224 -0.03244 0.00870 -0.00738 -0.01815 31 1PY -0.00133 -0.00095 -0.02250 0.01015 -0.01457 32 1PZ 0.01235 -0.01398 0.00304 -0.00281 -0.00978 33 15 H 1S 0.00609 0.00897 -0.03441 0.01414 -0.02080 34 16 H 1S 0.00105 0.00882 -0.03343 0.01338 -0.01842 11 12 13 14 15 11 5 H 1S 0.85079 12 6 H 1S -0.00635 0.86534 13 7 C 1S -0.01653 0.04892 1.10056 14 1PX -0.03883 0.00315 0.05275 1.00952 15 1PY 0.01705 -0.06705 0.02904 0.02695 0.99314 16 1PZ -0.03439 0.00972 -0.03461 -0.00520 -0.02304 17 8 H 1S 0.00759 -0.01274 0.56720 0.42517 0.38045 18 9 C 1S 0.00167 -0.01343 0.28490 0.01702 -0.48755 19 1PX 0.02993 0.01603 0.01614 0.36978 -0.01266 20 1PY 0.00610 0.00253 0.48758 0.01452 -0.64804 21 1PZ 0.00068 -0.00266 0.03089 0.24244 -0.01631 22 10 H 1S 0.07759 -0.01991 -0.01954 -0.00768 0.01994 23 11 C 1S 0.00531 -0.00498 -0.00625 0.03932 0.00582 24 1PX 0.02224 -0.00256 -0.01330 0.21622 0.02341 25 1PY 0.00137 -0.00106 0.00011 -0.02913 -0.00579 26 1PZ 0.01235 -0.00025 -0.00548 0.08628 0.01117 27 12 H 1S 0.00105 0.00619 0.00161 -0.00247 0.00098 28 13 H 1S 0.00610 0.00681 0.00203 -0.00865 -0.00213 29 14 C 1S -0.00851 0.00903 -0.00181 0.02102 0.00431 30 1PX -0.05381 -0.00541 -0.00221 -0.00771 0.00047 31 1PY -0.00739 -0.01366 -0.00068 0.02387 0.00601 32 1PZ -0.01923 -0.00214 0.00571 0.00272 0.00784 33 15 H 1S 0.00585 -0.00197 0.00802 0.03160 0.00798 34 16 H 1S 0.00253 -0.00233 0.00072 0.02824 0.00432 16 17 18 19 20 16 1PZ 1.05072 17 8 H 1S -0.56412 0.86250 18 9 C 1S 0.03088 -0.01954 1.10056 19 1PX 0.24242 -0.00764 0.05280 1.00959 20 1PY 0.01674 -0.01995 -0.02894 -0.02691 0.99303 21 1PZ 0.31147 -0.01001 -0.03461 -0.00527 0.02304 22 10 H 1S -0.01000 -0.01510 0.56720 0.42586 -0.37967 23 11 C 1S 0.02948 0.00346 -0.00181 0.02101 -0.00427 24 1PX 0.17260 0.00330 -0.00221 -0.00767 -0.00050 25 1PY -0.02448 -0.00006 0.00068 -0.02389 0.00596 26 1PZ 0.06742 0.00160 0.00571 0.00273 -0.00784 27 12 H 1S -0.00104 0.00308 0.00072 0.02822 -0.00426 28 13 H 1S -0.00719 0.00247 0.00801 0.03161 -0.00792 29 14 C 1S 0.02367 0.00421 -0.00625 0.03934 -0.00575 30 1PX -0.01324 0.02530 -0.01330 0.21612 -0.02300 31 1PY 0.02095 0.00144 -0.00013 0.02950 -0.00577 32 1PZ 0.00324 0.00860 -0.00548 0.08626 -0.01101 33 15 H 1S 0.03353 0.00014 0.00203 -0.00865 0.00211 34 16 H 1S 0.02080 0.00669 0.00161 -0.00247 -0.00099 21 22 23 24 25 21 1PZ 1.05068 22 10 H 1S -0.56413 0.86250 23 11 C 1S 0.02366 0.00421 1.11901 24 1PX -0.01320 0.02531 -0.01107 1.02283 25 1PY -0.02096 -0.00140 -0.05839 0.00965 1.02277 26 1PZ 0.00324 0.00861 -0.00608 -0.03902 0.00811 27 12 H 1S 0.02077 0.00670 0.55445 0.14472 -0.39635 28 13 H 1S 0.03352 0.00015 0.55474 -0.38346 -0.39898 29 14 C 1S 0.02948 0.00346 0.30557 0.07358 0.49438 30 1PX 0.17248 0.00329 0.07438 0.66169 -0.05067 31 1PY 0.02477 0.00007 -0.49427 0.05290 -0.64642 32 1PZ 0.06738 0.00160 0.03022 0.22473 -0.01997 33 15 H 1S -0.00719 0.00247 -0.00971 -0.01901 -0.01502 34 16 H 1S -0.00104 0.00308 -0.00745 -0.01684 -0.01204 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69513 0.85614 28 13 H 1S 0.59516 -0.01059 0.86255 29 14 C 1S 0.03033 -0.00745 -0.00971 1.11901 30 1PX 0.22470 -0.01684 -0.01902 -0.01116 1.02286 31 1PY 0.02022 0.01202 0.01499 0.05837 -0.00965 32 1PZ 0.19351 0.00265 -0.01896 -0.00606 -0.03900 33 15 H 1S -0.01897 0.07692 -0.02605 0.55472 -0.38420 34 16 H 1S 0.00264 -0.02616 0.07692 0.55444 0.14394 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00819 1.11572 33 15 H 1S 0.39820 0.59521 0.86255 34 16 H 1S 0.39671 -0.69510 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98516 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 3 H 1S 0.85080 7 4 C 1S 0.00000 1.12398 8 1PX 0.00000 0.00000 0.98522 9 1PY 0.00000 0.00000 0.00000 1.08812 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 5 H 1S 0.85079 12 6 H 1S 0.00000 0.86534 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00952 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99314 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.05072 17 8 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00959 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99303 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.05068 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02274 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98516 3 1PY 1.08813 4 1PZ 1.07115 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.12398 8 1PX 0.98522 9 1PY 1.08812 10 1PZ 1.07116 11 5 H 1S 0.85079 12 6 H 1S 0.86534 13 7 C 1S 1.10056 14 1PX 1.00952 15 1PY 0.99314 16 1PZ 1.05072 17 8 H 1S 0.86250 18 9 C 1S 1.10056 19 1PX 1.00959 20 1PY 0.99303 21 1PZ 1.05068 22 10 H 1S 0.86250 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02286 31 1PY 1.02274 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268411 