Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11216. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 1\optimised produ cts- PM^.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41463 0.09406 0.31829 H 1.42365 0.10699 1.42905 H 2.47454 0.12711 0.00421 C 0.66921 1.30117 -0.16984 H 1.26486 2.14241 -0.50633 C -0.66845 1.30154 -0.16989 H -1.26361 2.14311 -0.50644 C -1.4146 0.09487 0.31821 H -2.47445 0.12849 0.00399 H -1.42377 0.10791 1.42897 C -0.77072 -1.2141 -0.17546 H -1.14262 -2.05259 0.44203 H -1.12568 -1.41415 -1.20541 C 0.77004 -1.21447 -0.17562 H 1.12471 -1.41439 -1.2057 H 1.14167 -2.05332 0.44155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3377 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0843 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.106 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1076 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0112 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6619 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5098 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0828 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.599 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 111.7971 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.887 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8064 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3062 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.3059 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.8072 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8865 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 111.0822 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 108.6605 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 111.8005 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0108 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.5984 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.509 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 108.9594 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 108.5181 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 114.7296 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9341 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.646 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.6834 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 114.7282 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.5178 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.9604 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.6837 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6462 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9344 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 100.3699 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -79.4235 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -15.876 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.3306 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -138.652 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 41.5546 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 81.152 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -157.0991 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -42.1883 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -162.9494 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -41.2005 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 73.7103 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -39.3325 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 82.4164 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -162.6728 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.7796 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0022 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -179.7773 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -164.3277 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 79.428 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) -41.5504 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 15.8809 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -100.3634 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 138.6582 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 162.6496 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -82.4402 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 39.3093 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -73.7323 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 41.1778 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 162.9273 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 42.165 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 157.0752 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -81.1753 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.016 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -121.6425 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 122.9886 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -122.9563 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 115.3853 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0164 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 121.6755 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.017 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -115.3519 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414628 0.094061 0.318286 2 1 0 1.423651 0.106988 1.429051 3 1 0 2.474539 0.127105 0.004210 4 6 0 0.669206 1.301167 -0.169838 5 1 0 1.264862 2.142411 -0.506333 6 6 0 -0.668449 1.301537 -0.169894 7 1 0 -1.263606 2.143114 -0.506441 8 6 0 -1.414598 0.094873 0.318209 9 1 0 -2.474449 0.128491 0.003987 10 1 0 -1.423770 0.107913 1.428974 11 6 0 -0.770715 -1.214097 -0.175462 12 1 0 -1.142616 -2.052591 0.442029 13 1 0 -1.125681 -1.414147 -1.205410 14 6 0 0.770044 -1.214470 -0.175621 15 1 0 1.124708 -1.414386 -1.205701 16 1 0 1.141668 -2.053319 0.441552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110877 0.000000 3 H 1.105960 1.770577 0.000000 4 C 1.500341 2.133471 2.160542 0.000000 5 H 2.213180 2.813160 2.405292 1.084309 0.000000 6 C 2.456731 2.891445 3.359758 1.337655 2.134936 7 H 3.471560 3.887581 4.277708 2.134933 2.528468 8 C 2.829226 3.047913 3.901925 2.456741 3.471568 9 H 3.901908 4.150476 4.948988 3.359755 4.277703 10 H 3.048003 2.847421 4.150558 2.891471 3.887588 11 C 2.594376 3.022411 3.516074 2.898268 3.939441 12 H 3.341096 3.496244 4.245771 3.860670 4.928832 13 H 3.324080 3.969046 4.098807 3.415693 4.341948 14 C 1.540028 2.179088 2.176572 2.517664 3.409232 15 H 2.163794 3.057101 2.379522 2.941891 3.627611 16 H 2.168166 2.391986 2.592694 3.442324 4.303233 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500340 2.213174 0.000000 9 H 2.160534 2.405282 1.105961 0.000000 10 H 2.133454 2.813099 1.110879 1.770576 0.000000 11 C 2.517718 3.409304 1.540032 2.176569 2.179084 12 H 3.442304 4.303275 2.168158 2.592832 2.391837 13 H 2.942158 3.627904 2.163800 2.379401 3.057042 14 C 2.898204 3.939358 2.594399 3.516040 3.022622 15 H 3.415340 4.341522 3.323889 4.098505 3.969086 16 H 3.860758 4.928903 3.341323 4.245946 3.496770 11 12 13 14 15 11 C 0.000000 12 H 1.105748 0.000000 13 H 1.107616 1.766905 0.000000 14 C 1.540759 2.177661 2.166589 0.000000 15 H 2.166596 2.874557 2.250389 1.107618 0.000000 16 H 2.177661 2.284284 2.874351 1.105746 1.766908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414627 0.094069 0.318286 2 1 0 1.423650 0.106996 1.429051 3 1 0 2.474538 0.127119 0.004210 4 6 0 0.669198 1.301171 -0.169838 5 1 0 1.264849 2.142418 -0.506333 6 6 0 -0.668457 1.301533 -0.169894 7 1 0 -1.263619 2.143107 -0.506441 8 6 0 -1.414599 0.094865 0.318209 9 1 0 -2.474450 0.128476 0.003987 10 1 0 -1.423771 0.107905 1.428974 11 6 0 -0.770708 -1.214102 -0.175462 12 1 0 -1.142604 -2.052598 0.442029 13 1 0 -1.125673 -1.414154 -1.205410 14 6 0 0.770051 -1.214466 -0.175621 15 1 0 1.124716 -1.414380 -1.205701 16 1 0 1.141680 -2.053312 0.441552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088567 4.6008598 2.5802392 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.673258379904 0.177764932367 0.601473454094 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 2.690309236173 0.202193521640 2.700515102088 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 4.676199530519 0.240220736999 0.007955829181 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 1.264601628158 2.458856461240 -0.320947224795 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 2.390219055867 4.048583804187 -0.956830619880 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 C6 Shell 6 SP 6 bf 12 - 15 -1.263199986166 2.459540901183 -0.321053049458 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 H7 Shell 7 S 6 bf 16 - 16 -2.387893007574 4.049884384357 -0.957034710303 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 C8 Shell 8 SP 6 bf 17 - 20 -2.673203937004 0.179268174337 0.601327945181 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 H9 Shell 9 S 6 bf 21 - 21 -4.676032439551 0.242785293836 0.007534420254 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 H10 Shell 10 S 6 bf 22 - 22 -2.690536648968 0.203910101912 2.700369593176 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 -1.456426963168 -2.294319537641 -0.331575044566 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 -2.159208750361 -3.878847664970 0.835313834955 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 -2.127213282434 -2.672363166958 -2.277894695680 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 1.455185587677 -2.295007405859 -0.331875511022 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 2.125405622589 -2.672789982326 -2.278444605984 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 2.157462427330 -3.880198182444 0.834412435590 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4657065835 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) = -0.178023428069E-02 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.75D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.87D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.60D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.19D-06 Max=4.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.98D-07 Max=3.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.18D-07 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.55D-08 Max=8.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=9.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35647 -0.46430 0.01529 0.36647 0.07362 2 1PX -0.09267 -0.02195 -0.02413 0.11416 0.00745 3 1PY -0.00579 0.00879 0.18618 0.01409 0.27942 4 1PZ -0.03728 0.02468 -0.00128 0.08374 0.01302 5 2 H 1S 0.14654 -0.19400 0.00658 0.21341 0.04099 6 3 H 1S 0.12784 -0.22541 -0.00169 0.21369 0.04000 7 4 C 1S 0.35188 -0.19883 0.43322 -0.20257 0.28112 8 1PX -0.07197 -0.15571 -0.13512 0.20378 0.20603 9 1PY -0.09511 0.07846 0.05045 -0.16650 0.01365 10 1PZ 0.02966 -0.02936 0.00070 0.09574 0.01263 11 5 H 1S 0.10934 -0.10023 0.18333 -0.11819 0.20148 12 6 C 1S 0.35188 0.19875 0.43326 -0.20259 -0.28109 13 1PX 0.07191 -0.15579 0.13511 -0.20387 0.20605 14 1PY -0.09514 -0.07838 0.05036 -0.16639 -0.01374 15 1PZ 0.02966 0.02936 0.00072 0.09572 -0.01261 16 7 H 1S 0.10934 0.10020 0.18335 -0.11820 -0.20147 17 8 C 1S 0.35646 0.46431 0.01539 0.36645 -0.07364 18 1PX 0.09267 -0.02196 0.02423 -0.11416 0.00730 19 1PY -0.00584 -0.00881 0.18617 0.01414 -0.27944 20 1PZ -0.03726 -0.02467 -0.00130 0.08372 -0.01298 21 9 H 1S 0.12784 0.22542 -0.00165 0.21367 -0.04002 22 10 H 1S 0.14654 0.19402 0.00662 0.21340 -0.04099 23 11 C 1S 0.35635 0.24380 -0.38379 -0.19727 0.34951 24 1PX 0.04849 -0.14706 -0.07130 -0.14545 -0.18699 25 1PY 0.07673 0.07748 0.06885 0.15988 -0.06294 26 1PZ 0.02012 0.02737 0.00588 0.09191 -0.00551 27 12 H 1S 0.13565 0.11430 -0.18865 -0.10173 0.22130 28 13 H 1S 0.14209 0.11450 -0.17205 -0.12809 0.20122 29 14 C 1S 0.35636 -0.24372 -0.38383 -0.19729 -0.34951 30 1PX -0.04845 -0.14711 0.07131 0.14553 -0.18696 31 1PY 0.07675 -0.07742 0.06880 0.15980 0.06301 32 1PZ 0.02015 -0.02738 0.00586 0.09191 0.00557 33 15 H 1S 0.14210 -0.11446 -0.17206 -0.12810 -0.20122 34 16 H 1S 0.13565 -0.11427 -0.18868 -0.10175 -0.22130 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.21253 0.02346 -0.01951 -0.01642 -0.03687 2 1PX -0.12815 0.33692 0.01076 -0.03936 -0.25708 3 1PY 0.06623 0.00951 -0.06075 0.39729 0.00591 4 1PZ -0.22495 -0.06060 0.30966 0.14638 0.37338 5 2 H 1S -0.24229 -0.02471 0.20183 0.10225 0.25024 6 3 H 1S -0.13694 0.23887 -0.06267 -0.05724 -0.28491 7 4 C 1S 0.26386 0.02190 0.01154 0.01732 0.08311 8 1PX 0.17557 0.23109 -0.07564 0.28005 0.03420 9 1PY 0.11917 0.29516 0.19259 -0.08334 0.07503 10 1PZ -0.07910 -0.13938 0.07338 0.21882 0.04502 11 5 H 1S 0.27123 0.27287 0.06116 0.02870 0.09390 12 6 C 1S -0.26386 0.02202 0.01141 0.01727 -0.08312 13 1PX 0.17536 -0.23099 0.07582 -0.28009 0.03449 14 1PY -0.11924 0.29534 0.19248 -0.08325 -0.07498 15 1PZ 0.07902 -0.13944 0.07345 0.21879 -0.04505 16 7 H 1S -0.27115 0.27299 0.06101 0.02863 -0.09400 17 8 C 1S 0.21256 0.02335 -0.01940 -0.01640 0.03689 18 1PX -0.12836 -0.33684 -0.01087 0.03949 -0.25714 19 1PY -0.06611 0.00972 -0.06069 0.39728 -0.00600 20 1PZ 0.22475 -0.06073 0.30985 0.14618 -0.37334 21 9 H 1S 0.13708 0.23880 -0.06263 -0.05714 0.28498 22 10 H 1S 0.24217 -0.02482 0.20200 0.10215 -0.25018 23 11 C 1S -0.18457 -0.00167 0.00420 -0.00726 -0.05840 24 1PX 0.07743 -0.16902 0.01288 0.28520 0.00058 25 1PY 0.10953 -0.16953 -0.20865 -0.24027 0.13719 26 1PZ 0.11166 -0.10109 0.38369 -0.16284 -0.22345 27 12 H 1S -0.11736 0.08625 0.25480 -0.00698 -0.20355 28 13 H 1S -0.18227 0.12101 -0.21745 0.07191 0.10557 29 14 C 1S 0.18456 -0.00175 0.00431 -0.00724 0.05837 30 1PX 0.07748 0.16889 -0.01286 -0.28534 0.00067 31 1PY -0.10949 -0.16956 -0.20875 -0.24018 -0.13720 32 1PZ -0.11196 -0.10105 0.38359 -0.16274 0.22343 33 15 H 1S 0.18244 0.12088 -0.21736 0.07185 -0.10557 34 16 H 1S 0.11728 0.08624 0.25484 -0.00686 0.20354 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S 0.01328 -0.09727 0.00590 0.02359 -0.00277 2 1PX -0.13178 0.43202 -0.00086 -0.02620 -0.32958 3 1PY -0.06223 -0.00558 -0.17506 -0.34461 -0.03034 4 1PZ -0.11128 0.13579 0.31434 -0.17283 0.03542 5 2 H 1S -0.07744 0.05464 0.24648 -0.13167 0.02969 6 3 H 1S -0.06480 0.24175 -0.06884 0.02376 -0.27712 7 4 C 1S -0.02868 -0.03643 -0.06266 0.01256 0.01289 8 1PX 0.34779 0.00356 -0.09851 0.00091 0.26340 9 1PY 0.10831 0.27834 0.28673 0.15492 0.01538 10 1PZ -0.15627 -0.08457 0.05331 -0.12732 0.08845 11 5 H 1S 0.23086 0.17450 0.07918 0.14805 0.12169 12 6 C 1S -0.02872 0.03643 -0.06264 -0.01259 0.01288 13 1PX -0.34770 0.00342 0.09865 0.00120 -0.26340 14 1PY 0.10847 -0.27830 0.28676 -0.15490 0.01528 15 1PZ -0.15631 0.08456 0.05329 0.12722 0.08860 16 7 H 1S 0.23082 -0.17449 0.07925 -0.14821 0.12146 17 8 C 1S 0.01329 0.09729 0.00588 -0.02357 -0.00280 18 1PX 0.13161 0.43203 0.00076 -0.02645 0.32953 19 1PY -0.06229 0.00526 -0.17511 0.34463 -0.03005 20 1PZ -0.11141 -0.13575 0.31441 0.17278 0.03561 21 9 H 1S -0.06466 -0.24174 -0.06889 -0.02341 -0.27713 22 10 H 1S -0.07754 -0.05465 0.24650 0.13166 0.02980 23 11 C 1S 0.07630 0.04095 0.02846 -0.00108 -0.01845 24 1PX 0.29993 0.00493 0.10524 0.02853 -0.44145 25 1PY 0.24694 0.27685 0.20705 -0.24336 0.03263 26 1PZ 0.19550 -0.04925 -0.25161 -0.34972 -0.02833 27 12 H 1S -0.09555 -0.16306 -0.24673 -0.01688 0.08093 28 13 H 1S -0.20170 0.01622 0.14490 0.29546 0.12463 29 14 C 1S 0.07632 -0.04094 0.02847 0.00111 -0.01845 30 1PX -0.29977 0.00474 -0.10520 0.02806 0.44150 31 1PY 0.24706 -0.27679 0.20714 0.24331 0.03271 32 1PZ 0.19561 0.04921 -0.25167 0.34974 -0.02787 33 15 H 1S -0.20167 -0.01627 0.14501 -0.29558 0.12418 34 16 H 1S -0.09557 0.16303 -0.24678 0.01665 0.08101 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.01461 -0.00831 -0.01452 -0.06337 -0.08405 2 1PX -0.01006 0.04316 0.01589 0.05882 0.19132 3 1PY -0.24044 -0.04445 0.01454 0.47982 0.04916 4 1PZ 0.20880 -0.18216 -0.00402 0.04526 0.08191 5 2 H 1S 0.16774 -0.18435 -0.11201 -0.00162 -0.01456 6 3 H 1S -0.07312 0.08338 0.03463 -0.01505 -0.15981 7 4 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05216 8 1PX -0.02382 -0.01121 0.00161 -0.07907 0.13538 9 1PY 0.25937 0.22783 0.25099 0.19630 -0.09414 10 1PZ -0.08385 0.59320 0.64115 -0.10659 -0.01804 11 5 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07465 12 6 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05221 13 1PX -0.02394 0.01128 0.00152 0.07919 0.13546 14 1PY -0.25936 0.22783 -0.25100 0.19627 0.09412 15 1PZ 0.08383 0.59320 -0.64115 -0.10658 0.01804 16 7 H 1S -0.18530 -0.01127 0.00542 -0.13016 0.07465 17 8 C 1S 0.01460 -0.00831 0.01451 -0.06337 0.08413 18 1PX -0.00996 -0.04317 0.01588 -0.05855 0.19140 19 1PY 0.24046 -0.04443 -0.01455 0.47984 -0.04934 20 1PZ -0.20880 -0.18217 0.00403 0.04520 -0.08198 21 9 H 1S 0.07315 0.08339 -0.03464 -0.01503 0.15981 22 10 H 1S -0.16772 -0.18436 0.11202 -0.00162 0.01463 23 11 C 1S -0.00985 0.05004 -0.03814 0.11923 0.14087 24 1PX 0.01342 -0.00326 0.05049 -0.10672 0.59158 25 1PY -0.24075 0.10044 -0.07815 0.34721 -0.08221 26 1PZ 0.27835 0.05949 -0.03007 0.12194 -0.02999 27 12 H 1S 0.28520 -0.01135 0.01891 0.11493 0.07037 28 13 H 1S -0.19557 -0.04042 0.00772 0.07916 0.05658 29 14 C 1S 0.00984 0.05004 0.03815 0.11919 -0.14093 30 1PX 0.01355 0.00333 0.05054 0.10704 0.59158 31 1PY 0.24076 0.10045 0.07812 0.34714 0.08180 32 1PZ -0.27835 0.05949 0.03009 0.12200 0.02985 33 15 H 1S 0.19564 -0.04040 -0.00771 0.07911 -0.05660 34 16 H 1S -0.28517 -0.01138 -0.01892 0.11495 -0.07040 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S 0.24777 0.01602 -0.17356 0.05482 0.03041 2 1PX -0.31418 0.02018 0.25490 -0.20015 0.20704 3 1PY 0.08685 -0.48036 0.00027 0.04203 0.00583 4 1PZ -0.27831 0.00221 0.22550 0.12351 -0.31964 5 2 H 1S 0.12122 -0.01616 -0.11442 -0.18832 0.31382 6 3 H 1S 0.03528 -0.02094 -0.04012 0.19854 -0.32305 7 4 C 1S -0.17021 0.15860 0.07397 -0.05219 -0.11733 8 1PX -0.12871 0.20201 0.29179 -0.03367 0.18294 9 1PY 0.31417 -0.19917 -0.14511 0.05140 0.09988 10 1PZ -0.09558 0.13981 -0.00372 -0.03644 0.03568 11 5 H 1S -0.08691 -0.05464 -0.13786 0.00771 -0.06891 12 6 C 1S -0.17017 -0.15862 -0.07400 -0.05217 0.11730 13 1PX 0.12880 0.20214 0.29189 0.03368 0.18291 14 1PY 0.31403 0.19910 0.14500 0.05134 -0.10004 15 1PZ -0.09556 -0.13981 0.00372 -0.03648 -0.03565 16 7 H 1S -0.08695 0.05461 0.13784 0.00770 0.06898 17 8 C 1S 0.24774 -0.01599 0.17359 0.05478 -0.03046 18 1PX 0.31418 0.02048 0.25498 0.20018 0.20702 19 1PY 0.08658 0.48036 -0.00038 0.04198 -0.00593 20 1PZ -0.27825 -0.00231 -0.22546 0.12373 0.31973 21 9 H 1S 0.03522 0.02094 0.04015 0.19866 0.32313 22 10 H 1S 0.12122 0.01620 0.11438 -0.18850 -0.31383 23 11 C 1S -0.09821 0.15220 -0.24525 -0.02915 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0.06021 0.31485 -0.10113 28 13 H 1S -0.08796 0.18175 0.21537 -0.19381 -0.07928 29 14 C 1S -0.08496 0.01243 -0.12977 0.06824 0.09917 30 1PX -0.02648 0.01264 -0.06039 0.00881 0.04589 31 1PY 0.12491 0.17357 0.07200 -0.15194 -0.06952 32 1PZ -0.17994 -0.21389 0.14114 0.31322 -0.00802 33 15 H 1S -0.08797 -0.18171 0.21402 0.19521 -0.07927 34 16 H 1S 0.26099 0.21140 0.06228 -0.31446 -0.10100 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.05612 -0.21848 -0.07616 0.33558 2 1PX -0.25470 -0.09335 0.07605 0.11380 3 1PY 0.03710 0.10031 0.04182 0.02313 4 1PZ 0.04039 -0.02427 0.00442 0.12162 5 2 H 1S 0.00133 0.15657 0.05145 -0.29519 6 3 H 1S 0.24330 0.19994 -0.00379 -0.24024 7 4 C 1S -0.15731 -0.03328 -0.01343 0.18141 8 1PX 0.37835 -0.02139 -0.12916 -0.11787 9 1PY 0.23046 -0.04784 -0.17773 0.23117 10 1PZ -0.10213 0.00957 0.05942 -0.11382 11 5 H 1S -0.24737 0.06079 0.19736 -0.23398 12 6 C 1S 0.15732 -0.03324 0.01341 -0.18141 13 1PX 0.37821 0.02149 -0.12904 -0.11801 14 1PY -0.23064 -0.04790 0.17778 -0.23110 15 1PZ 0.10215 0.00960 -0.05943 0.11380 16 7 H 1S 0.24734 0.06087 -0.19732 0.23397 17 8 C 1S 0.05623 -0.21846 0.07616 -0.33554 18 1PX -0.25475 0.09333 0.07601 0.11379 19 1PY -0.03698 0.10027 -0.04183 -0.02320 20 1PZ -0.04037 -0.02431 -0.00439 -0.12158 21 9 H 1S -0.24339 0.19986 0.00378 0.24022 22 10 H 1S -0.00144 0.15659 -0.05147 0.29514 23 11 C 1S -0.10525 0.34453 -0.38804 -0.08176 24 1PX 0.07544 -0.21057 0.03849 -0.04314 25 1PY 0.08588 -0.10836 0.14608 0.10585 26 1PZ 0.10470 -0.04372 0.09327 0.09958 27 12 H 1S 0.08583 -0.30003 0.29647 0.04662 28 13 H 1S 0.18621 -0.30679 0.35069 0.12043 29 14 C 1S 0.10520 0.34447 0.38813 0.08181 30 1PX 0.07534 0.21052 0.03846 -0.04319 31 1PY -0.08589 -0.10840 -0.14611 -0.10583 32 1PZ -0.10472 -0.04384 -0.09334 -0.09960 33 15 H 1S -0.18616 -0.30679 -0.35078 -0.12047 34 16 H 1S -0.08581 -0.29995 -0.29654 -0.04666 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.04106 1.07143 3 1PY -0.00490 0.00384 0.98622 4 1PZ 0.02502 -0.04291 -0.00279 1.11545 5 2 H 1S 0.50143 -0.02132 0.00078 0.84195 0.85915 6 3 H 1S 0.51152 0.79755 0.02513 -0.27145 0.01888 7 4 C 1S 0.22991 -0.24845 0.37789 -0.16561 0.00336 8 1PX 0.20313 -0.11683 0.31544 -0.13469 -0.00173 9 1PY -0.35830 0.32205 -0.41279 0.24942 0.01643 10 1PZ 0.13321 -0.12536 0.23322 0.05278 0.03729 11 5 H 1S -0.01888 0.01355 -0.02382 0.01790 0.02895 12 6 C 1S -0.00181 0.01015 -0.00054 -0.00515 0.00113 13 1PX -0.00741 0.01831 -0.02202 0.00480 0.00492 14 1PY 0.00462 0.01265 0.00502 -0.02456 -0.03779 15 1PZ -0.01142 0.00677 -0.01795 -0.05535 -0.10152 16 7 H 1S 0.04484 -0.04394 0.06672 -0.02622 0.00243 17 8 C 1S -0.02937 0.02117 0.00264 0.01226 0.00348 18 1PX -0.02117 0.01070 0.00007 0.01696 0.00802 19 1PY 0.00266 -0.00010 -0.05052 -0.00203 0.00100 20 1PZ 0.01226 -0.01696 -0.00202 -0.01505 0.00666 21 9 H 1S 0.01014 -0.00499 -0.00097 -0.00292 -0.00153 22 10 H 1S 0.00348 -0.00802 0.00101 0.00666 0.02292 23 11 C 1S -0.00054 0.01077 -0.00220 -0.00862 -0.00612 24 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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 7 H 1S 0.86557 17 8 C 1S 0.00000 1.08169 18 1PX 0.00000 0.00000 1.07142 19 1PY 0.00000 0.00000 0.00000 0.98622 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11547 21 9 H 1S 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 9 H 1S 0.87131 22 10 H 1S 0.00000 0.85915 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99639 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03162 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 1.12819 27 12 H 1S 0.00000 0.87780 28 13 H 1S 0.00000 0.00000 0.87183 29 14 C 1S 0.00000 0.00000 0.00000 1.08719 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99635 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 1.03166 32 1PZ 0.00000 1.12818 33 15 H 1S 0.00000 0.00000 0.87182 34 16 H 1S 0.00000 0.00000 0.00000 0.87780 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07143 3 1PY 0.98622 4 1PZ 1.11545 5 2 H 1S 0.85915 6 3 H 1S 0.87131 7 4 C 1S 1.11047 8 1PX 1.00390 9 1PY 1.02296 10 1PZ 1.01884 11 5 H 1S 0.86557 12 6 C 1S 1.11047 13 1PX 1.00387 14 1PY 1.02299 15 1PZ 1.01883 16 7 H 1S 0.86557 17 8 C 1S 1.08169 18 1PX 1.07142 19 1PY 0.98622 20 1PZ 1.11547 21 9 H 1S 0.87131 22 10 H 1S 0.85915 23 11 C 1S 1.08719 24 1PX 0.99639 25 1PY 1.03162 26 1PZ 1.12819 27 12 H 1S 0.87780 28 13 H 1S 0.87183 29 14 C 1S 1.08719 30 1PX 0.99635 31 1PY 1.03166 32 1PZ 1.12818 33 15 H 1S 0.87182 34 16 H 1S 0.87780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859153 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 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 0.871827 0.000000 0.000000 0.000000 14 C 0.000000 4.243391 0.000000 0.000000 15 H 0.000000 0.000000 0.871823 0.000000 16 H 0.000000 0.000000 0.000000 0.877797 Mulliken charges: 1 1 C -0.254794 2 H 0.140848 3 H 0.128690 4 C -0.156160 5 H 0.134428 6 C -0.156156 7 H 0.134427 8 C -0.254795 9 H 0.128691 10 H 0.140847 11 C -0.243393 12 H 0.122204 13 H 0.128173 14 C -0.243391 15 H 0.128177 16 H 0.122203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 4 C -0.021732 6 C -0.021729 8 C 0.014743 11 C 0.006984 14 C 0.006989 APT charges: 1 1 C -0.254794 2 H 0.140848 3 H 0.128690 4 C -0.156160 5 H 0.134428 6 C -0.156156 7 H 0.134427 8 C -0.254795 9 H 0.128691 10 H 0.140847 11 C -0.243393 12 H 0.122204 13 H 0.128173 14 C -0.243391 15 H 0.128177 16 H 0.122203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 4 C -0.021732 6 C -0.021729 8 C 0.014743 11 C 0.006984 14 C 0.006989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464657065835D+02 E-N=-2.509986433241D+02 KE=-2.116451188669D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101741 2 O -0.947616 -0.976042 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660291 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395616 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215902 30 V 0.238326 -0.227061 31 V 0.240660 -0.175084 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211121 Total kinetic energy from orbitals=-2.116451188669D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.070 -0.004 25.545 0.000 -2.189 20.649 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 -0.000094609 -0.000016521 -0.000001913 2 1 -0.000004868 0.000017947 0.000016046 3 1 0.000051294 -0.000000758 -0.000024135 4 6 -0.000059803 -0.000050787 0.000009390 5 1 0.000016747 0.000024584 -0.000000093 6 6 0.000060304 -0.000050689 0.000009690 7 1 -0.000016979 0.000024707 -0.000000189 8 6 0.000094357 -0.000016723 -0.000001750 9 1 -0.000051164 -0.000000833 -0.000024156 10 1 0.000004847 0.000017920 0.000015723 11 6 0.000024755 0.000036203 0.000010726 12 1 0.000004452 -0.000009132 0.000006198 13 1 -0.000003449 -0.000001457 -0.000016014 14 6 -0.000025020 0.000036103 0.000009864 15 1 0.000003456 -0.000001253 -0.000015561 16 1 -0.000004318 -0.000009312 0.000006174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094609 RMS 0.000030696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066980 RMS 0.000016034 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24312 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 RFO step: Lambda=-9.45947172D-05 EMin=-9.45917369D-05 I= 1 Eig= -9.46D-05 Dot1= 6.87D-08 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.87D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.89D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05812379 RMS(Int)= 0.00196865 Iteration 2 RMS(Cart)= 0.00238812 RMS(Int)= 0.00052469 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00052469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09925 0.00002 0.00000 -0.00088 -0.00088 2.09837 R2 2.08996 0.00006 0.00000 -0.00047 -0.00047 2.08949 R3 2.83523 -0.00004 0.00000 0.00026 0.00049 2.83573 R4 2.91023 -0.00003 0.00000 -0.00176 -0.00198 2.90826 R5 2.04905 0.00003 0.00000 -0.00047 -0.00047 2.04858 R6 2.52780 -0.00007 0.00000 0.00000 0.00050 2.52830 R7 2.04905 0.00003 0.00000 0.00047 0.00047 2.04952 R8 2.83523 -0.00004 0.00000 -0.00026 0.00000 2.83523 R9 2.08996 0.00006 0.00000 0.00047 0.00047 2.09044 R10 2.09926 0.00002 0.00000 0.00088 0.00088 2.10014 R11 2.91024 -0.00003 0.00000 0.00176 0.00156 2.91180 R12 2.08956 0.00001 0.00000 0.00044 0.00044 2.09000 R13 2.09309 0.00002 0.00000 -0.00034 -0.00034 2.09275 R14 2.91161 -0.00005 0.00000 0.00000 -0.00050 2.91111 R15 2.09309 0.00002 0.00000 0.00034 0.00034 2.09344 R16 2.08956 0.00001 0.00000 -0.00044 -0.00044 2.08912 A1 1.85024 0.00000 0.00000 0.00150 0.00131 1.85155 A2 1.89651 -0.00001 0.00000 0.00586 0.00618 1.90269 A3 1.91131 0.00001 0.00000 0.00331 0.00347 1.91478 A4 1.93876 0.00000 0.00000 0.00252 0.00295 1.94171 A5 1.91286 -0.00001 0.00000 0.00263 0.00317 1.91603 A6 1.95123 0.00001 0.00000 -0.01483 -0.01609 1.93513 A7 2.04006 0.00000 0.00000 0.00248 0.00271 2.04277 A8 2.09102 0.00000 0.00000 -0.00370 -0.00419 2.08683 A9 2.15210 0.00000 0.00000 0.00125 0.00147 2.15357 A10 2.15209 0.00000 0.00000 -0.00125 -0.00104 2.15105 A11 2.09103 0.00000 0.00000 0.00372 0.00327 2.09431 A12 2.04005 0.00000 0.00000 -0.00249 -0.00228 2.03777 A13 1.93875 0.00000 0.00000 -0.00253 -0.00213 1.93662 A14 1.89648 -0.00001 0.00000 -0.00586 -0.00551 1.89098 A15 1.95129 0.00001 0.00000 0.01484 0.01357 1.96485 A16 1.85024 0.00000 0.00000 -0.00150 -0.00168 1.84855 A17 1.91285 -0.00001 0.00000 -0.00263 -0.00209 1.91077 A18 1.91129 0.00001 0.00000 -0.00331 -0.00314 1.90815 A19 1.90170 0.00001 0.00000 -0.00404 -0.00331 1.89839 A20 1.89400 0.00000 0.00000 0.00145 0.00221 1.89620 A21 2.00241 -0.00001 0.00000 0.00583 0.00338 2.00578 A22 1.84890 0.00000 0.00000 -0.00099 -0.00135 1.84755 A23 1.91368 -0.00001 0.00000 -0.00047 0.00031 1.91399 A24 1.89688 0.00000 0.00000 -0.00225 -0.00156 1.89532 A25 2.00239 -0.00001 0.00000 -0.00583 -0.00827 1.99412 A26 1.89399 0.00000 0.00000 -0.00145 -0.00075 1.89325 A27 1.90172 0.00001 0.00000 0.00404 0.00483 1.90654 A28 1.89689 0.00000 0.00000 0.00225 0.00289 1.89978 A29 1.91369 -0.00001 0.00000 0.00047 0.00128 1.91497 A30 1.84890 0.00000 0.00000 0.00099 0.00062 1.84953 D1 1.75179 -0.00001 0.00000 0.02771 0.02786 1.77965 D2 -1.38620 0.00000 0.00000 0.01978 0.01973 -1.36648 D3 -0.27709 0.00000 0.00000 0.02097 0.02086 -0.25623 D4 2.86811 0.00000 0.00000 0.01304 0.01272 2.88083 D5 -2.41993 0.00000 0.00000 0.02637 0.02610 -2.39383 D6 0.72526 0.00001 0.00000 0.01844 0.01796 0.74323 D7 1.41637 -0.00001 0.00000 -0.09971 -0.09977 1.31660 D8 -2.74190 -0.00001 0.00000 -0.10184 -0.10217 -2.84407 D9 -0.73632 0.00000 0.00000 -0.09930 -0.09927 -0.83560 D10 -2.84400 0.00000 0.00000 -0.09454 -0.09440 -2.93840 D11 -0.71908 0.00000 0.00000 -0.09667 -0.09679 -0.81588 D12 1.28649 0.00001 0.00000 -0.09413 -0.09390 1.19259 D13 -0.68648 -0.00001 0.00000 -0.09971 -0.09946 -0.78594 D14 1.43844 0.00000 0.00000 -0.10184 -0.10186 1.33658 D15 -2.83918 0.00000 0.00000 -0.09930 -0.09896 -2.93814 D16 3.13775 -0.00001 0.00000 0.00950 0.00971 -3.13573 D17 0.00004 0.00000 0.00000 0.01797 0.01796 0.01800 D18 0.00000 0.00000 0.00000 0.00103 0.00103 0.00103 D19 -3.13771 0.00001 0.00000 0.00950 0.00928 -3.12843 D20 -2.86806 0.00000 0.00000 0.01312 0.01345 -2.85461 D21 1.38628 0.00000 0.00000 0.01986 0.01993 1.40621 D22 -0.72519 -0.00001 0.00000 0.01851 0.01897 -0.70622 D23 0.27717 0.00000 0.00000 0.02105 0.02117 0.29834 D24 -1.75167 0.00001 0.00000 0.02780 0.02765 -1.72402 D25 2.42004 0.00000 0.00000 0.02645 0.02670 2.44674 D26 2.83877 0.00000 0.00000 -0.09938 -0.09969 2.73908 D27 -1.43885 0.00000 0.00000 -0.10191 -0.10186 -1.54072 D28 0.68608 0.00000 0.00000 -0.09978 -0.09993 0.58615 D29 -1.28687 -0.00001 0.00000 -0.09421 -0.09445 -1.38133 D30 0.71869 0.00000 0.00000 -0.09674 -0.09663 0.62206 D31 2.84362 0.00000 0.00000 -0.09461 -0.09469 2.74893 D32 0.73592 0.00000 0.00000 -0.09938 -0.09942 0.63650 D33 2.74148 0.00001 0.00000 -0.10191 -0.10159 2.63989 D34 -1.41678 0.00001 0.00000 -0.09978 -0.09966 -1.51643 D35 0.00028 0.00000 0.00000 0.13687 0.13678 0.13706 D36 -2.12306 0.00000 0.00000 0.14102 0.14121 -1.98186 D37 2.14656 0.00000 0.00000 0.13834 0.13815 2.28470 D38 -2.14599 0.00000 0.00000 0.13834 0.13846 -2.00753 D39 2.01385 0.00000 0.00000 0.14250 0.14288 2.15673 D40 0.00029 0.00000 0.00000 0.13982 0.13982 0.14011 D41 2.12364 0.00000 0.00000 0.14103 0.14077 2.26441 D42 0.00030 0.00000 0.00000 0.14518 0.14519 0.14549 D43 -2.01327 0.00000 0.00000 0.14250 0.14214 -1.87113 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.224061 0.001800 NO RMS Displacement 0.058139 0.001200 NO Predicted change in Energy=-1.708987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410742 0.085546 0.338112 2 1 0 1.380696 0.072025 1.448032 3 1 0 2.480599 0.120229 0.060989 4 6 0 0.681224 1.300232 -0.156001 5 1 0 1.285249 2.140312 -0.479430 6 6 0 -0.656400 1.301028 -0.184075 7 1 0 -1.243278 2.143251 -0.534080 8 6 0 -1.417457 0.101397 0.298314 9 1 0 -2.466212 0.130827 -0.052329 10 1 0 -1.465907 0.140850 1.407903 11 6 0 -0.767226 -1.226014 -0.136915 12 1 0 -1.092018 -2.025149 0.555242 13 1 0 -1.166110 -1.506355 -1.131255 14 6 0 0.771125 -1.200694 -0.214106 15 1 0 1.078418 -1.319446 -1.271787 16 1 0 1.185977 -2.073389 0.322984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110409 0.000000 3 H 1.105710 1.770875 0.000000 4 C 1.500602 2.137915 2.162694 0.000000 5 H 2.214990 2.828786 2.408661 1.084060 0.000000 6 C 2.454210 2.885131 3.360819 1.337918 2.135797 7 H 3.469682 3.886385 4.279485 2.134791 2.529119 8 C 2.828523 3.025289 3.905319 2.459282 3.473712 9 H 3.896827 4.129557 4.948120 3.359256 4.277137 10 H 3.069629 2.847718 4.170073 2.898298 3.889566 11 C 2.586385 2.968254 3.521350 2.912093 3.957539 12 H 3.281157 3.362964 4.196490 3.835155 4.906425 13 H 3.366505 3.953508 4.167219 3.498670 4.442096 14 C 1.538983 2.180388 2.177801 2.503215 3.390728 15 H 2.162456 3.070013 2.411445 2.874970 3.555352 16 H 2.170656 2.430318 2.560595 3.444636 4.290570 6 7 8 9 10 6 C 0.000000 7 H 1.084560 0.000000 8 C 1.500341 2.211874 0.000000 9 H 2.159201 2.403643 1.106211 0.000000 10 H 2.129720 2.798297 1.111347 1.770024 0.000000 11 C 2.529910 3.425829 1.540857 2.175942 2.177828 12 H 3.435085 4.311039 2.166591 2.627885 2.357621 13 H 3.006385 3.698945 2.166035 2.352596 3.041461 14 C 2.880510 3.916908 2.597672 3.504207 3.071639 15 H 3.325596 4.233763 3.273133 4.019299 3.973260 16 H 3.877905 4.941244 3.392369 4.282279 3.621104 11 12 13 14 15 11 C 0.000000 12 H 1.105978 0.000000 13 H 1.107434 1.766043 0.000000 14 C 1.540495 2.177826 2.165057 0.000000 15 H 2.168655 2.923499 2.256677 1.107800 0.000000 16 H 2.178200 2.290313 2.822881 1.105516 1.767285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407777 -0.098508 0.337102 2 1 0 1.377000 -0.108761 1.447038 3 1 0 2.472857 -0.203149 0.059166 4 6 0 0.842181 1.201116 -0.155732 5 1 0 1.550163 1.955673 -0.479140 6 6 0 -0.483984 1.375986 -0.182762 7 1 0 -0.956520 2.287654 -0.531817 8 6 0 -1.394339 0.285260 0.299518 9 1 0 -2.430591 0.451151 -0.050290 10 1 0 -1.436470 0.329927 1.409167 11 6 0 -0.922673 -1.115179 -0.136994 12 1 0 -1.348211 -1.865727 0.554949 13 1 0 -1.355339 -1.340554 -1.131186 14 6 0 0.605838 -1.290203 -0.215369 15 1 0 0.894328 -1.447212 -1.273359 16 1 0 0.903976 -2.209827 0.320887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6206585 4.5931212 2.5832609 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4868652602 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997835 -0.000269 0.000437 0.065763 Ang= -7.54 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) = -0.179401616683E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088881 0.000086954 -0.000086306 2 1 -0.000007574 0.000033651 -0.000000820 3 1 0.000023976 0.000026814 -0.000030742 4 6 -0.000320142 0.000005512 0.000085856 5 1 -0.000007004 0.000001422 0.000008798 6 6 0.000318383 -0.000000696 0.000115057 7 1 0.000005640 0.000004028 0.000015202 8 6 -0.000062561 0.000080720 -0.000094231 9 1 -0.000012087 0.000032698 -0.000061772 10 1 -0.000018856 0.000022135 -0.000005033 11 6 0.000027206 -0.000130941 0.000002312 12 1 0.000086671 0.000013519 0.000047264 13 1 -0.000004201 -0.000014054 -0.000011804 14 6 -0.000034114 -0.000170453 0.000033185 15 1 -0.000026019 0.000021220 -0.000028239 16 1 -0.000058202 -0.000012530 0.000011273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320142 RMS 0.000084354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280969 RMS 0.000046646 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00009 0.00169 0.00758 0.01580 0.01698 Eigenvalues --- 0.02802 0.03003 0.03089 0.03244 0.03347 Eigenvalues --- 0.03449 0.03780 0.04272 0.06534 0.06647 Eigenvalues --- 0.07173 0.07496 0.07620 0.08529 0.09234 Eigenvalues --- 0.10093 0.10404 0.10469 0.14231 0.15488 Eigenvalues --- 0.16491 0.24306 0.24714 0.25319 0.25329 Eigenvalues --- 0.25404 0.25422 0.26070 0.27129 0.27475 Eigenvalues --- 0.27925 0.33096 0.34583 0.35912 0.37451 Eigenvalues --- 0.43315 0.71211 Eigenvalue 1 is -9.41D-05 should be greater than 0.000000 Eigenvector: D42 D39 D43 D41 D36 1 -0.23955 -0.23535 -0.23521 -0.23305 -0.23185 D40 D38 D37 D35 D33 1 -0.23101 -0.22885 -0.22751 -0.22535 0.19260 Use linear search instead of GDIIS. RFO step: Lambda=-1.27030706D-04 EMin=-1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10554610 RMS(Int)= 0.11012307 Iteration 2 RMS(Cart)= 0.08827238 RMS(Int)= 0.02122993 Iteration 3 RMS(Cart)= 0.01892357 RMS(Int)= 0.00631223 Iteration 4 RMS(Cart)= 0.00032337 RMS(Int)= 0.00630450 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00630450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09837 0.00000 0.00000 -0.00274 -0.00274 2.09563 R2 2.08949 0.00003 0.00000 -0.00101 -0.00101 2.08848 R3 2.83573 -0.00001 0.00000 0.00042 0.00375 2.83947 R4 2.90826 0.00015 0.00000 -0.00513 -0.00586 2.90240 R5 2.04858 -0.00001 0.00000 0.00005 0.00005 2.04862 R6 2.52830 -0.00028 0.00000 -0.00086 0.00503 2.53333 R7 2.04952 0.00000 0.00000 0.00332 0.00332 2.05284 R8 2.83523 -0.00002 0.00000 -0.00182 0.00095 2.83619 R9 2.09044 0.00003 0.00000 0.00247 0.00247 2.09291 R10 2.10014 0.00000 0.00000 0.00293 0.00293 2.10307 R11 2.91180 0.00013 0.00000 0.00539 0.00125 2.91305 R12 2.09000 -0.00001 0.00000 0.00201 0.00201 2.09201 R13 2.09275 0.00002 0.00000 -0.00108 -0.00108 2.09167 R14 2.91111 -0.00006 0.00000 -0.00415 -0.01038 2.90074 R15 2.09344 0.00002 0.00000 0.00160 0.00160 2.09504 R16 2.08912 -0.00001 0.00000 -0.00125 -0.00125 2.08787 A1 1.85155 0.00001 0.00000 0.00440 0.00269 1.85425 A2 1.90269 -0.00006 0.00000 0.01587 0.01749 1.92019 A3 1.91478 -0.00001 0.00000 0.01047 0.01192 1.92670 A4 1.94171 0.00000 0.00000 0.00469 0.00975 1.95146 A5 1.91603 0.00002 0.00000 0.00880 0.01344 1.92948 A6 1.93513 0.00004 0.00000 -0.04171 -0.05283 1.88230 A7 2.04277 -0.00001 0.00000 0.00179 0.00465 2.04743 A8 2.08683 0.00004 0.00000 -0.00029 -0.00629 2.08054 A9 2.15357 -0.00002 0.00000 -0.00160 0.00121 2.15479 A10 2.15105 -0.00002 0.00000 -0.01009 -0.00717 2.14388 A11 2.09431 0.00004 0.00000 0.02502 0.01906 2.11337 A12 2.03777 -0.00002 0.00000 -0.01523 -0.01248 2.02529 A13 1.93662 -0.00001 0.00000 -0.01341 -0.00852 1.92810 A14 1.89098 -0.00006 0.00000 -0.02155 -0.01465 1.87633 A15 1.96485 0.00004 0.00000 0.05654 0.03697 2.00182 A16 1.84855 0.00001 0.00000 -0.00589 -0.00865 1.83991 A17 1.91077 0.00001 0.00000 -0.00867 -0.00041 1.91036 A18 1.90815 0.00000 0.00000 -0.01110 -0.00832 1.89983 A19 1.89839 0.00003 0.00000 -0.01139 -0.00241 1.89598 A20 1.89620 0.00002 0.00000 0.00782 0.01766 1.91386 A21 2.00578 -0.00003 0.00000 0.01554 -0.01534 1.99045 A22 1.84755 0.00002 0.00000 -0.00302 -0.00758 1.83997 A23 1.91399 -0.00001 0.00000 -0.00472 0.00360 1.91759 A24 1.89532 -0.00002 0.00000 -0.00550 0.00470 1.90002 A25 1.99412 -0.00003 0.00000 -0.02253 -0.04847 1.94565 A26 1.89325 0.00001 0.00000 -0.00224 0.00482 1.89807 A27 1.90654 0.00004 0.00000 0.01581 0.02437 1.93091 A28 1.89978 -0.00003 0.00000 0.00724 0.01289 1.91267 A29 1.91497 0.00000 0.00000 0.00009 0.00993 1.92490 A30 1.84953 0.00001 0.00000 0.00341 -0.00061 1.84892 D1 1.77965 -0.00001 0.00000 0.02497 0.02679 1.80643 D2 -1.36648 -0.00003 0.00000 0.00080 0.00062 -1.36586 D3 -0.25623 0.00001 0.00000 0.00724 0.00665 -0.24958 D4 2.88083 0.00000 0.00000 -0.01694 -0.01952 2.86131 D5 -2.39383 -0.00003 0.00000 0.02203 0.01948 -2.37436 D6 0.74323 -0.00005 0.00000 -0.00214 -0.00669 0.73653 D7 1.31660 0.00002 0.00000 -0.27615 -0.27521 1.04139 D8 -2.84407 -0.00003 0.00000 -0.28358 -0.28705 -3.13112 D9 -0.83560 0.00001 0.00000 -0.27235 -0.27176 -1.10736 D10 -2.93840 0.00004 0.00000 -0.25973 -0.25684 3.08794 D11 -0.81588 -0.00001 0.00000 -0.26715 -0.26869 -1.08457 D12 1.19259 0.00003 0.00000 -0.25592 -0.25340 0.93919 D13 -0.78594 0.00007 0.00000 -0.27609 -0.27096 -1.05690 D14 1.33658 0.00002 0.00000 -0.28352 -0.28280 1.05377 D15 -2.93814 0.00007 0.00000 -0.27228 -0.26751 3.07754 D16 -3.13573 0.00001 0.00000 0.02902 0.03190 -3.10383 D17 0.01800 0.00000 0.00000 0.05991 0.05988 0.07788 D18 0.00103 0.00000 0.00000 0.00324 0.00404 0.00507 D19 -3.12843 -0.00002 0.00000 0.03414 0.03201 -3.09641 D20 -2.85461 0.00001 0.00000 0.10953 0.11477 -2.73984 D21 1.40621 0.00003 0.00000 0.13670 0.13802 1.54424 D22 -0.70622 0.00005 0.00000 0.12939 0.13518 -0.57103 D23 0.29834 -0.00001 0.00000 0.13845 0.14092 0.43926 D24 -1.72402 0.00001 0.00000 0.16562 0.16417 -1.55985 D25 2.44674 0.00003 0.00000 0.15831 0.16133 2.60807 D26 2.73908 -0.00008 0.00000 -0.40317 -0.40567 2.33341 D27 -1.54072 -0.00004 0.00000 -0.40861 -0.40653 -1.94725 D28 0.58615 -0.00008 0.00000 -0.39917 -0.39775 0.18840 D29 -1.38133 -0.00005 0.00000 -0.38701 -0.39027 -1.77159 D30 0.62206 -0.00001 0.00000 -0.39244 -0.39114 0.23093 D31 2.74893 -0.00005 0.00000 -0.38300 -0.38235 2.36658 D32 0.63650 -0.00003 0.00000 -0.40513 -0.40542 0.23108 D33 2.63989 0.00001 0.00000 -0.41057 -0.40629 2.23359 D34 -1.51643 -0.00003 0.00000 -0.40113 -0.39751 -1.91394 D35 0.13706 0.00000 0.00000 0.46353 0.46067 0.59773 D36 -1.98186 0.00002 0.00000 0.47630 0.47747 -1.50439 D37 2.28470 0.00002 0.00000 0.46811 0.46520 2.74990 D38 -2.00753 -0.00002 0.00000 0.47099 0.47206 -1.53547 D39 2.15673 0.00001 0.00000 0.48375 0.48886 2.64560 D40 0.14011 0.00001 0.00000 0.47557 0.47659 0.61670 D41 2.26441 -0.00002 0.00000 0.48018 0.47654 2.74095 D42 0.14549 0.00001 0.00000 0.49295 0.49334 0.63883 D43 -1.87113 0.00001 0.00000 0.48476 0.48107 -1.39006 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.748833 0.001800 NO RMS Displacement 0.201761 0.001200 NO Predicted change in Energy=-3.202661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409725 0.042760 0.378333 2 1 0 1.308645 -0.059977 1.477888 3 1 0 2.494519 0.071056 0.168974 4 6 0 0.718518 1.293086 -0.087155 5 1 0 1.343097 2.143776 -0.335076 6 6 0 -0.616434 1.295536 -0.209826 7 1 0 -1.172952 2.154682 -0.573468 8 6 0 -1.434793 0.107206 0.203328 9 1 0 -2.408396 0.104917 -0.324586 10 1 0 -1.682956 0.230068 1.281221 11 6 0 -0.739597 -1.254178 0.004279 12 1 0 -0.876999 -1.858905 0.921324 13 1 0 -1.249612 -1.818656 -0.799711 14 6 0 0.754250 -1.150183 -0.333128 15 1 0 0.880313 -1.025600 -1.427517 16 1 0 1.272094 -2.090937 -0.073281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108960 0.000000 3 H 1.105175 1.771080 0.000000 4 C 1.502585 2.151368 2.170976 0.000000 5 H 2.219834 2.853866 2.424047 1.084084 0.000000 6 C 2.453711 2.896847 3.364650 1.340578 2.138916 7 H 3.469346 3.907825 4.282880 2.134597 2.527341 8 C 2.850625 3.029671 3.929629 2.475367 3.486284 9 H 3.882783 4.134307 4.927811 3.353462 4.269749 10 H 3.227223 3.012056 4.325931 2.961341 3.928320 11 C 2.538021 2.791583 3.498982 2.936496 3.999859 12 H 3.023289 2.884952 3.957009 3.673928 4.746454 13 H 3.453220 3.850336 4.304402 3.750227 4.758034 14 C 1.535883 2.185333 2.184506 2.455879 3.346179 15 H 2.163970 3.091484 2.521329 2.683105 3.384161 16 H 2.185306 2.555829 2.495441 3.429031 4.243392 6 7 8 9 10 6 C 0.000000 7 H 1.086314 0.000000 8 C 1.500845 2.205477 0.000000 9 H 2.154500 2.406200 1.107520 0.000000 10 H 2.120357 2.721050 1.112895 1.766506 0.000000 11 C 2.561650 3.484525 1.541520 2.177196 2.173360 12 H 3.361234 4.293119 2.166159 2.784612 2.267797 13 H 3.232192 3.980511 2.179294 2.295355 2.952175 14 C 2.806336 3.833276 2.580838 3.402599 3.232830 15 H 3.018393 3.880656 3.050020 3.648305 3.935012 16 H 3.879869 4.924806 3.497940 4.293127 3.994254 11 12 13 14 15 11 C 0.000000 12 H 1.107044 0.000000 13 H 1.106865 1.761369 0.000000 14 C 1.535004 2.176444 2.163335 0.000000 15 H 2.174027 3.049524 2.357892 1.108648 0.000000 16 H 2.180157 2.379429 2.638340 1.104853 1.767029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333927 -0.435408 0.367196 2 1 0 1.209752 -0.505204 1.466969 3 1 0 2.362565 -0.776231 0.150045 4 6 0 1.106669 0.978616 -0.087391 5 1 0 1.982001 1.567917 -0.335904 6 6 0 -0.148513 1.435697 -0.200287 7 1 0 -0.381603 2.435362 -0.555840 8 6 0 -1.320020 0.593641 0.213294 9 1 0 -2.239150 0.926177 -0.307493 10 1 0 -1.505904 0.786158 1.293534 11 6 0 -1.130294 -0.921611 0.002823 12 1 0 -1.460307 -1.449868 0.918018 13 1 0 -1.806122 -1.273490 -0.800040 14 6 0 0.308076 -1.329462 -0.345008 15 1 0 0.463201 -1.247652 -1.439697 16 1 0 0.476496 -2.392006 -0.093344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6850158 4.5723365 2.6037768 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6679504440 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993918 -0.003492 0.000424 0.110065 Ang= -12.64 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) = -0.178962674988E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001571364 0.001587909 -0.001377454 2 1 0.000168048 0.000134504 -0.000128535 3 1 -0.000364500 0.000385150 -0.000146895 4 6 -0.002938217 0.000322390 0.000426785 5 1 -0.000303140 -0.000299459 0.000093592 6 6 0.003192689 0.000934261 0.001810296 7 1 0.000299508 -0.000276403 0.000204600 8 6 -0.002420543 0.000921616 -0.000758340 9 1 0.000518206 0.000209904 -0.000443850 10 1 -0.000143402 0.000076714 -0.000278405 11 6 -0.000646864 -0.001727139 -0.000037111 12 1 0.000835219 0.000037189 0.000005530 13 1 -0.000192055 0.000529358 -0.000143790 14 6 0.000891054 -0.002721750 0.000203930 15 1 -0.000153047 -0.000361417 -0.000030319 16 1 -0.000314321 0.000247174 0.000599966 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192689 RMS 0.001042527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002521300 RMS 0.000550968 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 DE= 4.39D-06 DEPred=-3.20D-04 R=-1.37D-02 Trust test=-1.37D-02 RLast= 2.07D+00 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.36176. Iteration 1 RMS(Cart)= 0.07390074 RMS(Int)= 0.00334448 Iteration 2 RMS(Cart)= 0.00380374 RMS(Int)= 0.00146380 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00146379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00146379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09563 -0.00016 0.00099 0.00000 0.00099 2.09662 R2 2.08848 -0.00032 0.00037 0.00000 0.00037 2.08884 R3 2.83947 0.00007 -0.00136 0.00000 -0.00209 2.83738 R4 2.90240 0.00175 0.00212 0.00000 0.00228 2.90467 R5 2.04862 -0.00043 -0.00002 0.00000 -0.00002 2.04861 R6 2.53333 -0.00252 -0.00182 0.00000 -0.00315 2.53018 R7 2.05284 -0.00044 -0.00120 0.00000 -0.00120 2.05164 R8 2.83619 0.00064 -0.00034 0.00000 -0.00097 2.83522 R9 2.09291 -0.00024 -0.00089 0.00000 -0.00089 2.09201 R10 2.10307 -0.00023 -0.00106 0.00000 -0.00106 2.10201 R11 2.91305 0.00203 -0.00045 0.00000 0.00048 2.91353 R12 2.09201 -0.00012 -0.00073 0.00000 -0.00073 2.09128 R13 2.09167 -0.00008 0.00039 0.00000 0.00039 2.09206 R14 2.90074 0.00089 0.00375 0.00000 0.00515 2.90589 R15 2.09504 -0.00003 -0.00058 0.00000 -0.00058 2.09446 R16 2.08787 -0.00022 0.00045 0.00000 0.00045 2.08832 A1 1.85425 0.00008 -0.00097 0.00000 -0.00055 1.85370 A2 1.92019 -0.00063 -0.00633 0.00000 -0.00677 1.91342 A3 1.92670 -0.00020 -0.00431 0.00000 -0.00465 1.92205 A4 1.95146 -0.00002 -0.00353 0.00000 -0.00468 1.94678 A5 1.92948 0.00018 -0.00486 0.00000 -0.00599 1.92349 A6 1.88230 0.00056 0.01911 0.00000 0.02176 1.90406 A7 2.04743 -0.00020 -0.00168 0.00000 -0.00233 2.04509 A8 2.08054 0.00053 0.00228 0.00000 0.00366 2.08419 A9 2.15479 -0.00034 -0.00044 0.00000 -0.00108 2.15370 A10 2.14388 -0.00044 0.00259 0.00000 0.00192 2.14580 A11 2.11337 0.00072 -0.00690 0.00000 -0.00552 2.10785 A12 2.02529 -0.00027 0.00451 0.00000 0.00387 2.02916 A13 1.92810 0.00011 0.00308 0.00000 0.00194 1.93004 A14 1.87633 -0.00039 0.00530 0.00000 0.00377 1.88010 A15 2.00182 -0.00002 -0.01337 0.00000 -0.00895 1.99286 A16 1.83991 0.00010 0.00313 0.00000 0.00372 1.84363 A17 1.91036 0.00029 0.00015 0.00000 -0.00176 1.90860 A18 1.89983 -0.00009 0.00301 0.00000 0.00244 1.90226 A19 1.89598 0.00011 0.00087 0.00000 -0.00130 1.89468 A20 1.91386 0.00013 -0.00639 0.00000 -0.00860 1.90527 A21 1.99045 -0.00027 0.00555 0.00000 0.01273 2.00318 A22 1.83997 0.00020 0.00274 0.00000 0.00382 1.84379 A23 1.91759 -0.00002 -0.00130 0.00000 -0.00327 1.91432 A24 1.90002 -0.00011 -0.00170 0.00000 -0.00406 1.89596 A25 1.94565 -0.00020 0.01753 0.00000 0.02367 1.96931 A26 1.89807 -0.00001 -0.00174 0.00000 -0.00350 1.89456 A27 1.93091 0.00028 -0.00881 0.00000 -0.01075 1.92015 A28 1.91267 -0.00049 -0.00466 0.00000 -0.00604 1.90663 A29 1.92490 0.00032 -0.00359 0.00000 -0.00589 1.91901 A30 1.84892 0.00009 0.00022 0.00000 0.00122 1.85014 D1 1.80643 -0.00010 -0.00969 0.00000 -0.01012 1.79631 D2 -1.36586 -0.00024 -0.00022 0.00000 -0.00015 -1.36601 D3 -0.24958 0.00022 -0.00241 0.00000 -0.00226 -0.25184 D4 2.86131 0.00007 0.00706 0.00000 0.00771 2.86902 D5 -2.37436 -0.00037 -0.00705 0.00000 -0.00646 -2.38082 D6 0.73653 -0.00052 0.00242 0.00000 0.00351 0.74004 D7 1.04139 0.00060 0.09956 0.00000 0.09946 1.14086 D8 -3.13112 -0.00015 0.10384 0.00000 0.10464 -3.02648 D9 -1.10736 0.00012 0.09831 0.00000 0.09814 -1.00922 D10 3.08794 0.00069 0.09292 0.00000 0.09236 -3.10288 D11 -1.08457 -0.00005 0.09720 0.00000 0.09754 -0.98703 D12 0.93919 0.00021 0.09167 0.00000 0.09103 1.03023 D13 -1.05690 0.00114 0.09802 0.00000 0.09701 -0.95989 D14 1.05377 0.00040 0.10231 0.00000 0.10218 1.15596 D15 3.07754 0.00067 0.09677 0.00000 0.09568 -3.10997 D16 -3.10383 0.00022 -0.01154 0.00000 -0.01226 -3.11609 D17 0.07788 -0.00012 -0.02166 0.00000 -0.02171 0.05617 D18 0.00507 0.00007 -0.00146 0.00000 -0.00165 0.00342 D19 -3.09641 -0.00027 -0.01158 0.00000 -0.01110 -3.10751 D20 -2.73984 0.00029 -0.04152 0.00000 -0.04272 -2.78256 D21 1.54424 0.00033 -0.04993 0.00000 -0.05026 1.49397 D22 -0.57103 0.00075 -0.04890 0.00000 -0.05032 -0.62135 D23 0.43926 -0.00002 -0.05098 0.00000 -0.05153 0.38773 D24 -1.55985 0.00002 -0.05939 0.00000 -0.05908 -1.61892 D25 2.60807 0.00044 -0.05836 0.00000 -0.05913 2.54894 D26 2.33341 -0.00092 0.14675 0.00000 0.14738 2.48079 D27 -1.94725 -0.00055 0.14707 0.00000 0.14662 -1.80063 D28 0.18840 -0.00078 0.14389 0.00000 0.14375 0.33216 D29 -1.77159 -0.00055 0.14118 0.00000 0.14190 -1.62970 D30 0.23093 -0.00018 0.14150 0.00000 0.14114 0.37207 D31 2.36658 -0.00042 0.13832 0.00000 0.13828 2.50486 D32 0.23108 -0.00032 0.14667 0.00000 0.14671 0.37778 D33 2.23359 0.00004 0.14698 0.00000 0.14595 2.37955 D34 -1.91394 -0.00019 0.14380 0.00000 0.14309 -1.77085 D35 0.59773 -0.00068 -0.16665 0.00000 -0.16628 0.43145 D36 -1.50439 -0.00021 -0.17273 0.00000 -0.17315 -1.67753 D37 2.74990 -0.00023 -0.16829 0.00000 -0.16774 2.58216 D38 -1.53547 -0.00062 -0.17077 0.00000 -0.17115 -1.70662 D39 2.64560 -0.00015 -0.17685 0.00000 -0.17802 2.46758 D40 0.61670 -0.00016 -0.17241 0.00000 -0.17262 0.44409 D41 2.74095 -0.00078 -0.17239 0.00000 -0.17168 2.56927 D42 0.63883 -0.00032 -0.17847 0.00000 -0.17855 0.46028 D43 -1.39006 -0.00033 -0.17403 0.00000 -0.17314 -1.56321 Item Value Threshold Converged? Maximum Force 0.002521 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.279960 0.001800 NO RMS Displacement 0.073657 0.001200 NO Predicted change in Energy=-2.487427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411379 0.060634 0.363946 2 1 0 1.336156 -0.010011 1.468621 3 1 0 2.491127 0.094010 0.129705 4 6 0 0.705563 1.297596 -0.111639 5 1 0 1.322992 2.145228 -0.386451 6 6 0 -0.630430 1.299511 -0.200008 7 1 0 -1.197236 2.153411 -0.558177 8 6 0 -1.430346 0.108062 0.237693 9 1 0 -2.434597 0.121115 -0.227990 10 1 0 -1.606177 0.201768 1.332038 11 6 0 -0.752516 -1.247061 -0.047353 12 1 0 -0.960666 -1.929777 0.798380 13 1 0 -1.229091 -1.712975 -0.931324 14 6 0 0.764012 -1.170562 -0.290051 15 1 0 0.957969 -1.133441 -1.380657 16 1 0 1.251283 -2.092859 0.074868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109484 0.000000 3 H 1.105368 1.771291 0.000000 4 C 1.501477 2.145858 2.166819 0.000000 5 H 2.217306 2.843681 2.416289 1.084076 0.000000 6 C 2.453944 2.892512 3.362448 1.338913 2.136786 7 H 3.469135 3.899536 4.279993 2.133649 2.526085 8 C 2.844923 3.030290 3.922985 2.469642 3.481446 9 H 3.891732 4.136939 4.938769 3.355332 4.271021 10 H 3.172186 2.953106 4.271431 2.937548 3.912835 11 C 2.561576 2.861996 3.514404 2.933497 3.991283 12 H 3.126830 3.067592 4.056811 3.744382 4.819190 13 H 3.434457 3.903885 4.269778 3.671282 4.657870 14 C 1.537087 2.183381 2.181345 2.475288 3.363958 15 H 2.162183 3.086018 2.477580 2.753917 3.445484 16 H 2.178698 2.507590 2.514482 3.439154 4.263724 6 7 8 9 10 6 C 0.000000 7 H 1.085680 0.000000 8 C 1.500332 2.207079 0.000000 9 H 2.155092 2.402147 1.107046 0.000000 10 H 2.122331 2.747554 1.112335 1.768183 0.000000 11 C 2.554062 3.467265 1.541773 2.175760 2.174986 12 H 3.396194 4.309134 2.165124 2.726182 2.290188 13 H 3.157260 3.884481 2.173312 2.304737 2.988519 14 C 2.837928 3.868744 2.593954 3.450127 3.183121 15 H 3.136272 4.015567 3.140770 3.796322 3.964385 16 H 3.889032 4.942347 3.472996 4.310349 3.874386 11 12 13 14 15 11 C 0.000000 12 H 1.106658 0.000000 13 H 1.107071 1.763783 0.000000 14 C 1.537729 2.176144 2.162846 0.000000 15 H 2.171720 3.010567 2.306728 1.108341 0.000000 16 H 2.178421 2.332977 2.703514 1.105093 1.767786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360814 -0.357216 0.357333 2 1 0 1.271987 -0.405565 1.462198 3 1 0 2.401201 -0.644313 0.118565 4 6 0 1.051143 1.034596 -0.113196 5 1 0 1.890848 1.662232 -0.389219 6 6 0 -0.224702 1.432177 -0.195888 7 1 0 -0.514582 2.416612 -0.550229 8 6 0 -1.339918 0.529697 0.243226 9 1 0 -2.296942 0.840782 -0.218166 10 1 0 -1.476225 0.668143 1.338462 11 6 0 -1.094669 -0.964531 -0.046945 12 1 0 -1.492588 -1.557428 0.798529 13 1 0 -1.690960 -1.265964 -0.929657 14 6 0 0.375651 -1.339717 -0.295952 15 1 0 0.568015 -1.358578 -1.387310 16 1 0 0.569336 -2.365957 0.065361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6558370 4.5743219 2.5878344 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5418377996 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996275 -0.001394 0.000409 0.086222 Ang= -9.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.002075 -0.000017 -0.023922 Ang= 2.75 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) = -0.190623233985E-02 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603594 0.000615434 -0.000544820 2 1 0.000052244 0.000054188 -0.000064049 3 1 -0.000150504 0.000168425 -0.000070466 4 6 -0.001358851 0.000088391 0.000205283 5 1 -0.000128880 -0.000128697 0.000048585 6 6 0.001551917 0.000411059 0.000825038 7 1 0.000130541 -0.000112832 0.000093225 8 6 -0.001125715 0.000487081 -0.000487237 9 1 0.000208545 0.000132803 -0.000230588 10 1 -0.000088409 0.000044309 -0.000128923 11 6 -0.000089142 -0.000883748 0.000201727 12 1 0.000427157 0.000017085 0.000058769 13 1 -0.000043219 0.000171006 -0.000039685 14 6 0.000286303 -0.001066466 -0.000068905 15 1 -0.000080120 -0.000095155 -0.000024935 16 1 -0.000195460 0.000097118 0.000226983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551917 RMS 0.000470032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001227924 RMS 0.000246644 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 -1 0 0 Eigenvalues --- 0.00018 0.00455 0.00802 0.01592 0.01713 Eigenvalues --- 0.02802 0.03009 0.03090 0.03268 0.03404 Eigenvalues --- 0.03461 0.03828 0.04653 0.06564 0.06645 Eigenvalues --- 0.07179 0.07493 0.07616 0.08530 0.09215 Eigenvalues --- 0.10095 0.10398 0.10467 0.14249 0.15080 Eigenvalues --- 0.16164 0.24263 0.24848 0.25323 0.25330 Eigenvalues --- 0.25405 0.25426 0.26203 0.27105 0.27416 Eigenvalues --- 0.27929 0.32980 0.34534 0.35974 0.37358 Eigenvalues --- 0.43896 0.71413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.19798461D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93941 0.06059 Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.10379720 RMS(Int)= 0.04365801 Iteration 2 RMS(Cart)= 0.04019985 RMS(Int)= 0.00300448 Iteration 3 RMS(Cart)= 0.00122733 RMS(Int)= 0.00280175 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00280175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09662 -0.00007 -0.00006 -0.00083 -0.00088 2.09574 R2 2.08884 -0.00013 -0.00002 0.00008 0.00006 2.08891 R3 2.83738 -0.00002 0.00012 0.00002 0.00220 2.83959 R4 2.90467 0.00072 -0.00013 0.00059 0.00166 2.90634 R5 2.04861 -0.00019 0.00000 0.00210 0.00210 2.05071 R6 2.53018 -0.00123 0.00018 -0.00199 0.00001 2.53019 R7 2.05164 -0.00019 0.00007 0.00413 0.00420 2.05584 R8 2.83522 0.00025 0.00006 -0.00321 -0.00316 2.83205 R9 2.09201 -0.00009 0.00005 0.00262 0.00267 2.09469 R10 2.10201 -0.00011 0.00006 0.00093 0.00099 2.10300 R11 2.91353 0.00099 -0.00003 -0.00014 -0.00279 2.91074 R12 2.09128 -0.00005 0.00004 0.00189 0.00193 2.09321 R13 2.09206 -0.00002 -0.00002 -0.00070 -0.00072 2.09134 R14 2.90589 0.00023 -0.00029 -0.00663 -0.00911 2.89678 R15 2.09446 0.00001 0.00003 0.00131 0.00135 2.09581 R16 2.08832 -0.00009 -0.00003 -0.00035 -0.00037 2.08795 A1 1.85370 0.00005 0.00003 0.00171 0.00137 1.85507 A2 1.91342 -0.00026 0.00039 0.00024 0.00045 1.91386 A3 1.92205 -0.00009 0.00027 0.00360 0.00446 1.92651 A4 1.94678 -0.00004 0.00027 -0.00258 -0.00047 1.94631 A5 1.92349 0.00007 0.00034 0.00205 0.00329 1.92677 A6 1.90406 0.00026 -0.00124 -0.00473 -0.00867 1.89539 A7 2.04509 -0.00010 0.00013 -0.00750 -0.00568 2.03941 A8 2.08419 0.00025 -0.00021 0.01609 0.01246 2.09665 A9 2.15370 -0.00016 0.00006 -0.00871 -0.00694 2.14676 A10 2.14580 -0.00017 -0.00011 -0.01282 -0.01027 2.13553 A11 2.10785 0.00027 0.00031 0.02958 0.02460 2.13245 A12 2.02916 -0.00010 -0.00022 -0.01717 -0.01484 2.01432 A13 1.93004 0.00005 -0.00011 -0.01426 -0.01149 1.91856 A14 1.88010 -0.00022 -0.00022 -0.00988 -0.00608 1.87402 A15 1.99286 0.00002 0.00051 0.03309 0.02228 2.01514 A16 1.84363 0.00005 -0.00021 -0.00461 -0.00635 1.83728 A17 1.90860 0.00015 0.00010 -0.00307 0.00157 1.91016 A18 1.90226 -0.00005 -0.00014 -0.00411 -0.00234 1.89992 A19 1.89468 0.00012 0.00007 -0.00161 0.00260 1.89728 A20 1.90527 0.00005 0.00049 0.00649 0.01115 1.91642 A21 2.00318 -0.00013 -0.00073 0.00196 -0.01250 1.99068 A22 1.84379 0.00009 -0.00022 -0.00143 -0.00369 1.84010 A23 1.91432 -0.00001 0.00019 -0.00772 -0.00408 1.91023 A24 1.89596 -0.00010 0.00023 0.00209 0.00716 1.90311 A25 1.96931 -0.00015 -0.00135 -0.01166 -0.02159 1.94772 A26 1.89456 0.00005 0.00020 0.00284 0.00552 1.90009 A27 1.92015 0.00013 0.00061 0.00789 0.01112 1.93128 A28 1.90663 -0.00017 0.00034 0.00119 0.00305 1.90968 A29 1.91901 0.00011 0.00034 -0.00123 0.00278 1.92178 A30 1.85014 0.00005 -0.00007 0.00184 0.00041 1.85055 D1 1.79631 -0.00003 0.00058 -0.07758 -0.07629 1.72002 D2 -1.36601 -0.00010 0.00001 -0.08371 -0.08347 -1.44948 D3 -0.25184 0.00010 0.00013 -0.07827 -0.07798 -0.32982 D4 2.86902 0.00003 -0.00044 -0.08440 -0.08515 2.78387 D5 -2.38082 -0.00014 0.00037 -0.07595 -0.07592 -2.45674 D6 0.74004 -0.00021 -0.00020 -0.08208 -0.08310 0.65694 D7 1.14086 0.00021 -0.00567 -0.06800 -0.07277 1.06808 D8 -3.02648 -0.00007 -0.00596 -0.07207 -0.07903 -3.10551 D9 -1.00922 0.00008 -0.00559 -0.06397 -0.06917 -1.07838 D10 -3.10288 0.00025 -0.00526 -0.06253 -0.06642 3.11388 D11 -0.98703 -0.00003 -0.00556 -0.06660 -0.07268 -1.05971 D12 1.03023 0.00012 -0.00519 -0.05850 -0.06282 0.96741 D13 -0.95989 0.00042 -0.00553 -0.06754 -0.07061 -1.03050 D14 1.15596 0.00014 -0.00582 -0.07162 -0.07687 1.07909 D15 -3.10997 0.00030 -0.00545 -0.06351 -0.06701 3.10621 D16 -3.11609 0.00011 0.00070 0.00826 0.01021 -3.10588 D17 0.05617 -0.00003 0.00124 0.02554 0.02700 0.08317 D18 0.00342 0.00004 0.00009 0.00177 0.00261 0.00602 D19 -3.10751 -0.00010 0.00063 0.01905 0.01940 -3.08811 D20 -2.78256 0.00011 0.00243 0.15963 0.16462 -2.61794 D21 1.49397 0.00015 0.00287 0.17821 0.18141 1.67538 D22 -0.62135 0.00036 0.00287 0.16917 0.17434 -0.44701 D23 0.38773 -0.00002 0.00294 0.17580 0.18031 0.56804 D24 -1.61892 0.00002 0.00337 0.19438 0.19709 -1.42183 D25 2.54894 0.00023 0.00337 0.18534 0.19002 2.73897 D26 2.48079 -0.00046 -0.00840 -0.31383 -0.32304 2.15775 D27 -1.80063 -0.00026 -0.00836 -0.31295 -0.32005 -2.12068 D28 0.33216 -0.00045 -0.00819 -0.30389 -0.31104 0.02112 D29 -1.62970 -0.00027 -0.00809 -0.31075 -0.32045 -1.95014 D30 0.37207 -0.00007 -0.00805 -0.30987 -0.31745 0.05462 D31 2.50486 -0.00025 -0.00788 -0.30081 -0.30844 2.19641 D32 0.37778 -0.00016 -0.00836 -0.32017 -0.32844 0.04934 D33 2.37955 0.00004 -0.00832 -0.31929 -0.32545 2.05410 D34 -1.77085 -0.00015 -0.00816 -0.31023 -0.31644 -2.08729 D35 0.43145 -0.00015 0.00948 0.25599 0.26461 0.69606 D36 -1.67753 0.00000 0.00987 0.25923 0.26960 -1.40793 D37 2.58216 -0.00001 0.00956 0.25703 0.26577 2.84793 D38 -1.70662 -0.00021 0.00976 0.26268 0.27316 -1.43346 D39 2.46758 -0.00006 0.01015 0.26592 0.27816 2.74573 D40 0.44409 -0.00008 0.00984 0.26372 0.27432 0.71841 D41 2.56927 -0.00026 0.00979 0.26739 0.27583 2.84510 D42 0.46028 -0.00010 0.01018 0.27063 0.28082 0.74111 D43 -1.56321 -0.00012 0.00987 0.26843 0.27699 -1.28622 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.501041 0.001800 NO RMS Displacement 0.139478 0.001200 NO Predicted change in Energy=-2.476344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433461 0.033081 0.349135 2 1 0 1.398485 -0.089165 1.450839 3 1 0 2.503725 0.070476 0.075187 4 6 0 0.719981 1.296322 -0.042157 5 1 0 1.336379 2.169891 -0.228073 6 6 0 -0.611958 1.301214 -0.178615 7 1 0 -1.161904 2.186090 -0.491803 8 6 0 -1.452114 0.103824 0.147529 9 1 0 -2.356590 0.091154 -0.493130 10 1 0 -1.830242 0.236030 1.185795 11 6 0 -0.734448 -1.255454 0.048367 12 1 0 -0.823025 -1.775818 1.022190 13 1 0 -1.257723 -1.903422 -0.680387 14 6 0 0.744026 -1.154364 -0.343681 15 1 0 0.826195 -1.025658 -1.442172 16 1 0 1.265175 -2.099552 -0.107429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109017 0.000000 3 H 1.105401 1.771851 0.000000 4 C 1.502644 2.146853 2.167535 0.000000 5 H 2.215525 2.815304 2.421199 1.085188 0.000000 6 C 2.463822 2.937712 3.359555 1.338919 2.133790 7 H 3.475420 3.937795 4.270145 2.129639 2.512217 8 C 2.893473 3.140346 3.956640 2.485161 3.490759 9 H 3.882946 4.232271 4.893472 3.334831 4.246106 10 H 3.375343 3.255868 4.477066 3.022535 3.970683 11 C 2.539805 2.806521 3.499225 2.938557 4.012197 12 H 2.969318 2.821994 3.920827 3.598853 4.668490 13 H 3.471660 3.858639 4.314586 3.815365 4.850343 14 C 1.537967 2.187069 2.184542 2.469283 3.378597 15 H 2.167598 3.094196 2.513562 2.713469 3.456278 16 H 2.187441 2.547082 2.505270 3.439980 4.271741 6 7 8 9 10 6 C 0.000000 7 H 1.087903 0.000000 8 C 1.498658 2.197453 0.000000 9 H 2.146371 2.411645 1.108460 0.000000 10 H 2.116707 2.657770 1.112859 1.765452 0.000000 11 C 2.569645 3.509804 1.540296 2.176675 2.172333 12 H 3.309775 4.254847 2.166527 2.851947 2.255834 13 H 3.307337 4.094978 2.179970 2.284931 2.896147 14 C 2.809947 3.848785 2.578246 3.344768 3.301416 15 H 3.013170 3.895005 2.998928 3.504008 3.943948 16 H 3.885088 4.940161 3.507639 4.250311 4.087662 11 12 13 14 15 11 C 0.000000 12 H 1.107680 0.000000 13 H 1.106690 1.761821 0.000000 14 C 1.532908 2.169667 2.163667 0.000000 15 H 2.170281 3.058716 2.386105 1.109053 0.000000 16 H 2.176067 2.396126 2.594564 1.104895 1.768472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377803 -0.371923 0.328797 2 1 0 1.322523 -0.479019 1.431246 3 1 0 2.410543 -0.642739 0.042410 4 6 0 1.051483 1.042776 -0.058604 5 1 0 1.890029 1.703118 -0.254622 6 6 0 -0.224764 1.429077 -0.179724 7 1 0 -0.501877 2.434420 -0.489606 8 6 0 -1.368758 0.522599 0.160206 9 1 0 -2.246588 0.769599 -0.469942 10 1 0 -1.680645 0.757605 1.202298 11 6 0 -1.071840 -0.985313 0.057473 12 1 0 -1.294064 -1.458480 1.034040 13 1 0 -1.767541 -1.456196 -0.662965 14 6 0 0.368796 -1.312061 -0.351930 15 1 0 0.471177 -1.212297 -1.451732 16 1 0 0.600117 -2.366938 -0.118438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6806202 4.5601280 2.5750536 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5162369610 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000724 -0.002595 -0.003751 Ang= -0.53 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) = -0.250502545117E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341165 