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865344 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268473 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850792 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865338 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.153936 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862495 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153871 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862500 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280324 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268411 2 H 0.134656 3 H 0.149203 4 C -0.268473 5 H 0.149208 6 H 0.134662 7 C -0.153936 8 H 0.137505 9 C -0.153871 10 H 0.137500 11 C -0.280330 12 H 0.143857 13 H 0.137449 14 C -0.280324 15 H 0.137448 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015448 4 C 0.015398 7 C -0.016431 9 C -0.016371 11 C 0.000976 14 C 0.000981 APT charges: 1 1 C -0.219674 2 H 0.154930 3 H 0.122221 4 C -0.219813 5 H 0.122236 6 H 0.154924 7 C -0.194461 8 H 0.154284 9 C -0.194276 10 H 0.154262 11 C -0.303739 12 H 0.135700 13 H 0.150694 14 C -0.303770 15 H 0.150697 16 H 0.135709 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057477 4 C 0.057348 7 C -0.040177 9 C -0.040014 11 C -0.017345 14 C -0.017363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0003 Z= 0.1478 Tot= 0.5518 N-N= 1.440464250879D+02 E-N=-2.461429002536D+02 KE=-2.102703959061D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057653 -1.075199 2 O -0.952668 -0.971434 3 O -0.926216 -0.941259 4 O -0.805962 -0.818322 5 O -0.751842 -0.777569 6 O -0.656493 -0.680201 7 O -0.619261 -0.613088 8 O -0.588255 -0.586490 9 O -0.530476 -0.499585 10 O -0.512343 -0.489805 11 O -0.501747 -0.505154 12 O -0.462286 -0.453819 13 O -0.461048 -0.480587 14 O -0.440218 -0.447709 15 O -0.429250 -0.457709 16 O -0.327547 -0.360859 17 O -0.325330 -0.354730 18 V 0.017319 -0.260072 19 V 0.030666 -0.254564 20 V 0.098260 -0.218328 21 V 0.184947 -0.168040 22 V 0.193658 -0.188133 23 V 0.209698 -0.151705 24 V 0.210098 -0.237064 25 V 0.216293 -0.211598 26 V 0.218228 -0.178891 27 V 0.224917 -0.243704 28 V 0.229014 -0.244549 29 V 0.234956 -0.245860 30 V 0.238252 -0.189016 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228606 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102703959061D+01 Exact polarizability: 62.761 -0.005 67.157 -6.715 -0.007 33.559 Approx polarizability: 52.478 -0.006 60.151 -7.644 -0.007 24.972 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 --- -948.6726 -1.9204 -0.9457 -0.1566 -0.0062 3.0890 Low frequencies --- 4.4733 145.0940 200.5227 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5135334 4.9019937 3.6312507 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 -- -948.6726 145.0940 200.5227 Red. masses -- 6.8315 2.0455 4.7262 Frc consts -- 3.6224 0.0254 0.1120 IR Inten -- 15.7319 0.5781 2.1962 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 2 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 3 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 4 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.15 -0.10 5 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 6 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 7 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 8 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 9 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 10 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 13 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 15 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 16 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3156 355.0632 406.8624 Red. masses -- 2.6565 2.7485 2.0296 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4118 0.6347 1.2558 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 2 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 3 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 4 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 5 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.29 0.02 0.13 6 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 7 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 8 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 9 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 10 1 -0.33 -0.04 -0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 13 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 14 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 16 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 7 8 9 A A A Frequencies -- 467.4447 592.4169 661.9989 Red. masses -- 3.6315 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5580 3.2327 5.9943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 