0.000695059 -0.001317584 2 1 0.000166827 -0.000124509 -0.000139709 3 1 -0.000364316 0.000236139 -0.000095431 4 6 -0.001005756 -0.000491606 -0.000439297 5 1 -0.000188937 -0.000357712 0.000011634 6 6 0.002608789 0.001570868 0.002101204 7 1 0.000332842 -0.000293650 0.000104810 8 6 -0.003444680 0.000370656 -0.001032313 9 1 0.000518134 0.000048247 -0.000509156 10 1 -0.000238817 -0.000112722 -0.000143390 11 6 -0.000293557 -0.001506538 0.001555751 12 1 0.000537617 0.000038868 0.000015243 13 1 -0.000239294 0.000575150 -0.000178633 14 6 0.001747191 -0.000935814 -0.000717304 15 1 0.000161742 -0.000115978 0.000213354 16 1 0.000043380 0.000403542 0.000570822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003444680 RMS 0.000938718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832634 RMS 0.000469100 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.99D-04 DEPred=-2.48D-04 R= 2.42D+00 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 2.5227D-01 4.1075D+00 Trust test= 2.42D+00 RLast= 1.37D+00 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- -0.00029 0.00258 0.00626 0.01540 0.01634 Eigenvalues --- 0.02797 0.03003 0.03084 0.03175 0.03359 Eigenvalues --- 0.03415 0.03744 0.04469 0.06511 0.06614 Eigenvalues --- 0.07162 0.07481 0.07607 0.08499 0.09136 Eigenvalues --- 0.10084 0.10389 0.10463 0.13836 0.14267 Eigenvalues --- 0.15375 0.23449 0.24714 0.25314 0.25323 Eigenvalues --- 0.25401 0.25422 0.26100 0.26982 0.27164 Eigenvalues --- 0.27911 0.31594 0.33911 0.35591 0.36412 Eigenvalues --- 0.43525 0.70886 Use linear search instead of GDIIS. RFO step: Lambda=-1.36899913D-03 EMin=-2.90006050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09617669 RMS(Int)= 0.02325374 Iteration 2 RMS(Cart)= 0.02207549 RMS(Int)= 0.00208227 Iteration 3 RMS(Cart)= 0.00046483 RMS(Int)= 0.00203866 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00203866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09574 -0.00013 0.00000 0.00218 0.00218 2.09792 R2 2.08891 -0.00032 0.00000 0.00140 0.00140 2.09031 R3 2.83959 -0.00075 0.00000 -0.01107 -0.00961 2.82998 R4 2.90634 -0.00040 0.00000 -0.01388 -0.01291 2.89343 R5 2.05071 -0.00040 0.00000 0.00155 0.00155 2.05225 R6 2.53019 -0.00138 0.00000 -0.00490 -0.00479 2.52540 R7 2.05584 -0.00044 0.00000 0.00194 0.00194 2.05778 R8 2.83205 0.00155 0.00000 0.00941 0.00811 2.84017 R9 2.09469 -0.00013 0.00000 0.00000 0.00000 2.09469 R10 2.10300 -0.00007 0.00000 -0.00435 -0.00435 2.09864 R11 2.91074 0.00183 0.00000 0.01089 0.00949 2.92022 R12 2.09321 -0.00005 0.00000 -0.00266 -0.00266 2.09055 R13 2.09134 -0.00011 0.00000 0.00044 0.00044 2.09178 R14 2.89678 0.00158 0.00000 0.00769 0.00788 2.90466 R15 2.09581 -0.00021 0.00000 -0.00458 -0.00458 2.09123 R16 2.08795 -0.00020 0.00000 0.00116 0.00116 2.08911 A1 1.85507 0.00009 0.00000 -0.00499 -0.00509 1.84997 A2 1.91386 -0.00026 0.00000 -0.00537 -0.00577 1.90809 A3 1.92651 -0.00017 0.00000 -0.00531 -0.00615 1.92036 A4 1.94631 -0.00016 0.00000 -0.00818 -0.00769 1.93862 A5 1.92677 -0.00011 0.00000 -0.00245 -0.00146 1.92531 A6 1.89539 0.00058 0.00000 0.02526 0.02491 1.92030 A7 2.03941 -0.00029 0.00000 -0.01041 -0.00864 2.03078 A8 2.09665 0.00050 0.00000 0.02186 0.01801 2.11466 A9 2.14676 -0.00021 0.00000 -0.01078 -0.00902 2.13775 A10 2.13553 -0.00040 0.00000 -0.01590 -0.01296 2.12257 A11 2.13245 0.00059 0.00000 0.03905 0.03224 2.16469 A12 2.01432 -0.00017 0.00000 -0.02133 -0.01840 1.99593 A13 1.91856 0.00038 0.00000 -0.01454 -0.01189 1.90667 A14 1.87402 0.00012 0.00000 0.01218 0.01534 1.88937 A15 2.01514 -0.00089 0.00000 -0.00425 -0.01372 2.00142 A16 1.83728 0.00002 0.00000 0.00989 0.00877 1.84604 A17 1.91016 0.00050 0.00000 -0.00451 -0.00242 1.90775 A18 1.89992 -0.00007 0.00000 0.00321 0.00626 1.90618 A19 1.89728 0.00005 0.00000 0.01005 0.01257 1.90984 A20 1.91642 -0.00017 0.00000 -0.02511 -0.02279 1.89363 A21 1.99068 0.00002 0.00000 0.01592 0.00793 1.99861 A22 1.84010 0.00021 0.00000 0.01153 0.01042 1.85051 A23 1.91023 0.00005 0.00000 -0.00570 -0.00368 1.90655 A24 1.90311 -0.00015 0.00000 -0.00688 -0.00424 1.89887 A25 1.94772 -0.00014 0.00000 -0.00467 -0.00906 1.93866 A26 1.90009 -0.00015 0.00000 0.01202 0.01345 1.91354 A27 1.93128 -0.00007 0.00000 -0.01545 -0.01433 1.91695 A28 1.90968 -0.00006 0.00000 0.00490 0.00568 1.91536 A29 1.92178 0.00034 0.00000 -0.00284 -0.00121 1.92057 A30 1.85055 0.00009 0.00000 0.00708 0.00647 1.85702 D1 1.72002 0.00002 0.00000 -0.09672 -0.09726 1.62276 D2 -1.44948 -0.00003 0.00000 -0.07118 -0.07128 -1.52076 D3 -0.32982 0.00017 0.00000 -0.08221 -0.08286 -0.41267 D4 2.78387 0.00012 0.00000 -0.05667 -0.05688 2.72699 D5 -2.45674 0.00001 0.00000 -0.09091 -0.09291 -2.54965 D6 0.65694 -0.00004 0.00000 -0.06537 -0.06693 0.59001 D7 1.06808 0.00042 0.00000 0.05387 0.05423 1.12232 D8 -3.10551 0.00015 0.00000 0.06502 0.06449 -3.04101 D9 -1.07838 0.00013 0.00000 0.07190 0.07198 -1.00640 D10 3.11388 0.00036 0.00000 0.04302 0.04342 -3.12589 D11 -1.05971 0.00009 0.00000 0.05417 0.05368 -1.00604 D12 0.96741 0.00007 0.00000 0.06105 0.06116 1.02857 D13 -1.03050 0.00048 0.00000 0.04786 0.04943 -0.98107 D14 1.07909 0.00021 0.00000 0.05902 0.05969 1.13878 D15 3.10621 0.00019 0.00000 0.06590 0.06718 -3.10979 D16 -3.10588 0.00032 0.00000 -0.02269 -0.02414 -3.13003 D17 0.08317 -0.00013 0.00000 -0.07050 -0.07288 0.01029 D18 0.00602 0.00027 0.00000 0.00453 0.00350 0.00952 D19 -3.08811 -0.00018 0.00000 -0.04328 -0.04524 -3.13335 D20 -2.61794 0.00061 0.00000 0.27022 0.27126 -2.34668 D21 1.67538 0.00032 0.00000 0.25938 0.25880 1.93419 D22 -0.44701 0.00091 0.00000 0.24890 0.24839 -0.19862 D23 0.56804 0.00019 0.00000 0.22551 0.22568 0.79372 D24 -1.42183 -0.00009 0.00000 0.21467 0.21323 -1.20860 D25 2.73897 0.00050 0.00000 0.20419 0.20281 2.94177 D26 2.15775 -0.00065 0.00000 -0.24722 -0.24720 1.91055 D27 -2.12068 -0.00046 0.00000 -0.24147 -0.24035 -2.36103 D28 0.02112 -0.00077 0.00000 -0.25823 -0.25750 -0.23638 D29 -1.95014 -0.00040 0.00000 -0.27367 -0.27502 -2.22516 D30 0.05462 -0.00021 0.00000 -0.26792 -0.26817 -0.21355 D31 2.19641 -0.00052 0.00000 -0.28468 -0.28531 1.91110 D32 0.04934 -0.00015 0.00000 -0.26259 -0.26246 -0.21312 D33 2.05410 0.00004 0.00000 -0.25684 -0.25561 1.79849 D34 -2.08729 -0.00027 0.00000 -0.27360 -0.27275 -2.36004 D35 0.69606 -0.00023 0.00000 0.12196 0.12188 0.81794 D36 -1.40793 0.00009 0.00000 0.10664 0.10708 -1.30085 D37 2.84793 -0.00018 0.00000 0.09686 0.09661 2.94455 D38 -1.43346 -0.00035 0.00000 0.10211 0.10270 -1.33076 D39 2.74573 -0.00003 0.00000 0.08679 0.08791 2.83364 D40 0.71841 -0.00030 0.00000 0.07701 0.07744 0.79585 D41 2.84510 -0.00055 0.00000 0.09525 0.09462 2.93972 D42 0.74111 -0.00022 0.00000 0.07993 0.07983 0.82093 D43 -1.28622 -0.00049 0.00000 0.07015 0.06936 -1.21686 Item Value Threshold Converged? Maximum Force 0.001833 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.452592 0.001800 NO RMS Displacement 0.114513 0.001200 NO Predicted change in Energy=-1.446124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458223 0.020695 0.293087 2 1 0 1.519765 -0.125729 1.391836 3 1 0 2.502984 0.075772 -0.066075 4 6 0 0.721347 1.291734 0.002995 5 1 0 1.328644 2.183405 -0.121594 6 6 0 -0.611187 1.311252 -0.096456 7 1 0 -1.153697 2.229148 -0.317633 8 6 0 -1.485504 0.101501 0.079425 9 1 0 -2.239508 0.074489 -0.732631 10 1 0 -2.060851 0.222162 1.021629 11 6 0 -0.725770 -1.243660 0.116127 12 1 0 -0.756404 -1.655644 1.142367 13 1 0 -1.266317 -1.969771 -0.520940 14 6 0 0.735425 -1.163811 -0.354133 15 1 0 0.768624 -1.062930 -1.455656 16 1 0 1.263649 -2.103965 -0.110750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110170 0.000000 3 H 1.106144 1.769979 0.000000 4 C 1.497559 2.139054 2.158139 0.000000 5 H 2.205917 2.767507 2.413353 1.086006 0.000000 6 C 2.469766 2.969997 3.350432 1.336382 2.127023 7 H 3.474532 3.951598 4.251073 2.120692 2.490490 8 C 2.952577 3.287202 3.991223 2.508522 3.506303 9 H 3.837734 4.322682 4.789105 3.284736 4.189583 10 H 3.599340 3.616476 4.693945 3.149956 4.079474 11 C 2.529770 2.814184 3.492700 2.921502 4.002738 12 H 2.904473 2.753874 3.883522 3.488403 4.547892 13 H 3.470981 3.849865 4.312630 3.855221 4.913469 14 C 1.531138 2.177432 2.178028 2.481419 3.407321 15 H 2.169767 3.090432 2.497114 2.770260 3.554157 16 H 2.171433 2.497355 2.507828 3.440611 4.287877 6 7 8 9 10 6 C 0.000000 7 H 1.088930 0.000000 8 C 1.502951 2.189665 0.000000 9 H 2.141432 2.448217 1.108462 0.000000 10 H 2.130201 2.577701 1.110555 1.769507 0.000000 11 C 2.566301 3.525857 1.545316 2.179291 2.179682 12 H 3.218423 4.169059 2.179218 2.951030 2.289610 13 H 3.372610 4.205347 2.167638 2.273965 2.795600 14 C 2.829435 3.883592 2.592588 3.244515 3.410690 15 H 3.063992 3.978467 2.965378 3.296262 3.974209 16 H 3.896014 4.966109 3.529602 4.171871 4.212535 11 12 13 14 15 11 C 0.000000 12 H 1.106272 0.000000 13 H 1.106925 1.767846 0.000000 14 C 1.537079 2.169555 2.164340 0.000000 15 H 2.176323 3.070301 2.415997 1.106632 0.000000 16 H 2.179309 2.419072 2.566513 1.105507 1.771321 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446159 -0.110774 0.272322 2 1 0 1.502512 -0.244143 1.373010 3 1 0 2.488233 -0.163673 -0.094881 4 6 0 0.833912 1.220950 -0.034835 5 1 0 1.523945 2.047057 -0.179097 6 6 0 -0.491208 1.368445 -0.125497 7 1 0 -0.943765 2.330980 -0.358925 8 6 0 -1.477475 0.252666 0.077419 9 1 0 -2.237409 0.285646 -0.728868 10 1 0 -2.030334 0.444469 1.021289 11 6 0 -0.851840 -1.159271 0.132366 12 1 0 -0.913659 -1.549137 1.165817 13 1 0 -1.465819 -1.839833 -0.488236 14 6 0 0.606145 -1.229915 -0.349194 15 1 0 0.639629 -1.151136 -1.452510 16 1 0 1.042508 -2.212838 -0.093079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6844970 4.5373215 2.5423318 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3474719880 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995410 0.003781 -0.000732 -0.095629 Ang= 10.98 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) = -0.374093795364E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9998 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 0.002929856 0.001136660 0.000456329 2 1 0.000242496 0.000220872 0.000211337 3 1 0.000156719 0.000053667 -0.000206284 4 6 -0.001124974 0.000567684 0.000864790 5 1 -0.000022201 0.000114311 0.000159528 6 6 -0.002643556 0.000163844 -0.000368633 7 1 -0.000052677 0.000221645 0.000344670 8 6 0.004724664 -0.000268872 -0.000654193 9 1 0.000389982 0.000370279 -0.000272748 10 1 -0.000018844 -0.000328838 -0.000342970 11 6 -0.001517430 -0.000190674 -0.000869972 12 1 0.000238823 0.000811781 0.000165481 13 1 0.000033173 -0.000838616 0.000679121 14 6 -0.002531363 -0.001800242 0.000469394 15 1 -0.000103028 0.000260562 -0.000241482 16 1 -0.000701642 -0.000494062 -0.000394367 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724664 RMS 0.001111662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003260102 RMS 0.000685497 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.24D-03 DEPred=-1.45D-03 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 4.2426D-01 3.1821D+00 Trust test= 8.55D-01 RLast= 1.06D+00 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00296 0.00067 0.00770 0.01453 0.01682 Eigenvalues --- 0.02728 0.02897 0.03020 0.03089 0.03333 Eigenvalues --- 0.03447 0.03719 0.04073 0.06498 0.06609 Eigenvalues --- 0.07173 0.07474 0.07608 0.08463 0.09420 Eigenvalues --- 0.10086 0.10396 0.10474 0.13538 0.14798 Eigenvalues --- 0.16273 0.24131 0.24767 0.25313 0.25351 Eigenvalues --- 0.25398 0.25442 0.25879 0.26853 0.27441 Eigenvalues --- 0.27992 0.32211 0.34930 0.35502 0.38542 Eigenvalues --- 0.42717 0.70183 RFO step: Lambda=-5.86955830D-03 EMin=-2.95708462D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11496279 RMS(Int)= 0.17781954 Iteration 2 RMS(Cart)= 0.10524407 RMS(Int)= 0.08082503 Iteration 3 RMS(Cart)= 0.07126887 RMS(Int)= 0.01853461 Iteration 4 RMS(Cart)= 0.00876356 RMS(Int)= 0.01528542 Iteration 5 RMS(Cart)= 0.00011515 RMS(Int)= 0.01528501 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.01528501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09792 0.00019 0.00436 -0.00821 -0.00385 2.09407 R2 2.09031 0.00022 0.00281 0.00786 0.01067 2.10098 R3 2.82998 0.00156 -0.01922 0.02947 0.02524 2.85522 R4 2.89343 0.00326 -0.02581 0.01370 -0.00773 2.88570 R5 2.05225 0.00006 0.00309 0.00533 0.00842 2.06067 R6 2.52540 0.00013 -0.00959 0.02757 0.02756 2.55296 R7 2.05778 0.00014 0.00388 0.01114 0.01502 2.07280 R8 2.84017 -0.00172 0.01622 -0.02836 -0.01652 2.82364 R9 2.09469 -0.00007 0.00001 0.01719 0.01719 2.11188 R10 2.09864 -0.00032 -0.00871 0.00627 -0.00243 2.09621 R11 2.92022 -0.00149 0.01898 -0.05327 -0.04853 2.87170 R12 2.09055 -0.00016 -0.00532 0.01420 0.00888 2.09943 R13 2.09178 0.00014 0.00089 0.00379 0.00468 2.09646 R14 2.90466 -0.00126 0.01576 -0.05736 -0.05094 2.85372 R15 2.09123 0.00026 -0.00915 0.00830 -0.00085 2.09038 R16 2.08911 0.00000 0.00231 0.01005 0.01237 2.10147 A1 1.84997 -0.00010 -0.01018 0.00453 -0.00703 1.84294 A2 1.90809 -0.00011 -0.01154 0.02793 0.01262 1.92072 A3 1.92036 -0.00006 -0.01230 0.03523 0.02477 1.94513 A4 1.93862 0.00022 -0.01537 0.00356 -0.00212 1.93651 A5 1.92531 0.00049 -0.00292 -0.00502 -0.00441 1.92090 A6 1.92030 -0.00043 0.04982 -0.06224 -0.02260 1.89770 A7 2.03078 0.00007 -0.01728 0.01567 0.00745 2.03822 A8 2.11466 -0.00002 0.03602 -0.02555 -0.00950 2.10516 A9 2.13775 -0.00005 -0.01803 0.00985 0.00130 2.13905 A10 2.12257 0.00049 -0.02592 0.01134 0.00385 2.12642 A11 2.16469 -0.00109 0.06449 -0.02061 0.00351 2.16820 A12 1.99593 0.00060 -0.03679 0.00943 -0.00830 1.98762 A13 1.90667 -0.00105 -0.02377 0.00424 -0.00699 1.89968 A14 1.88937 -0.00083 0.03069 -0.00392 0.05328 1.94265 A15 2.00142 0.00283 -0.02744 0.01276 -0.07784 1.92358 A16 1.84604 0.00043 0.01753 -0.04257 -0.03272 1.81332 A17 1.90775 -0.00054 -0.00483 -0.00481 0.00207 1.90981 A18 1.90618 -0.00102 0.01252 0.02965 0.06443 1.97061 A19 1.90984 -0.00001 0.02513 0.00278 0.04697 1.95681 A20 1.89363 0.00081 -0.04557 0.05940 0.03747 1.93110 A21 1.99861 -0.00119 0.01586 -0.05208 -0.10496 1.89365 A22 1.85051 -0.00023 0.02083 -0.05681 -0.04696 1.80355 A23 1.90655 0.00055 -0.00736 0.01660 0.02561 1.93216 A24 1.89887 0.00013 -0.00849 0.02939 0.04754 1.94641 A25 1.93866 0.00029 -0.01812 -0.04570 -0.10141 1.83725 A26 1.91354 -0.00011 0.02690 0.02360 0.06090 1.97443 A27 1.91695 0.00045 -0.02865 0.02843 0.01153 1.92848 A28 1.91536 -0.00025 0.01137 0.02928 0.04672 1.96208 A29 1.92057 -0.00042 -0.00242 -0.00235 0.01169 1.93226 A30 1.85702 0.00003 0.01294 -0.03206 -0.02549 1.83153 D1 1.62276 -0.00026 -0.19452 -0.01708 -0.21182 1.41094 D2 -1.52076 -0.00044 -0.14256 -0.03181 -0.16929 -1.69005 D3 -0.41267 -0.00020 -0.16571 -0.04165 -0.20964 -0.62232 D4 2.72699 -0.00038 -0.11376 -0.05638 -0.16711 2.55988 D5 -2.54965 -0.00068 -0.18582 0.00514 -0.18758 -2.73724 D6 0.59001 -0.00086 -0.13387 -0.00959 -0.14505 0.44496 D7 1.12232 -0.00001 0.10846 -0.16508 -0.04791 1.07440 D8 -3.04101 -0.00020 0.12899 -0.14239 -0.01887 -3.05988 D9 -1.00640 0.00002 0.14396 -0.15101 -0.00594 -1.01235 D10 -3.12589 0.00013 0.08683 -0.14151 -0.04431 3.11298 D11 -1.00604 -0.00007 0.10735 -0.11883 -0.01527 -1.02131 D12 1.02857 0.00016 0.12233 -0.12744 -0.00234 1.02623 D13 -0.98107 0.00045 0.09887 -0.18250 -0.06467 -1.04575 D14 1.13878 0.00025 0.11939 -0.15982 -0.03563 1.10315 D15 -3.10979 0.00048 0.13436 -0.16843 -0.02270 -3.13250 D16 -3.13003 -0.00018 -0.04829 -0.02065 -0.07783 3.07533 D17 0.01029 -0.00021 -0.14576 0.12935 -0.02694 -0.01665 D18 0.00952 -0.00037 0.00699 -0.03630 -0.03278 -0.02326 D19 -3.13335 -0.00040 -0.09049 0.11370 0.01812 -3.11523 D20 -2.34668 -0.00026 0.54252 -0.08921 0.45929 -1.88739 D21 1.93419 0.00023 0.51761 -0.03902 0.47332 2.40751 D22 -0.19862 0.00025 0.49678 -0.08309 0.40576 0.20713 D23 0.79372 -0.00029 0.45136 0.05102 0.50658 1.30030 D24 -1.20860 0.00020 0.42645 0.10121 0.52062 -0.68798 D25 2.94177 0.00022 0.40562 0.05713 0.45305 -2.88836 D26 1.91055 -0.00044 -0.49441 -0.11153 -0.60402 1.30652 D27 -2.36103 -0.00028 -0.48071 -0.14501 -0.61230 -2.97333 D28 -0.23638 -0.00031 -0.51499 -0.09813 -0.59641 -0.83279 D29 -2.22516 -0.00020 -0.55005 -0.10055 -0.66311 -2.88827 D30 -0.21355 -0.00004 -0.53634 -0.13402 -0.67139 -0.88494 D31 1.91110 -0.00007 -0.57063 -0.08714 -0.65550 1.25560 D32 -0.21312 -0.00055 -0.52492 -0.13767 -0.66488 -0.87800 D33 1.79849 -0.00039 -0.51122 -0.17114 -0.67316 1.12533 D34 -2.36004 -0.00042 -0.54551 -0.12427 -0.65727 -3.01732 D35 0.81794 -0.00026 0.24375 0.23204 0.46437 1.28231 D36 -1.30085 -0.00014 0.21416 0.21272 0.42637 -0.87448 D37 2.94455 0.00022 0.19323 0.23579 0.42200 -2.91664 D38 -1.33076 0.00018 0.20540 0.25277 0.45887 -0.87189 D39 2.83364 0.00029 0.17581 0.23345 0.42087 -3.02868 D40 0.79585 0.00065 0.15487 0.25652 0.41649 1.21234 D41 2.93972 0.00009 0.18925 0.29527 0.47381 -2.86965 D42 0.82093 0.00020 0.15965 0.27596 0.43582 1.25675 D43 -1.21686 0.00056 0.13872 0.29903 0.43144 -0.78542 Item Value Threshold Converged? Maximum Force 0.003260 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 1.132849 0.001800 NO RMS Displacement 0.280901 0.001200 NO Predicted change in Energy=-7.308984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465708 -0.041049 0.237244 2 1 0 1.652442 -0.281869 1.302653 3 1 0 2.470375 0.030570 -0.233490 4 6 0 0.721804 1.269253 0.125056 5 1 0 1.316359 2.180048 0.202924 6 6 0 -0.621676 1.287843 -0.015756 7 1 0 -1.188191 2.226849 -0.037579 8 6 0 -1.475641 0.064173 -0.093426 9 1 0 -1.845319 -0.052067 -1.141647 10 1 0 -2.402599 0.180966 0.504555 11 6 0 -0.670309 -1.163791 0.297527 12 1 0 -0.499979 -1.220660 1.393887 13 1 0 -1.239255 -2.090673 0.078537 14 6 0 0.643714 -1.131653 -0.445967 15 1 0 0.510618 -0.960180 -1.530642 16 1 0 1.161371 -2.113111 -0.372281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108133 0.000000 3 H 1.111790 1.768154 0.000000 4 C 1.510917 2.158426 2.172646 0.000000 5 H 2.226377 2.717240 2.478401 1.090462 0.000000 6 C 2.487396 3.061668 3.344985 1.350967 2.144721 7 H 3.501724 4.019836 4.271666 2.142784 2.516506 8 C 2.961747 3.442918 3.948644 2.515694 3.515681 9 H 3.586692 4.273376 4.410985 3.152862 4.097123 10 H 3.883882 4.158669 4.930842 3.330207 4.232961 11 C 2.413867 2.680156 3.401819 2.808457 3.890638 12 H 2.567729 2.350015 3.610670 3.049976 4.035133 13 H 3.397495 3.623830 4.284669 3.890632 4.978523 14 C 1.527046 2.190283 2.175454 2.469112 3.441058 15 H 2.209620 3.129126 2.550458 2.785015 3.676344 16 H 2.181189 2.529823 2.515576 3.446875 4.334294 6 7 8 9 10 6 C 0.000000 7 H 1.096881 0.000000 8 C 1.494208 2.182411 0.000000 9 H 2.135484 2.616150 1.117560 0.000000 10 H 2.160460 2.440150 1.109267 1.753524 0.000000 11 C 2.472049 3.446294 1.519638 2.165133 2.202739 12 H 2.880016 3.795794 2.194268 3.099110 2.524961 13 H 3.435792 4.319385 2.174582 2.451954 2.587509 14 C 2.764102 3.847363 2.458851 2.800851 3.450577 15 H 2.937785 3.907985 2.657088 2.554687 3.732436 16 H 3.856535 4.946486 3.431057 3.725589 4.328222 11 12 13 14 15 11 C 0.000000 12 H 1.110969 0.000000 13 H 1.109399 1.741722 0.000000 14 C 1.510123 2.168183 2.177245 0.000000 15 H 2.185921 3.105162 2.632400 1.106182 0.000000 16 H 2.169079 2.583777 2.442692 1.112051 1.759128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464307 0.012488 0.182238 2 1 0 1.684106 -0.172248 1.252528 3 1 0 2.454538 0.084998 -0.318022 4 6 0 0.685490 1.297965 0.027767 5 1 0 1.259051 2.225214 0.046336 6 6 0 -0.661195 1.278082 -0.077854 7 1 0 -1.251213 2.201333 -0.129174 8 6 0 -1.486232 0.032304 -0.074422 9 1 0 -1.879559 -0.142989 -1.105687 10 1 0 -2.400230 0.155897 0.541861 11 6 0 -0.640951 -1.156074 0.352843 12 1 0 -0.441320 -1.156018 1.445729 13 1 0 -1.192124 -2.105582 0.193444 14 6 0 0.652455 -1.128840 -0.426151 15 1 0 0.487489 -1.013015 -1.513814 16 1 0 1.196023 -2.093134 -0.319723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8436693 4.5963947 2.6560026 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 147.2910314783 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998184 0.008307 -0.011577 -0.058531 Ang= 6.91 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) = -0.524811791962E-03 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0000 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 0.010612682 0.013856334 -0.011384090 2 1 -0.000564773 0.000460335 -0.000328795 3 1 -0.001836357 0.001442538 0.001160065 4 6 -0.013775537 -0.002291102 0.002908804 5 1 -0.001864592 -0.003381799 -0.001119572 6 6 0.011875935 0.014197326 0.006699143 7 1 0.004242544 -0.002204808 -0.002045352 8 6 -0.007496198 0.004839460 -0.005346847 9 1 0.000574873 0.000771545 0.001306436 10 1 0.003139733 -0.000877459 0.002066029 11 6 -0.019499868 -0.018924623 0.004705364 12 1 -0.001097367 0.002710430 -0.000719823 13 1 -0.000238295 0.000629375 -0.001628075 14 6 0.015529314 -0.015623849 0.002592804 15 1 0.000633840 0.002610932 0.001566498 16 1 -0.000235933 0.001785365 -0.000432588 ------------------------------------------------------------------- Cartesian Forces: Max 0.019499868 RMS 0.007187009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018254353 RMS 0.003822057 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 3.22D-03 DEPred=-7.31D-03 R=-4.40D-01 Trust test=-4.40D-01 RLast= 2.66D+00 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60080. Iteration 1 RMS(Cart)= 0.11498163 RMS(Int)= 0.06611147 Iteration 2 RMS(Cart)= 0.06329652 RMS(Int)= 0.00380444 Iteration 3 RMS(Cart)= 0.00292294 RMS(Int)= 0.00278328 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00278328 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00278328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09407 -0.00051 0.00231 0.00000 0.00231 2.09638 R2 2.10098 -0.00206 -0.00641 0.00000 -0.00641 2.09457 R3 2.85522 -0.00077 -0.01517 0.00000 -0.01758 2.83763 R4 2.88570 0.00878 0.00465 0.00000 0.00410 2.88980 R5 2.06067 -0.00392 -0.00506 0.00000 -0.00506 2.05562 R6 2.55296 -0.01159 -0.01656 0.00000 -0.01863 2.53432 R7 2.07280 -0.00404 -0.00903 0.00000 -0.00903 2.06378 R8 2.82364 0.01035 0.00993 0.00000 0.01005 2.83369 R9 2.11188 -0.00150 -0.01033 0.00000 -0.01033 2.10155 R10 2.09621 -0.00160 0.00146 0.00000 0.00146 2.09767 R11 2.87170 0.01087 0.02915 0.00000 0.03162 2.90332 R12 2.09943 -0.00102 -0.00533 0.00000 -0.00533 2.09409 R13 2.09646 -0.00008 -0.00281 0.00000 -0.00281 2.09365 R14 2.85372 0.01825 0.03060 0.00000 0.03275 2.88647 R15 2.09038 -0.00121 0.00051 0.00000 0.00051 2.09089 R16 2.10147 -0.00171 -0.00743 0.00000 -0.00743 2.09404 A1 1.84294 0.00018 0.00422 0.00000 0.00449 1.84744 A2 1.92072 -0.00195 -0.00758 0.00000 -0.00688 1.91384 A3 1.94513 -0.00097 -0.01488 0.00000 -0.01545 1.92968 A4 1.93651 0.00023 0.00127 0.00000 -0.00069 1.93582 A5 1.92090 0.00171 0.00265 0.00000 0.00210 1.92301 A6 1.89770 0.00077 0.01358 0.00000 0.01564 1.91334 A7 2.03822 -0.00363 -0.00447 0.00000 -0.00604 2.03218 A8 2.10516 0.00685 0.00571 0.00000 0.00905 2.11422 A9 2.13905 -0.00318 -0.00078 0.00000 -0.00236 2.13669 A10 2.12642 -0.00236 -0.00231 0.00000 -0.00519 2.12123 A11 2.16820 0.00010 -0.00211 0.00000 0.00390 2.17210 A12 1.98762 0.00237 0.00499 0.00000 0.00209 1.98971 A13 1.89968 -0.00208 0.00420 0.00000 0.00160 1.90128 A14 1.94265 0.00065 -0.03201 0.00000 -0.03655 1.90610 A15 1.92358 0.00216 0.04677 0.00000 0.05817 1.98175 A16 1.81332 0.00133 0.01966 0.00000 0.02114 1.83446 A17 1.90981 0.00138 -0.00124 0.00000 -0.00362 1.90619 A18 1.97061 -0.00350 -0.03871 0.00000 -0.04253 1.92808 A19 1.95681 -0.00281 -0.02822 0.00000 -0.03226 1.92455 A20 1.93110 0.00391 -0.02251 0.00000 -0.02697 1.90413 A21 1.89365 -0.00481 0.06306 0.00000 0.07644 1.97009 A22 1.80355 0.00015 0.02821 0.00000 0.03063 1.83418 A23 1.93216 0.00152 -0.01538 0.00000 -0.01924 1.91291 A24 1.94641 0.00244 -0.02856 0.00000 -0.03339 1.91302 A25 1.83725 0.00239 0.06093 0.00000 0.06840 1.90565 A26 1.97443 -0.00515 -0.03659 0.00000 -0.03906 1.93538 A27 1.92848 0.00227 -0.00693 0.00000 -0.00897 1.91951 A28 1.96208 -0.00185 -0.02807 0.00000 -0.02941 1.93267 A29 1.93226 0.00154 -0.00702 0.00000 -0.01034 1.92192 A30 1.83153 0.00089 0.01531 0.00000 0.01676 1.84829 D1 1.41094 0.00047 0.12726 0.00000 0.12707 1.53801 D2 -1.69005 -0.00070 0.10171 0.00000 0.10074 -1.58931 D3 -0.62232 0.00131 0.12595 0.00000 0.12615 -0.49616 D4 2.55988 0.00013 0.10040 0.00000 0.09982 2.65970 D5 -2.73724 -0.00146 0.11270 0.00000 0.11361 -2.62363 D6 0.44496 -0.00263 0.08715 0.00000 0.08728 0.53224 D7 1.07440 0.00287 0.02879 0.00000 0.02714 1.10154 D8 -3.05988 -0.00091 0.01134 0.00000 0.01237 -3.04751 D9 -1.01235 -0.00156 0.00357 0.00000 0.00324 -1.00911 D10 3.11298 0.00356 0.02662 0.00000 0.02463 3.13761 D11 -1.02131 -0.00022 0.00917 0.00000 0.00986 -1.01144 D12 1.02623 -0.00087 0.00141 0.00000 0.00073 1.02696 D13 -1.04575 0.00540 0.03886 0.00000 0.03528 -1.01046 D14 1.10315 0.00162 0.02141 0.00000 0.02052 1.12367 D15 -3.13250 0.00097 0.01364 0.00000 0.01138 -3.12111 D16 3.07533 0.00196 0.04676 0.00000 0.04783 3.12316 D17 -0.01665 -0.00076 0.01618 0.00000 0.01755 0.00090 D18 -0.02326 0.00070 0.01969 0.00000 0.01996 -0.00330 D19 -3.11523 -0.00202 -0.01089 0.00000 -0.01032 -3.12555 D20 -1.88739 0.00158 -0.27594 0.00000 -0.27704 -2.16443 D21 2.40751 0.00082 -0.28437 0.00000 -0.28346 2.12405 D22 0.20713 0.00328 -0.24378 0.00000 -0.24325 -0.03612 D23 1.30030 -0.00084 -0.30435 0.00000 -0.30510 0.99520 D24 -0.68798 -0.00159 -0.31279 0.00000 -0.31152 -0.99951 D25 -2.88836 0.00087 -0.27219 0.00000 -0.27131 3.12351 D26 1.30652 -0.00022 0.36289 0.00000 0.36341 1.66994 D27 -2.97333 0.00070 0.36787 0.00000 0.36605 -2.60728 D28 -0.83279 0.00305 0.35832 0.00000 0.35675 -0.47604 D29 -2.88827 -0.00060 0.39839 0.00000 0.40060 -2.48767 D30 -0.88494 0.00033 0.40337 0.00000 0.40324 -0.48170 D31 1.25560 0.00268 0.39382 0.00000 0.39394 1.64954 D32 -0.87800 -0.00014 0.39946 0.00000 0.39979 -0.47821 D33 1.12533 0.00078 0.40443 0.00000 0.40243 1.52776 D34 -3.01732 0.00314 0.39489 0.00000 0.39312 -2.62419 D35 1.28231 -0.00858 -0.27899 0.00000 -0.27780 1.00451 D36 -0.87448 -0.00271 -0.25616 0.00000 -0.25677 -1.13125 D37 -2.91664 -0.00366 -0.25353 0.00000 -0.25285 3.11369 D38 -0.87189 -0.00281 -0.27569 0.00000 -0.27604 -1.14794 D39 -3.02868 0.00307 -0.25286 0.00000 -0.25502 2.99949 D40 1.21234 0.00211 -0.25023 0.00000 -0.25109 0.96125 D41 -2.86965 -0.00536 -0.28467 0.00000 -0.28280 3.13074 D42 1.25675 0.00051 -0.26184 0.00000 -0.26177 0.99498 D43 -0.78542 -0.00044 -0.25921 0.00000 -0.25785 -1.04326 Item Value Threshold Converged? Maximum Force 0.018254 0.000450 NO RMS Force 0.003822 0.000300 NO Maximum Displacement 0.709636 0.001800 NO RMS Displacement 0.171849 0.001200 NO Predicted change in Energy=-3.029441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465723 -0.002619 0.270508 2 1 0 1.580036 -0.187573 1.358348 3 1 0 2.495086 0.059678 -0.135789 4 6 0 0.724464 1.284912 0.052246 5 1 0 1.327396 2.189190 0.007194 6 6 0 -0.611599 1.305056 -0.062200 7 1 0 -1.158748 2.239509 -0.204032 8 6 0 -1.487845 0.090498 0.012737 9 1 0 -2.101431 0.030514 -0.912826 10 1 0 -2.219865 0.218530 0.837325 11 6 0 -0.706040 -1.220547 0.187020 12 1 0 -0.654648 -1.497289 1.258823 13 1 0 -1.267055 -2.044240 -0.296986 14 6 0 0.705446 -1.151799 -0.392718 15 1 0 0.671913 -1.020816 -1.490878 16 1 0 1.236591 -2.108354 -0.217174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109357 0.000000 3 H 1.108398 1.769433 0.000000 4 C 1.501612 2.146187 2.161402 0.000000 5 H 2.211898 2.745623 2.432851 1.087785 0.000000 6 C 2.477089 3.008182 3.347815 1.341106 2.132184 7 H 3.484275 3.979032 4.255211 2.126834 2.495608 8 C 2.966257 3.361530 3.985818 2.514457 3.511427 9 H 3.758452 4.331165 4.661824 3.238913 4.154897 10 H 3.735471 3.856893 4.816943 3.228403 4.141941 11 C 2.491359 2.768607 3.462713 2.888222 3.974104 12 H 2.776109 2.592118 3.780200 3.331429 4.368661 13 H 3.458083 3.780644 4.313486 3.895043 4.974498 14 C 1.529217 2.181942 2.176350 2.477078 3.421836 15 H 2.183882 3.104363 2.515491 2.774955 3.602501 16 H 2.173582 2.507912 2.508146 3.442254 4.304355 6 7 8 9 10 6 C 0.000000 7 H 1.092104 0.000000 8 C 1.499525 2.184844 0.000000 9 H 2.137200 2.504137 1.112094 0.000000 10 H 2.139206 2.508934 1.110041 1.764201 0.000000 11 C 2.539626 3.511389 1.536370 2.173001 2.187580 12 H 3.098402 4.044468 2.183579 3.023810 2.360423 13 H 3.420896 4.286126 2.168359 2.319493 2.704558 14 C 2.807131 3.874506 2.553081 3.089812 3.456624 15 H 3.016323 3.954367 2.856648 3.021735 3.913935 16 H 3.884738 4.964045 3.508613 4.025057 4.298074 11 12 13 14 15 11 C 0.000000 12 H 1.108147 0.000000 13 H 1.107912 1.759187 0.000000 14 C 1.527453 2.167212 2.167112 0.000000 15 H 2.180364 3.089927 2.496472 1.106452 0.000000 16 H 2.173796 2.475632 2.505738 1.108119 1.767462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457935 -0.055181 0.239429 2 1 0 1.578340 -0.214804 1.330619 3 1 0 2.483538 -0.050910 -0.180887 4 6 0 0.772453 1.258046 -0.006310 5 1 0 1.414769 2.132474 -0.084295 6 6 0 -0.562763 1.335516 -0.105121 7 1 0 -1.069200 2.289495 -0.266791 8 6 0 -1.491641 0.164462 0.014846 9 1 0 -2.119613 0.106627 -0.901156 10 1 0 -2.206084 0.348410 0.844258 11 6 0 -0.767302 -1.175306 0.216804 12 1 0 -0.714089 -1.424182 1.295330 13 1 0 -1.371192 -1.985874 -0.236811 14 6 0 0.637976 -1.186731 -0.381674 15 1 0 0.595699 -1.084951 -1.482623 16 1 0 1.127883 -2.161118 -0.185486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7365626 4.5500751 2.5701059 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5958250596 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 0.002246 -0.003497 -0.025220 Ang= 2.93 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999389 -0.006544 0.007848 0.033413 Ang= -4.00 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) = -0.447610888355E-02 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9998 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 0.005423865 0.005134361 -0.003766061 2 1 -0.000176498 0.000348466 0.000001980 3 1 -0.000573208 0.000463042 0.000272638 4 6 -0.005689121 -0.000331585 0.001991101 5 1 -0.000674632 -0.001151492 -0.000182532 6 6 0.002661590 0.005036304 0.002468595 7 1 0.001368055 -0.000784761 -0.000534858 8 6 0.000842003 0.000784073 -0.002913630 9 1 0.000804255 0.000666861 0.000140673 10 1 0.001162164 -0.000915634 0.000230306 11 6 -0.007095242 -0.006117343 0.000720942 12 1 0.000170096 0.001697524 -0.000031094 13 1 -0.000083281 -0.000207829 0.000123170 14 6 0.002663642 -0.006175518 0.001543608 15 1 -0.000200506 0.001272264 0.000463568 16 1 -0.000603184 0.000281266 -0.000528405 ------------------------------------------------------------------- Cartesian Forces: Max 0.007095242 RMS 0.002520507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004998997 RMS 0.001325669 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00371 0.00787 0.01546 0.01690 Eigenvalues --- 0.02872 0.03007 0.03054 0.03090 0.03434 Eigenvalues --- 0.03534 0.03690 0.04924 0.06499 0.06601 Eigenvalues --- 0.07183 0.07495 0.07610 0.08514 0.09427 Eigenvalues --- 0.10161 0.10391 0.10478 0.12697 0.14922 Eigenvalues --- 0.16150 0.24736 0.25047 0.25332 0.25364 Eigenvalues --- 0.25403 0.25442 0.26193 0.27050 0.27397 Eigenvalues --- 0.27998 0.31843 0.35324 0.35940 0.40010 Eigenvalues --- 0.44973 0.71006 RFO step: Lambda=-1.59132451D-03 EMin= 2.49969920D-04 Quartic linear search produced a step of -0.01132. Iteration 1 RMS(Cart)= 0.06776616 RMS(Int)= 0.00234854 Iteration 2 RMS(Cart)= 0.00296780 RMS(Int)= 0.00073899 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00073899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09638 -0.00007 0.00002 0.00264 0.00266 2.09904 R2 2.09457 -0.00061 -0.00005 -0.00191 -0.00196 2.09261 R3 2.83763 0.00031 -0.00009 -0.00306 -0.00278 2.83485 R4 2.88980 0.00500 0.00004 0.00974 0.00979 2.89960 R5 2.05562 -0.00132 -0.00004 0.00047 0.00044 2.05605 R6 2.53432 -0.00455 -0.00010 -0.01022 -0.01018 2.52415 R7 2.06378 -0.00129 -0.00007 -0.00192 -0.00198 2.06179 R8 2.83369 0.00211 0.00007 -0.00262 -0.00273 2.83096 R9 2.10155 -0.00060 -0.00008 -0.00211 -0.00219 2.09936 R10 2.09767 -0.00070 0.00001 -0.00084 -0.00083 2.09684 R11 2.90332 0.00204 0.00019 0.00419 0.00399 2.90731 R12 2.09409 -0.00045 -0.00004 -0.00304 -0.00308 2.09101 R13 2.09365 0.00014 -0.00002 -0.00238 -0.00241 2.09124 R14 2.88647 0.00443 0.00021 0.01453 0.01481 2.90128 R15 2.09089 -0.00030 0.00000 -0.00071 -0.00070 2.09019 R16 2.09404 -0.00062 -0.00006 -0.00408 -0.00414 2.08991 A1 1.84744 0.00003 0.00003 -0.00086 -0.00118 1.84626 A2 1.91384 -0.00068 -0.00007 -0.01086 -0.01005 1.90379 A3 1.92968 -0.00049 -0.00011 -0.01115 -0.01085 1.91883 A4 1.93582 0.00009 0.00003 -0.00571 -0.00532 1.93050 A5 1.92301 0.00094 0.00003 0.00023 0.00105 1.92406 A6 1.91334 0.00009 0.00008 0.02687 0.02482 1.93816 A7 2.03218 -0.00104 -0.00002 -0.01200 -0.01113 2.02105 A8 2.11422 0.00198 0.00000 0.01988 0.01811 2.13233 A9 2.13669 -0.00093 0.00001 -0.00791 -0.00701 2.12968 A10 2.12123 -0.00046 0.00002 -0.00086 0.00010 2.12133 A11 2.17210 -0.00067 -0.00008 -0.00097 -0.00366 2.16844 A12 1.98971 0.00114 0.00007 0.00247 0.00348 1.99319 A13 1.90128 -0.00120 0.00006 -0.00662 -0.00562 1.89567 A14 1.90610 -0.00066 -0.00019 0.00112 0.00188 1.90798 A15 1.98175 0.00291 0.00022 0.00486 0.00198 1.98373 A16 1.83446 0.00086 0.00013 0.00852 0.00831 1.84277 A17 1.90619 0.00015 0.00002 0.00951 0.01047 1.91666 A18 1.92808 -0.00221 -0.00025 -0.01699 -0.01640 1.91167 A19 1.92455 -0.00040 -0.00017 -0.00151 -0.00164 1.92292 A20 1.90413 0.00182 -0.00012 0.00304 0.00394 1.90807 A21 1.97009 -0.00325 0.00032 -0.01530 -0.01690 1.95319 A22 1.83418 -0.00016 0.00018 0.01374 0.01362 1.84780 A23 1.91291 0.00142 -0.00007 0.00143 0.00189 1.91481 A24 1.91302 0.00082 -0.00016 0.00072 0.00107 1.91409 A25 1.90565 0.00084 0.00037 0.01386 0.01245 1.91810 A26 1.93538 -0.00152 -0.00025 -0.01337 -0.01355 1.92183 A27 1.91951 0.00088 -0.00003 -0.00007 0.00089 1.92040 A28 1.93267 -0.00073 -0.00020 -0.00941 -0.00885 1.92381 A29 1.92192 0.00016 -0.00002 -0.00072 -0.00042 1.92150 A30 1.84829 0.00035 0.00010 0.00934 0.00915 1.85744 D1 1.53801 0.00000 0.00096 -0.08307 -0.08193 1.45608 D2 -1.58931 -0.00066 0.00078 -0.08046 -0.07976 -1.66907 D3 -0.49616 0.00032 0.00095 -0.07207 -0.07142 -0.56759 D4 2.65970 -0.00034 0.00076 -0.06946 -0.06925 2.59045 D5 -2.62363 -0.00098 0.00084 -0.08666 -0.08610 -2.70972 D6 0.53224 -0.00164 0.00065 -0.08405 -0.08392 0.44831 D7 1.10154 0.00075 0.00024 0.08748 0.08749 1.18903 D8 -3.04751 -0.00059 0.00007 0.07626 0.07583 -2.97168 D9 -1.00911 -0.00053 0.00003 0.07964 0.07947 -0.92964 D10 3.13761 0.00107 0.00022 0.07988 0.08022 -3.06536 D11 -1.01144 -0.00027 0.00006 0.06866 0.06856 -0.94288 D12 1.02696 -0.00021 0.00002 0.07204 0.07220 1.09915 D13 -1.01046 0.00185 0.00033 0.09064 0.09096 -0.91950 D14 1.12367 0.00051 0.00017 0.07942 0.07930 1.20297 D15 -3.12111 0.00057 0.00013 0.08281 0.08294 -3.03817 D16 3.12316 0.00067 0.00034 0.00809 0.00855 3.13171 D17 0.00090 -0.00032 0.00011 -0.03518 -0.03502 -0.03413 D18 -0.00330 -0.00003 0.00015 0.01087 0.01088 0.00758 D19 -3.12555 -0.00102 -0.00009 -0.03240 -0.03270 3.12493 D20 -2.16443 0.00026 -0.00206 0.13589 0.13422 -2.03021 D21 2.12405 0.00025 -0.00215 0.12873 0.12639 2.25044 D22 -0.03612 0.00155 -0.00184 0.14655 0.14489 0.10878 D23 0.99520 -0.00065 -0.00228 0.09555 0.09353 1.08873 D24 -0.99951 -0.00066 -0.00237 0.08840 0.08570 -0.91380 D25 3.12351 0.00064 -0.00206 0.10622 0.10420 -3.05547 D26 1.66994 -0.00106 0.00272 -0.13641 -0.13397 1.53596 D27 -2.60728 -0.00044 0.00279 -0.11901 -0.11623 -2.72350 D28 -0.47604 -0.00028 0.00271 -0.12623 -0.12337 -0.59941 D29 -2.48767 -0.00051 0.00297 -0.13469 -0.13217 -2.61984 D30 -0.48170 0.00010 0.00304 -0.11730 -0.11443 -0.59612 D31 1.64954 0.00027 0.00296 -0.12451 -0.12157 1.52796 D32 -0.47821 -0.00063 0.00300 -0.12846 -0.12545 -0.60367 D33 1.52776 -0.00001 0.00307 -0.11106 -0.10771 1.42005 D34 -2.62419 0.00015 0.00299 -0.11827 -0.11485 -2.73904 D35 1.00451 -0.00234 -0.00211 0.01287 0.00962 1.01413 D36 -1.13125 -0.00053 -0.00192 0.02648 0.02409 -1.10716 D37 3.11369 -0.00062 -0.00192 0.02112 0.01845 3.13214 D38 -1.14794 -0.00058 -0.00207 0.02453 0.02206 -1.12587 D39 2.99949 0.00124 -0.00188 0.03814 0.03654 3.03602 D40 0.96125 0.00114 -0.00187 0.03278 0.03090 0.99214 D41 3.13074 -0.00164 -0.00216 0.00686 0.00401 3.13475 D42 0.99498 0.00018 -0.00197 0.02047 0.01849 1.01346 D43 -1.04326 0.00009 -0.00197 0.01511 0.01285 -1.03042 Item Value Threshold Converged? Maximum Force 0.004999 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.222404 0.001800 NO RMS Displacement 0.067461 0.001200 NO Predicted change in Energy=-1.060699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478635 0.001270 0.226184 2 1 0 1.677730 -0.189073 1.302255 3 1 0 2.473003 0.087287 -0.253480 4 6 0 0.713225 1.284088 0.088554 5 1 0 1.309952 2.193865 0.088698 6 6 0 -0.618700 1.310703 -0.008503 7 1 0 -1.165721 2.250361 -0.099108 8 6 0 -1.486587 0.089903 -0.034237 9 1 0 -2.003064 0.042654 -1.016680 10 1 0 -2.292266 0.196286 0.721261 11 6 0 -0.717940 -1.219404 0.214421 12 1 0 -0.662309 -1.429102 1.299460 13 1 0 -1.279758 -2.063663 -0.228566 14 6 0 0.697961 -1.173729 -0.377398 15 1 0 0.649413 -1.072895 -1.477802 16 1 0 1.225848 -2.123902 -0.173459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110765 0.000000 3 H 1.107359 1.768939 0.000000 4 C 1.500138 2.138584 2.155490 0.000000 5 H 2.203368 2.699329 2.430524 1.088016 0.000000 6 C 2.483647 3.039902 3.333974 1.335722 2.123469 7 H 3.486667 3.999984 4.235922 2.121165 2.483429 8 C 2.977954 3.446294 3.965655 2.506058 3.501771 9 H 3.697114 4.356536 4.540886 3.184482 4.101908 10 H 3.808257 4.030747 4.865160 3.258313 4.167305 11 C 2.512991 2.825633 3.479725 2.886442 3.972223 12 H 2.789538 2.648294 3.813297 3.274108 4.299029 13 H 3.475554 3.821549 4.325554 3.908961 4.993376 14 C 1.534400 2.179617 2.180892 2.501641 3.454341 15 H 2.178304 3.093105 2.484043 2.830708 3.682656 16 H 2.177147 2.474974 2.539912 3.456273 4.326536 6 7 8 9 10 6 C 0.000000 7 H 1.091055 0.000000 8 C 1.498080 2.185119 0.000000 9 H 2.130924 2.533190 1.110934 0.000000 10 H 2.138996 2.482203 1.109601 1.768525 0.000000 11 C 2.541846 3.512560 1.538483 2.181729 2.177054 12 H 3.036313 3.968358 2.183015 3.054209 2.373385 13 H 3.445543 4.317472 2.172185 2.362386 2.652303 14 C 2.835857 3.908344 2.546915 3.030480 3.467773 15 H 3.073839 4.029831 2.828157 2.914227 3.885894 16 H 3.902061 4.985911 3.503943 3.978802 4.308239 11 12 13 14 15 11 C 0.000000 12 H 1.106516 0.000000 13 H 1.106639 1.766005 0.000000 14 C 1.535290 2.174259 2.173823 0.000000 15 H 2.180537 3.092035 2.502781 1.106081 0.000000 16 H 2.178734 2.493466 2.506936 1.105931 1.771498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473628 -0.026238 0.190521 2 1 0 1.681061 -0.178867 1.271018 3 1 0 2.463764 0.010924 -0.303942 4 6 0 0.744127 1.272074 0.009881 5 1 0 1.367011 2.163066 -0.034010 6 6 0 -0.587609 1.334149 -0.072457 7 1 0 -1.108202 2.285164 -0.194737 8 6 0 -1.490893 0.139514 -0.038287 9 1 0 -2.021241 0.068012 -1.011834 10 1 0 -2.283259 0.300046 0.721713 11 6 0 -0.757486 -1.180874 0.254320 12 1 0 -0.693891 -1.348230 1.346257 13 1 0 -1.349324 -2.025309 -0.147310 14 6 0 0.651341 -1.200996 -0.355530 15 1 0 0.591459 -1.143197 -1.458475 16 1 0 1.153974 -2.157379 -0.119365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7135168 4.5484674 2.5516172 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4801954966 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.004220 -0.000529 -0.007652 Ang= 1.00 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) = -0.559765232160E-02 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 0.9997 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 0.002555340 0.001177388 -0.001319996 2 1 -0.000025107 0.000339897 -0.000132974 3 1 -0.000306362 -0.000074887 -0.000261992 4 6 0.000868219 -0.000106315 0.001486311 5 1 -0.000070079 -0.000466525 0.000212494 6 6 -0.001923876 0.003370557 -0.000847299 7 1 0.000632707 -0.000244185 0.000257173 8 6 -0.000201732 -0.001231952 0.000463217 9 1 0.000614837 -0.000198542 0.000005733 10 1 0.000065772 -0.000375739 -0.000064236 11 6 -0.001689197 -0.001908681 -0.002259786 12 1 0.000217745 0.001164627 -0.000075793 13 1 0.000033638 -0.000178500 0.000445134 14 6 -0.000215935 -0.001814895 0.002376176 15 1 -0.000257022 0.000437064 0.000169202 16 1 -0.000298947 0.000110687 -0.000453363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003370557 RMS 0.001067236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002222955 RMS 0.000513597 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.12D-03 DEPred=-1.06D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-01 DXNew= 3.5676D-01 1.6960D+00 Trust test= 1.06D+00 RLast= 5.65D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00367 0.00783 0.01581 0.01693 Eigenvalues --- 0.02834 0.02986 0.03075 0.03113 0.03357 Eigenvalues --- 0.03473 0.03633 0.04082 0.06511 0.06595 Eigenvalues --- 0.07173 0.07497 0.07610 0.08586 0.09318 Eigenvalues --- 0.10056 0.10385 0.10463 0.12320 0.14271 Eigenvalues --- 0.15369 0.24699 0.25177 0.25316 0.25371 Eigenvalues --- 0.25412 0.25457 0.25731 0.26669 0.27406 Eigenvalues --- 0.27959 0.31672 0.34613 0.36875 0.39846 Eigenvalues --- 0.43972 0.73477 RFO step: Lambda=-7.46542061D-04 EMin= 2.84899132D-04 Quartic linear search produced a step of 0.77661. Iteration 1 RMS(Cart)= 0.10846041 RMS(Int)= 0.01626998 Iteration 2 RMS(Cart)= 0.01646176 RMS(Int)= 0.00242923 Iteration 3 RMS(Cart)= 0.00020156 RMS(Int)= 0.00242188 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00242188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09904 -0.00019 0.00207 -0.00201 0.00005 2.09909 R2 2.09261 -0.00017 -0.00152 0.00259 0.00107 2.09368 R3 2.83485 0.00045 -0.00216 0.00379 0.00328 2.83813 R4 2.89960 0.00156 0.00761 -0.00437 0.00364 2.90324 R5 2.05605 -0.00043 0.00034 0.00146 0.00180 2.05785 R6 2.52415 0.00174 -0.00790 0.00982 0.00270 2.52685 R7 2.06179 -0.00055 -0.00154 -0.00051 -0.00205 2.05974 R8 2.83096 0.00222 -0.00212 0.00584 0.00298 2.83395 R9 2.09936 -0.00028 -0.00170 0.00238 0.00068 2.10004 R10 2.09684 -0.00013 -0.00065 -0.00243 -0.00308 2.09376 R11 2.90731 0.00002 0.00310 -0.00908 -0.00787 2.89945 R12 2.09101 -0.00028 -0.00239 0.00314 0.00075 2.09176 R13 2.09124 -0.00006 -0.00187 -0.00064 -0.00250 2.08874 R14 2.90128 0.00004 0.01150 -0.01400 -0.00260 2.89868 R15 2.09019 -0.00012 -0.00055 0.00100 0.00045 2.09064 R16 2.08991 -0.00032 -0.00321 0.00134 -0.00187 2.08803 A1 1.84626 0.00009 -0.00092 0.00188 0.00019 1.84645 A2 1.90379 -0.00033 -0.00781 -0.00185 -0.00808 1.89570 A3 1.91883 -0.00012 -0.00843 0.00709 -0.00021 1.91862 A4 1.93050 0.00021 -0.00413 -0.00292 -0.00549 1.92502 A5 1.92406 0.00021 0.00081 -0.00760 -0.00496 1.91909 A6 1.93816 -0.00006 0.01927 0.00343 0.01751 1.95567 A7 2.02105 -0.00047 -0.00864 -0.00450 -0.01055 2.01050 A8 2.13233 0.00048 0.01406 0.00554 0.01431 2.14663 A9 2.12968 -0.00001 -0.00544 -0.00118 -0.00399 2.12569 A10 2.12133 0.00012 0.00008 0.00062 0.00434 2.12567 A11 2.16844 -0.00114 -0.00284 -0.00440 -0.01509 2.15335 A12 1.99319 0.00102 0.00270 0.00421 0.01050 2.00369 A13 1.89567 -0.00025 -0.00436 0.00141 0.00017 1.89584 A14 1.90798 -0.00003 0.00146 0.01332 0.01826 1.92623 A15 1.98373 0.00092 0.00154 -0.02454 -0.03379 1.94994 A16 1.84277 0.00032 0.00645 -0.00112 0.00393 1.84670 A17 1.91666 -0.00039 0.00813 -0.00624 0.00397 1.92063 A18 1.91167 -0.00060 -0.01274 0.01877 0.00989 1.92156 A19 1.92292 -0.00055 -0.00127 -0.00060 -0.00083 1.92208 A20 1.90807 0.00042 0.00306 0.00684 0.01378 1.92185 A21 1.95319 -0.00024 -0.01313 -0.01212 -0.03367 1.91952 A22 1.84780 0.00013 0.01058 -0.00476 0.00442 1.85222 A23 1.91481 0.00009 0.00147 0.00037 0.00405 1.91886 A24 1.91409 0.00018 0.00083 0.01087 0.01428 1.92837 A25 1.91810 0.00097 0.00967 -0.01278 -0.00830 1.90980 A26 1.92183 -0.00047 -0.01052 0.00868 -0.00160 1.92023 A27 1.92040 0.00000 0.00069 0.00155 0.00507 1.92548 A28 1.92381 -0.00067 -0.00687 0.00188 -0.00344 1.92037 A29 1.92150 -0.00006 -0.00032 0.00787 0.00907 1.93057 A30 1.85744 0.00019 0.00711 -0.00678 -0.00048 1.85696 D1 1.45608 -0.00016 -0.06363 -0.08508 -0.14843 1.30764 D2 -1.66907 -0.00047 -0.06194 -0.07529 -0.13677 -1.80584 D3 -0.56759 -0.00019 -0.05547 -0.08462 -0.14092 -0.70851 D4 2.59045 -0.00051 -0.05378 -0.07483 -0.12926 2.46119 D5 -2.70972 -0.00056 -0.06686 -0.07526 -0.14289 -2.85261 D6 0.44831 -0.00088 -0.06518 -0.06548 -0.13123 0.31709 D7 1.18903 0.00026 0.06794 0.02833 0.09633 1.28536 D8 -2.97168 -0.00024 0.05889 0.02798 0.08568 -2.88600 D9 -0.92964 -0.00029 0.06172 0.02581 0.08717 -0.84248 D10 -3.06536 0.00042 0.06230 0.03035 0.09355 -2.97181 D11 -0.94288 -0.00008 0.05325 0.03000 0.08289 -0.85999 D12 1.09915 -0.00013 0.05607 0.02783 0.08438 1.18353 D13 -0.91950 0.00079 0.07064 0.02370 0.09514 -0.82436 D14 1.20297 0.00029 0.06159 0.02335 0.08449 1.28746 D15 -3.03817 0.00024 0.06441 0.02118 0.08597 -2.95220 D16 3.13171 0.00013 0.00664 -0.01683 -0.01112 3.12059 D17 -0.03413 -0.00001 -0.02720 0.00644 -0.02150 -0.05563 D18 0.00758 -0.00020 0.00845 -0.00642 0.00134 0.00892 D19 3.12493 -0.00033 -0.02540 0.01685 -0.00904 3.11589 D20 -2.03021 0.00033 0.10423 0.11798 0.22276 -1.80745 D21 2.25044 0.00011 0.09816 0.11146 0.20809 2.45853 D22 0.10878 0.00026 0.11253 0.09433 0.20563 0.31440 D23 1.08873 0.00019 0.07263 0.13969 0.21299 1.30172 D24 -0.91380 -0.00003 0.06656 0.13317 0.19832 -0.71548 D25 -3.05547 0.00012 0.08093 0.11603 0.19586 -2.85961 D26 1.53596 -0.00022 -0.10404 -0.14068 -0.24523 1.29074 D27 -2.72350 -0.00014 -0.09026 -0.14281 -0.23226 -2.95577 D28 -0.59941 0.00023 -0.09581 -0.13237 -0.22723 -0.82665 D29 -2.61984 -0.00020 -0.10265 -0.16058 -0.26514 -2.88498 D30 -0.59612 -0.00011 -0.08887 -0.16271 -0.25217 -0.84830 D31 1.52796 0.00025 -0.09441 -0.15226 -0.24714 1.28082 D32 -0.60367 -0.00038 -0.09743 -0.15478 -0.25239 -0.85605 D33 1.42005 -0.00029 -0.08365 -0.15691 -0.23942 1.18063 D34 -2.73904 0.00007 -0.08919 -0.14647 -0.23439 -2.97343 D35 1.01413 -0.00071 0.00747 0.08207 0.08644 1.10057 D36 -1.10716 -0.00033 0.01871 0.07837 0.09599 -1.01117 D37 3.13214 -0.00012 0.01433 0.08080 0.09320 -3.05784 D38 -1.12587 0.00009 0.01714 0.09085 0.10713 -1.01874 D39 3.03602 0.00048 0.02837 0.08715 0.11668 -3.13048 D40 0.99214 0.00068 0.02399 0.08958 0.11389 1.10603 D41 3.13475 -0.00021 0.00312 0.09017 0.09105 -3.05738 D42 1.01346 0.00018 0.01436 0.08647 0.10061 1.11407 D43 -1.03042 0.00038 0.00998 0.08890 0.09782 -0.93260 Item Value Threshold Converged? Maximum Force 0.002223 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.451312 0.001800 NO RMS Displacement 0.118209 0.001200 NO Predicted change in Energy=-6.865098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485749 -0.005824 0.169183 2 1 0 1.804639 -0.212599 1.212933 3 1 0 2.420402 0.110315 -0.414285 4 6 0 0.699021 1.273399 0.152749 5 1 0 1.290111 2.182443 0.253283 6 6 0 -0.634200 1.307082 0.055965 7 1 0 -1.187070 2.246378 0.065235 8 6 0 -1.480216 0.080787 -0.115603 9 1 0 -1.807361 0.020835 -1.175959 10 1 0 -2.408994 0.166354 0.482437 11 6 0 -0.718692 -1.193381 0.272621 12 1 0 -0.622986 -1.259451 1.373406 13 1 0 -1.288852 -2.087150 -0.040132 14 6 0 0.672166 -1.190352 -0.374214 15 1 0 0.578493 -1.112832 -1.473830 16 1 0 1.197212 -2.141354 -0.172191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110793 0.000000 3 H 1.107926 1.769541 0.000000 4 C 1.501873 2.134145 2.153473 0.000000 5 H 2.198604 2.630949 2.452940 1.088970 0.000000 6 C 2.496141 3.097732 3.314208 1.337153 2.123243 7 H 3.496739 4.039072 4.219782 2.124073 2.485131 8 C 2.980864 3.555469 3.912148 2.498681 3.496819 9 H 3.557344 4.336802 4.296759 3.101021 4.038516 10 H 3.911111 4.293243 4.912261 3.315719 4.219064 11 C 2.506103 2.865889 3.467762 2.847680 3.928339 12 H 2.732855 2.648587 3.786068 3.106933 4.094050 13 H 3.474786 3.828029 4.327518 3.909237 4.996655 14 C 1.536328 2.181177 2.179374 2.519619 3.485879 15 H 2.179007 3.087483 2.451806 2.890395 3.787896 16 H 2.181806 2.451047 2.573872 3.466168 4.345673 6 7 8 9 10 6 C 0.000000 7 H 1.089968 0.000000 8 C 1.499659 2.192811 0.000000 9 H 2.132692 2.622664 1.111294 0.000000 10 H 2.152448 2.448194 1.107972 1.770146 0.000000 11 C 2.511253 3.477690 1.534321 2.181263 2.179455 12 H 2.884938 3.784222 2.179043 3.088874 2.452869 13 H 3.458123 4.336004 2.177675 2.450012 2.570229 14 C 2.851109 3.932047 2.513051 2.873644 3.473910 15 H 3.109160 4.095147 2.740035 2.658238 3.793201 16 H 3.911245 4.999337 3.479904 3.835372 4.331140 11 12 13 14 15 11 C 0.000000 12 H 1.106912 0.000000 13 H 1.105314 1.768207 0.000000 14 C 1.533914 2.176320 2.182075 0.000000 15 H 2.176986 3.093833 2.547894 1.106318 0.000000 16 H 2.183392 2.545535 2.490159 1.104939 1.770574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483602 0.070508 0.122587 2 1 0 1.823803 -0.058176 1.172142 3 1 0 2.405360 0.185990 -0.481173 4 6 0 0.646798 1.314853 0.038993 5 1 0 1.202752 2.250558 0.073991 6 6 0 -0.687846 1.290888 -0.039299 7 1 0 -1.277232 2.206866 -0.079764 8 6 0 -1.486884 0.024501 -0.121642 9 1 0 -1.825007 -0.114177 -1.171125 10 1 0 -2.410553 0.111319 0.484079 11 6 0 -0.670683 -1.192547 0.333056 12 1 0 -0.558301 -1.185965 1.434228 13 1 0 -1.209056 -2.125470 0.085006 14 6 0 0.710541 -1.176204 -0.333910 15 1 0 0.599752 -1.171214 -1.434656 16 1 0 1.275306 -2.091728 -0.081432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7346095 4.5588031 2.5698913 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6402519499 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999399 0.007878 -0.002001 -0.033704 Ang= 3.97 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) = -0.594025120583E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9997 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 0.002045691 0.001202520 -0.001467719 2 1 -0.000026990 0.000005025 -0.000157413 3 1 -0.000311216 0.000096875 -0.000101462 4 6 0.000203235 0.000040757 0.001288153 5 1 -0.000210351 -0.000512723 0.000017082 6 6 -0.000544319 0.002856016 -0.001521194 7 1 0.000666947 -0.000384085 0.000134392 8 6 -0.001387764 0.000724603 0.001160588 9 1 0.000024259 -0.000120944 0.000322205 10 1 0.000325577 -0.000054788 0.000116563 11 6 -0.001908705 -0.003598060 -0.001891994 12 1 -0.000117313 0.000352269 -0.000170892 13 1 0.000156158 -0.000019389 -0.000019228 14 6 0.001090291 -0.000861833 0.002265332 15 1 0.000137632 0.000025997 0.000052525 16 1 -0.000143133 0.000247759 -0.000026938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598060 RMS 0.001049635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018329 RMS 0.000509929 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.43D-04 DEPred=-6.87D-04 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.04D+00 DXMaxT set to 3.57D-01 ITU= 0 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00126 0.00318 0.00732 0.01569 0.01624 Eigenvalues --- 0.02495 0.02908 0.03060 0.03107 0.03133 Eigenvalues --- 0.03450 0.03573 0.03927 0.06502 0.06575 Eigenvalues --- 0.07160 0.07496 0.07606 0.08507 0.09195 Eigenvalues --- 0.10011 0.10372 0.10446 0.11453 0.13289 Eigenvalues --- 0.15185 0.24592 0.25164 0.25187 0.25360 Eigenvalues --- 0.25382 0.25433 0.25565 0.26339 0.27362 Eigenvalues --- 0.27926 0.31128 0.34258 0.36477 0.39523 Eigenvalues --- 0.43933 0.72333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.07411604D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63895 0.36105 Iteration 1 RMS(Cart)= 0.04832625 RMS(Int)= 0.00123671 Iteration 2 RMS(Cart)= 0.00173435 RMS(Int)= 0.00036973 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00036972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09909 -0.00016 -0.00002 -0.00090 -0.00092 2.09817 R2 2.09368 -0.00020 -0.00039 -0.00237 -0.00276 2.09091 R3 2.83813 0.00048 -0.00118 -0.00672 -0.00802 2.83011 R4 2.90324 0.00115 -0.00132 0.00707 0.00538 2.90861 R5 2.05785 -0.00054 -0.00065 -0.00171 -0.00236 2.05550 R6 2.52685 0.00087 -0.00098 -0.00100 -0.00161 2.52524 R7 2.05974 -0.00067 0.00074 -0.01016 -0.00942 2.05032 R8 2.83395 0.00202 -0.00108 0.01728 0.01671 2.85066 R9 2.10004 -0.00031 -0.00025 -0.00477 -0.00501 2.09503 R10 2.09376 -0.00021 0.00111 -0.00354 -0.00243 2.09134 R11 2.89945 0.00189 0.00284 0.00929 0.01237 2.91182 R12 2.09176 -0.00020 -0.00027 0.00098 0.00071 2.09247 R13 2.08874 -0.00006 0.00090 -0.00661 -0.00571 2.08304 R14 2.89868 0.00129 0.00094 0.00671 0.00708 2.90576 R15 2.09064 -0.00006 -0.00016 0.00423 0.00407 2.09471 R16 2.08803 -0.00029 0.00068 -0.00726 -0.00658 2.08145 A1 1.84645 0.00006 -0.00007 0.00736 0.00727 1.85371 A2 1.89570 -0.00010 0.00292 -0.01187 -0.00908 1.88662 A3 1.91862 -0.00018 0.00008 -0.00127 -0.00103 1.91759 A4 1.92502 0.00009 0.00198 -0.00420 -0.00193 1.92309 A5 1.91909 0.00021 0.00179 -0.00978 -0.00802 1.91107 A6 1.95567 -0.00008 -0.00632 0.01899 0.01248 1.96815 A7 2.01050 -0.00045 0.00381 -0.01810 -0.01459 1.99591 A8 2.14663 0.00067 -0.00517 0.02440 0.01976 2.16639 A9 2.12569 -0.00022 0.00144 -0.00602 -0.00488 2.12081 A10 2.12567 -0.00015 -0.00157 -0.00251 -0.00473 2.12094 A11 2.15335 -0.00051 0.00545 -0.01244 -0.00587 2.14749 A12 2.00369 0.00066 -0.00379 0.01545 0.01101 2.01470 A13 1.89584 -0.00039 -0.00006 -0.00666 -0.00723 1.88861 A14 1.92623 0.00017 -0.00659 -0.00281 -0.00952 1.91671 A15 1.94994 0.00050 0.01220 0.01293 0.02651 1.97644 A16 1.84670 0.00014 -0.00142 0.01719 0.01590 1.86260 A17 1.92063 -0.00022 -0.00143 -0.00883 -0.01037 1.91026 A18 1.92156 -0.00023 -0.00357 -0.01170 -0.01583 1.90573 A19 1.92208 -0.00046 0.00030 -0.03778 -0.03696 1.88512 A20 1.92185 0.00059 -0.00497 0.01376 0.00829 1.93014 A21 1.91952 -0.00039 0.01216 0.01620 0.02804 1.94756 A22 1.85222 0.00001 -0.00160 0.01981 0.01833 1.87055 A23 1.91886 -0.00014 -0.00146 -0.01863 -0.01998 1.89888 A24 1.92837 0.00040 -0.00516 0.00606 0.00075 1.92913 A25 1.90980 0.00097 0.00300 0.04417 0.04595 1.95575 A26 1.92023 -0.00067 0.00058 -0.03356 -0.03203 1.88820 A27 1.92548 0.00002 -0.00183 0.00579 0.00338 1.92885 A28 1.92037 -0.00038 0.00124 -0.02771 -0.02590 1.89447 A29 1.93057 -0.00013 -0.00327 0.00521 0.00177 1.93234 A30 1.85696 0.00015 0.00017 0.00395 0.00389 1.86084 D1 1.30764 0.00002 0.05359 -0.09637 -0.04266 1.26499 D2 -1.80584 -0.00016 0.04938 -0.10756 -0.05802 -1.86387 D3 -0.70851 -0.00006 0.05088 -0.09612 -0.04515 -0.75366 D4 2.46119 -0.00023 0.04667 -0.10730 -0.06051 2.40068 D5 -2.85261 -0.00033 0.05159 -0.09382 -0.04218 -2.89479 D6 0.31709 -0.00051 0.04738 -0.10501 -0.05755 0.25954 D7 1.28536 0.00029 -0.03478 0.12219 0.08778 1.37314 D8 -2.88600 0.00001 -0.03093 0.09489 0.06380 -2.82220 D9 -0.84248 -0.00020 -0.03147 0.08297 0.05152 -0.79096 D10 -2.97181 0.00038 -0.03377 0.12468 0.09133 -2.88049 D11 -0.85999 0.00010 -0.02993 0.09739 0.06735 -0.79264 D12 1.18353 -0.00010 -0.03046 0.08547 0.05506 1.23860 D13 -0.82436 0.00059 -0.03435 0.12548 0.09172 -0.73264 D14 1.28746 0.00031 -0.03050 0.09818 0.06774 1.35520 D15 -2.95220 0.00010 -0.03104 0.08626 0.05546 -2.89674 D16 3.12059 0.00002 0.00401 0.01500 0.01928 3.13988 D17 -0.05563 0.00011 0.00776 0.03386 0.04168 -0.01395 D18 0.00892 -0.00017 -0.00048 0.00323 0.00298 0.01190 D19 3.11589 -0.00008 0.00327 0.02209 0.02537 3.14126 D20 -1.80745 0.00003 -0.08043 0.01697 -0.06338 -1.87083 D21 2.45853 -0.00002 -0.07513 0.00170 -0.07310 2.38543 D22 0.31440 -0.00019 -0.07424 0.00969 -0.06433 0.25007 D23 1.30172 0.00010 -0.07690 0.03435 -0.04250 1.25922 D24 -0.71548 0.00005 -0.07160 0.01908 -0.05223 -0.76771 D25 -2.85961 -0.00012 -0.07071 0.02707 -0.04346 -2.90307 D26 1.29074 0.00028 0.08854 -0.01294 0.07578 1.36652 D27 -2.95577 0.00037 0.08386 -0.00306 0.08093 -2.87484 D28 -0.82665 0.00101 0.08204 0.02425 0.10681 -0.71984 D29 -2.88498 -0.00003 0.09573 -0.01882 0.07700 -2.80798 D30 -0.84830 0.00006 0.09105 -0.00894 0.08215 -0.76614 D31 1.28082 0.00070 0.08923 0.01837 0.10803 1.38886 D32 -0.85605 -0.00012 0.09112 -0.00998 0.08111 -0.77495 D33 1.18063 -0.00003 0.08644 -0.00010 0.08626 1.26689 D34 -2.97343 0.00061 0.08463 0.02722 0.11214 -2.86130 D35 1.10057 -0.00114 -0.03121 -0.09306 -0.12414 0.97643 D36 -1.01117 -0.00068 -0.03466 -0.06223 -0.09657 -1.10774 D37 -3.05784 -0.00056 -0.03365 -0.05329 -0.08676 3.13858 D38 -1.01874 -0.00023 -0.03868 -0.04443 -0.08303 -1.10177 D39 -3.13048 0.00023 -0.04213 -0.01359 -0.05546 3.09724 D40 1.10603 0.00035 -0.04112 -0.00465 -0.04565 1.06038 D41 -3.05738 -0.00039 -0.03288 -0.06104 -0.09381 3.13200 D42 1.11407 0.00006 -0.03632 -0.03020 -0.06624 1.04783 D43 -0.93260 0.00018 -0.03532 -0.02126 -0.05643 -0.98903 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.194278 0.001800 NO RMS Displacement 0.048022 0.001200 NO Predicted change in Energy=-5.031988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495797 0.008284 0.158673 2 1 0 1.853814 -0.170250 1.194399 3 1 0 2.401878 0.126425 -0.465284 4 6 0 0.696763 1.274944 0.154560 5 1 0 1.290478 2.180219 0.260004 6 6 0 -0.634431 1.321216 0.047433 7 1 0 -1.171339 2.264035 0.050720 8 6 0 -1.491043 0.088374 -0.100562 9 1 0 -1.859979 0.046214 -1.145165 10 1 0 -2.383168 0.171128 0.549072 11 6 0 -0.741624 -1.216266 0.231942 12 1 0 -0.689606 -1.309836 1.334041 13 1 0 -1.299370 -2.090015 -0.142939 14 6 0 0.688636 -1.206720 -0.332562 15 1 0 0.630842 -1.159444 -1.438514 16 1 0 1.211772 -2.143660 -0.084219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110305 0.000000 3 H 1.106464 1.772833 0.000000 4 C 1.497631 2.123350 2.147259 0.000000 5 H 2.183970 2.591360 2.445265 1.087722 0.000000 6 C 2.504802 3.119512 3.302965 1.336298 2.118571 7 H 3.494808 4.047875 4.195655 2.116339 2.472117 8 C 2.999138 3.596091 3.910154 2.501905 3.498954 9 H 3.600370 4.394618 4.316491 3.120254 4.056334 10 H 3.901961 4.299418 4.891583 3.295455 4.197103 11 C 2.551655 2.959184 3.488632 2.877685 3.958072 12 H 2.809789 2.790545 3.854568 3.161373 4.153886 13 H 3.508103 3.926390 4.326171 3.923774 5.010446 14 C 1.539173 2.182548 2.174877 2.529033 3.490659 15 H 2.159338 3.066984 2.395246 2.910064 3.804396 16 H 2.184153 2.437504 2.591303 3.465415 4.338272 6 7 8 9 10 6 C 0.000000 7 H 1.084984 0.000000 8 C 1.508504 2.204223 0.000000 9 H 2.133046 2.612106 1.108642 0.000000 10 H 2.152307 2.469240 1.106689 1.777574 0.000000 11 C 2.546438 3.511409 1.540868 2.177383 2.172580 12 H 2.929306 3.827733 2.157632 3.058612 2.382768 13 H 3.480643 4.360235 2.187216 2.425327 2.601204 14 C 2.878430 3.956331 2.545995 2.953914 3.480190 15 H 3.156363 4.145586 2.801707 2.782778 3.847750 16 H 3.928251 5.012505 3.505346 3.918777 4.322371 11 12 13 14 15 11 C 0.000000 12 H 1.107286 0.000000 13 H 1.102295 1.778190 0.000000 14 C 1.537660 2.165120 2.183652 0.000000 15 H 2.162710 3.074616 2.504036 1.108470 0.000000 16 H 2.185354 2.514351 2.512402 1.101455 1.772083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496175 0.023606 0.111567 2 1 0 1.869654 -0.093134 1.150635 3 1 0 2.392824 0.102318 -0.531931 4 6 0 0.698487 1.289288 0.043435 5 1 0 1.294671 2.198102 0.085378 6 6 0 -0.634127 1.331637 -0.046219 7 1 0 -1.169944 2.273998 -0.091467 8 6 0 -1.494164 0.093805 -0.107004 9 1 0 -1.878924 -0.010261 -1.141516 10 1 0 -2.376259 0.217140 0.549848 11 6 0 -0.741150 -1.189981 0.291916 12 1 0 -0.672541 -1.217331 1.396736 13 1 0 -1.305419 -2.083568 -0.021382 14 6 0 0.680404 -1.217119 -0.293615 15 1 0 0.605914 -1.236200 -1.399414 16 1 0 1.206268 -2.138480 0.002635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6876341 4.5249830 2.5227718 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2833349957 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.000563 0.001332 0.020187 Ang= -2.32 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) = -0.578008675356E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9997 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 -0.002253530 -0.003267781 0.002590797 2 1 0.000573923 -0.000693218 0.000161079 3 1 0.000583784 0.000094556 -0.000199507 4 6 0.000082467 0.001651079 -0.000864678 5 1 0.000202835 0.001168088 -0.000036037 6 6 -0.001025669 -0.006938729 0.000401967 7 1 -0.001570242 0.000538420 -0.000001894 8 6 0.003659875 0.001878826 -0.001531247 9 1 -0.000899785 0.000242796 -0.000392246 10 1 -0.000551901 0.000416736 -0.000413047 11 6 0.004113808 0.005365128 0.003974479 12 1 -0.000258312 -0.002070378 0.000596405 13 1 -0.000120740 0.000132423 -0.000245963 14 6 -0.002989159 0.003380060 -0.004360745 15 1 0.000338885 -0.001373395 -0.000585762 16 1 0.000113762 -0.000524609 0.000906399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006938729 RMS 0.002095499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005662023 RMS 0.000986131 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= 1.60D-04 DEPred=-5.03D-04 R=-3.18D-01 Trust test=-3.18D-01 RLast= 4.80D-01 DXMaxT set to 1.78D-01 ITU= -1 0 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00124 0.00333 0.00768 0.01583 0.01677 Eigenvalues --- 0.02878 0.03002 0.03104 0.03126 0.03442 Eigenvalues --- 0.03554 0.03932 0.04385 0.06511 0.06616 Eigenvalues --- 0.07171 0.07495 0.07612 0.08567 0.09338 Eigenvalues --- 0.10047 0.10385 0.10479 0.11935 0.14161 Eigenvalues --- 0.15526 0.24613 0.25187 0.25346 0.25358 Eigenvalues --- 0.25409 0.25437 0.25911 0.26728 0.27443 Eigenvalues --- 0.27920 0.31521 0.34421 0.36596 0.40050 Eigenvalues --- 0.45539 0.72321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.21170661D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40900 0.42308 0.16792 Iteration 1 RMS(Cart)= 0.01650943 RMS(Int)= 0.00046239 Iteration 2 RMS(Cart)= 0.00031054 RMS(Int)= 0.00040438 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00040438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09817 0.00045 0.00054 -0.00006 0.00047 2.09864 R2 2.09091 0.00060 0.00145 0.00074 0.00220 2.09311 R3 2.83011 0.00126 0.00419 0.00090 0.00501 2.83512 R4 2.90861 -0.00167 -0.00379 -0.00037 -0.00397 2.90465 R5 2.05550 0.00108 0.00109 0.00017 0.00126 2.05676 R6 2.52524 0.00001 0.00050 0.00035 0.00062 2.52586 R7 2.05032 0.00124 0.00591 0.00032 0.00623 2.05656 R8 2.85066 -0.00566 -0.01038 -0.00256 -0.01311 2.83754 R9 2.09503 0.00066 0.00285 0.00020 0.00304 2.09807 R10 2.09134 0.00023 0.00195 0.00039 0.00234 2.09368 R11 2.91182 -0.00166 -0.00599 0.00065 -0.00524 2.90657 R12 2.09247 0.00076 -0.00054 0.00010 -0.00045 2.09202 R13 2.08304 0.00004 0.00379 0.00071 0.00450 2.08754 R14 2.90576 -0.00234 -0.00375 -0.00085 -0.00444 2.90132 R15 2.09471 0.00051 -0.00248 0.00001 -0.00247 2.09224 R16 2.08145 0.00070 0.00421 0.00140 0.00561 2.08706 A1 1.85371 -0.00021 -0.00433 -0.00029 -0.00441 1.84930 A2 1.88662 0.00077 0.00673 0.00138 0.00773 1.89435 A3 1.91759 -0.00007 0.00065 -0.00131 -0.00101 1.91657 A4 1.92309 -0.00008 0.00206 -0.00272 -0.00118 1.92192 A5 1.91107 -0.00001 0.00557 -0.00110 0.00400 1.91508 A6 1.96815 -0.00038 -0.01032 0.00382 -0.00508 1.96307 A7 1.99591 0.00132 0.01040 0.00007 0.00998 2.00589 A8 2.16639 -0.00165 -0.01408 0.00047 -0.01260 2.15379 A9 2.12081 0.00033 0.00355 -0.00051 0.00256 2.12337 A10 2.12094 0.00040 0.00207 0.00042 0.00206 2.12300 A11 2.14749 0.00143 0.00600 0.00022 0.00715 2.15463 A12 2.01470 -0.00184 -0.00827 -0.00059 -0.00929 2.00541 A13 1.88861 0.00049 0.00424 0.00263 0.00655 1.89516 A14 1.91671 -0.00046 0.00256 -0.00016 0.00195 1.91867 A15 1.97644 -0.00048 -0.00999 -0.00075 -0.00952 1.96692 A16 1.86260 -0.00053 -0.01006 -0.00301 -0.01288 1.84972 A17 1.91026 0.00044 0.00546 0.00137 0.00658 1.91684 A18 1.90573 0.00054 0.00769 -0.00021 0.00707 1.91280 A19 1.88512 0.00122 0.02198 0.00369 0.02543 1.91056 A20 1.93014 -0.00088 -0.00721 -0.00238 -0.01016 