3 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 4 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 5 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 6 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 7 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 8 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 9 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 10 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 13 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 16 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9356 796.7781 863.1664 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7720 0.0022 9.0553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 0.32 0.10 0.31 0.40 0.11 0.33 0.00 0.00 0.00 3 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 4 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 5 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 6 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 7 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 8 1 0.28 0.03 0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 9 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 0.01 0.00 0.00 10 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 11 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 13 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 14 6 0.03 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 0.04 -0.01 0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 16 1 -0.01 0.02 0.02 0.03 0.02 0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 897.9618 924.2091 927.0320 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9069 26.7708 0.8792 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 3 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 4 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 5 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 6 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 7 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 8 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 9 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 10 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 16 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.6990 973.5347 1035.6151 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4584 2.0761 0.7634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 2 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 3 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 4 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 5 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 6 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.08 0.27 7 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 8 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 9 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 10 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 16 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8460 1092.2868 1092.6738 Red. masses -- 1.4826 1.2144 1.3302 Frc consts -- 0.9591 0.8537 0.9357 IR Inten -- 10.1491 110.3440 3.1175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.05 0.01 0.04 -0.07 -0.04 -0.04 2 1 -0.39 0.05 0.28 -0.22 -0.04 -0.14 0.35 0.03 0.11 3 1 0.15 -0.31 -0.10 -0.30 -0.04 -0.10 0.36 0.14 0.16 4 6 0.01 0.10 0.04 0.06 -0.02 0.05 0.05 -0.03 0.03 5 1 -0.15 -0.31 0.10 -0.36 0.06 -0.13 -0.29 0.13 -0.14 6 1 0.39 0.05 -0.28 -0.28 0.04 -0.16 -0.29 0.03 -0.08 7 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 0.01 0.01 8 1 -0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 0.07 0.04 9 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 0.02 0.00 10 1 0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 11 6 0.03 0.00 0.01 0.05 -0.01 0.02 0.08 -0.01 0.02 12 1 -0.20 0.04 -0.05 -0.40 0.08 -0.11 -0.30 0.00 -0.06 13 1 -0.13 0.02 -0.08 -0.33 0.08 -0.17 -0.23 0.08 -0.12 14 6 -0.03 0.00 -0.01 0.04 0.01 0.02 -0.09 -0.01 -0.02 15 1 0.13 0.02 0.08 -0.28 -0.07 -0.14 0.29 0.10 0.15 16 1 0.20 0.04 0.05 -0.33 -0.08 -0.10 0.38 0.02 0.08 22 23 24 A A A Frequencies -- 1132.4238 1176.4479 1247.8523 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3245 3.2342 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 2 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 3 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 4 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 5 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 6 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 7 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 8 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 9 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 10 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0822 1306.1365 1324.1669 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1889 0.3238 23.8809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 3 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 4 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 6 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 7 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 9 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2359 1388.7106 1443.9814 Red. masses -- 1.1035 2.1697 3.9006 Frc consts -- 1.1471 2.4653 4.7919 IR Inten -- 9.6750 15.5375 1.3766 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 2 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 3 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 4 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 5 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 6 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 7 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 8 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 9 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 10 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 15 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.9000 1609.7227 2704.6681 Red. masses -- 8.9514 7.0483 1.0872 Frc consts -- 13.6013 10.7605 4.6858 IR Inten -- 1.6013 0.1671 0.7419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 3 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 4 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 5 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 6 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 7 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 8 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 9 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 10 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7057 2711.7405 2735.7934 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4422 10.0168 86.9620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 3 1 -0.18 -0.16 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 4 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 5 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 6 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 7 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 9 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 13 1 0.03 0.04 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 16 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0754 2758.4284 2762.5841 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8925 90.7592 28.1718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 2 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 3 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 4 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 5 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 6 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 7 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 9 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 10 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 13 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 16 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7474 2771.6639 2774.1279 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.0902 24.7764 140.8990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 2 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 3 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 4 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 5 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 6 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 7 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.34 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 9 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 11 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 0.07 -0.22 -0.37 13 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 14 6 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.07 0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 16 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 410.25125 466.80887 734.94779 X 0.99964 -0.00037 -0.02685 Y 0.00037 1.00000 -0.00003 Z 0.02685 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18554 0.11785 Rotational constants (GHZ): 4.39911 3.86612 2.45560 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.7 (Joules/Mol) 81.09339 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.76 288.51 391.80 510.86 585.38 (Kelvin) 672.55 852.35 952.47 1025.75 1146.38 1241.90 1291.97 1329.73 1333.79 1373.60 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.24 1905.18 1911.03 1998.04 2077.56 2310.53 2316.03 3891.41 3897.22 3901.58 3936.19 3959.62 3968.76 3974.74 3976.41 3987.80 