1.91998 A21 1.94756 0.00046 -0.01092 0.00099 -0.00858 1.93899 A22 1.87055 -0.00039 -0.01158 -0.00296 -0.01431 1.85624 A23 1.89888 0.00027 0.01113 0.00287 0.01362 1.91249 A24 1.92913 -0.00065 -0.00284 -0.00213 -0.00538 1.92375 A25 1.95575 -0.00102 -0.02576 0.00420 -0.02013 1.93562 A26 1.88820 0.00122 0.01920 0.00338 0.02223 1.91043 A27 1.92885 -0.00017 -0.00285 -0.00357 -0.00689 1.92197 A28 1.89447 0.00066 0.01588 0.00216 0.01754 1.91201 A29 1.93234 -0.00024 -0.00257 -0.00340 -0.00632 1.92602 A30 1.86084 -0.00035 -0.00222 -0.00284 -0.00476 1.85609 D1 1.26499 0.00017 0.05014 -0.02146 0.02855 1.29354 D2 -1.86387 0.00026 0.05726 -0.02398 0.03314 -1.83073 D3 -0.75366 0.00003 0.05035 -0.02042 0.03009 -0.72357 D4 2.40068 0.00011 0.05747 -0.02294 0.03468 2.43535 D5 -2.89479 0.00037 0.04892 -0.01970 0.02936 -2.86544 D6 0.25954 0.00046 0.05605 -0.02222 0.03394 0.29348 D7 1.37314 -0.00044 -0.06806 0.02596 -0.04215 1.33099 D8 -2.82220 0.00055 -0.05209 0.03340 -0.01837 -2.84057 D9 -0.79096 0.00074 -0.04508 0.02999 -0.01504 -0.80600 D10 -2.88049 -0.00074 -0.06968 0.02423 -0.04575 -2.92624 D11 -0.79264 0.00025 -0.05372 0.03167 -0.02197 -0.81461 D12 1.23860 0.00044 -0.04671 0.02825 -0.01864 1.21996 D13 -0.73264 -0.00112 -0.07018 0.02258 -0.04788 -0.78052 D14 1.35520 -0.00013 -0.05422 0.03001 -0.02410 1.33110 D15 -2.89674 0.00006 -0.04721 0.02660 -0.02077 -2.91751 D16 3.13988 -0.00002 -0.00953 0.00113 -0.00834 3.13153 D17 -0.01395 0.00017 -0.02102 0.00578 -0.01513 -0.02908 D18 0.01190 0.00007 -0.00198 -0.00157 -0.00350 0.00840 D19 3.14126 0.00026 -0.01348 0.00308 -0.01029 3.13097 D20 -1.87083 -0.00050 0.00005 0.00632 0.00628 -1.86454 D21 2.38543 0.00010 0.00826 0.00851 0.01692 2.40235 D22 0.25007 0.00008 0.00349 0.00943 0.01301 0.26308 D23 1.25922 -0.00031 -0.01065 0.01072 -0.00003 1.25919 D24 -0.76771 0.00029 -0.00244 0.01291 0.01061 -0.75709 D25 -2.90307 0.00027 -0.00721 0.01383 0.00670 -2.89636 D26 1.36652 -0.00013 -0.00361 -0.00051 -0.00404 1.36248 D27 -2.87484 -0.00037 -0.00883 -0.00323 -0.01219 -2.88702 D28 -0.71984 -0.00152 -0.02497 -0.00700 -0.03217 -0.75200 D29 -2.80798 0.00048 -0.00099 0.00332 0.00260 -2.80538 D30 -0.76614 0.00023 -0.00621 0.00060 -0.00555 -0.77169 D31 1.38886 -0.00091 -0.02235 -0.00316 -0.02553 1.36333 D32 -0.77495 0.00040 -0.00555 0.00037 -0.00513 -0.78008 D33 1.26689 0.00015 -0.01077 -0.00235 -0.01328 1.25361 D34 -2.86130 -0.00099 -0.02691 -0.00612 -0.03326 -2.89456 D35 0.97643 0.00202 0.05885 -0.00913 0.05024 1.02666 D36 -1.10774 0.00070 0.04095 -0.01732 0.02371 -1.08403 D37 3.13858 0.00088 0.03563 -0.01324 0.02271 -3.12190 D38 -1.10177 0.00005 0.03108 -0.01614 0.01509 -1.08668 D39 3.09724 -0.00126 0.01318 -0.02433 -0.01143 3.08581 D40 1.06038 -0.00109 0.00786 -0.02025 -0.01243 1.04794 D41 3.13200 0.00075 0.04015 -0.01304 0.02749 -3.12369 D42 1.04783 -0.00057 0.02225 -0.02123 0.00097 1.04880 D43 -0.98903 -0.00040 0.01693 -0.01715 -0.00003 -0.98907 Item Value Threshold Converged? Maximum Force 0.005662 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.058053 0.001800 NO RMS Displacement 0.016655 0.001200 NO Predicted change in Energy=-3.815078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491300 0.003329 0.166352 2 1 0 1.827016 -0.189991 1.207147 3 1 0 2.414357 0.120385 -0.434564 4 6 0 0.699517 1.277550 0.149464 5 1 0 1.290733 2.186329 0.245240 6 6 0 -0.632602 1.314823 0.046308 7 1 0 -1.179065 2.255960 0.046199 8 6 0 -1.486047 0.088157 -0.100719 9 1 0 -1.857298 0.038582 -1.145886 10 1 0 -2.386408 0.175574 0.538979 11 6 0 -0.730303 -1.205715 0.246376 12 1 0 -0.666911 -1.312150 1.346473 13 1 0 -1.294351 -2.082459 -0.118973 14 6 0 0.683580 -1.197296 -0.351995 15 1 0 0.618300 -1.148873 -1.456174 16 1 0 1.207604 -2.139556 -0.112631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110555 0.000000 3 H 1.107627 1.771022 0.000000 4 C 1.500281 2.131578 2.149604 0.000000 5 H 2.193613 2.619114 2.448017 1.088389 0.000000 6 C 2.499078 3.108333 3.307852 1.336627 2.120923 7 H 3.495659 4.045615 4.207671 2.120618 2.478784 8 C 2.990504 3.572711 3.914798 2.500787 3.497502 9 H 3.596710 4.377577 4.331248 3.122544 4.056865 10 H 3.899377 4.281709 4.898793 3.299849 4.201284 11 C 2.530555 2.914559 3.480101 2.867120 3.948487 12 H 2.789453 2.738307 3.836465 3.163306 4.157456 13 H 3.491671 3.883679 4.325116 3.916276 5.003784 14 C 1.537074 2.180146 2.176853 2.525188 3.489161 15 H 2.173083 3.077942 2.424979 2.910704 3.804017 16 H 2.179511 2.434397 2.582097 3.464600 4.341458 6 7 8 9 10 6 C 0.000000 7 H 1.088283 0.000000 8 C 1.501564 2.194355 0.000000 9 H 2.133073 2.607265 1.110252 0.000000 10 H 2.148592 2.455303 1.107929 1.771298 0.000000 11 C 2.530353 3.496377 1.538093 2.181006 2.176295 12 H 2.931313 3.832026 2.173985 3.074631 2.412890 13 H 3.465076 4.343092 2.179140 2.422865 2.593107 14 C 2.863865 3.943727 2.534326 2.934914 3.478999 15 H 3.145157 4.132861 2.792092 2.763135 3.842274 16 H 3.917187 5.004196 3.495512 3.899427 4.324505 11 12 13 14 15 11 C 0.000000 12 H 1.107051 0.000000 13 H 1.104676 1.770477 0.000000 14 C 1.535312 2.172974 2.179454 0.000000 15 H 2.172703 3.087598 2.513548 1.107166 0.000000 16 H 2.180924 2.515431 2.502614 1.104423 1.770265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489760 0.050346 0.120826 2 1 0 1.843287 -0.073943 1.166246 3 1 0 2.402082 0.149714 -0.499361 4 6 0 0.671631 1.305326 0.039986 5 1 0 1.245148 2.229756 0.073103 6 6 0 -0.662234 1.309931 -0.045772 7 1 0 -1.228003 2.238354 -0.093699 8 6 0 -1.492009 0.059982 -0.107383 9 1 0 -1.876094 -0.059111 -1.142253 10 1 0 -2.385353 0.167445 0.539063 11 6 0 -0.705087 -1.195661 0.304738 12 1 0 -0.624806 -1.235113 1.408169 13 1 0 -1.255710 -2.103633 0.000256 14 6 0 0.700193 -1.194819 -0.313623 15 1 0 0.619171 -1.213545 -1.417661 16 1 0 1.246752 -2.110559 -0.026494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7072985 4.5394368 2.5415108 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4149720317 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000367 -0.000402 -0.010848 Ang= -1.24 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) = -0.617559351824E-02 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 0.9997 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 0.000032900 -0.000335714 0.000191148 2 1 0.000093496 -0.000059829 0.000020709 3 1 0.000045818 0.000002448 -0.000064149 4 6 0.000183570 0.000188259 0.000098845 5 1 0.000037781 0.000099305 0.000026391 6 6 -0.000495357 -0.000608135 -0.000215707 7 1 -0.000133809 0.000069793 0.000018021 8 6 0.000633607 -0.000000778 0.000149803 9 1 0.000043004 -0.000015106 -0.000035568 10 1 -0.000061012 -0.000004032 -0.000061327 11 6 0.000244012 0.000428316 0.000003613 12 1 0.000061951 -0.000007469 -0.000036153 13 1 0.000011223 -0.000045342 0.000021083 14 6 -0.000599764 0.000431407 -0.000219234 15 1 -0.000019197 -0.000063213 -0.000009767 16 1 -0.000078225 -0.000079910 0.000112291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633607 RMS 0.000216702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563337 RMS 0.000125577 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -3.96D-04 DEPred=-3.82D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 3.0000D-01 4.9847D-01 Trust test= 1.04D+00 RLast= 1.66D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 0 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00132 0.00337 0.00784 0.01582 0.01678 Eigenvalues --- 0.02865 0.02999 0.03108 0.03125 0.03441 Eigenvalues --- 0.03553 0.03929 0.04314 0.06509 0.06599 Eigenvalues --- 0.07168 0.07492 0.07611 0.08576 0.09309 Eigenvalues --- 0.10048 0.10382 0.10483 0.11741 0.14281 Eigenvalues --- 0.15380 0.24620 0.25194 0.25355 0.25360 Eigenvalues --- 0.25412 0.25441 0.25863 0.26706 0.27410 Eigenvalues --- 0.27927 0.31445 0.34558 0.36742 0.39691 Eigenvalues --- 0.44808 0.72282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.11537051D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08578 -0.07184 0.07608 -0.09002 Iteration 1 RMS(Cart)= 0.01045344 RMS(Int)= 0.00013216 Iteration 2 RMS(Cart)= 0.00007109 RMS(Int)= 0.00011963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09864 0.00006 0.00003 -0.00014 -0.00010 2.09854 R2 2.09311 0.00007 0.00025 0.00018 0.00042 2.09353 R3 2.83512 0.00019 0.00061 0.00012 0.00074 2.83586 R4 2.90465 -0.00005 0.00006 0.00008 0.00012 2.90477 R5 2.05676 0.00011 0.00024 -0.00002 0.00022 2.05697 R6 2.52586 0.00029 0.00027 0.00018 0.00048 2.52634 R7 2.05656 0.00013 0.00022 0.00021 0.00043 2.05699 R8 2.83754 -0.00056 -0.00062 -0.00051 -0.00112 2.83642 R9 2.09807 0.00002 0.00025 0.00020 0.00045 2.09852 R10 2.09368 0.00001 -0.00011 -0.00004 -0.00015 2.09353 R11 2.90657 -0.00051 -0.00099 -0.00079 -0.00180 2.90477 R12 2.09202 -0.00003 0.00004 -0.00013 -0.00009 2.09193 R13 2.08754 0.00002 0.00008 -0.00004 0.00004 2.08757 R14 2.90132 -0.00054 -0.00052 -0.00039 -0.00089 2.90043 R15 2.09224 0.00001 -0.00011 -0.00013 -0.00024 2.09200 R16 2.08706 0.00006 0.00022 0.00032 0.00054 2.08760 A1 1.84930 -0.00003 -0.00026 -0.00005 -0.00037 1.84893 A2 1.89435 0.00012 -0.00019 0.00134 0.00129 1.89564 A3 1.91657 0.00001 -0.00012 0.00050 0.00047 1.91704 A4 1.92192 0.00003 -0.00062 -0.00041 -0.00091 1.92101 A5 1.91508 0.00005 -0.00022 -0.00012 -0.00019 1.91489 A6 1.96307 -0.00016 0.00131 -0.00117 -0.00028 1.96279 A7 2.00589 0.00013 -0.00030 0.00026 0.00014 2.00603 A8 2.15379 -0.00022 0.00048 -0.00046 -0.00033 2.15347 A9 2.12337 0.00009 -0.00021 0.00023 0.00020 2.12357 A10 2.12300 0.00006 0.00050 -0.00039 0.00030 2.12330 A11 2.15463 0.00004 -0.00083 0.00073 -0.00046 2.15417 A12 2.00541 -0.00010 0.00030 -0.00031 0.00018 2.00559 A13 1.89516 -0.00002 0.00048 -0.00065 -0.00004 1.89512 A14 1.91867 -0.00006 0.00168 0.00048 0.00228 1.92095 A15 1.96692 0.00014 -0.00349 0.00056 -0.00335 1.96357 A16 1.84972 0.00001 -0.00053 -0.00009 -0.00068 1.84904 A17 1.91684 -0.00007 0.00078 -0.00049 0.00037 1.91721 A18 1.91280 -0.00001 0.00128 0.00014 0.00156 1.91436 A19 1.91056 0.00009 0.00159 0.00000 0.00159 1.91214 A20 1.91998 -0.00003 0.00048 0.00110 0.00175 1.92173 A21 1.93899 -0.00001 -0.00338 -0.00131 -0.00500 1.93398 A22 1.85624 0.00000 -0.00057 0.00047 -0.00014 1.85610 A23 1.91249 0.00000 0.00125 -0.00085 0.00047 1.91296 A24 1.92375 -0.00005 0.00083 0.00066 0.00158 1.92533 A25 1.93562 0.00011 -0.00183 0.00126 -0.00090 1.93472 A26 1.91043 0.00007 0.00132 0.00016 0.00150 1.91193 A27 1.92197 -0.00005 -0.00009 -0.00051 -0.00046 1.92151 A28 1.91201 -0.00003 0.00083 0.00025 0.00120 1.91320 A29 1.92602 -0.00014 0.00030 -0.00159 -0.00124 1.92479 A30 1.85609 0.00003 -0.00040 0.00041 -0.00003 1.85606 D1 1.29354 0.00001 -0.01151 -0.00135 -0.01283 1.28071 D2 -1.83073 -0.00003 -0.01028 -0.00310 -0.01336 -1.84409 D3 -0.72357 -0.00003 -0.01073 -0.00183 -0.01262 -0.73619 D4 2.43535 -0.00007 -0.00951 -0.00358 -0.01315 2.42220 D5 -2.86544 -0.00001 -0.01093 -0.00055 -0.01152 -2.87696 D6 0.29348 -0.00005 -0.00970 -0.00230 -0.01206 0.28142 D7 1.33099 -0.00006 0.00628 0.00019 0.00645 1.33744 D8 -2.84057 0.00003 0.00703 0.00141 0.00836 -2.83221 D9 -0.80600 0.00008 0.00728 0.00170 0.00894 -0.79706 D10 -2.92624 -0.00006 0.00577 0.00034 0.00616 -2.92007 D11 -0.81461 0.00002 0.00652 0.00156 0.00807 -0.80655 D12 1.21996 0.00007 0.00677 0.00185 0.00865 1.22861 D13 -0.78052 -0.00010 0.00574 -0.00109 0.00467 -0.77586 D14 1.33110 -0.00001 0.00648 0.00013 0.00657 1.33767 D15 -2.91751 0.00004 0.00673 0.00042 0.00716 -2.91036 D16 3.13153 0.00003 -0.00145 0.00233 0.00086 3.13239 D17 -0.02908 0.00005 -0.00265 0.00448 0.00181 -0.02728 D18 0.00840 -0.00001 -0.00014 0.00047 0.00030 0.00869 D19 3.13097 0.00001 -0.00134 0.00262 0.00124 3.13221 D20 -1.86454 -0.00001 0.01971 -0.00298 0.01675 -1.84779 D21 2.40235 0.00002 0.01917 -0.00277 0.01634 2.41869 D22 0.26308 -0.00002 0.01873 -0.00369 0.01500 0.27809 D23 1.25919 0.00001 0.01858 -0.00097 0.01764 1.27683 D24 -0.75709 0.00005 0.01804 -0.00075 0.01722 -0.73987 D25 -2.89636 0.00000 0.01760 -0.00168 0.01589 -2.88047 D26 1.36248 -0.00004 -0.02137 -0.00029 -0.02168 1.34079 D27 -2.88702 -0.00001 -0.02083 0.00091 -0.01991 -2.90693 D28 -0.75200 -0.00009 -0.02173 0.00162 -0.02009 -0.77210 D29 -2.80538 -0.00001 -0.02257 -0.00109 -0.02373 -2.82910 D30 -0.77169 0.00002 -0.02203 0.00011 -0.02195 -0.79364 D31 1.36333 -0.00007 -0.02293 0.00082 -0.02213 1.34119 D32 -0.78008 -0.00005 -0.02203 -0.00140 -0.02343 -0.80351 D33 1.25361 -0.00002 -0.02149 -0.00020 -0.02165 1.23195 D34 -2.89456 -0.00010 -0.02239 0.00051 -0.02184 -2.91640 D35 1.02666 0.00018 0.01036 0.00117 0.01135 1.03801 D36 -1.08403 0.00004 0.00933 0.00000 0.00927 -1.07476 D37 -3.12190 0.00009 0.00913 0.00029 0.00932 -3.11258 D38 -1.08668 0.00008 0.00978 0.00258 0.01229 -1.07439 D39 3.08581 -0.00007 0.00875 0.00141 0.01021 3.09602 D40 1.04794 -0.00001 0.00855 0.00170 0.01025 1.05820 D41 -3.12369 0.00011 0.00925 0.00213 0.01126 -3.11243 D42 1.04880 -0.00004 0.00822 0.00096 0.00918 1.05798 D43 -0.98907 0.00002 0.00802 0.00125 0.00922 -0.97984 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.041181 0.001800 NO RMS Displacement 0.010466 0.001200 NO Predicted change in Energy=-8.883916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491657 0.002583 0.162486 2 1 0 1.837805 -0.194132 1.199160 3 1 0 2.409034 0.122778 -0.446860 4 6 0 0.698631 1.276589 0.155973 5 1 0 1.288872 2.185117 0.260999 6 6 0 -0.633569 1.313306 0.050397 7 1 0 -1.181460 2.253853 0.057172 8 6 0 -1.484556 0.087021 -0.107582 9 1 0 -1.839389 0.035510 -1.158596 10 1 0 -2.395341 0.173416 0.517187 11 6 0 -0.730179 -1.202991 0.252393 12 1 0 -0.661466 -1.297189 1.353237 13 1 0 -1.295108 -2.084317 -0.100415 14 6 0 0.680219 -1.196855 -0.352980 15 1 0 0.610704 -1.150079 -1.456843 16 1 0 1.203568 -2.139958 -0.114131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110500 0.000000 3 H 1.107850 1.770908 0.000000 4 C 1.500674 2.132834 2.149458 0.000000 5 H 2.194146 2.615779 2.451340 1.088503 0.000000 6 C 2.499428 3.114437 3.304853 1.336881 2.121365 7 H 3.496406 4.051263 4.205613 2.121213 2.479680 8 C 2.989633 3.581160 3.908508 2.500167 3.497108 9 H 3.583603 4.374187 4.308513 3.116073 4.052417 10 H 3.906885 4.303453 4.900406 3.304562 4.205473 11 C 2.529436 2.916969 3.478689 2.863409 3.944099 12 H 2.782666 2.736207 3.832052 3.147640 4.138026 13 H 3.491465 3.882891 4.325733 3.916174 5.003563 14 C 1.537137 2.180505 2.176936 2.525331 3.490726 15 H 2.174151 3.077981 2.423679 2.915068 3.812404 16 H 2.179448 2.431712 2.585310 3.464204 4.342150 6 7 8 9 10 6 C 0.000000 7 H 1.088512 0.000000 8 C 1.500970 2.194122 0.000000 9 H 2.132705 2.613811 1.110491 0.000000 10 H 2.149671 2.452211 1.107850 1.770974 0.000000 11 C 2.526240 3.491638 1.537139 2.180624 2.176552 12 H 2.917680 3.815767 2.174283 3.077807 2.422392 13 H 3.464711 4.342519 2.179599 2.430979 2.586369 14 C 2.861758 3.942265 2.528795 2.918247 3.477629 15 H 3.144559 4.134107 2.782272 2.738162 3.832068 16 H 3.914993 5.002327 3.490772 3.883704 4.324628 11 12 13 14 15 11 C 0.000000 12 H 1.107001 0.000000 13 H 1.104696 1.770360 0.000000 14 C 1.534841 2.172869 2.180205 0.000000 15 H 2.173075 3.088140 2.518893 1.107038 0.000000 16 H 2.179822 2.518289 2.499333 1.104711 1.770374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490594 0.046343 0.115559 2 1 0 1.854856 -0.080455 1.156925 3 1 0 2.396938 0.145153 -0.513812 4 6 0 0.674136 1.303412 0.043466 5 1 0 1.248898 2.226908 0.083991 6 6 0 -0.659867 1.310154 -0.043946 7 1 0 -1.224904 2.239566 -0.086178 8 6 0 -1.490172 0.061717 -0.114009 9 1 0 -1.858729 -0.060238 -1.154434 10 1 0 -2.393529 0.170136 0.518069 11 6 0 -0.707090 -1.190380 0.312409 12 1 0 -0.621181 -1.215824 1.415778 13 1 0 -1.260531 -2.101445 0.022550 14 6 0 0.694306 -1.196478 -0.313522 15 1 0 0.608431 -1.218559 -1.417003 16 1 0 1.238308 -2.113845 -0.025622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7124004 4.5415042 2.5456850 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4488447112 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000586 -0.000265 0.001169 Ang= 0.15 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) = -0.618442012239E-02 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9997 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 0.000041775 -0.000076103 -0.000050765 2 1 0.000003201 -0.000008890 -0.000007397 3 1 -0.000009143 -0.000001397 -0.000011223 4 6 0.000061674 0.000083121 0.000096287 5 1 -0.000007601 0.000007548 -0.000003735 6 6 -0.000196581 0.000032005 -0.000067022 7 1 -0.000009060 0.000006974 0.000009708 8 6 -0.000000817 0.000047417 0.000072114 9 1 -0.000002125 -0.000034890 0.000009860 10 1 -0.000000692 0.000045785 0.000001138 11 6 0.000139465 0.000069543 -0.000136784 12 1 -0.000018560 -0.000006994 0.000007367 13 1 0.000036755 0.000006867 -0.000019375 14 6 -0.000024779 -0.000152632 0.000088002 15 1 -0.000005274 -0.000009209 0.000009256 16 1 -0.000008238 -0.000009143 0.000002568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196581 RMS 0.000058285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161670 RMS 0.000036430 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -8.83D-06 DEPred=-8.88D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 5.0454D-01 2.7503D-01 Trust test= 9.94D-01 RLast= 9.17D-02 DXMaxT set to 3.00D-01 ITU= 1 1 -1 0 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00118 0.00352 0.00786 0.01587 0.01663 Eigenvalues --- 0.02877 0.02992 0.03112 0.03135 0.03441 Eigenvalues --- 0.03549 0.03923 0.04478 0.06510 0.06630 Eigenvalues --- 0.07164 0.07498 0.07610 0.08563 0.09298 Eigenvalues --- 0.10047 0.10382 0.10490 0.12108 0.14129 Eigenvalues --- 0.15362 0.24589 0.25087 0.25349 0.25364 Eigenvalues --- 0.25414 0.25426 0.25990 0.26538 0.27401 Eigenvalues --- 0.27921 0.31292 0.34499 0.36580 0.38596 Eigenvalues --- 0.44212 0.71792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.07903595D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80693 0.29330 -0.04359 -0.02003 -0.03662 Iteration 1 RMS(Cart)= 0.00150372 RMS(Int)= 0.00006067 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00006066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09854 0.00000 0.00002 -0.00002 -0.00001 2.09853 R2 2.09353 0.00000 0.00002 0.00002 0.00004 2.09358 R3 2.83586 0.00016 0.00002 0.00038 0.00041 2.83628 R4 2.90477 0.00001 0.00002 -0.00009 -0.00009 2.90468 R5 2.05697 0.00000 0.00002 0.00000 0.00002 2.05699 R6 2.52634 0.00014 -0.00002 0.00022 0.00022 2.52656 R7 2.05699 0.00001 -0.00007 0.00006 0.00000 2.05699 R8 2.83642 -0.00005 -0.00004 -0.00025 -0.00028 2.83614 R9 2.09852 -0.00001 -0.00004 0.00003 -0.00001 2.09852 R10 2.09353 0.00000 0.00001 0.00002 0.00003 2.09357 R11 2.90477 0.00006 0.00024 -0.00016 0.00006 2.90483 R12 2.09193 0.00001 0.00004 0.00002 0.00006 2.09199 R13 2.08757 -0.00002 0.00003 0.00003 0.00006 2.08763 R14 2.90043 -0.00011 0.00003 -0.00052 -0.00049 2.89994 R15 2.09200 -0.00001 0.00005 -0.00007 -0.00003 2.09197 R16 2.08760 0.00000 0.00002 0.00001 0.00003 2.08763 A1 1.84893 0.00001 0.00005 0.00001 0.00003 1.84897 A2 1.89564 -0.00002 -0.00029 0.00004 -0.00018 1.89545 A3 1.91704 -0.00001 -0.00026 0.00004 -0.00017 1.91687 A4 1.92101 0.00001 -0.00025 -0.00017 -0.00036 1.92065 A5 1.91489 -0.00002 -0.00020 -0.00011 -0.00024 1.91465 A6 1.96279 0.00004 0.00089 0.00018 0.00087 1.96366 A7 2.00603 0.00001 -0.00024 -0.00002 -0.00018 2.00584 A8 2.15347 -0.00001 0.00044 0.00006 0.00034 2.15380 A9 2.12357 -0.00001 -0.00020 -0.00003 -0.00015 2.12342 A10 2.12330 0.00004 0.00004 0.00009 0.00022 2.12352 A11 2.15417 -0.00007 -0.00008 -0.00031 -0.00056 2.15361 A12 2.00559 0.00003 0.00004 0.00022 0.00035 2.00594 A13 1.89512 0.00003 0.00026 0.00024 0.00057 1.89569 A14 1.92095 -0.00004 -0.00012 -0.00038 -0.00042 1.92052 A15 1.96357 0.00002 -0.00004 0.00013 -0.00013 1.96345 A16 1.84904 0.00000 -0.00012 0.00013 -0.00002 1.84902 A17 1.91721 -0.00005 0.00015 -0.00068 -0.00049 1.91672 A18 1.91436 0.00004 -0.00013 0.00055 0.00049 1.91486 A19 1.91214 -0.00005 0.00012 -0.00042 -0.00029 1.91186 A20 1.92173 -0.00001 -0.00038 0.00010 -0.00019 1.92153 A21 1.93398 0.00011 0.00046 0.00062 0.00089 1.93487 A22 1.85610 0.00002 -0.00021 0.00022 -0.00001 1.85609 A23 1.91296 -0.00001 0.00029 -0.00008 0.00025 1.91321 A24 1.92533 -0.00006 -0.00028 -0.00046 -0.00069 1.92464 A25 1.93472 -0.00006 0.00045 -0.00041 -0.00014 1.93458 A26 1.91193 0.00002 0.00006 -0.00009 0.00000 1.91193 A27 1.92151 0.00003 -0.00023 0.00025 0.00009 1.92160 A28 1.91320 -0.00001 -0.00007 -0.00005 -0.00006 1.91315 A29 1.92479 0.00003 0.00004 0.00002 0.00009 1.92487 A30 1.85606 -0.00001 -0.00027 0.00031 0.00002 1.85608 D1 1.28071 0.00001 -0.00251 -0.00015 -0.00265 1.27806 D2 -1.84409 0.00000 -0.00239 -0.00050 -0.00288 -1.84697 D3 -0.73619 0.00000 -0.00226 -0.00009 -0.00238 -0.73857 D4 2.42220 0.00000 -0.00215 -0.00044 -0.00261 2.41959 D5 -2.87696 0.00000 -0.00245 0.00005 -0.00242 -2.87939 D6 0.28142 -0.00001 -0.00234 -0.00030 -0.00265 0.27877 D7 1.33744 0.00003 0.00303 0.00038 0.00340 1.34085 D8 -2.83221 0.00000 0.00330 -0.00001 0.00325 -2.82897 D9 -0.79706 0.00001 0.00288 0.00046 0.00332 -0.79374 D10 -2.92007 0.00003 0.00282 0.00035 0.00321 -2.91687 D11 -0.80655 -0.00001 0.00309 -0.00003 0.00305 -0.80350 D12 1.22861 0.00001 0.00267 0.00043 0.00312 1.23173 D13 -0.77586 0.00005 0.00298 0.00017 0.00318 -0.77268 D14 1.33767 0.00001 0.00325 -0.00021 0.00302 1.34069 D15 -2.91036 0.00003 0.00283 0.00026 0.00309 -2.90726 D16 3.13239 -0.00001 -0.00032 0.00033 0.00000 3.13239 D17 -0.02728 0.00001 -0.00029 0.00089 0.00058 -0.02670 D18 0.00869 -0.00001 -0.00019 -0.00004 -0.00024 0.00845 D19 3.13221 0.00001 -0.00017 0.00052 0.00034 3.13254 D20 -1.84779 -0.00001 0.00196 -0.00047 0.00150 -1.84629 D21 2.41869 0.00000 0.00202 -0.00055 0.00144 2.42013 D22 0.27809 -0.00004 0.00229 -0.00107 0.00120 0.27928 D23 1.27683 0.00001 0.00198 0.00005 0.00205 1.27888 D24 -0.73987 0.00002 0.00204 -0.00003 0.00198 -0.73789 D25 -2.88047 -0.00002 0.00231 -0.00055 0.00174 -2.87873 D26 1.34079 0.00001 -0.00091 0.00036 -0.00056 1.34024 D27 -2.90693 0.00000 -0.00130 0.00044 -0.00085 -2.90778 D28 -0.77210 -0.00002 -0.00162 0.00035 -0.00125 -0.77335 D29 -2.82910 0.00002 -0.00051 0.00028 -0.00026 -2.82936 D30 -0.79364 0.00001 -0.00090 0.00036 -0.00056 -0.79420 D31 1.34119 -0.00001 -0.00122 0.00026 -0.00096 1.34023 D32 -0.80351 0.00002 -0.00064 0.00036 -0.00028 -0.80379 D33 1.23195 0.00001 -0.00103 0.00043 -0.00058 1.23137 D34 -2.91640 -0.00001 -0.00135 0.00034 -0.00098 -2.91738 D35 1.03801 -0.00002 -0.00102 -0.00015 -0.00125 1.03676 D36 -1.07476 0.00000 -0.00137 0.00026 -0.00113 -1.07589 D37 -3.11258 0.00000 -0.00102 -0.00010 -0.00117 -3.11375 D38 -1.07439 -0.00003 -0.00164 0.00003 -0.00164 -1.07603 D39 3.09602 -0.00001 -0.00198 0.00044 -0.00151 3.09450 D40 1.05820 -0.00001 -0.00164 0.00008 -0.00155 1.05665 D41 -3.11243 -0.00001 -0.00140 0.00009 -0.00137 -3.11380 D42 1.05798 0.00001 -0.00174 0.00050 -0.00124 1.05673 D43 -0.97984 0.00001 -0.00140 0.00014 -0.00128 -0.98113 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005669 0.001800 NO RMS Displacement 0.001504 0.001200 NO Predicted change in Energy=-6.232391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491613 0.002575 0.161445 2 1 0 1.840071 -0.193985 1.197371 3 1 0 2.407626 0.123451 -0.449860 4 6 0 0.698224 1.276622 0.156841 5 1 0 1.288466 2.185008 0.263197 6 6 0 -0.634071 1.313702 0.051127 7 1 0 -1.182034 2.254193 0.059329 8 6 0 -1.484496 0.087383 -0.108203 9 1 0 -1.838160 0.035422 -1.159584 10 1 0 -2.396010 0.173887 0.515520 11 6 0 -0.730046 -1.202483 0.252267 12 1 0 -0.662199 -1.296408 1.353220 13 1 0 -1.294852 -2.083845 -0.100747 14 6 0 0.680401 -1.197676 -0.352348 15 1 0 0.611356 -1.152743 -1.456303 16 1 0 1.203533 -2.140454 -0.111675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110497 0.000000 3 H 1.107873 1.770947 0.000000 4 C 1.500893 2.132885 2.149405 0.000000 5 H 2.194227 2.614681 2.451731 1.088513 0.000000 6 C 2.499951 3.115826 3.304482 1.336997 2.121390 7 H 3.496941 4.052386 4.205353 2.121444 2.479863 8 C 2.989502 3.582797 3.907255 2.499761 3.496753 9 H 3.582399 4.374614 4.305596 3.115574 4.052260 10 H 3.907471 4.306348 4.899941 3.304385 4.205191 11 C 2.529067 2.918183 3.477940 2.862695 3.943298 12 H 2.783270 2.738791 3.832873 3.146832 4.136846 13 H 3.490885 3.883867 4.324624 3.915538 5.002908 14 C 1.537092 2.180335 2.176738 2.526211 3.491588 15 H 2.174102 3.077490 2.422433 2.917463 3.815198 16 H 2.179486 2.430540 2.586402 3.464657 4.342507 6 7 8 9 10 6 C 0.000000 7 H 1.088510 0.000000 8 C 1.500822 2.194223 0.000000 9 H 2.132992 2.615185 1.110487 0.000000 10 H 2.149248 2.451432 1.107868 1.770972 0.000000 11 C 2.526036 3.491436 1.537168 2.180287 2.176955 12 H 2.917004 3.814596 2.174122 3.077473 2.422728 13 H 3.464538 4.342456 2.179507 2.430558 2.586443 14 C 2.863154 3.943798 2.529380 2.918101 3.478317 15 H 3.147505 4.137705 2.783501 2.738596 3.833051 16 H 3.915928 5.003309 3.491242 3.883871 4.325073 11 12 13 14 15 11 C 0.000000 12 H 1.107033 0.000000 13 H 1.104728 1.770403 0.000000 14 C 1.534582 2.172852 2.179500 0.000000 15 H 2.172796 3.088042 2.517561 1.107024 0.000000 16 H 2.179672 2.517794 2.499050 1.104727 1.770388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490236 0.056714 0.114474 2 1 0 1.857659 -0.066970 1.155102 3 1 0 2.394465 0.162169 -0.516899 4 6 0 0.664645 1.308148 0.043810 5 1 0 1.232936 2.235609 0.085332 6 6 0 -0.669478 1.305852 -0.043777 7 1 0 -1.241071 2.231293 -0.084935 8 6 0 -1.490461 0.051493 -0.114738 9 1 0 -1.856965 -0.073876 -1.155477 10 1 0 -2.395310 0.153837 0.516250 11 6 0 -0.698545 -1.194743 0.312642 12 1 0 -0.613348 -1.218913 1.416127 13 1 0 -1.245458 -2.109821 0.022913 14 6 0 0.702960 -1.192525 -0.312434 15 1 0 0.617773 -1.217452 -1.415894 16 1 0 1.253178 -2.105515 -0.022381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7115024 4.5418657 2.5452789 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4459525183 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000150 0.000011 -0.003504 Ang= 0.40 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) = -0.618493149409E-02 A.U. after 9 cycles NFock= 8 Conv=0.27D-08 -V/T= 0.9997 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 0.000051339 0.000057163 -0.000022271 2 1 0.000001501 0.000000931 -0.000003292 3 1 -0.000003196 0.000008924 -0.000001383 4 6 -0.000016953 0.000002846 0.000042174 5 1 -0.000003446 -0.000007280 -0.000002738 6 6 0.000053032 0.000013249 -0.000049345 7 1 0.000009756 -0.000006552 -0.000002063 8 6 -0.000023091 -0.000007166 0.000029814 9 1 -0.000003490 0.000015386 0.000002433 10 1 0.000003476 -0.000018602 0.000002852 11 6 -0.000062868 -0.000037446 -0.000035933 12 1 0.000002499 -0.000009592 0.000000408 13 1 -0.000010493 -0.000002044 0.000005990 14 6 0.000005302 0.000000039 0.000041297 15 1 0.000002222 -0.000009851 -0.000009232 16 1 -0.000005591 -0.000000005 0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062868 RMS 0.000022894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057360 RMS 0.000013502 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -5.11D-07 DEPred=-6.23D-07 R= 8.21D-01 Trust test= 8.21D-01 RLast= 1.33D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 -1 0 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00115 0.00303 0.00798 0.01600 0.01638 Eigenvalues --- 0.02878 0.02995 0.03105 0.03218 0.03438 Eigenvalues --- 0.03540 0.03944 0.04465 0.06558 0.06843 Eigenvalues --- 0.07168 0.07528 0.07609 0.08595 0.09675 Eigenvalues --- 0.10047 0.10381 0.10491 0.13851 0.15184 Eigenvalues --- 0.15894 0.24487 0.25095 0.25344 0.25387 Eigenvalues --- 0.25414 0.25420 0.26095 0.27138 0.27392 Eigenvalues --- 0.27929 0.31715 0.35351 0.37043 0.38170 Eigenvalues --- 0.44261 0.72275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.36619743D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83034 0.21780 -0.01041 -0.00717 -0.03056 Iteration 1 RMS(Cart)= 0.00062751 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09853 0.00000 -0.00001 -0.00001 -0.00003 2.09851 R2 2.09358 0.00000 0.00001 -0.00001 0.00000 2.09358 R3 2.83628 -0.00002 -0.00009 -0.00002 -0.00010 2.83617 R4 2.90468 0.00006 0.00003 0.00008 0.00011 2.90480 R5 2.05699 -0.00001 -0.00002 0.00000 -0.00001 2.05698 R6 2.52656 -0.00002 -0.00004 -0.00001 -0.00005 2.52651 R7 2.05699 -0.00001 -0.00003 0.00003 0.00000 2.05698 R8 2.83614 0.00004 0.00001 0.00004 0.00006 2.83620 R9 2.09852 0.00000 -0.00002 0.00001 -0.00001 2.09851 R10 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R11 2.90483 0.00000 0.00008 -0.00011 -0.00003 2.90479 R12 2.09199 0.00000 -0.00001 0.00004 0.00003 2.09202 R13 2.08763 0.00001 -0.00001 0.00003 0.00001 2.08765 R14 2.89994 0.00004 0.00009 -0.00004 0.00004 2.89998 R15 2.09197 0.00001 0.00002 0.00002 0.00004 2.09201 R16 2.08763 0.00000 0.00003 -0.00001 0.00002 2.08765 A1 1.84897 0.00000 0.00003 0.00002 0.00005 1.84902 A2 1.89545 0.00000 0.00011 -0.00005 0.00006 1.89551 A3 1.91687 0.00000 -0.00002 0.00000 -0.00001 1.91686 A4 1.92065 0.00000 -0.00009 0.00000 -0.00008 1.92057 A5 1.91465 0.00002 -0.00006 0.00001 -0.00005 1.91460 A6 1.96366 -0.00002 0.00003 0.00003 0.00004 1.96370 A7 2.00584 0.00000 -0.00003 0.00003 0.00000 2.00585 A8 2.15380 0.00000 0.00006 -0.00004 0.00000 2.15381 A9 2.12342 0.00000 -0.00002 0.00001 0.00000 2.12342 A10 2.12352 -0.00002 -0.00009 -0.00004 -0.00012 2.12339 A11 2.15361 0.00003 0.00016 0.00009 0.00024 2.15386 A12 2.00594 -0.00001 -0.00006 -0.00005 -0.00011 2.00582 A13 1.89569 -0.00002 -0.00007 -0.00007 -0.00013 1.89555 A14 1.92052 0.00002 -0.00004 0.00006 0.00003 1.92056 A15 1.96345 0.00000 0.00031 -0.00009 0.00021 1.96365 A16 1.84902 0.00000 -0.00003 0.00002 -0.00002 1.84901 A17 1.91672 0.00001 0.00003 0.00008 0.00012 1.91684 A18 1.91486 -0.00002 -0.00023 0.00000 -0.00022 1.91464 A19 1.91186 0.00001 -0.00004 0.00006 0.00003 1.91189 A20 1.92153 0.00001 -0.00001 -0.00004 -0.00005 1.92149 A21 1.93487 -0.00003 0.00014 0.00012 0.00023 1.93510 A22 1.85609 -0.00001 0.00002 -0.00010 -0.00009 1.85600 A23 1.91321 0.00000 -0.00012 -0.00006 -0.00017 1.91305 A24 1.92464 0.00002 0.00001 0.00001 0.00003 1.92467 A25 1.93458 0.00003 0.00062 -0.00003 0.00056 1.93515 A26 1.91193 -0.00001 -0.00007 0.00000 -0.00006 1.91187 A27 1.92160 0.00000 -0.00019 0.00006 -0.00013 1.92147 A28 1.91315 -0.00001 -0.00006 -0.00008 -0.00014 1.91301 A29 1.92487 -0.00001 -0.00026 0.00006 -0.00019 1.92469 A30 1.85608 0.00000 -0.00007 -0.00001 -0.00008 1.85600 D1 1.27806 0.00000 -0.00039 0.00003 -0.00037 1.27770 D2 -1.84697 -0.00001 -0.00068 -0.00018 -0.00085 -1.84782 D3 -0.73857 0.00000 -0.00045 0.00003 -0.00042 -0.73899 D4 2.41959 -0.00001 -0.00073 -0.00017 -0.00090 2.41868 D5 -2.87939 -0.00001 -0.00032 0.00001 -0.00032 -2.87971 D6 0.27877 -0.00002 -0.00061 -0.00020 -0.00081 0.27796 D7 1.34085 0.00000 0.00083 0.00009 0.00092 1.34176 D8 -2.82897 0.00000 0.00111 -0.00003 0.00107 -2.82790 D9 -0.79374 0.00000 0.00087 -0.00001 0.00087 -0.79287 D10 -2.91687 0.00001 0.00082 0.00011 0.00094 -2.91593 D11 -0.80350 0.00001 0.00110 -0.00001 0.00109 -0.80241 D12 1.23173 0.00000 0.00087 0.00002 0.00089 1.23262 D13 -0.77268 0.00001 0.00068 0.00014 0.00083 -0.77185 D14 1.34069 0.00001 0.00097 0.00001 0.00098 1.34167 D15 -2.90726 0.00000 0.00073 0.00004 0.00078 -2.90649 D16 3.13239 0.00000 0.00032 0.00021 0.00053 3.13292 D17 -0.02670 0.00001 0.00069 0.00024 0.00093 -0.02577 D18 0.00845 -0.00001 0.00001 0.00000 0.00001 0.00846 D19 3.13254 0.00000 0.00039 0.00002 0.00041 3.13295 D20 -1.84629 -0.00001 -0.00115 -0.00018 -0.00133 -1.84762 D21 2.42013 -0.00001 -0.00105 -0.00020 -0.00125 2.41887 D22 0.27928 0.00000 -0.00096 -0.00018 -0.00114 0.27814 D23 1.27888 0.00000 -0.00080 -0.00016 -0.00096 1.27792 D24 -0.73789 0.00000 -0.00070 -0.00018 -0.00088 -0.73877 D25 -2.87873 0.00000 -0.00061 -0.00016 -0.00077 -2.87950 D26 1.34024 0.00001 0.00121 0.00010 0.00131 1.34155 D27 -2.90778 0.00001 0.00120 -0.00001 0.00119 -2.90659 D28 -0.77335 0.00003 0.00130 0.00005 0.00135 -0.77200 D29 -2.82936 0.00000 0.00135 0.00001 0.00136 -2.82800 D30 -0.79420 0.00000 0.00134 -0.00010 0.00124 -0.79296 D31 1.34023 0.00001 0.00144 -0.00004 0.00140 1.34163 D32 -0.80379 -0.00001 0.00120 0.00008 0.00128 -0.80251 D33 1.23137 -0.00001 0.00119 -0.00003 0.00116 1.23253 D34 -2.91738 0.00001 0.00129 0.00003 0.00132 -2.91606 D35 1.03676 -0.00002 -0.00114 -0.00002 -0.00117 1.03559 D36 -1.07589 -0.00002 -0.00142 0.00005 -0.00136 -1.07726 D37 -3.11375 -0.00001 -0.00115 0.00007 -0.00108 -3.11483 D38 -1.07603 -0.00001 -0.00110 -0.00014 -0.00124 -1.07727 D39 3.09450 0.00000 -0.00138 -0.00007 -0.00144 3.09307 D40 1.05665 0.00001 -0.00111 -0.00005 -0.00116 1.05549 D41 -3.11380 -0.00001 -0.00106 0.00001 -0.00105 -3.11485 D42 1.05673 -0.00001 -0.00133 0.00009 -0.00125 1.05549 D43 -0.98113 0.00000 -0.00106 0.00010 -0.00096 -0.98209 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002375 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-1.526107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491788 0.002792 0.161418 2 1 0 1.840721 -0.193644 1.197194 3 1 0 2.407489 0.123737 -0.450343 4 6 0 0.698305 1.276717 0.156969 5 1 0 1.288462 2.185151 0.263314 6 6 0 -0.633936 1.313704 0.050859 7 1 0 -1.181834 2.254233 0.058713 8 6 0 -1.484604 0.087453 -0.107974 9 1 0 -1.839063 0.035818 -1.159099 10 1 0 -2.395655 0.173929 0.516443 11 6 0 -0.730308 -1.202663 0.251847 12 1 0 -0.662938 -1.297453 1.352769 13 1 0 -1.295045 -2.083743 -0.102003 14 6 0 0.680513 -1.197676 -0.351947 15 1 0 0.611951 -1.153378 -1.455980 16 1 0 1.203578 -2.140327 -0.110582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110483 0.000000 3 H 1.107875 1.770970 0.000000 4 C 1.500839 2.132871 2.149302 0.000000 5 H 2.194177 2.614533 2.451725 1.088507 0.000000 6 C 2.499883 3.116105 3.304163 1.336972 2.121361 7 H 3.496825 4.052663 4.204924 2.121347 2.479716 8 C 2.989757 3.583332 3.907291 2.499927 3.496868 9 H 3.583214 4.375566 4.306190 3.116104 4.052691 10 H 3.907370 4.306438 4.899733 3.304232 4.204973 11 C 2.529627 2.919245 3.478243 2.863086 3.943710 12 H 2.784385 2.740603 3.833865 3.147899 4.138043 13 H 3.491340 3.885024 4.324704 3.915763 5.003140 14 C 1.537152 2.180368 2.176755 2.526249 3.491657 15 H 2.174126 3.077385 2.422042 2.917949 3.815681 16 H 2.179452 2.430186 2.586663 3.464545 4.342437 6 7 8 9 10 6 C 0.000000 7 H 1.088508 0.000000 8 C 1.500852 2.194172 0.000000 9 H 2.132914 2.614647 1.110482 0.000000 10 H 2.149304 2.451641 1.107876 1.770963 0.000000 11 C 2.526220 3.491606 1.537151 2.180354 2.176786 12 H 2.917868 3.815535 2.174137 3.077395 2.422130 13 H 3.464545 4.342428 2.179463 2.430215 2.586677 14 C 2.863051 3.943685 2.529587 2.919121 3.478248 15 H 3.147903 4.138088 2.784299 2.740401 3.833783 16 H 3.915718 5.003100 3.491322 3.884927 4.324745 11 12 13 14 15 11 C 0.000000 12 H 1.107047 0.000000 13 H 1.104735 1.770360 0.000000 14 C 1.534603 2.172757 2.179544 0.000000 15 H 2.172731 3.087908 2.517035 1.107046 0.000000 16 H 2.179560 2.517085 2.499278 1.104737 1.770363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490505 0.053952 0.114383 2 1 0 1.858185 -0.070395 1.154827 3 1 0 2.394601 0.157685 -0.517469 4 6 0 0.667303 1.306908 0.043982 5 1 0 1.237345 2.233284 0.085525 6 6 0 -0.666774 1.307144 -0.043954 7 1 0 -1.236474 2.233737 -0.085391 8 6 0 -1.490481 0.054510 -0.114464 9 1 0 -1.858064 -0.069750 -1.154950 10 1 0 -2.394631 0.158636 0.517247 11 6 0 -0.701178 -1.193609 0.312189 12 1 0 -0.616450 -1.218887 1.415699 13 1 0 -1.249860 -2.107353 0.021572 14 6 0 0.700690 -1.193892 -0.312130 15 1 0 0.615914 -1.219216 -1.415635 16 1 0 1.249047 -2.107819 -0.021463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113283 4.5413730 2.5448558 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4424447476 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000002 0.000990 Ang= -0.11 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) = -0.618508032187E-02 A.U. after 8 cycles NFock= 7 Conv=0.53D-08 -V/T= 0.9997 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 0.000004918 0.000003748 -0.000004346 2 1 0.000001682 -0.000001858 0.000000147 3 1 -0.000000511 0.000002501 0.000000400 4 6 -0.000013522 -0.000000663 0.000000623 5 1 -0.000001197 -0.000001209 -0.000000619 6 6 0.000003329 0.000004260 -0.000003043 7 1 0.000000376 -0.000000588 -0.000000530 8 6 0.000002727 0.000008264 0.000009018 9 1 -0.000000544 0.000001891 -0.000000461 10 1 0.000002446 -0.000000077 0.000000407 11 6 -0.000008869 -0.000006957 -0.000005487 12 1 -0.000001758 0.000001124 -0.000000356 13 1 -0.000000821 -0.000001112 0.000000377 14 6 0.000009927 -0.000008736 0.000005291 15 1 0.000003252 0.000000040 -0.000001240 16 1 -0.000001436 -0.000000627 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013522 RMS 0.000004195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010227 RMS 0.000002530 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.49D-07 DEPred=-1.53D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 6.88D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 -1 0 1 0 -1 1 1 0 -1 0 0 Eigenvalues --- 0.00116 0.00300 0.00802 0.01598 0.01647 Eigenvalues --- 0.02906 0.02997 0.03118 0.03217 0.03443 Eigenvalues --- 0.03543 0.03936 0.04536 0.06559 0.06855 Eigenvalues --- 0.07168 0.07535 0.07610 0.08588 0.09665 Eigenvalues --- 0.10050 0.10385 0.10493 0.14052 0.15219 Eigenvalues --- 0.16076 0.24485 0.25103 0.25352 0.25387 Eigenvalues --- 0.25416 0.25424 0.26202 0.27174 0.27396 Eigenvalues --- 0.27939 0.31691 0.35565 0.37035 0.38151 Eigenvalues --- 0.44390 0.72457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.54188327D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10725 -0.07566 -0.04212 0.01026 0.00027 Iteration 1 RMS(Cart)= 0.00016546 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R2 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R3 2.83617 0.00001 -0.00001 0.00001 0.00000 2.83618 R4 2.90480 0.00000 0.00001 -0.00001 0.00000 2.90480 R5 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R6 2.52651 -0.00001 0.00000 -0.00002 -0.00002 2.52649 R7 2.05698 0.00000 -0.00001 0.00001 0.00000 2.05698 R8 2.83620 0.00000 0.00001 -0.00004 -0.00003 2.83617 R9 2.09851 0.00000 -0.00001 0.00001 0.00000 2.09851 R10 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R11 2.90479 0.00001 0.00002 0.00000 0.00002 2.90482 R12 2.09202 0.00000 0.00001 0.00000 0.00000 2.09202 R13 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R14 2.89998 0.00001 0.00000 0.00003 0.00003 2.90001 R15 2.09201 0.00000 0.00001 0.00000 0.00001 2.09202 R16 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A1 1.84902 0.00000 0.00001 -0.00002 -0.00001 1.84901 A2 1.89551 0.00000 -0.00002 0.00004 0.00002 1.89553 A3 1.91686 0.00000 -0.00001 0.00000 -0.00002 1.91684 A4 1.92057 0.00000 -0.00001 -0.00003 -0.00004 1.92053 A5 1.91460 0.00000 -0.00001 0.00001 0.00000 1.91460 A6 1.96370 0.00000 0.00004 0.00000 0.00003 1.96373 A7 2.00585 0.00000 -0.00001 -0.00002 -0.00002 2.00582 A8 2.15381 0.00001 0.00002 0.00002 0.00004 2.15385 A9 2.12342 0.00000 -0.00001 -0.00001 -0.00002 2.12340 A10 2.12339 0.00000 -0.00001 0.00002 0.00001 2.12340 A11 2.15386 0.00000 0.00001 -0.00002 -0.00001 2.15384 A12 2.00582 0.00000 0.00000 0.00000 0.00000 2.00583 A13 1.89555 0.00000 0.00000 -0.00002 -0.00002 1.89554 A14 1.92056 0.00000 -0.00003 0.00000 -0.00003 1.92052 A15 1.96365 0.00000 0.00006 0.00003 0.00009 1.96374 A16 1.84901 0.00000 0.00001 0.00000 0.00000 1.84901 A17 1.91684 0.00000 -0.00001 0.00000 -0.00001 1.91683 A18 1.91464 0.00000 -0.00003 -0.00002 -0.00004 1.91460 A19 1.91189 0.00000 -0.00003 -0.00003 -0.00006 1.91183 A20 1.92149 0.00000 -0.00003 0.00002 -0.00001 1.92148 A21 1.93510 0.00000 0.00011 0.00000 0.00010 1.93521 A22 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A23 1.91305 0.00000 -0.00002 -0.00001 -0.00002 1.91302 A24 1.92467 0.00000 -0.00003 0.00001 -0.00002 1.92464 A25 1.93515 0.00000 0.00007 0.00000 0.00007 1.93522 A26 1.91187 0.00000 -0.00003 -0.00001 -0.00004 1.91183 A27 1.92147 0.00000 0.00000 0.00001 0.00001 1.92148 A28 1.91301 0.00000 -0.00003 0.00004 0.00001 1.91302 A29 1.92469 0.00000 0.00000 -0.00004 -0.00004 1.92464 A30 1.85600 0.00000 -0.00001 0.00000 -0.00001 1.85599 D1 1.27770 0.00000 0.00000 -0.00001 -0.00001 1.27769 D2 -1.84782 0.00000 -0.00005 0.00000 -0.00005 -1.84787 D3 -0.73899 0.00000 0.00000 0.00000 0.00001 -0.73898 D4 2.41868 0.00000 -0.00005 0.00002 -0.00003 2.41865 D5 -2.87971 0.00000 0.00000 0.00001 0.00001 -2.87970 D6 0.27796 0.00000 -0.00005 0.00002 -0.00003 0.27793 D7 1.34176 0.00000 0.00015 0.00006 0.00021 1.34198 D8 -2.82790 0.00000 0.00013 0.00011 0.00024 -2.82766 D9 -0.79287 0.00000 0.00011 0.00010 0.00021 -0.79266 D10 -2.91593 0.00000 0.00015 0.00005 0.00020 -2.91573 D11 -0.80241 0.00000 0.00013 0.00009 0.00023 -0.80218 D12 1.23262 0.00000 0.00011 0.00009 0.00020 1.23282 D13 -0.77185 0.00000 0.00015 0.00002 0.00017 -0.77168 D14 1.34167 0.00000 0.00014 0.00006 0.00020 1.34187 D15 -2.90649 0.00000 0.00011 0.00006 0.00017 -2.90632 D16 3.13292 0.00000 0.00005 -0.00001 0.00004 3.13297 D17 -0.02577 0.00000 0.00010 -0.00004 0.00007 -0.02570 D18 0.00846 0.00000 -0.00001 0.00001 0.00000 0.00846 D19 3.13295 0.00000 0.00004 -0.00002 0.00002 3.13298 D20 -1.84762 0.00000 -0.00027 0.00001 -0.00026 -1.84789 D21 2.41887 0.00000 -0.00027 0.00002 -0.00024 2.41863 D22 0.27814 0.00000 -0.00025 0.00002 -0.00022 0.27792 D23 1.27792 0.00000 -0.00022 -0.00002 -0.00024 1.27768 D24 -0.73877 0.00000 -0.00022 0.00000 -0.00022 -0.73899 D25 -2.87950 0.00000 -0.00020 -0.00001 -0.00020 -2.87970 D26 1.34155 0.00000 0.00035 -0.00001 0.00034 1.34189 D27 -2.90659 0.00000 0.00031 -0.00001 0.00030 -2.90629 D28 -0.77200 0.00000 0.00033 0.00001 0.00034 -0.77166 D29 -2.82800 0.00000 0.00039 -0.00001 0.00037 -2.82763 D30 -0.79296 0.00000 0.00035 -0.00001 0.00034 -0.79262 D31 1.34163 0.00000 0.00036 0.00002 0.00038 1.34201 D32 -0.80251 0.00000 0.00038 -0.00003 0.00035 -0.80216 D33 1.23253 0.00000 0.00034 -0.00002 0.00031 1.23285 D34 -2.91606 0.00000 0.00035 0.00000 0.00035 -2.91571 D35 1.03559 -0.00001 -0.00030 -0.00004 -0.00034 1.03525 D36 -1.07726 0.00000 -0.00029 -0.00006 -0.00034 -1.07760 D37 -3.11483 0.00000 -0.00026 -0.00005 -0.00031 -3.11514 D38 -1.07727 0.00000 -0.00032 0.00000 -0.00032 -1.07759 D39 3.09307 0.00000 -0.00031 -0.00001 -0.00032 3.09274 D40 1.05549 0.00000 -0.00028 -0.00001 -0.00029 1.05520 D41 -3.11485 0.00000 -0.00028 -0.00001 -0.00029 -3.11514 D42 1.05549 0.00000 -0.00027 -0.00002 -0.00029 1.05519 D43 -0.98209 0.00000 -0.00024 -0.00002 -0.00026 -0.98235 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-5.653778D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5009 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1079 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.107 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9408 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6047 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.8277 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0406 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.6984 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5116 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9266 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.404 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6627 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6614 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4068 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9252 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6072 -DE/DX = 0.0 ! ! A14 A(6,8,10) 110.0398 -DE/DX = 0.0 ! ! A15 A(6,8,11) 112.509 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9402 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.8268 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.7008 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.543 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.0931 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8732 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3409 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6095 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2752 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8757 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5421 -DE/DX = 0.0 ! ! A27 A(1,14,16) 110.092 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6075 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2763 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3411 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2066 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.8722 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3408 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5804 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -164.995 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 15.9262 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 76.8774 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -162.0266 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -45.4282 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -167.0704 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -45.9745 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 70.624 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -44.224 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 76.872 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -166.5295 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5032 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4765 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4847 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.505 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -105.861 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 138.5913 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 15.9363 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 73.2194 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -42.3282 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -164.9832 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 76.8651 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -166.5355 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -44.2323 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -162.0327 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -45.4334 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 76.8698 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -45.9804 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 70.619 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -167.0778 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 59.3351 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -61.7222 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -178.4667 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -61.7231 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.2196 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4752 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -178.4678 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4749 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -56.2696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491788 0.002792 0.161418 2 1 0 1.840721 -0.193644 1.197194 3 1 0 2.407489 0.123737 -0.450343 4 6 0 0.698305 1.276717 0.156969 5 1 0 1.288462 2.185151 0.263314 6 6 0 -0.633936 1.313704 0.050859 7 1 0 -1.181834 2.254233 0.058713 8 6 0 -1.484604 0.087453 -0.107974 9 1 0 -1.839063 0.035818 -1.159099 10 1 0 -2.395655 0.173929 0.516443 11 6 0 -0.730308 -1.202663 0.251847 12 1 0 -0.662938 -1.297453 1.352769 13 1 0 -1.295045 -2.083743 -0.102003 14 6 0 0.680513 -1.197676 -0.351947 15 1 0 0.611951 -1.153378 -1.455980 16 1 0 1.203578 -2.140327 -0.110582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110483 0.000000 3 H 1.107875 1.770970 0.000000 4 C 1.500839 2.132871 2.149302 0.000000 5 H 2.194177 2.614533 2.451725 1.088507 0.000000 6 C 2.499883 3.116105 3.304163 1.336972 2.121361 7 H 3.496825 4.052663 4.204924 2.121347 2.479716 8 C 2.989757 3.583332 3.907291 2.499927 3.496868 9 H 3.583214 4.375566 4.306190 3.116104 4.052691 10 H 3.907370 4.306438 4.899733 3.304232 4.204973 11 C 2.529627 2.919245 3.478243 2.863086 3.943710 12 H 2.784385 2.740603 3.833865 3.147899 4.138043 13 H 3.491340 3.885024 4.324704 3.915763 5.003140 14 C 1.537152 2.180368 2.176755 2.526249 3.491657 15 H 2.174126 3.077385 2.422042 2.917949 3.815681 16 H 2.179452 2.430186 2.586663 3.464545 4.342437 6 7 8 9 10 6 C 0.000000 7 H 1.088508 0.000000 8 C 1.500852 2.194172 0.000000 9 H 2.132914 2.614647 1.110482 0.000000 10 H 2.149304 2.451641 1.107876 1.770963 0.000000 11 C 2.526220 3.491606 1.537151 2.180354 2.176786 12 H 2.917868 3.815535 2.174137 3.077395 2.422130 13 H 3.464545 4.342428 2.179463 2.430215 2.586677 14 C 2.863051 3.943685 2.529587 2.919121 3.478248 15 H 3.147903 4.138088 2.784299 2.740401 3.833783 16 H 3.915718 5.003100 3.491322 3.884927 4.324745 11 12 13 14 15 11 C 0.000000 12 H 1.107047 0.000000 13 H 1.104735 1.770360 0.000000 14 C 1.534603 2.172757 2.179544 0.000000 15 H 2.172731 3.087908 2.517035 1.107046 0.000000 16 H 2.179560 2.517085 2.499278 1.104737 1.770363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490505 0.053952 0.114383 2 1 0 1.858185 -0.070395 1.154827 3 1 0 2.394601 0.157685 -0.517469 4 6 0 0.667303 1.306908 0.043982 5 1 0 1.237345 2.233284 0.085525 6 6 0 -0.666774 1.307144 -0.043954 7 1 0 -1.236474 2.233737 -0.085391 8 6 0 -1.490481 0.054510 -0.114464 9 1 0 -1.858064 -0.069750 -1.154950 10 1 0 -2.394631 0.158636 0.517247 11 6 0 -0.701178 -1.193609 0.312189 12 1 0 -0.616450 -1.218887 1.415699 13 1 0 -1.249860 -2.107353 0.021572 14 6 0 0.700690 -1.193892 -0.312130 15 1 0 0.615914 -1.219216 -1.415635 16 1 0 1.249047 -2.107819 -0.021463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113283 4.5413730 2.5448558 ********************************************************************** 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 -- -1.07420 -0.94992 -0.94372 -0.78954 -0.76556 Alpha occ. eigenvalues -- -0.64369 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94992 -0.94372 -0.78954 -0.76556 1 1 C 1S 0.35176 0.47040 0.01419 0.37328 -0.06237 2 1PX -0.09828 0.01246 -0.01790 0.14535 -0.01429 3 1PY -0.01018 0.00218 0.18626 0.02899 -0.26153 4 1PZ -0.01705 -0.01384 0.01431 0.02719 -0.08794 5 2 H 1S 0.13933 0.20670 -0.00158 0.20595 -0.06222 6 3 H 1S 0.12827 0.22266 0.00397 0.22803 -0.01977 7 4 C 1S 0.33875 0.20524 0.45362 -0.18040 -0.25642 8 1PX -0.06331 0.16357 -0.13826 0.22759 -0.18873 9 1PY -0.09561 -0.08124 0.05788 -0.17473 -0.01220 10 1PZ -0.00420 0.00984 -0.00669 0.01883 -0.04222 11 5 H 1S 0.10637 0.10344 0.19802 -0.09725 -0.18342 12 6 C 1S 0.33875 -0.20489 0.45377 -0.18038 0.25644 13 1PX 0.06327 0.16371 0.13815 -0.22767 -0.18868 14 1PY -0.09563 0.08122 0.05778 -0.17464 0.01230 15 1PZ 0.00419 0.00985 0.00669 -0.01886 -0.04221 16 7 H 1S 0.10637 -0.10329 0.19811 -0.09724 0.18343 17 8 C 1S 0.35175 -0.47038 0.01455 0.37329 0.06233 18 1PX 0.09828 0.01247 0.01796 -0.14534 -0.01416 19 1PY -0.01022 -0.00204 0.18624 0.02907 0.26153 20 1PZ 0.01706 -0.01386 -0.01430 -0.02721 -0.08794 21 9 H 1S 0.13933 -0.20670 -0.00142 0.20596 0.06219 22 10 H 1S 0.12826 -0.22265 0.00415 0.22805 0.01976 23 11 C 1S 0.37253 -0.22658 -0.36335 -0.20710 -0.36622 24 1PX 0.04603 0.15027 -0.06398 -0.15555 0.16480 25 1PY 0.07605 -0.07420 0.06416 0.15984 0.05109 26 1PZ -0.04223 0.00839 0.02668 -0.00498 -0.11797 27 12 H 1S 0.15404 -0.08951 -0.15299 -0.10280 -0.22761 28 13 H 1S 0.13758 -0.11157 -0.18046 -0.12502 -0.22127 29 14 C 1S 0.37253 0.22628 -0.36353 -0.20707 0.36623 30 1PX -0.04599 0.15035 0.06389 0.15563 0.16477 31 1PY 0.07607 0.07419 0.06408 0.15978 -0.05117 32 1PZ 0.04221 0.00835 -0.02668 0.00494 -0.11797 33 15 H 1S 0.15404 0.08939 -0.15307 -0.10277 0.22762 34 16 H 1S 0.13758 0.11143 -0.18055 -0.12500 0.22127 6 7 8 9 10 O O O O O Eigenvalues -- -0.64369 -0.61394 -0.55264 -0.52877 -0.50813 1 1 C 1S 0.16409 0.00408 0.11727 -0.00859 0.02500 2 1PX 0.11773 0.31390 0.20622 0.04360 0.11086 3 1PY -0.16424 -0.00030 0.06490 -0.06022 -0.30164 4 1PZ 0.19079 0.01225 -0.25327 -0.44364 0.10581 5 2 H 1S 0.22964 0.08178 -0.06693 -0.28341 0.13599 6 3 H 1S 0.05868 0.16966 0.28167 0.20091 0.01253 7 4 C 1S -0.25456 0.01575 -0.14195 -0.00064 -0.00379 8 1PX -0.17417 0.18385 -0.06967 -0.06671 -0.46466 9 1PY -0.09997 0.36175 -0.11024 0.01714 0.04193 10 1PZ 0.06528 0.01104 -0.15681 -0.08701 -0.01314 11 5 H 1S -0.23658 0.27344 -0.17101 -0.01765 -0.16181 12 6 C 1S 0.25455 0.01574 0.14195 -0.00072 -0.00380 13 1PX -0.17416 -0.18371 -0.06959 0.06675 0.46467 14 1PY 0.10002 0.36182 0.11030 0.01705 0.04179 15 1PZ 0.06529 -0.01100 -0.15676 0.08704 0.01314 16 7 H 1S 0.23658 0.27343 0.17101 -0.01774 -0.16180 17 8 C 1S -0.16408 0.00409 -0.11728 -0.00855 0.02499 18 1PX 0.11778 -0.31391 0.20617 -0.04375 -0.11103 19 1PY 0.16421 -0.00016 -0.06500 -0.06017 -0.30159 20 1PZ 0.19084 -0.01225 -0.25310 0.44369 -0.10584 21 9 H 1S -0.22966 0.08175 0.06685 -0.28341 0.13602 22 10 H 1S -0.05867 0.16969 -0.28158 0.20099 0.01255 23 11 C 1S 0.13323 0.01385 0.12672 0.00851 -0.04563 24 1PX 0.06077 -0.12898 -0.14909 -0.20587 -0.30954 25 1PY -0.05468 -0.26607 -0.16444 0.14206 -0.02833 26 1PZ 0.29150 0.03629 -0.23888 0.26223 -0.05538 27 12 H 1S 0.25367 0.03050 -0.11169 0.17186 -0.07833 28 13 H 1S 0.02319 0.19013 0.25643 -0.05753 0.11956 29 14 C 1S -0.13323 0.01386 -0.12673 0.00855 -0.04563 30 1PX 0.06082 0.12888 -0.14897 0.20596 0.30955 31 1PY 0.05468 -0.26613 0.16449 0.14190 -0.02841 32 1PZ 0.29147 -0.03627 -0.23898 -0.26218 0.05543 33 15 H 1S -0.25366 0.03051 0.11174 0.17183 -0.07837 34 16 H 1S -0.02318 0.19014 -0.25643 -0.05744 0.11955 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41844 -0.41194 1 1 C 1S 0.01580 0.01635 -0.09653 0.01737 0.03027 2 1PX -0.04403 0.01601 0.45967 0.16605 -0.29145 3 1PY -0.32313 0.09600 0.00627 0.00875 -0.07676 4 1PZ 0.03179 0.35517 0.04768 -0.24073 -0.11462 5 2 H 1S 0.04752 0.25461 0.09844 -0.14017 -0.15118 6 3 H 1S -0.05378 -0.12870 0.21941 0.23887 -0.13760 7 4 C 1S -0.07106 -0.03481 -0.04210 -0.00507 0.02503 8 1PX 0.04364 -0.03539 -0.00526 -0.11812 0.23176 9 1PY 0.33657 -0.07362 0.28148 0.00753 -0.03075 10 1PZ 0.00850 0.26864 0.01337 -0.06574 -0.00280 11 5 H 1S 0.19564 -0.07648 0.16570 -0.05352 0.10159 12 6 C 1S -0.07103 0.03484 0.04213 -0.00507 0.02503 13 1PX -0.04354 -0.03532 -0.00531 0.11813 -0.23177 14 1PY 0.33650 0.07345 -0.28160 0.00752 -0.03069 15 1PZ -0.00832 0.26866 0.01335 0.06572 0.00278 16 7 H 1S 0.19561 0.07638 -0.16578 -0.05349 0.10157 17 8 C 1S 0.01581 -0.01636 0.09652 0.01738 0.03027 18 1PX 0.04409 0.01594 0.45965 -0.16605 0.29140 19 1PY -0.32318 -0.09590 -0.00637 0.00875 -0.07683 20 1PZ -0.03162 0.35521 0.04772 0.24073 0.11462 21 9 H 1S 0.04738 -0.25464 -0.09843 -0.14019 -0.15115 22 10 H 1S -0.05382 0.12871 -0.21942 0.23886 -0.13762 23 11 C 1S 0.06607 -0.01046 0.04028 0.03225 0.00500 24 1PX 0.09563 -0.15591 -0.00812 0.27623 -0.36251 25 1PY 0.39105 0.03177 0.28857 -0.04203 0.00625 26 1PZ -0.08591 -0.31733 -0.03396 -0.39013 -0.24454 27 12 H 1S -0.02930 -0.24706 -0.01009 -0.29083 -0.23046 28 13 H 1S -0.23251 0.09835 -0.15576 0.01641 0.20817 29 14 C 1S 0.06605 0.01043 -0.04031 0.03224 0.00500 30 1PX -0.09556 -0.15582 -0.00813 -0.27624 0.36252 31 1PY 0.39100 -0.03189 -0.28871 -0.04198 0.00618 32 1PZ 0.08573 -0.31736 -0.03398 0.39014 0.24454 33 15 H 1S -0.02920 0.24706 0.01010 -0.29084 -0.23046 34 16 H 1S -0.23252 -0.09824 0.15586 0.01647 0.20814 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S -0.00210 0.00038 -0.00800 -0.01864 -0.11418 2 1PX 0.00709 0.01550 0.00962 0.01689 0.23306 3 1PY -0.38138 0.00595 0.01535 0.47158 0.17686 4 1PZ 0.03447 -0.21401 -0.01014 0.06424 0.06434 5 2 H 1S 0.06515 -0.18921 -0.11215 0.00751 -0.03370 6 3 H 1S -0.04336 0.13319 0.08199 -0.01073 -0.13890 7 4 C 1S -0.00562 -0.00023 -0.00089 -0.09781 0.01318 8 1PX -0.02666 -0.03992 -0.04915 -0.10123 0.11261 9 1PY 0.33266 -0.00757 0.00014 0.27054 -0.02591 10 1PZ 0.03185 0.62642 0.68991 -0.03731 -0.00043 11 5 H 1S 0.24165 -0.00384 -0.00200 -0.15883 -0.07876 12 6 C 1S 0.00562 0.00023 -0.00089 -0.09784 -0.01320 13 1PX -0.02673 -0.03992 0.04915 0.10131 0.11265 14 1PY -0.33266 0.00752 0.00020 0.27052 0.02595 15 1PZ 0.03182 0.62643 -0.68991 0.03735 -0.00044 16 7 H 1S -0.24168 0.00384 -0.00201 -0.15884 0.07870 17 8 C 1S 0.00211 -0.00038 -0.00800 -0.01866 0.11416 18 1PX 0.00719 0.01551 -0.00963 -0.01675 0.23295 19 1PY 0.38140 -0.00594 0.01535 0.47169 -0.17678 20 1PZ 0.03449 -0.21400 0.01014 -0.06429 0.06435 21 9 H 1S -0.06516 0.18921 -0.11216 0.00750 0.03368 22 10 H 1S 0.04342 -0.13316 0.08197 -0.01077 0.13889 23 11 C 1S -0.01655 -0.00369 0.02057 0.11114 0.05658 24 1PX 0.00501 0.04035 -0.01801 -0.13120 0.54872 25 1PY -0.33763 -0.03791 0.03034 0.30823 -0.19274 26 1PZ -0.04191 0.04004 -0.01118 -0.08392 -0.09605 27 12 H 1S -0.03871 0.04043 -0.00443 0.00862 0.00171 28 13 H 1S 0.24250 0.00108 0.00175 0.14611 0.07999 29 14 C 1S 0.01655 0.00368 0.02055 0.11116 -0.05653 30 1PX 0.00506 0.04035 0.01800 0.13111 0.54884 31 1PY 0.33761 0.03786 0.03031 0.30811 0.19265 32 1PZ -0.04189 0.04005 0.01117 0.08393 -0.09605 33 15 H 1S 0.03868 -0.04044 -0.00443 0.00863 -0.00171 34 16 H 1S -0.24250 -0.00106 0.00176 0.14613 -0.07993 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S -0.01150 -0.25469 -0.14199 0.01929 -0.01416 2 1PX -0.04333 0.40704 0.26191 -0.17428 0.15926 3 1PY 0.43481 -0.04397 -0.12540 -0.04995 0.01449 4 1PZ 0.08178 0.14259 0.14931 0.26768 -0.38579 5 2 H 1S -0.00860 -0.10253 -0.16312 -0.22868 0.33453 6 3 H 1S 0.07352 -0.06488 0.00764 0.29017 -0.34322 7 4 C 1S -0.17034 0.16448 0.10555 0.05480 0.03613 8 1PX -0.17952 0.12861 0.29049 -0.17640 0.01774 9 1PY 0.22480 -0.28735 -0.15668 -0.03089 -0.01957 10 1PZ -0.02117 -0.02398 0.00929 -0.03865 0.08696 11 5 H 1S 0.05048 0.05803 -0.13513 0.07794 -0.02219 12 6 C 1S 0.17037 0.16446 -0.10555 -0.05476 0.03611 13 1PX -0.17963 -0.12861 0.29056 -0.17641 -0.01778 14 1PY -0.22477 -0.28725 0.15659 0.03098 -0.01952 15 1PZ -0.02120 0.02397 0.00929 -0.03864 -0.08696 16 7 H 1S -0.05049 0.05805 0.13512 -0.07800 -0.02222 17 8 C 1S 0.01143 -0.25469 0.14203 -0.01928 -0.01415 18 1PX -0.04360 -0.40701 0.26199 -0.17431 -0.15931 19 1PY -0.43477 -0.04370 0.12527 0.05003 0.01459 20 1PZ 0.08177 -0.14266 0.14936 0.26761 0.38580 21 9 H 1S 0.00861 -0.10251 0.16312 0.22863 0.33456 22 10 H 1S -0.07354 -0.06486 -0.00763 -0.29017 -0.34325 23 11 C 1S -0.20437 0.12859 -0.19092 0.10854 0.02825 24 1PX -0.07827 -0.12105 -0.18681 0.21435 0.07807 25 1PY -0.25391 0.23931 -0.08555 0.21039 0.07333 26 1PZ 0.23643 -0.11069 0.29506 0.10254 0.15191 27 12 H 1S -0.11200 0.03993 -0.18313 -0.22309 -0.18735 28 13 H 1S -0.03370 0.01098 0.09411 0.23166 0.12314 29 14 C 1S 0.20440 0.12858 0.19090 -0.10852 0.02824 30 1PX -0.07814 0.12109 -0.18678 0.21431 -0.07802 31 1PY 0.25403 0.23923 0.08558 -0.21049 0.07333 32 1PZ 0.23644 0.11065 0.29505 0.10261 -0.15190 33 15 H 1S 0.11202 0.03991 0.18313 0.22314 -0.18732 34 16 H 1S 0.03372 0.01098 -0.09413 -0.23172 0.12312 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22412 0.22837 0.23395 0.23761 1 1 C 1S -0.12630 -0.04607 -0.28330 -0.06857 0.03469 2 1PX -0.11453 -0.02574 -0.01731 -0.02588 0.19945 3 1PY -0.02089 -0.04426 -0.01986 0.15816 -0.03656 4 1PZ 0.08083 0.31894 -0.08087 -0.14705 -0.01514 5 2 H 1S 0.03812 -0.25066 0.25769 0.18204 -0.06379 6 3 H 1S 0.21497 0.23389 0.16109 -0.03307 -0.16138 7 4 C 1S -0.14899 0.04739 0.43909 -0.23771 0.07820 8 1PX -0.10284 0.01367 -0.26853 -0.19625 -0.32210 9 1PY -0.15987 -0.02596 0.01153 -0.16104 -0.32281 10 1PZ -0.02450 -0.02541 -0.01021 0.01092 -0.01677 11 5 H 1S 0.28712 -0.02374 -0.20999 0.36681 0.32565 12 6 C 1S -0.14894 -0.04741 -0.43909 -0.23775 -0.07820 13 1PX 0.10280 0.01369 -0.26854 0.19613 -0.32198 14 1PY -0.15993 0.02593 -0.01147 -0.16102 0.32294 15 1PZ 0.02448 -0.02540 -0.01021 -0.01094 -0.01673 16 7 H 1S 0.28709 0.02378 0.21001 0.36675 -0.32565 17 8 C 1S -0.12634 0.04604 0.28329 -0.06854 -0.03457 18 1PX 0.11451 -0.02573 -0.01731 0.02595 0.19940 19 1PY -0.02095 0.04425 0.01984 0.15818 0.03646 20 1PZ -0.08087 0.31888 -0.08090 0.14710 -0.01519 21 9 H 1S 0.03809 0.25064 -0.25771 0.18208 0.06363 22 10 H 1S 0.21501 -0.23381 -0.16108 -0.03310 0.16131 23 11 C 1S -0.12862 -0.01848 -0.05143 0.03217 0.14531 24 1PX 0.14954 -0.07360 0.01643 -0.13685 -0.03997 25 1PY 0.21210 -0.23745 -0.08454 -0.07588 -0.14669 26 1PZ 0.18871 -0.25262 0.02702 -0.23809 0.06365 27 12 H 1S -0.12425 0.26839 0.01025 0.19533 -0.14805 28 13 H 1S 0.37430 -0.27133 -0.00186 -0.19448 -0.19174 29 14 C 1S -0.12866 0.01842 0.05141 0.03216 -0.14534 30 1PX -0.14941 -0.07360 0.01644 0.13683 -0.03996 31 1PY 0.21202 0.23755 0.08455 -0.07586 0.14672 32 1PZ -0.18860 -0.25273 0.02699 0.23806 0.06358 33 15 H 1S -0.12409 -0.26845 -0.01027 0.19531 0.14801 34 16 H 1S 0.37418 0.27151 0.00190 -0.19443 0.19180 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S 0.37876 0.10766 0.07017 -0.30939 2 1PX 0.18811 -0.06588 0.03334 -0.17656 3 1PY 0.04353 -0.05299 -0.08488 -0.02553 4 1PZ 0.09201 -0.01179 -0.09185 -0.05252 5 2 H 1S -0.34382 -0.04481 -0.00528 0.25733 6 3 H 1S -0.30971 -0.03071 -0.10585 0.25766 7 4 C 1S -0.14763 0.06200 0.04988 -0.23639 8 1PX -0.14467 0.09688 0.04297 0.23017 9 1PY -0.02926 0.23142 0.03666 -0.20100 10 1PZ -0.02342 0.01043 0.02339 0.01839 11 5 H 1S 0.18918 -0.24419 -0.07379 0.18783 12 6 C 1S -0.14757 -0.06206 0.04990 0.23639 13 1PX 0.14472 0.09684 -0.04292 0.23024 14 1PY -0.02935 -0.23147 0.03669 0.20093 15 1PZ 0.02342 0.01041 -0.02338 0.01842 16 7 H 1S 0.18919 0.24425 -0.07379 -0.18784 17 8 C 1S 0.37880 -0.10752 0.07020 0.30940 18 1PX -0.18812 -0.06593 -0.03341 -0.17655 19 1PY 0.04356 0.05304 -0.08486 0.02560 20 1PZ -0.09202 -0.01181 0.09183 -0.05257 21 9 H 1S -0.34384 0.04471 -0.00532 -0.25735 22 10 H 1S -0.30977 0.03058 -0.10586 -0.25766 23 11 C 1S -0.00641 0.38468 -0.36158 0.11621 24 1PX 0.05957 -0.00728 0.12246 0.05376 25 1PY -0.01813 -0.10888 0.09226 -0.10919 26 1PZ 0.08641 0.07680 -0.25048 0.03906 27 12 H 1S -0.05724 -0.31214 0.41653 -0.10835 28 13 H 1S 0.04505 -0.29738 0.25480 -0.10306 29 14 C 1S -0.00622 -0.38467 -0.36159 -0.11618 30 1PX -0.05957 -0.00725 -0.12241 0.05381 31 1PY -0.01820 0.10887 0.09232 0.10916 32 1PZ -0.08645 0.07678 0.25048 0.03902 33 15 H 1S -0.05739 0.31212 0.41654 0.10831 34 16 H 1S 0.04488 0.29737 0.25481 0.10304 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04522 1.05374 3 1PY -0.00930 0.00678 0.98993 4 1PZ 0.01068 -0.02103 -0.01997 1.13076 5 2 H 1S 0.50234 0.25381 -0.10189 0.79629 0.86094 6 3 H 1S 0.50839 0.66922 0.08159 -0.50366 0.02183 7 4 C 1S 0.23080 -0.28225 0.39326 -0.03088 -0.00015 8 1PX 0.21603 -0.15590 0.34598 -0.03044 -0.00176 9 1PY -0.37400 0.38484 -0.46673 0.04558 0.00215 10 1PZ 0.01537 -0.02506 0.02611 0.14617 0.04106 11 5 H 1S -0.02031 0.01853 -0.02249 0.00531 0.00899 12 6 C 1S 0.00064 0.00968 -0.00127 -0.00111 0.01569 13 1PX -0.00822 0.02025 -0.02485 0.00461 0.02782 14 1PY 0.00950 0.00431 0.01303 -0.00014 0.00025 15 1PZ -0.00394 0.01091 0.00428 -0.07086 -0.10742 16 7 H 1S 0.04600 -0.05108 0.06770 -0.00575 -0.00384 17 8 C 1S -0.01992 0.02067 -0.00823 0.00413 0.00073 18 1PX -0.02067 0.02055 -0.00837 0.00450 0.00044 19 1PY -0.00822 0.00835 -0.02739 -0.00057 0.00324 20 1PZ -0.00414 0.00451 0.00057 0.00469 0.00864 21 9 H 1S 0.00073 -0.00044 0.00324 -0.00864 -0.01257 22 10 H 1S 0.00648 -0.00512 -0.00095 0.00317 0.01106 23 11 C 1S -0.00373 0.00568 0.00299 -0.00952 -0.00163 24 1PX -0.00562 0.01581 0.01826 -0.00456 -0.00450 25 1PY -0.00607 -0.00741 