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129085D-45 -45.889123 -105.663610 Total V=0 0.357005D+14 13.552674 31.206186 Vib (Bot) 0.328860D-58 -58.482989 -134.662059 Vib (Bot) 1 0.139945D+01 0.145957 0.336079 Vib (Bot) 2 0.994179D+00 -0.002535 -0.005838 Vib (Bot) 3 0.708856D+00 -0.149442 -0.344102 Vib (Bot) 4 0.517909D+00 -0.285747 -0.657956 Vib (Bot) 5 0.435864D+00 -0.360649 -0.830425 Vib (Bot) 6 0.361619D+00 -0.441749 -1.017164 Vib (Bot) 7 0.254016D+00 -0.595140 -1.370360 Vib (V=0) 0.909511D+01 0.958808 2.207736 Vib (V=0) 1 0.198609D+01 0.297999 0.686167 Vib (V=0) 2 0.161283D+01 0.207589 0.477991 Vib (V=0) 3 0.136745D+01 0.135913 0.312951 Vib (V=0) 4 0.121988D+01 0.086318 0.198754 Vib (V=0) 5 0.116331D+01 0.065695 0.151268 Vib (V=0) 6 0.111706D+01 0.048078 0.110704 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128069 11.807816 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008865 0.000003797 0.000001929 2 1 -0.000000347 -0.000001341 -0.000000392 3 1 0.000000070 -0.000001482 -0.000002080 4 6 0.000001578 0.000004518 -0.000003821 5 1 -0.000001807 -0.000000765 -0.000001548 6 1 -0.000002095 0.000001133 0.000000739 7 6 -0.000007072 0.000004429 0.000003313 8 1 -0.000000585 -0.000000003 -0.000000347 9 6 -0.000001093 -0.000006755 0.000002689 10 1 -0.000000489 -0.000000105 -0.000000596 11 6 -0.000001157 0.000007519 0.000002737 12 1 0.000000574 0.000000073 0.000001722 13 1 0.000001118 0.000000319 -0.000001344 14 6 -0.000000952 -0.000010885 -0.000003823 15 1 0.000001869 0.000000434 -0.000000048 16 1 0.000001523 -0.000000886 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010885 RMS 0.000003242 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013035 RMS 0.000003825 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.43069 0.00307 0.01096 0.01112 0.01796 Eigenvalues --- 0.02013 0.02663 0.02920 0.03337 0.03571 Eigenvalues --- 0.04012 0.04124 0.04225 0.04965 0.05824 Eigenvalues --- 0.07336 0.07603 0.08612 0.09278 0.10522 Eigenvalues --- 0.11051 0.11278 0.11528 0.12836 0.14568 Eigenvalues --- 0.22760 0.24307 0.25895 0.25983 0.26373 Eigenvalues --- 0.26601 0.26968 0.27405 0.27521 0.27832 Eigenvalues --- 0.28857 0.29563 0.42534 0.57635 0.64848 Eigenvalues --- 0.76642 0.94413 Eigenvectors required to have negative eigenvalues: R4 R13 R7 R9 A6 1 -0.47246 0.30738 0.26635 -0.25723 -0.24046 A11 A3 D6 D16 R3 1 -0.21667 0.20830 0.20655 -0.19670 0.16716 Angle between quadratic step and forces= 76.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R2 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R3 2.60740 -0.00001 0.00000 -0.00002 -0.00002 2.60738 R4 3.99602 0.00000 0.00000 0.00024 0.00024 3.99626 R5 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.60737 -0.00001 0.00000 0.00001 0.00001 2.60738 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.66660 0.00000 0.00000 0.00001 0.00001 2.66661 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R12 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.61115 -0.00001 0.00000 -0.00001 -0.00001 2.61114 R14 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A2 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A3 1.78133 0.00001 0.00000 0.00002 0.00002 1.78134 A4 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A5 1.52543 0.00000 0.00000 -0.00006 -0.00006 1.52537 A6 1.74410 -0.00001 0.00000 -0.00009 -0.00009 1.74401 A7 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A8 2.12522 0.00000 0.00000 -0.00002 -0.00002 2.12521 A9 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A10 2.09685 0.00001 0.00000 0.00001 0.00001 2.09686 A11 2.10685 -0.00001 0.00000 -0.00001 -0.00001 2.10684 A12 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A13 2.10686 -0.00001 0.00000 -0.00002 -0.00002 2.10684 A14 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A15 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A16 1.99328 0.00000 0.00000 -0.00003 -0.00003 1.99325 A17 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A18 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A19 1.91791 -0.00001 0.00000 -0.00001 -0.00001 1.91790 A20 1.56409 0.00000 0.00000 -0.00008 -0.00008 1.56401 A21 1.57212 0.00000 0.00000 -0.00004 -0.00004 1.57209 A22 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A23 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A24 1.99323 0.00000 0.00000 0.00002 0.00002 1.99325 D1 -0.01225 0.00000 0.00000 0.00006 0.00006 -0.01219 D2 -2.97165 0.00001 0.00000 0.00005 0.00005 -2.97159 D3 -2.73943 0.00000 0.00000 -0.00010 -0.00010 -2.73953 D4 0.58436 0.00000 0.00000 -0.00011 -0.00011 0.58425 D5 1.91868 0.00001 0.00000 0.00003 0.00003 1.91871 D6 -1.04071 0.00001 0.00000 0.00002 0.00002 -1.04069 D7 3.08777 0.00000 0.00000 0.00009 0.00009 3.08785 D8 -1.04979 0.00000 0.00000 0.00008 0.00008 -1.04971 D9 0.94344 0.00000 0.00000 0.00010 0.00010 0.94354 D10 -1.21718 0.00000 0.00000 0.00009 0.00009 -1.21709 D11 0.92845 0.00000 0.00000 0.00008 0.00008 0.92854 D12 2.92168 0.00000 0.00000 0.00010 0.00010 2.92179 D13 0.90874 0.00000 0.00000 0.00008 0.00008 0.90882 D14 3.05437 0.00000 0.00000 0.00008 0.00008 3.05445 D15 -1.23559 0.00000 0.00000 0.00009 0.00009 -1.23549 D16 -0.58419 0.00000 0.00000 -0.00006 -0.00006 -0.58425 D17 2.73956 0.00000 0.00000 -0.00003 -0.00003 2.73953 D18 2.97154 0.00000 0.00000 0.00006 0.00006 2.97159 D19 0.01211 0.00000 0.00000 0.00008 0.00008 0.01219 D20 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D21 2.96260 0.00000 0.00000 0.00001 0.00001 2.96261 D22 -2.96264 0.00001 0.00000 0.00003 0.00003 -2.96261 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -1.78834 0.00000 0.00000 -0.00013 -0.00013 -1.78847 D25 2.71433 0.00000 0.00000 -0.00004 -0.00004 2.71429 D26 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D27 1.78040 0.00000 0.00000 0.00002 0.00002 1.78043 D28 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D29 -2.71426 0.00000 0.00000 -0.00003 -0.00003 -2.71429 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.951378D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(4,9) 1.3798 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3653 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9571 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0625 -DE/DX = 0.0 ! ! A4 A(3,1,7) 121.7649 -DE/DX = 0.0 ! ! A5 A(3,1,14) 87.401 -DE/DX = 0.0 ! ! A6 A(7,1,14) 99.9295 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.3676 -DE/DX = 0.0 ! ! A8 A(5,4,9) 121.7663 -DE/DX = 0.0 ! ! A9 A(6,4,9) 120.9586 -DE/DX = 0.0 ! ! A10 A(1,7,8) 120.1406 -DE/DX = 0.0 ! ! A11 A(1,7,9) 120.7136 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.3416 -DE/DX = 0.0 ! ! A13 A(4,9,7) 120.7143 -DE/DX = 0.0 ! ! A14 A(4,9,10) 120.1405 -DE/DX = 0.0 ! ! A15 A(7,9,10) 118.3413 -DE/DX = 0.0 ! ! A16 A(12,11,13) 114.2062 -DE/DX = 0.0 ! ! A17 A(12,11,14) 120.6509 -DE/DX = 0.0 ! ! A18 A(13,11,14) 120.9021 -DE/DX = 0.0 ! ! A19 A(1,14,11) 109.8882 -DE/DX = 0.0 ! ! A20 A(1,14,15) 89.6155 -DE/DX = 0.0 ! ! A21 A(1,14,16) 90.0759 -DE/DX = 0.0 ! ! A22 A(11,14,15) 120.9 -DE/DX = 0.0 ! ! A23 A(11,14,16) 120.6496 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.2036 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -0.7021 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) -170.2628 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -156.958 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 33.4812 -DE/DX = 0.0 ! ! D5 D(14,1,7,8) 109.9324 -DE/DX = 0.0 ! ! D6 D(14,1,7,9) -59.6284 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 176.916 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -60.1483 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 54.0553 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -69.7392 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 53.1965 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 167.4001 -DE/DX = 0.0 ! ! D13 D(7,1,14,11) 52.0668 -DE/DX = 0.0 ! ! D14 D(7,1,14,15) 175.0025 -DE/DX = 0.0 ! ! D15 D(7,1,14,16) -70.7939 -DE/DX = 0.0 ! ! D16 D(5,4,9,7) -33.4717 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 156.9655 -DE/DX = 0.0 ! ! D18 D(6,4,9,7) 170.2564 -DE/DX = 0.0 ! ! D19 D(6,4,9,10) 0.6937 -DE/DX = 0.0 ! ! D20 D(1,7,9,4) -0.0022 -DE/DX = 0.0 ! ! D21 D(1,7,9,10) 169.7445 -DE/DX = 0.0 ! ! D22 D(8,7,9,4) -169.7469 -DE/DX = 0.0 ! ! D23 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D24 D(12,11,14,1) -102.4641 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) 155.5194 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 0.0105 -DE/DX = 0.0 ! ! D27 D(13,11,14,1) 102.0096 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -0.0069 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) -155.5158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C6H10|FM1914|31-Jan-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.1146203872,1.4495416118,0.5317944175|H,-0.58 23366128,2.4207861561,0.4396421938|H,-0.2822502078,0.9807574373,1.4964 639429|C,0.8344578007,-1.2061657925,0.4878461905|H,0.4177696031,-0.978 2821913,1.4639951528|H,1.086987077,-2.250681256,0.3622701914|C,0.94768 57321,1.0940451788,-0.2737551531|H,1.3217475979,1.7895483886,-1.024575 4434|C,1.4224825822,-0.2346005289,-0.2957518096|H,2.1446544142,-0.5132 27699,-1.0627061568|C,-1.1406877658,-1.1352723234,-0.264885142|H,-0.80 54316968,-1.5866256852,-1.1908875113|H,-1.4463876593,-1.8476730145,0.4 91075481|C,-1.6055332544,0.1657709996,-0.2432272371|H,-2.2854815703,0. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 13:29:54 2017.