0.01371 0.01158 0.00536 26 1PZ -0.01209 -0.00723 0.00462 0.00092 -0.00142 27 12 H 1S -0.00903 0.00387 0.01297 0.00689 0.01039 28 13 H 1S 0.03533 -0.03329 -0.05109 -0.01383 0.00233 29 14 C 1S 0.20018 -0.24394 -0.34575 -0.11794 0.00228 30 1PX 0.21036 -0.13436 -0.33484 -0.12127 -0.00767 31 1PY 0.36587 -0.36023 -0.45890 -0.18548 -0.00110 32 1PZ 0.12925 -0.12688 -0.19242 0.00717 -0.00845 33 15 H 1S 0.00030 0.00098 0.00636 0.00802 0.06111 34 16 H 1S -0.01011 0.01047 0.00311 0.00170 -0.01438 6 7 8 9 10 6 3 H 1S 0.86746 7 4 C 1S -0.00584 1.10973 8 1PX 0.00458 0.04117 0.99959 9 1PY 0.00488 0.04518 0.03500 1.02896 10 1PZ -0.02944 0.00066 0.00120 0.00288 1.01836 11 5 H 1S -0.00879 0.56868 0.41799 0.68292 0.03014 12 6 C 1S 0.02908 0.32664 -0.50996 -0.02042 -0.03229 13 1PX 0.03369 0.50995 -0.59496 -0.00828 -0.10641 14 1PY 0.00072 -0.02061 0.00855 0.13179 0.00147 15 1PZ 0.08185 0.03228 -0.10641 -0.00151 0.96762 16 7 H 1S -0.00801 -0.01954 0.01720 0.00672 0.00172 17 8 C 1S 0.00648 0.00064 0.00822 0.00950 0.00394 18 1PX 0.00512 -0.00968 0.02026 -0.00431 0.01092 19 1PY -0.00095 -0.00126 0.02485 0.01302 -0.00428 20 1PZ -0.00317 0.00112 0.00461 0.00015 -0.07085 21 9 H 1S 0.01106 0.01568 -0.02782 0.00025 0.10742 22 10 H 1S -0.00072 0.02909 -0.03370 0.00074 -0.08183 23 11 C 1S 0.03356 -0.02270 0.00740 0.01465 -0.01530 24 1PX 0.05798 -0.00672 -0.02199 0.01604 0.01368 25 1PY -0.00133 -0.01596 0.01602 0.00094 -0.01875 26 1PZ -0.01730 0.01129 -0.00228 -0.01015 0.00683 27 12 H 1S 0.00579 0.00057 -0.00332 -0.00145 0.00953 28 13 H 1S -0.01137 0.00967 -0.00076 -0.00545 0.00491 29 14 C 1S -0.00941 -0.00005 0.00431 0.00578 -0.00311 30 1PX 0.00299 0.00662 0.01039 0.01065 0.00757 31 1PY -0.00845 -0.00628 -0.01222 0.01735 -0.00774 32 1PZ -0.00448 0.00628 0.00396 0.00013 -0.00845 33 15 H 1S -0.01282 -0.00162 -0.00380 0.00191 0.00794 34 16 H 1S 0.00500 0.03628 0.02945 -0.04842 -0.00417 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S -0.01954 1.10974 13 1PX -0.01719 -0.04115 0.99956 14 1PY 0.00672 0.04519 -0.03500 1.02899 15 1PZ -0.00171 -0.00066 0.00119 -0.00288 1.01836 16 7 H 1S -0.01712 0.56867 -0.41774 0.68309 -0.03006 17 8 C 1S 0.04600 0.23080 -0.21617 -0.37391 -0.01541 18 1PX 0.05110 0.28240 -0.15618 -0.38495 -0.02511 19 1PY 0.06768 0.39315 -0.34609 -0.46645 -0.02616 20 1PZ 0.00575 0.03091 -0.03048 -0.04561 0.14616 21 9 H 1S -0.00384 -0.00015 0.00176 0.00215 -0.04106 22 10 H 1S -0.00801 -0.00584 -0.00458 0.00488 0.02944 23 11 C 1S 0.00915 -0.00005 -0.00430 0.00578 0.00311 24 1PX 0.00195 -0.00662 0.01039 -0.01064 0.00757 25 1PY 0.00383 -0.00628 0.01222 0.01734 0.00775 26 1PZ -0.00498 -0.00628 0.00396 -0.00013 -0.00845 27 12 H 1S -0.00045 -0.00162 0.00380 0.00192 -0.00794 28 13 H 1S 0.00894 0.03628 -0.02947 -0.04841 0.00416 29 14 C 1S 0.03288 -0.02270 -0.00739 0.01465 0.01528 30 1PX 0.03023 0.00671 -0.02201 -0.01603 0.01367 31 1PY 0.05193 -0.01596 -0.01601 0.00095 0.01872 32 1PZ 0.01596 -0.01129 -0.00227 0.01015 0.00683 33 15 H 1S 0.00235 0.00057 0.00332 -0.00145 -0.00953 34 16 H 1S -0.01101 0.00967 0.00075 -0.00545 -0.00490 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S -0.02031 1.08177 18 1PX -0.01854 -0.04522 1.05373 19 1PY -0.02248 -0.00928 -0.00681 0.98994 20 1PZ -0.00531 -0.01069 -0.02103 0.01998 1.13075 21 9 H 1S 0.00899 0.50234 -0.25373 -0.10182 -0.79632 22 10 H 1S -0.00880 0.50840 -0.66926 0.08188 0.50357 23 11 C 1S 0.03287 0.20018 0.24379 -0.34584 0.11799 24 1PX -0.03020 -0.21022 -0.13407 0.33471 -0.12123 25 1PY 0.05194 0.36594 0.36006 -0.45915 0.18559 26 1PZ -0.01596 -0.12929 -0.12683 0.19252 0.00713 27 12 H 1S 0.00235 0.00030 -0.00097 0.00636 -0.00802 28 13 H 1S -0.01101 -0.01011 -0.01047 0.00311 -0.00170 29 14 C 1S 0.00915 -0.00373 -0.00568 0.00299 0.00952 30 1PX -0.00195 0.00562 0.01580 -0.01825 -0.00456 31 1PY 0.00383 -0.00607 0.00742 0.01372 -0.01157 32 1PZ 0.00498 0.01209 -0.00724 -0.00462 0.00092 33 15 H 1S -0.00045 -0.00903 -0.00387 0.01297 -0.00690 34 16 H 1S 0.00893 0.03533 0.03327 -0.05110 0.01383 21 22 23 24 25 21 9 H 1S 0.86094 22 10 H 1S 0.02183 0.86747 23 11 C 1S 0.00229 -0.00941 1.08549 24 1PX 0.00767 -0.00298 -0.01503 1.00759 25 1PY -0.00110 -0.00845 -0.03553 0.03968 1.03963 26 1PZ 0.00845 0.00448 0.02751 0.02914 0.03518 27 12 H 1S 0.06111 -0.01282 0.50641 0.07870 0.00719 28 13 H 1S -0.01438 0.00500 0.51238 -0.41678 -0.68752 29 14 C 1S -0.00163 0.03356 0.20061 0.40138 0.01649 30 1PX 0.00451 -0.05798 -0.40137 -0.60090 -0.00783 31 1PY 0.00536 -0.00131 0.01666 0.00811 0.08800 32 1PZ 0.00142 0.01731 0.18192 0.31603 0.00246 33 15 H 1S 0.01040 0.00579 0.00274 -0.00587 0.00615 34 16 H 1S 0.00233 -0.01137 -0.00980 -0.00538 -0.00662 26 27 28 29 30 26 1PZ 1.11257 27 12 H 1S 0.84297 0.86755 28 13 H 1S -0.25503 0.01558 0.87796 29 14 C 1S -0.18191 0.00274 -0.00980 1.08549 30 1PX 0.31601 0.00588 0.00538 0.01502 1.00755 31 1PY -0.00259 0.00614 -0.00662 -0.03553 -0.03967 32 1PZ -0.06754 -0.00808 -0.00639 -0.02751 0.02913 33 15 H 1S 0.00808 0.06391 -0.00650 0.50641 -0.07872 34 16 H 1S 0.00639 -0.00650 -0.00376 0.51238 0.41653 31 32 33 34 31 1PY 1.03965 32 1PZ -0.03519 1.11257 33 15 H 1S 0.00715 -0.84297 0.86755 34 16 H 1S -0.68765 0.25506 0.01558 0.87796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.00000 1.05374 3 1PY 0.00000 0.00000 0.98993 4 1PZ 0.00000 0.00000 0.00000 1.13076 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86094 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 0.86746 7 4 C 1S 0.00000 1.10973 8 1PX 0.00000 0.00000 0.99959 9 1PY 0.00000 0.00000 0.00000 1.02896 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 0.86797 12 6 C 1S 0.00000 1.10974 13 1PX 0.00000 0.00000 0.99956 14 1PY 0.00000 0.00000 0.00000 1.02899 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 7 H 1S 0.86798 17 8 C 1S 0.00000 1.08177 18 1PX 0.00000 0.00000 1.05373 19 1PY 0.00000 0.00000 0.00000 0.98994 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13075 21 9 H 1S 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 9 H 1S 0.86094 22 10 H 1S 0.00000 0.86747 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00759 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03963 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 1.11257 27 12 H 1S 0.00000 0.86755 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08549 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00755 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 1.03965 32 1PZ 0.00000 1.11257 33 15 H 1S 0.00000 0.00000 0.86755 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05374 3 1PY 0.98993 4 1PZ 1.13076 5 2 H 1S 0.86094 6 3 H 1S 0.86746 7 4 C 1S 1.10973 8 1PX 0.99959 9 1PY 1.02896 10 1PZ 1.01836 11 5 H 1S 0.86797 12 6 C 1S 1.10974 13 1PX 0.99956 14 1PY 1.02899 15 1PZ 1.01836 16 7 H 1S 0.86798 17 8 C 1S 1.08177 18 1PX 1.05373 19 1PY 0.98994 20 1PZ 1.13075 21 9 H 1S 0.86094 22 10 H 1S 0.86747 23 11 C 1S 1.08549 24 1PX 1.00759 25 1PY 1.03963 26 1PZ 1.11257 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08549 30 1PX 1.00755 31 1PY 1.03965 32 1PZ 1.11257 33 15 H 1S 0.86755 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256197 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860939 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867464 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156646 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867972 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156642 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867976 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256194 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860938 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867467 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245267 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867551 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 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 0.877964 0.000000 0.000000 0.000000 14 C 0.000000 4.245267 0.000000 0.000000 15 H 0.000000 0.000000 0.867553 0.000000 16 H 0.000000 0.000000 0.000000 0.877963 Mulliken charges: 1 1 C -0.256197 2 H 0.139061 3 H 0.132536 4 C -0.156646 5 H 0.132028 6 C -0.156642 7 H 0.132024 8 C -0.256194 9 H 0.139062 10 H 0.132533 11 C -0.245267 12 H 0.132449 13 H 0.122036 14 C -0.245267 15 H 0.132447 16 H 0.122037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015400 4 C -0.024617 6 C -0.024618 8 C 0.015401 11 C 0.009218 14 C 0.009216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464424447476D+02 E-N=-2.509597786399D+02 KE=-2.116775506649D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074198 -1.102636 2 O -0.949922 -0.977654 3 O -0.943719 -0.961577 4 O -0.789545 -0.800001 5 O -0.765557 -0.783393 6 O -0.643690 -0.666777 7 O -0.613944 -0.609347 8 O -0.552638 -0.577843 9 O -0.528769 -0.535123 10 O -0.508127 -0.473791 11 O -0.486565 -0.479520 12 O -0.478258 -0.493951 13 O -0.472671 -0.473767 14 O -0.418435 -0.440397 15 O -0.411937 -0.427097 16 O -0.401291 -0.410097 17 O -0.345597 -0.370907 18 V 0.055736 -0.251854 19 V 0.151706 -0.185181 20 V 0.153765 -0.180231 21 V 0.169452 -0.180536 22 V 0.173651 -0.189192 23 V 0.182562 -0.194478 24 V 0.209049 -0.223859 25 V 0.213400 -0.229218 26 V 0.218691 -0.234946 27 V 0.224116 -0.217973 28 V 0.228367 -0.225507 29 V 0.233952 -0.211887 30 V 0.237615 -0.187465 31 V 0.239423 -0.235695 32 V 0.241699 -0.235136 33 V 0.244136 -0.229700 34 V 0.246818 -0.202491 Total kinetic energy from orbitals=-2.116775506649D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C6H10|AC4515|07-Feb-2018| 0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,1.4917878909,0.0027924272,0. 1614181017|H,1.8407207294,-0.1936438319,1.1971941479|H,2.4074888173,0. 123736741,-0.4503431687|C,0.6983050025,1.2767165801,0.1569694918|H,1.2 884618467,2.1851506843,0.2633143779|C,-0.6339361986,1.3137039585,0.050 8589779|H,-1.1818335769,2.254233335,0.0587125076|C,-1.4846041637,0.087 4527884,-0.1079744644|H,-1.8390633317,0.0358181949,-1.1590987183|H,-2. 3956545625,0.1739293448,0.5164430587|C,-0.7303079348,-1.2026631187,0.2 518473666|H,-0.6629384452,-1.2974529584,1.3527691947|H,-1.2950450005,- 2.0837425364,-0.1020033001|C,0.6805125977,-1.1976763438,-0.3519473628| H,0.6119505275,-1.1533784748,-1.4559802883|H,1.203577802,-2.1403267903 ,-0.1105819222||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD= 5.317e-009|RMSF=4.195e-006|Dipole=-0.0033254,-0.1459519,-0.0090163|PG= C01 [X(C6H10)]||@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 17:01:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4917878909,0.0027924272,0.1614181017 H,0,1.8407207294,-0.1936438319,1.1971941479 H,0,2.4074888173,0.123736741,-0.4503431687 C,0,0.6983050025,1.2767165801,0.1569694918 H,0,1.2884618467,2.1851506843,0.2633143779 C,0,-0.6339361986,1.3137039585,0.0508589779 H,0,-1.1818335769,2.254233335,0.0587125076 C,0,-1.4846041637,0.0874527884,-0.1079744644 H,0,-1.8390633317,0.0358181949,-1.1590987183 H,0,-2.3956545625,0.1739293448,0.5164430587 C,0,-0.7303079348,-1.2026631187,0.2518473666 H,0,-0.6629384452,-1.2974529584,1.3527691947 H,0,-1.2950450005,-2.0837425364,-0.1020033001 C,0,0.6805125977,-1.1976763438,-0.3519473628 H,0,0.6119505275,-1.1533784748,-1.4559802883 H,0,1.203577802,-2.1403267903,-0.1105819222 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1079 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5008 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.337 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5009 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1105 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1079 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5372 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.107 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.107 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9408 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6047 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.8277 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0406 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.6984 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 112.5116 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 114.9266 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.404 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.6627 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.6614 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 123.4068 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 114.9252 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.6072 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 110.0398 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 112.509 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9402 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.8268 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.7008 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.543 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.0931 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 110.8732 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3409 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6095 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.2752 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 110.8757 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.5421 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 110.092 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6075 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 110.2763 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3411 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 73.2066 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -105.8722 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -42.3408 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 138.5804 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -164.995 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 15.9262 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 76.8774 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -162.0266 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -45.4282 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -167.0704 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -45.9745 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 70.624 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -44.224 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 76.872 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -166.5295 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.5032 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -1.4765 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.4847 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.505 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -105.861 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 138.5913 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 15.9363 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 73.2194 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -42.3282 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -164.9832 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 76.8651 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -166.5355 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -44.2323 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -162.0327 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -45.4334 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 76.8698 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -45.9804 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 70.619 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -167.0778 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 59.3351 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -61.7222 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -178.4667 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -61.7231 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 177.2196 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 60.4752 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -178.4678 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 60.4749 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -56.2696 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491788 0.002792 0.161418 2 1 0 1.840721 -0.193644 1.197194 3 1 0 2.407489 0.123737 -0.450343 4 6 0 0.698305 1.276717 0.156969 5 1 0 1.288462 2.185151 0.263314 6 6 0 -0.633936 1.313704 0.050859 7 1 0 -1.181834 2.254233 0.058713 8 6 0 -1.484604 0.087453 -0.107974 9 1 0 -1.839063 0.035818 -1.159099 10 1 0 -2.395655 0.173929 0.516443 11 6 0 -0.730308 -1.202663 0.251847 12 1 0 -0.662938 -1.297453 1.352769 13 1 0 -1.295045 -2.083743 -0.102003 14 6 0 0.680513 -1.197676 -0.351947 15 1 0 0.611951 -1.153378 -1.455980 16 1 0 1.203578 -2.140327 -0.110582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110483 0.000000 3 H 1.107875 1.770970 0.000000 4 C 1.500839 2.132871 2.149302 0.000000 5 H 2.194177 2.614533 2.451725 1.088507 0.000000 6 C 2.499883 3.116105 3.304163 1.336972 2.121361 7 H 3.496825 4.052663 4.204924 2.121347 2.479716 8 C 2.989757 3.583332 3.907291 2.499927 3.496868 9 H 3.583214 4.375566 4.306190 3.116104 4.052691 10 H 3.907370 4.306438 4.899733 3.304232 4.204973 11 C 2.529627 2.919245 3.478243 2.863086 3.943710 12 H 2.784385 2.740603 3.833865 3.147899 4.138043 13 H 3.491340 3.885024 4.324704 3.915763 5.003140 14 C 1.537152 2.180368 2.176755 2.526249 3.491657 15 H 2.174126 3.077385 2.422042 2.917949 3.815681 16 H 2.179452 2.430186 2.586663 3.464545 4.342437 6 7 8 9 10 6 C 0.000000 7 H 1.088508 0.000000 8 C 1.500852 2.194172 0.000000 9 H 2.132914 2.614647 1.110482 0.000000 10 H 2.149304 2.451641 1.107876 1.770963 0.000000 11 C 2.526220 3.491606 1.537151 2.180354 2.176786 12 H 2.917868 3.815535 2.174137 3.077395 2.422130 13 H 3.464545 4.342428 2.179463 2.430215 2.586677 14 C 2.863051 3.943685 2.529587 2.919121 3.478248 15 H 3.147903 4.138088 2.784299 2.740401 3.833783 16 H 3.915718 5.003100 3.491322 3.884927 4.324745 11 12 13 14 15 11 C 0.000000 12 H 1.107047 0.000000 13 H 1.104735 1.770360 0.000000 14 C 1.534603 2.172757 2.179544 0.000000 15 H 2.172731 3.087908 2.517035 1.107046 0.000000 16 H 2.179560 2.517085 2.499278 1.104737 1.770363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490505 0.053952 0.114383 2 1 0 1.858185 -0.070395 1.154827 3 1 0 2.394601 0.157685 -0.517469 4 6 0 0.667303 1.306908 0.043982 5 1 0 1.237345 2.233284 0.085525 6 6 0 -0.666774 1.307144 -0.043954 7 1 0 -1.236474 2.233737 -0.085391 8 6 0 -1.490481 0.054510 -0.114464 9 1 0 -1.858064 -0.069750 -1.154950 10 1 0 -2.394631 0.158636 0.517247 11 6 0 -0.701178 -1.193609 0.312189 12 1 0 -0.616450 -1.218887 1.415699 13 1 0 -1.249860 -2.107353 0.021572 14 6 0 0.700690 -1.193892 -0.312130 15 1 0 0.615914 -1.219216 -1.415635 16 1 0 1.249047 -2.107819 -0.021463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113283 4.5413730 2.5448558 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.816646439592 0.101954660425 0.216152942725 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 3.511461330416 -0.133026371597 2.182306086894 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 4.525140199672 0.297981785770 -0.977875130739 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 1.261019222100 2.469698518889 0.083113338632 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 2.338243027245 4.220295754402 0.161619170935 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 C6 Shell 6 SP 6 bf 12 - 15 -1.260020911703 2.470144176845 -0.083060963159 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 H7 Shell 7 S 6 bf 16 - 16 -2.336597693136 4.221150297700 -0.161365719418 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 C8 Shell 8 SP 6 bf 17 - 20 -2.816600848818 0.103009156086 -0.216305840133 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 H9 Shell 9 S 6 bf 21 - 21 -3.511232128434 -0.131808211523 -2.182540037459 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 H10 Shell 10 S 6 bf 22 - 22 -4.525196504980 0.299777882501 0.977455467298 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 -1.325034268685 -2.255594117558 0.589952048996 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 -1.164921140864 -2.303362116170 2.675284143561 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 -2.361893394546 -3.982320574042 0.040765020290 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 1.324112054946 -2.256129603497 -0.589839481429 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 1.163908633534 -2.303985070387 -2.675161887362 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 2.360357546508 -3.983200123797 -0.040559387797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4424447476 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\ac4515\3rd year\Transition States\Ex 1\optimised products- PM^.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) = -0.618508032224E-02 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07420 -0.94992 -0.94372 -0.78954 -0.76556 Alpha occ. eigenvalues -- -0.64369 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94992 -0.94372 -0.78954 -0.76556 1 1 C 1S 0.35176 0.47040 0.01419 0.37328 -0.06237 2 1PX -0.09828 0.01246 -0.01790 0.14535 -0.01429 3 1PY -0.01018 0.00218 0.18626 0.02899 -0.26153 4 1PZ -0.01705 -0.01384 0.01431 0.02719 -0.08794 5 2 H 1S 0.13933 0.20670 -0.00158 0.20595 -0.06222 6 3 H 1S 0.12827 0.22266 0.00397 0.22803 -0.01977 7 4 C 1S 0.33875 0.20524 0.45362 -0.18040 -0.25642 8 1PX -0.06331 0.16357 -0.13826 0.22759 -0.18873 9 1PY -0.09561 -0.08124 0.05788 -0.17473 -0.01220 10 1PZ -0.00420 0.00984 -0.00669 0.01883 -0.04222 11 5 H 1S 0.10637 0.10344 0.19802 -0.09725 -0.18342 12 6 C 1S 0.33875 -0.20489 0.45377 -0.18038 0.25644 13 1PX 0.06327 0.16371 0.13815 -0.22767 -0.18868 14 1PY -0.09563 0.08122 0.05778 -0.17464 0.01230 15 1PZ 0.00419 0.00985 0.00669 -0.01886 -0.04221 16 7 H 1S 0.10637 -0.10329 0.19811 -0.09724 0.18343 17 8 C 1S 0.35175 -0.47038 0.01455 0.37329 0.06233 18 1PX 0.09828 0.01247 0.01796 -0.14534 -0.01416 19 1PY -0.01022 -0.00204 0.18624 0.02907 0.26153 20 1PZ 0.01706 -0.01386 -0.01430 -0.02721 -0.08794 21 9 H 1S 0.13933 -0.20670 -0.00142 0.20596 0.06219 22 10 H 1S 0.12826 -0.22265 0.00415 0.22805 0.01976 23 11 C 1S 0.37253 -0.22658 -0.36335 -0.20710 -0.36622 24 1PX 0.04603 0.15027 -0.06398 -0.15555 0.16480 25 1PY 0.07605 -0.07420 0.06416 0.15984 0.05109 26 1PZ -0.04223 0.00839 0.02668 -0.00498 -0.11797 27 12 H 1S 0.15404 -0.08951 -0.15299 -0.10280 -0.22761 28 13 H 1S 0.13758 -0.11157 -0.18046 -0.12502 -0.22127 29 14 C 1S 0.37253 0.22628 -0.36353 -0.20707 0.36623 30 1PX -0.04599 0.15035 0.06389 0.15563 0.16477 31 1PY 0.07607 0.07419 0.06408 0.15978 -0.05117 32 1PZ 0.04221 0.00835 -0.02668 0.00494 -0.11797 33 15 H 1S 0.15404 0.08939 -0.15307 -0.10277 0.22762 34 16 H 1S 0.13758 0.11143 -0.18055 -0.12500 0.22127 6 7 8 9 10 O O O O O Eigenvalues -- -0.64369 -0.61394 -0.55264 -0.52877 -0.50813 1 1 C 1S 0.16409 0.00408 0.11727 -0.00859 0.02500 2 1PX 0.11773 0.31390 0.20622 0.04360 0.11086 3 1PY -0.16424 -0.00030 0.06490 -0.06022 -0.30164 4 1PZ 0.19079 0.01225 -0.25327 -0.44364 0.10581 5 2 H 1S 0.22964 0.08178 -0.06693 -0.28341 0.13599 6 3 H 1S 0.05868 0.16966 0.28167 0.20091 0.01253 7 4 C 1S -0.25456 0.01575 -0.14195 -0.00064 -0.00379 8 1PX -0.17417 0.18385 -0.06967 -0.06671 -0.46466 9 1PY -0.09997 0.36175 -0.11024 0.01714 0.04193 10 1PZ 0.06528 0.01104 -0.15681 -0.08701 -0.01314 11 5 H 1S -0.23658 0.27344 -0.17101 -0.01765 -0.16181 12 6 C 1S 0.25455 0.01574 0.14195 -0.00072 -0.00380 13 1PX -0.17416 -0.18371 -0.06959 0.06675 0.46467 14 1PY 0.10002 0.36182 0.11030 0.01705 0.04179 15 1PZ 0.06529 -0.01100 -0.15676 0.08704 0.01314 16 7 H 1S 0.23658 0.27343 0.17101 -0.01774 -0.16180 17 8 C 1S -0.16408 0.00409 -0.11728 -0.00855 0.02499 18 1PX 0.11778 -0.31391 0.20617 -0.04375 -0.11103 19 1PY 0.16421 -0.00016 -0.06500 -0.06017 -0.30159 20 1PZ 0.19084 -0.01225 -0.25310 0.44369 -0.10584 21 9 H 1S -0.22966 0.08175 0.06685 -0.28341 0.13602 22 10 H 1S -0.05867 0.16969 -0.28158 0.20099 0.01255 23 11 C 1S 0.13323 0.01385 0.12672 0.00851 -0.04563 24 1PX 0.06077 -0.12898 -0.14909 -0.20587 -0.30954 25 1PY -0.05468 -0.26607 -0.16444 0.14206 -0.02833 26 1PZ 0.29150 0.03629 -0.23888 0.26223 -0.05538 27 12 H 1S 0.25367 0.03050 -0.11169 0.17186 -0.07833 28 13 H 1S 0.02319 0.19013 0.25643 -0.05753 0.11956 29 14 C 1S -0.13323 0.01386 -0.12673 0.00855 -0.04563 30 1PX 0.06082 0.12888 -0.14897 0.20596 0.30955 31 1PY 0.05468 -0.26613 0.16449 0.14190 -0.02841 32 1PZ 0.29147 -0.03627 -0.23898 -0.26218 0.05543 33 15 H 1S -0.25366 0.03051 0.11174 0.17183 -0.07837 34 16 H 1S -0.02318 0.19014 -0.25643 -0.05744 0.11955 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41844 -0.41194 1 1 C 1S 0.01580 0.01635 -0.09653 0.01737 0.03027 2 1PX -0.04403 0.01601 0.45967 0.16605 -0.29145 3 1PY -0.32313 0.09600 0.00627 0.00875 -0.07676 4 1PZ 0.03179 0.35517 0.04768 -0.24073 -0.11462 5 2 H 1S 0.04752 0.25461 0.09844 -0.14017 -0.15118 6 3 H 1S -0.05378 -0.12870 0.21941 0.23887 -0.13760 7 4 C 1S -0.07106 -0.03481 -0.04210 -0.00507 0.02503 8 1PX 0.04364 -0.03539 -0.00526 -0.11812 0.23176 9 1PY 0.33657 -0.07362 0.28148 0.00753 -0.03075 10 1PZ 0.00850 0.26864 0.01337 -0.06574 -0.00280 11 5 H 1S 0.19564 -0.07648 0.16570 -0.05352 0.10159 12 6 C 1S -0.07103 0.03484 0.04213 -0.00507 0.02503 13 1PX -0.04354 -0.03532 -0.00531 0.11813 -0.23177 14 1PY 0.33650 0.07345 -0.28160 0.00752 -0.03069 15 1PZ -0.00832 0.26866 0.01335 0.06572 0.00278 16 7 H 1S 0.19561 0.07638 -0.16578 -0.05349 0.10157 17 8 C 1S 0.01581 -0.01636 0.09652 0.01738 0.03027 18 1PX 0.04409 0.01594 0.45965 -0.16605 0.29140 19 1PY -0.32318 -0.09590 -0.00637 0.00875 -0.07683 20 1PZ -0.03162 0.35521 0.04772 0.24073 0.11462 21 9 H 1S 0.04738 -0.25464 -0.09843 -0.14019 -0.15115 22 10 H 1S -0.05382 0.12871 -0.21942 0.23886 -0.13762 23 11 C 1S 0.06607 -0.01046 0.04028 0.03225 0.00500 24 1PX 0.09563 -0.15591 -0.00812 0.27623 -0.36251 25 1PY 0.39105 0.03177 0.28857 -0.04203 0.00625 26 1PZ -0.08591 -0.31733 -0.03396 -0.39013 -0.24454 27 12 H 1S -0.02930 -0.24706 -0.01009 -0.29083 -0.23046 28 13 H 1S -0.23251 0.09835 -0.15576 0.01641 0.20817 29 14 C 1S 0.06605 0.01043 -0.04031 0.03224 0.00500 30 1PX -0.09556 -0.15582 -0.00813 -0.27624 0.36252 31 1PY 0.39100 -0.03189 -0.28871 -0.04198 0.00618 32 1PZ 0.08573 -0.31736 -0.03398 0.39014 0.24454 33 15 H 1S -0.02920 0.24706 0.01010 -0.29084 -0.23046 34 16 H 1S -0.23252 -0.09824 0.15586 0.01647 0.20814 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S -0.00210 0.00038 -0.00800 -0.01864 -0.11418 2 1PX 0.00709 0.01550 0.00962 0.01689 0.23306 3 1PY -0.38138 0.00595 0.01535 0.47158 0.17686 4 1PZ 0.03447 -0.21401 -0.01014 0.06424 0.06434 5 2 H 1S 0.06515 -0.18921 -0.11215 0.00751 -0.03370 6 3 H 1S -0.04336 0.13319 0.08199 -0.01073 -0.13890 7 4 C 1S -0.00562 -0.00023 -0.00089 -0.09781 0.01318 8 1PX -0.02666 -0.03992 -0.04915 -0.10123 0.11261 9 1PY 0.33266 -0.00757 0.00014 0.27054 -0.02591 10 1PZ 0.03185 0.62642 0.68991 -0.03731 -0.00043 11 5 H 1S 0.24165 -0.00384 -0.00200 -0.15883 -0.07876 12 6 C 1S 0.00562 0.00023 -0.00089 -0.09784 -0.01320 13 1PX -0.02673 -0.03992 0.04915 0.10131 0.11265 14 1PY -0.33266 0.00752 0.00020 0.27052 0.02595 15 1PZ 0.03182 0.62643 -0.68991 0.03735 -0.00044 16 7 H 1S -0.24168 0.00384 -0.00201 -0.15884 0.07870 17 8 C 1S 0.00211 -0.00038 -0.00800 -0.01866 0.11416 18 1PX 0.00719 0.01551 -0.00963 -0.01675 0.23295 19 1PY 0.38140 -0.00594 0.01535 0.47169 -0.17678 20 1PZ 0.03449 -0.21400 0.01014 -0.06429 0.06435 21 9 H 1S -0.06516 0.18921 -0.11216 0.00750 0.03368 22 10 H 1S 0.04342 -0.13316 0.08197 -0.01077 0.13889 23 11 C 1S -0.01655 -0.00369 0.02057 0.11114 0.05658 24 1PX 0.00501 0.04035 -0.01801 -0.13120 0.54872 25 1PY -0.33763 -0.03791 0.03034 0.30823 -0.19274 26 1PZ -0.04191 0.04004 -0.01118 -0.08392 -0.09605 27 12 H 1S -0.03871 0.04043 -0.00443 0.00862 0.00171 28 13 H 1S 0.24250 0.00108 0.00175 0.14611 0.07999 29 14 C 1S 0.01655 0.00368 0.02055 0.11116 -0.05653 30 1PX 0.00506 0.04035 0.01800 0.13111 0.54884 31 1PY 0.33761 0.03786 0.03031 0.30811 0.19265 32 1PZ -0.04189 0.04005 0.01117 0.08393 -0.09605 33 15 H 1S 0.03868 -0.04044 -0.00443 0.00863 -0.00171 34 16 H 1S -0.24250 -0.00106 0.00176 0.14613 -0.07993 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S -0.01150 -0.25469 -0.14199 0.01929 -0.01416 2 1PX -0.04333 0.40704 0.26191 -0.17428 0.15926 3 1PY 0.43481 -0.04397 -0.12540 -0.04995 0.01449 4 1PZ 0.08178 0.14259 0.14931 0.26768 -0.38579 5 2 H 1S -0.00860 -0.10253 -0.16312 -0.22868 0.33453 6 3 H 1S 0.07352 -0.06488 0.00764 0.29017 -0.34322 7 4 C 1S -0.17033 0.16448 0.10555 0.05480 0.03613 8 1PX -0.17952 0.12861 0.29049 -0.17640 0.01774 9 1PY 0.22480 -0.28735 -0.15668 -0.03089 -0.01957 10 1PZ -0.02117 -0.02398 0.00929 -0.03865 0.08696 11 5 H 1S 0.05048 0.05803 -0.13513 0.07794 -0.02219 12 6 C 1S 0.17037 0.16446 -0.10555 -0.05476 0.03611 13 1PX -0.17963 -0.12861 0.29056 -0.17641 -0.01778 14 1PY -0.22477 -0.28725 0.15659 0.03098 -0.01952 15 1PZ -0.02120 0.02397 0.00929 -0.03864 -0.08696 16 7 H 1S -0.05049 0.05805 0.13512 -0.07800 -0.02222 17 8 C 1S 0.01143 -0.25469 0.14203 -0.01928 -0.01415 18 1PX -0.04360 -0.40701 0.26199 -0.17431 -0.15931 19 1PY -0.43477 -0.04370 0.12527 0.05003 0.01459 20 1PZ 0.08177 -0.14266 0.14936 0.26761 0.38580 21 9 H 1S 0.00861 -0.10251 0.16312 0.22863 0.33456 22 10 H 1S -0.07354 -0.06486 -0.00763 -0.29017 -0.34325 23 11 C 1S -0.20437 0.12859 -0.19092 0.10854 0.02825 24 1PX -0.07827 -0.12105 -0.18681 0.21435 0.07807 25 1PY -0.25391 0.23931 -0.08555 0.21039 0.07333 26 1PZ 0.23643 -0.11069 0.29506 0.10254 0.15191 27 12 H 1S -0.11200 0.03993 -0.18313 -0.22309 -0.18735 28 13 H 1S -0.03370 0.01098 0.09411 0.23166 0.12314 29 14 C 1S 0.20440 0.12858 0.19090 -0.10852 0.02824 30 1PX -0.07814 0.12109 -0.18678 0.21431 -0.07802 31 1PY 0.25403 0.23923 0.08558 -0.21049 0.07333 32 1PZ 0.23644 0.11065 0.29505 0.10261 -0.15190 33 15 H 1S 0.11202 0.03991 0.18313 0.22314 -0.18732 34 16 H 1S 0.03372 0.01098 -0.09413 -0.23172 0.12312 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22412 0.22837 0.23395 0.23761 1 1 C 1S -0.12630 -0.04607 -0.28330 -0.06857 0.03469 2 1PX -0.11453 -0.02574 -0.01731 -0.02588 0.19945 3 1PY -0.02089 -0.04426 -0.01986 0.15816 -0.03656 4 1PZ 0.08083 0.31894 -0.08087 -0.14705 -0.01514 5 2 H 1S 0.03812 -0.25066 0.25769 0.18204 -0.06379 6 3 H 1S 0.21497 0.23389 0.16109 -0.03307 -0.16138 7 4 C 1S -0.14899 0.04739 0.43909 -0.23771 0.07820 8 1PX -0.10284 0.01367 -0.26853 -0.19625 -0.32210 9 1PY -0.15987 -0.02596 0.01153 -0.16104 -0.32281 10 1PZ -0.02450 -0.02541 -0.01021 0.01092 -0.01677 11 5 H 1S 0.28712 -0.02374 -0.20999 0.36681 0.32565 12 6 C 1S -0.14894 -0.04741 -0.43909 -0.23775 -0.07820 13 1PX 0.10280 0.01369 -0.26854 0.19613 -0.32198 14 1PY -0.15993 0.02593 -0.01147 -0.16102 0.32294 15 1PZ 0.02448 -0.02540 -0.01021 -0.01094 -0.01673 16 7 H 1S 0.28709 0.02378 0.21001 0.36675 -0.32565 17 8 C 1S -0.12634 0.04604 0.28329 -0.06854 -0.03457 18 1PX 0.11451 -0.02573 -0.01731 0.02595 0.19940 19 1PY -0.02095 0.04425 0.01984 0.15818 0.03646 20 1PZ -0.08087 0.31888 -0.08090 0.14710 -0.01519 21 9 H 1S 0.03809 0.25064 -0.25771 0.18208 0.06363 22 10 H 1S 0.21501 -0.23381 -0.16108 -0.03310 0.16131 23 11 C 1S -0.12862 -0.01848 -0.05143 0.03217 0.14531 24 1PX 0.14954 -0.07360 0.01643 -0.13685 -0.03997 25 1PY 0.21210 -0.23745 -0.08454 -0.07588 -0.14669 26 1PZ 0.18871 -0.25262 0.02702 -0.23809 0.06365 27 12 H 1S -0.12425 0.26839 0.01025 0.19533 -0.14805 28 13 H 1S 0.37430 -0.27133 -0.00186 -0.19448 -0.19174 29 14 C 1S -0.12866 0.01842 0.05141 0.03216 -0.14534 30 1PX -0.14941 -0.07360 0.01644 0.13683 -0.03996 31 1PY 0.21202 0.23755 0.08455 -0.07586 0.14672 32 1PZ -0.18860 -0.25273 0.02699 0.23806 0.06358 33 15 H 1S -0.12409 -0.26845 -0.01027 0.19531 0.14801 34 16 H 1S 0.37418 0.27151 0.00190 -0.19443 0.19180 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S 0.37876 0.10766 0.07017 -0.30939 2 1PX 0.18811 -0.06588 0.03334 -0.17656 3 1PY 0.04353 -0.05299 -0.08488 -0.02553 4 1PZ 0.09201 -0.01179 -0.09185 -0.05252 5 2 H 1S -0.34382 -0.04481 -0.00528 0.25733 6 3 H 1S -0.30971 -0.03071 -0.10585 0.25766 7 4 C 1S -0.14763 0.06200 0.04988 -0.23639 8 1PX -0.14467 0.09688 0.04297 0.23017 9 1PY -0.02926 0.23142 0.03666 -0.20100 10 1PZ -0.02342 0.01043 0.02339 0.01839 11 5 H 1S 0.18918 -0.24419 -0.07379 0.18783 12 6 C 1S -0.14757 -0.06206 0.04990 0.23639 13 1PX 0.14472 0.09684 -0.04292 0.23024 14 1PY -0.02935 -0.23147 0.03669 0.20093 15 1PZ 0.02342 0.01041 -0.02338 0.01842 16 7 H 1S 0.18919 0.24425 -0.07379 -0.18784 17 8 C 1S 0.37880 -0.10752 0.07020 0.30940 18 1PX -0.18812 -0.06593 -0.03341 -0.17655 19 1PY 0.04356 0.05304 -0.08486 0.02560 20 1PZ -0.09202 -0.01181 0.09183 -0.05257 21 9 H 1S -0.34384 0.04471 -0.00532 -0.25735 22 10 H 1S -0.30977 0.03058 -0.10586 -0.25766 23 11 C 1S -0.00641 0.38468 -0.36158 0.11621 24 1PX 0.05957 -0.00728 0.12246 0.05376 25 1PY -0.01813 -0.10888 0.09226 -0.10919 26 1PZ 0.08641 0.07680 -0.25048 0.03906 27 12 H 1S -0.05724 -0.31214 0.41653 -0.10835 28 13 H 1S 0.04505 -0.29738 0.25480 -0.10306 29 14 C 1S -0.00622 -0.38467 -0.36159 -0.11618 30 1PX -0.05957 -0.00725 -0.12241 0.05381 31 1PY -0.01820 0.10887 0.09232 0.10916 32 1PZ -0.08645 0.07678 0.25048 0.03902 33 15 H 1S -0.05739 0.31212 0.41654 0.10831 34 16 H 1S 0.04488 0.29737 0.25481 0.10304 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04522 1.05374 3 1PY -0.00930 0.00678 0.98993 4 1PZ 0.01068 -0.02103 -0.01997 1.13076 5 2 H 1S 0.50234 0.25381 -0.10189 0.79629 0.86094 6 3 H 1S 0.50839 0.66922 0.08159 -0.50366 0.02183 7 4 C 1S 0.23080 -0.28225 0.39326 -0.03088 -0.00015 8 1PX 0.21603 -0.15590 0.34598 -0.03044 -0.00176 9 1PY -0.37400 0.38484 -0.46673 0.04558 0.00215 10 1PZ 0.01537 -0.02506 0.02611 0.14617 0.04106 11 5 H 1S -0.02031 0.01853 -0.02249 0.00531 0.00899 12 6 C 1S 0.00064 0.00968 -0.00127 -0.00111 0.01569 13 1PX -0.00822 0.02025 -0.02485 0.00461 0.02782 14 1PY 0.00950 0.00431 0.01303 -0.00014 0.00025 15 1PZ -0.00394 0.01091 0.00428 -0.07086 -0.10742 16 7 H 1S 0.04600 -0.05108 0.06770 -0.00575 -0.00384 17 8 C 1S -0.01992 0.02067 -0.00823 0.00413 0.00073 18 1PX -0.02067 0.02055 -0.00837 0.00450 0.00044 19 1PY -0.00822 0.00835 -0.02739 -0.00057 0.00324 20 1PZ -0.00414 0.00451 0.00057 0.00469 0.00864 21 9 H 1S 0.00073 -0.00044 0.00324 -0.00864 -0.01257 22 10 H 1S 0.00648 -0.00512 -0.00095 0.00317 0.01106 23 11 C 1S -0.00373 0.00568 0.00299 -0.00952 -0.00163 24 1PX -0.00562 0.01581 0.01826 -0.00456 -0.00450 25 1PY -0.00607 -0.00741 0.01371 0.01158 0.00536 26 1PZ -0.01209 -0.00723 0.00462 0.00092 -0.00142 27 12 H 1S -0.00903 0.00387 0.01297 0.00689 0.01039 28 13 H 1S 0.03533 -0.03329 -0.05109 -0.01383 0.00233 29 14 C 1S 0.20018 -0.24394 -0.34575 -0.11794 0.00228 30 1PX 0.21036 -0.13436 -0.33484 -0.12127 -0.00767 31 1PY 0.36587 -0.36023 -0.45890 -0.18548 -0.00110 32 1PZ 0.12925 -0.12688 -0.19242 0.00717 -0.00845 33 15 H 1S 0.00030 0.00098 0.00636 0.00802 0.06111 34 16 H 1S -0.01011 0.01047 0.00311 0.00170 -0.01438 6 7 8 9 10 6 3 H 1S 0.86746 7 4 C 1S -0.00584 1.10973 8 1PX 0.00458 0.04117 0.99959 9 1PY 0.00488 0.04518 0.03500 1.02896 10 1PZ -0.02944 0.00066 0.00120 0.00288 1.01836 11 5 H 1S -0.00879 0.56868 0.41799 0.68292 0.03014 12 6 C 1S 0.02908 0.32664 -0.50996 -0.02042 -0.03229 13 1PX 0.03369 0.50995 -0.59496 -0.00828 -0.10641 14 1PY 0.00072 -0.02061 0.00855 0.13179 0.00147 15 1PZ 0.08185 0.03228 -0.10641 -0.00151 0.96762 16 7 H 1S -0.00801 -0.01954 0.01720 0.00672 0.00172 17 8 C 1S 0.00648 0.00064 0.00822 0.00950 0.00394 18 1PX 0.00512 -0.00968 0.02026 -0.00431 0.01092 19 1PY -0.00095 -0.00126 0.02485 0.01302 -0.00428 20 1PZ -0.00317 0.00112 0.00461 0.00015 -0.07085 21 9 H 1S 0.01106 0.01568 -0.02782 0.00025 0.10742 22 10 H 1S -0.00072 0.02909 -0.03370 0.00074 -0.08183 23 11 C 1S 0.03356 -0.02270 0.00740 0.01465 -0.01530 24 1PX 0.05798 -0.00672 -0.02199 0.01604 0.01368 25 1PY -0.00133 -0.01596 0.01602 0.00094 -0.01875 26 1PZ -0.01730 0.01129 -0.00228 -0.01015 0.00683 27 12 H 1S 0.00579 0.00057 -0.00332 -0.00145 0.00953 28 13 H 1S -0.01137 0.00967 -0.00076 -0.00545 0.00491 29 14 C 1S -0.00941 -0.00005 0.00431 0.00578 -0.00311 30 1PX 0.00299 0.00662 0.01039 0.01065 0.00757 31 1PY -0.00845 -0.00628 -0.01222 0.01735 -0.00774 32 1PZ -0.00448 0.00628 0.00396 0.00013 -0.00845 33 15 H 1S -0.01282 -0.00162 -0.00380 0.00191 0.00794 34 16 H 1S 0.00500 0.03628 0.02945 -0.04842 -0.00417 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S -0.01954 1.10974 13 1PX -0.01719 -0.04115 0.99956 14 1PY 0.00672 0.04519 -0.03500 1.02899 15 1PZ -0.00171 -0.00066 0.00119 -0.00288 1.01836 16 7 H 1S -0.01712 0.56867 -0.41774 0.68309 -0.03006 17 8 C 1S 0.04600 0.23080 -0.21617 -0.37391 -0.01541 18 1PX 0.05110 0.28240 -0.15618 -0.38495 -0.02511 19 1PY 0.06768 0.39315 -0.34609 -0.46645 -0.02616 20 1PZ 0.00575 0.03091 -0.03048 -0.04561 0.14616 21 9 H 1S -0.00384 -0.00015 0.00176 0.00215 -0.04106 22 10 H 1S -0.00801 -0.00584 -0.00458 0.00488 0.02944 23 11 C 1S 0.00915 -0.00005 -0.00430 0.00578 0.00311 24 1PX 0.00195 -0.00662 0.01039 -0.01064 0.00757 25 1PY 0.00383 -0.00628 0.01222 0.01734 0.00775 26 1PZ -0.00498 -0.00628 0.00396 -0.00013 -0.00845 27 12 H 1S -0.00045 -0.00162 0.00380 0.00192 -0.00794 28 13 H 1S 0.00894 0.03628 -0.02947 -0.04841 0.00416 29 14 C 1S 0.03288 -0.02270 -0.00739 0.01465 0.01528 30 1PX 0.03023 0.00671 -0.02201 -0.01603 0.01367 31 1PY 0.05193 -0.01596 -0.01601 0.00095 0.01872 32 1PZ 0.01596 -0.01129 -0.00227 0.01015 0.00683 33 15 H 1S 0.00235 0.00057 0.00332 -0.00145 -0.00953 34 16 H 1S -0.01101 0.00967 0.00075 -0.00545 -0.00490 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S -0.02031 1.08177 18 1PX -0.01854 -0.04522 1.05373 19 1PY -0.02248 -0.00928 -0.00681 0.98994 20 1PZ -0.00531 -0.01069 -0.02103 0.01998 1.13075 21 9 H 1S 0.00899 0.50234 -0.25373 -0.10182 -0.79632 22 10 H 1S -0.00880 0.50840 -0.66926 0.08188 0.50357 23 11 C 1S 0.03287 0.20018 0.24379 -0.34584 0.11799 24 1PX -0.03020 -0.21022 -0.13407 0.33471 -0.12123 25 1PY 0.05194 0.36594 0.36006 -0.45915 0.18559 26 1PZ -0.01596 -0.12929 -0.12683 0.19252 0.00713 27 12 H 1S 0.00235 0.00030 -0.00097 0.00636 -0.00802 28 13 H 1S -0.01101 -0.01011 -0.01047 0.00311 -0.00170 29 14 C 1S 0.00915 -0.00373 -0.00568 0.00299 0.00952 30 1PX -0.00195 0.00562 0.01580 -0.01825 -0.00456 31 1PY 0.00383 -0.00607 0.00742 0.01372 -0.01157 32 1PZ 0.00498 0.01209 -0.00724 -0.00462 0.00092 33 15 H 1S -0.00045 -0.00903 -0.00387 0.01297 -0.00690 34 16 H 1S 0.00893 0.03533 0.03327 -0.05110 0.01383 21 22 23 24 25 21 9 H 1S 0.86094 22 10 H 1S 0.02183 0.86747 23 11 C 1S 0.00229 -0.00941 1.08549 24 1PX 0.00767 -0.00298 -0.01503 1.00759 25 1PY -0.00110 -0.00845 -0.03553 0.03968 1.03963 26 1PZ 0.00845 0.00448 0.02751 0.02914 0.03518 27 12 H 1S 0.06111 -0.01282 0.50641 0.07870 0.00719 28 13 H 1S -0.01438 0.00500 0.51238 -0.41678 -0.68752 29 14 C 1S -0.00163 0.03356 0.20061 0.40138 0.01649 30 1PX 0.00451 -0.05798 -0.40137 -0.60090 -0.00783 31 1PY 0.00536 -0.00131 0.01666 0.00811 0.08800 32 1PZ 0.00142 0.01731 0.18192 0.31603 0.00246 33 15 H 1S 0.01040 0.00579 0.00274 -0.00587 0.00615 34 16 H 1S 0.00233 -0.01137 -0.00980 -0.00538 -0.00662 26 27 28 29 30 26 1PZ 1.11257 27 12 H 1S 0.84297 0.86755 28 13 H 1S -0.25503 0.01558 0.87796 29 14 C 1S -0.18191 0.00274 -0.00980 1.08549 30 1PX 0.31601 0.00588 0.00538 0.01502 1.00755 31 1PY -0.00259 0.00614 -0.00662 -0.03553 -0.03967 32 1PZ -0.06754 -0.00808 -0.00639 -0.02751 0.02913 33 15 H 1S 0.00808 0.06391 -0.00650 0.50641 -0.07872 34 16 H 1S 0.00639 -0.00650 -0.00376 0.51238 0.41653 31 32 33 34 31 1PY 1.03965 32 1PZ -0.03519 1.11257 33 15 H 1S 0.00715 -0.84297 0.86755 34 16 H 1S -0.68765 0.25506 0.01558 0.87796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.00000 1.05374 3 1PY 0.00000 0.00000 0.98993 4 1PZ 0.00000 0.00000 0.00000 1.13076 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86094 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 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0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86094 22 10 H 1S 0.00000 0.86747 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00759 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03963 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 1.11257 27 12 H 1S 0.00000 0.86755 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08549 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00755 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 1.03965 32 1PZ 0.00000 1.11257 33 15 H 1S 0.00000 0.00000 0.86755 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05374 3 1PY 0.98993 4 1PZ 1.13076 5 2 H 1S 0.86094 6 3 H 1S 0.86746 7 4 C 1S 1.10973 8 1PX 0.99959 9 1PY 1.02896 10 1PZ 1.01836 11 5 H 1S 0.86797 12 6 C 1S 1.10974 13 1PX 0.99956 14 1PY 1.02899 15 1PZ 1.01836 16 7 H 1S 0.86798 17 8 C 1S 1.08177 18 1PX 1.05373 19 1PY 0.98994 20 1PZ 1.13075 21 9 H 1S 0.86094 22 10 H 1S 0.86747 23 11 C 1S 1.08549 24 1PX 1.00759 25 1PY 1.03963 26 1PZ 1.11257 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08549 30 1PX 1.00755 31 1PY 1.03965 32 1PZ 1.11257 33 15 H 1S 0.86755 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256197 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860939 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867464 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156646 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867972 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156642 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867976 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256194 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860938 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867467 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245267 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867551 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 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 0.877964 0.000000 0.000000 0.000000 14 C 0.000000 4.245267 0.000000 0.000000 15 H 0.000000 0.000000 0.867553 0.000000 16 H 0.000000 0.000000 0.000000 0.877963 Mulliken charges: 1 1 C -0.256197 2 H 0.139061 3 H 0.132536 4 C -0.156646 5 H 0.132028 6 C -0.156642 7 H 0.132024 8 C -0.256194 9 H 0.139062 10 H 0.132533 11 C -0.245267 12 H 0.132449 13 H 0.122036 14 C -0.245267 15 H 0.132447 16 H 0.122037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015400 4 C -0.024617 6 C -0.024618 8 C 0.015402 11 C 0.009218 14 C 0.009217 APT charges: 1 1 C -0.292145 2 H 0.132876 3 H 0.134523 4 C -0.129121 5 H 0.139662 6 C -0.129121 7 H 0.139655 8 C -0.292131 9 H 0.132877 10 H 0.134521 11 C -0.217295 12 H 0.117548 13 H 0.113934 14 C -0.217290 15 H 0.117545 16 H 0.113934 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024746 4 C 0.010542 6 C 0.010534 8 C -0.024733 11 C 0.014187 14 C 0.014189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464424447476D+02 E-N=-2.509597786367D+02 KE=-2.116775506738D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074198 -1.102636 2 O -0.949922 -0.977654 3 O -0.943719 -0.961577 4 O -0.789545 -0.800001 5 O -0.765557 -0.783393 6 O -0.643690 -0.666777 7 O -0.613944 -0.609347 8 O -0.552638 -0.577843 9 O -0.528769 -0.535123 10 O -0.508127 -0.473791 11 O -0.486565 -0.479520 12 O -0.478258 -0.493951 13 O -0.472671 -0.473767 14 O -0.418435 -0.440397 15 O -0.411937 -0.427097 16 O -0.401291 -0.410097 17 O -0.345597 -0.370907 18 V 0.055736 -0.251854 19 V 0.151706 -0.185181 20 V 0.153765 -0.180231 21 V 0.169452 -0.180536 22 V 0.173651 -0.189192 23 V 0.182562 -0.194478 24 V 0.209049 -0.223859 25 V 0.213400 -0.229218 26 V 0.218691 -0.234946 27 V 0.224116 -0.217973 28 V 0.228367 -0.225507 29 V 0.233952 -0.211887 30 V 0.237615 -0.187465 31 V 0.239423 -0.235695 32 V 0.241699 -0.235136 33 V 0.244136 -0.229700 34 V 0.246818 -0.202491 Total kinetic energy from orbitals=-2.116775506738D+01 Exact polarizability: 59.568 -0.003 39.688 2.193 0.000 28.853 Approx polarizability: 42.263 -0.003 26.399 1.783 0.000 20.191 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 --- -2.6962 -2.3926 -1.7218 0.0116 0.0247 0.1859 Low frequencies --- 119.4006 243.6923 343.3652 Diagonal vibrational polarizability: 3.6263761 1.9680186 6.5517201 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 -- 119.4006 243.6923 343.3652 Red. masses -- 1.7421 1.7375 1.8423 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8573 0.2430 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 2 1 -0.30 -0.02 0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 3 1 0.15 -0.05 0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 4 6 0.02 0.00 -0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 5 1 0.03 0.00 -0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 6 6 0.02 0.00 -0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 7 1 0.03 0.00 -0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 8 6 -0.02 0.01 0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 9 1 -0.30 0.02 0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.16 10 1 0.15 0.05 0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 11 6 0.01 -0.04 -0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 12 1 0.02 -0.21 -0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 13 1 0.01 0.00 -0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 14 6 0.01 0.04 -0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 15 1 0.02 0.21 -0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 16 1 0.01 0.00 -0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 4 5 6 A A A Frequencies -- 469.4783 480.1048 672.2110 Red. masses -- 2.7738 4.2413 1.7011 Frc consts -- 0.3602 0.5760 0.4529 IR Inten -- 7.2729 0.2506 43.4754 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 2 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 3 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 4 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 5 1 0.03 0.14 -0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 6 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 7 1 0.03 -0.14 -0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 8 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 9 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 10 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 11 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 12 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 13 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 14 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 15 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 16 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 7 8 9 A A A Frequencies -- 763.9992 806.1962 918.5603 Red. masses -- 1.3112 1.3468 2.3138 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.3029 6.5438 18.5084 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 2 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.07 0.03 3 1 0.13 -0.08 0.11 -0.25 -0.02 -0.27 0.23 0.03 0.17 4 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 5 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 6 6 -0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 0.12 0.01 7 1 -0.05 0.07 0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 8 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 9 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 -0.01 0.07 0.03 10 1 0.13 0.08 0.11 0.25 -0.03 0.27 0.23 -0.03 0.17 11 6 0.01 -0.01 0.05 0.01 -0.04 -0.05 -0.09 -0.13 -0.04 12 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 13 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 14 6 0.01 0.01 0.05 -0.01 -0.04 0.05 -0.09 0.13 -0.04 15 1 -0.15 0.16 0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 16 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 10 11 12 A A A Frequencies -- 929.1968 942.4660 960.7421 Red. masses -- 1.6645 1.5033 1.9416 Frc consts -- 0.8468 0.7867 1.0559 IR Inten -- 5.9400 4.4384 0.6180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 2 1 0.05 -0.20 -0.04 0.32 0.10 -0.03 -0.02 -0.12 0.01 3 1 -0.15 0.03 -0.09 -0.22 -0.03 -0.22 0.15 0.23 0.14 4 6 -0.01 -0.05 0.06 0.02 0.01 -0.08 0.00 0.05 0.11 5 1 0.05 -0.06 -0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 6 6 0.01 -0.05 -0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 7 1 -0.05 -0.06 0.48 0.00 0.00 0.34 0.01 0.09 0.54 8 6 0.08 -0.03 -0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 9 1 -0.05 -0.20 0.04 0.32 -0.10 -0.03 0.02 -0.12 -0.01 10 1 0.15 0.03 0.09 -0.22 0.03 -0.22 -0.15 0.23 -0.14 11 6 0.07 0.10 0.03 -0.02 -0.01 -0.05 -0.07 -0.10 0.05 12 1 -0.05 -0.20 0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 13 1 0.11 0.14 -0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 14 6 -0.07 0.10 -0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 15 1 0.05 -0.20 -0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 16 1 -0.11 0.14 0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 13 14 15 A A A Frequencies -- 995.0589 1027.9141 1071.7101 Red. masses -- 1.9160 2.1213 2.0039 Frc consts -- 1.1177 1.3206 1.3561 IR Inten -- 15.7925 9.1561 0.9078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 2 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 3 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 4 6 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 5 1 0.32 -0.23 0.03 0.24 0.01 -0.03 0.01 0.04 0.21 6 6 0.05 0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 7 1 0.32 0.23 0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 8 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 9 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 10 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 11 6 0.05 -0.10 0.02 0.06 0.02 -0.03 -0.02 -0.02 0.12 12 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 13 1 0.41 -0.30 0.05 0.35 -0.17 -0.09 -0.01 0.04 -0.13 14 6 0.05 0.10 0.02 -0.06 0.01 0.03 0.02 -0.02 -0.12 15 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 16 1 0.41 0.30 0.05 -0.36 -0.17 0.09 0.01 0.04 0.13 16 17 18 A A A Frequencies -- 1108.8961 1122.2513 1156.1541 Red. masses -- 1.1195 1.2310 1.1447 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2314 1.7868 0.9657 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.04 0.03 0.05 0.03 -0.05 0.03 2 1 0.08 -0.46 -0.05 0.09 0.17 0.04 0.10 0.05 0.01 3 1 -0.03 0.35 0.02 0.02 -0.37 -0.04 0.01 -0.48 -0.07 4 6 0.00 0.02 -0.05 0.01 0.00 0.01 -0.03 0.03 0.01 5 1 -0.09 0.06 0.11 -0.14 0.10 -0.01 -0.23 0.14 -0.02 6 6 0.00 -0.02 -0.05 -0.01 0.00 -0.01 -0.03 -0.03 0.01 7 1 -0.09 -0.06 0.11 0.14 0.10 0.01 -0.23 -0.14 -0.02 8 6 0.02 0.01 0.04 -0.04 0.03 -0.05 0.03 0.05 0.03 9 1 0.08 0.46 -0.05 -0.09 0.17 -0.04 0.10 -0.05 0.01 10 1 -0.03 -0.35 0.02 -0.02 -0.37 0.04 0.01 0.48 -0.07 11 6 -0.01 0.01 0.00 0.07 -0.02 0.02 0.00 -0.01 -0.03 12 1 -0.26 0.18 0.02 0.27 -0.24 -0.01 -0.17 0.19 -0.01 13 1 0.13 -0.07 -0.01 -0.32 0.22 -0.03 0.28 -0.16 -0.02 14 6 -0.01 -0.01 0.00 -0.07 -0.02 -0.02 0.00 0.01 -0.03 15 1 -0.26 -0.18 0.02 -0.27 -0.24 0.01 -0.17 -0.19 -0.01 16 1 0.13 0.07 -0.01 0.32 0.22 0.03 0.28 0.16 -0.02 19 20 21 A A A Frequencies -- 1168.7631 1184.5023 1193.3071 Red. masses -- 1.2398 1.4379 1.3886 Frc consts -- 0.9978 1.1887 1.1650 IR Inten -- 0.1105 1.4580 0.1893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 -0.01 -0.03 0.01 0.02 0.07 0.05 2 1 -0.02 0.26 0.04 0.07 0.49 0.04 0.04 0.46 0.08 3 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 -0.03 0.17 -0.01 4 6 -0.01 -0.02 0.01 0.00 0.00 0.02 0.02 -0.04 0.01 5 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 0.17 -0.11 0.01 6 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 0.04 0.01 7 1 0.34 0.20 0.03 -0.32 -0.20 0.00 0.17 0.11 0.01 8 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 0.02 -0.07 0.05 9 1 0.02 0.26 -0.04 -0.07 0.49 -0.04 0.04 -0.46 0.08 10 1 0.03 -0.01 0.04 0.01 -0.16 0.04 -0.03 -0.17 -0.01 11 6 0.05 -0.04 0.05 -0.08 0.01 0.11 -0.03 0.06 -0.06 12 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 -0.36 0.25 -0.02 13 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 0.07 -0.02 -0.04 14 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 -0.03 -0.06 -0.06 15 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 -0.36 -0.25 -0.02 16 1 -0.42 -0.23 0.07 0.03 0.04 0.04 0.07 0.02 -0.04 22 23 24 A A A Frequencies -- 1226.0050 1268.1862 1269.7491 Red. masses -- 1.0651 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9939 58.6921 0.0085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.06 0.01 -0.02 -0.07 0.00 -0.02 2 1 0.03 -0.23 -0.06 0.46 0.03 -0.18 0.45 0.04 -0.18 3 1 0.01 -0.31 -0.03 0.26 -0.04 0.41 0.25 -0.04 0.41 4 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.23 0.15 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.23 0.15 0.01 0.03 0.01 0.00 0.06 0.03 0.00 8 6 0.02 0.00 0.01 -0.06 -0.01 -0.02 0.07 0.00 0.02 9 1 -0.03 -0.23 0.06 0.46 -0.03 -0.18 -0.45 0.04 0.18 10 1 -0.01 -0.31 0.03 0.26 0.04 0.41 -0.25 -0.04 -0.41 11 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.43 0.20 0.06 0.01 0.06 0.00 0.11 0.03 0.00 13 1 -0.18 0.10 0.02 -0.01 0.03 -0.08 0.07 -0.03 -0.07 14 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.43 0.20 -0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 16 1 0.18 0.10 -0.02 -0.01 -0.03 -0.08 -0.07 -0.03 0.07 25 26 27 A A A Frequencies -- 1283.5488 1289.0203 1293.2716 Red. masses -- 2.0727 1.1009 1.2396 Frc consts -- 2.0120 1.0777 1.2216 IR Inten -- 0.0426 19.3848 8.7633 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 2 1 0.07 -0.04 -0.04 -0.07 -0.02 0.02 0.06 -0.10 -0.04 3 1 0.10 0.09 0.12 -0.04 -0.02 -0.07 0.03 -0.10 0.04 4 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 5 1 0.38 -0.26 0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 7 1 -0.38 -0.26 -0.03 0.02 0.02 0.00 -0.01 0.00 0.00 8 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 9 1 -0.07 -0.04 0.04 0.07 -0.02 -0.02 0.06 0.10 -0.04 10 1 -0.10 0.09 -0.12 0.04 -0.02 0.07 0.03 0.10 0.04 11 6 0.17 -0.08 0.00 -0.03 -0.04 0.04 0.00 0.08 -0.03 12 1 -0.33 0.24 0.05 0.27 0.41 0.01 -0.17 -0.48 -0.02 13 1 -0.09 0.10 -0.11 0.04 0.10 -0.48 0.11 -0.15 0.41 14 6 -0.17 -0.08 0.00 0.03 -0.04 -0.04 0.00 -0.08 -0.03 15 1 0.33 0.24 -0.05 -0.27 0.41 -0.01 -0.17 0.48 -0.02 16 1 0.09 0.10 0.11 -0.04 0.10 0.48 0.11 0.15 0.41 28 29 30 A A A Frequencies -- 1308.1821 1323.8261 1344.8382 Red. masses -- 1.8242 1.2996 1.7431 Frc consts -- 1.8393 1.3420 1.8574 IR Inten -- 11.6408 4.0089 25.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 2 1 -0.05 -0.26 -0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 3 1 0.01 -0.21 -0.05 0.01 0.32 0.06 -0.03 -0.39 -0.09 4 6 0.01 -0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 5 1 0.05 -0.06 0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 6 6 0.01 0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 7 1 0.05 0.06 0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 8 6 0.02 -0.14 0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 9 1 -0.05 0.26 -0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 10 1 0.01 0.21 -0.05 0.00 -0.32 0.06 0.03 -0.39 0.09 11 6 -0.08 0.08 0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 12 1 0.37 0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 13 1 0.28 -0.04 -0.35 0.27 -0.15 -0.04 0.24 -0.19 0.06 14 6 -0.08 -0.08 0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 15 1 0.37 -0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 16 1 0.28 0.04 -0.35 0.27 0.15 -0.04 -0.24 -0.19 -0.06 31 32 33 A A A Frequencies -- 1354.3439 1801.0630 2663.6926 Red. masses -- 2.0043 9.2581 1.0776 Frc consts -- 2.1661 17.6941 4.5049 IR Inten -- 1.0877 0.6449 1.3065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 2 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.38 3 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 4 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 5 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 6 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 7 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 8 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 9 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.15 -0.05 -0.38 10 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 11 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 12 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.36 13 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 14 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 15 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.36 16 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 34 35 36 A A A Frequencies -- 2665.6101 2678.0306 2686.5641 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5901 4.6341 IR Inten -- 26.5186 10.3726 77.7175 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 -0.01 -0.01 0.02 2 1 0.18 -0.06 0.44 -0.12 0.04 -0.29 -0.08 0.02 -0.17 3 1 -0.35 -0.03 0.22 0.28 0.03 -0.17 0.21 0.02 -0.13 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 8 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 -0.01 0.01 0.02 9 1 0.18 0.06 0.44 0.12 0.04 0.29 -0.08 -0.02 -0.17 10 1 -0.35 0.03 0.22 -0.28 0.03 0.17 0.21 -0.02 -0.13 11 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 0.02 0.03 0.04 12 1 -0.01 0.01 -0.23 0.02 -0.03 0.39 -0.02 0.03 -0.39 13 1 -0.10 -0.17 -0.04 0.18 0.30 0.08 -0.25 -0.42 -0.11 14 6 0.01 -0.01 0.02 0.01 -0.02 0.04 0.02 -0.03 0.04 15 1 -0.01 -0.01 -0.23 -0.02 -0.03 -0.39 -0.02 -0.03 -0.39 16 1 -0.10 0.17 -0.04 -0.18 0.30 -0.08 -0.25 0.42 -0.11 37 38 39 A A A Frequencies -- 2738.6528 2740.0918 2743.7309 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6406 4.6336 IR Inten -- 57.5939 2.5270 25.3087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 2 1 0.15 -0.06 0.44 -0.15 0.06 -0.45 0.01 0.00 0.04 3 1 0.41 0.05 -0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.04 -0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.04 0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 8 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 9 1 0.15 0.06 0.44 0.15 0.06 0.45 -0.01 0.00 -0.04 10 1 0.41 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 12 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 13 1 0.05 0.09 0.03 0.02 0.04 0.01 0.27 0.44 0.15 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 15 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.46 16 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 -0.27 0.44 -0.15 40 41 42 A A A Frequencies -- 2745.7936 2747.7460 2759.5562 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7374 4.6930 4.8326 IR Inten -- 83.6388 25.4301 48.9056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 3 1 -0.04 0.00 0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 4 6 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 5 1 -0.36 -0.57 -0.03 0.10 0.17 0.01 0.37 0.59 0.03 6 6 0.03 -0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 7 1 -0.36 0.57 -0.03 0.10 -0.17 0.01 -0.37 0.59 -0.03 8 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 10 1 -0.04 0.00 0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 11 6 0.01 0.01 -0.01 0.02 0.02 -0.03 0.00 0.00 0.00 12 1 0.01 0.00 0.16 0.04 -0.01 0.51 0.00 0.00 0.02 13 1 -0.07 -0.11 -0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 14 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 15 1 0.01 0.00 0.16 0.04 0.01 0.51 0.00 0.00 -0.02 16 1 -0.07 0.11 -0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 383.06420 397.39991 709.17229 X 1.00000 -0.00013 0.00247 Y 0.00013 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21795 0.12213 Rotational constants (GHZ): 4.71133 4.54137 2.54486 Zero-point vibrational energy 356543.8 (Joules/Mol) 85.21602 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.79 350.62 494.03 675.47 690.76 (Kelvin) 967.16 1099.22 1159.94 1321.60 1336.91 1356.00 1382.29 1431.67 1478.94 1541.95 1595.45 1614.67 1663.45 1681.59 1704.23 1716.90 1763.95 1824.63 1826.88 1846.74 1854.61 1860.73 1882.18 1904.69 1934.92 1948.60 2591.32 3832.45 3835.21 3853.08 3865.36 3940.31 3942.38 3947.61 3950.58 3953.39 3970.38 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.943 9.628 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724132D-49 -49.140182 -113.149451 Total V=0 0.210629D+14 13.323519 30.678536 Vib (Bot) 0.210644D-61 -61.676451 -142.015278 Vib (Bot) 1 0.171177D+01 0.233444 0.537525 Vib (Bot) 2 0.803262D+00 -0.095143 -0.219074 Vib (Bot) 3 0.539626D+00 -0.267907 -0.616879 Vib (Bot) 4 0.359438D+00 -0.444376 -1.023213 Vib (Bot) 5 0.348323D+00 -0.458018 -1.054625 Vib (V=0) 0.612703D+01 0.787250 1.812710 Vib (V=0) 1 0.228330D+01 0.358562 0.825620 Vib (V=0) 2 0.144617D+01 0.160218 0.368916 Vib (V=0) 3 0.123566D+01 0.091899 0.211606 Vib (V=0) 4 0.111579D+01 0.047582 0.109561 Vib (V=0) 5 0.110937D+01 0.045076 0.103790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117618D+06 5.070472 11.675193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004918 0.000003748 -0.000004346 2 1 0.000001682 -0.000001858 0.000000147 3 1 -0.000000511 0.000002501 0.000000400 4 6 -0.000013521 -0.000000662 0.000000621 5 1 -0.000001196 -0.000001209 -0.000000620 6 6 0.000003329 0.000004260 -0.000003041 7 1 0.000000376 -0.000000589 -0.000000529 8 6 0.000002727 0.000008264 0.000009020 9 1 -0.000000543 0.000001891 -0.000000461 10 1 0.000002445 -0.000000077 0.000000407 11 6 -0.000008870 -0.000006958 -0.000005487 12 1 -0.000001758 0.000001124 -0.000000356 13 1 -0.000000821 -0.000001112 0.000000377 14 6 0.000009927 -0.000008737 0.000005291 15 1 0.000003252 0.000000040 -0.000001240 16 1 -0.000001436 -0.000000627 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013521 RMS 0.000004195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010228 RMS 0.000002530 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00117 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03962 0.04498 0.05968 0.06622 Eigenvalues --- 0.06831 0.07625 0.07642 0.07832 0.09213 Eigenvalues --- 0.09506 0.10803 0.10837 0.14155 0.15160 Eigenvalues --- 0.15896 0.24479 0.24781 0.25343 0.25396 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27345 Eigenvalues --- 0.27977 0.32127 0.36331 0.36528 0.38197 Eigenvalues --- 0.43747 0.71694 Angle between quadratic step and forces= 73.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015886 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R2 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R3 2.83617 0.00001 0.00000 0.00000 0.00000 2.83618 R4 2.90480 0.00000 0.00000 0.00001 0.00001 2.90481 R5 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R6 2.52651 -0.00001 0.00000 -0.00002 -0.00002 2.52649 R7 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R8 2.83620 0.00000 0.00000 -0.00002 -0.00002 2.83618 R9 2.09851 0.00000 0.00000 0.00001 0.00001 2.09851 R10 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R11 2.90479 0.00001 0.00000 0.00001 0.00001 2.90481 R12 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R13 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R14 2.89998 0.00001 0.00000 0.00002 0.00002 2.90000 R15 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 R16 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A1 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A2 1.89551 0.00000 0.00000 0.00002 0.00002 1.89553 A3 1.91686 0.00000 0.00000 -0.00001 -0.00001 1.91684 A4 1.92057 0.00000 0.00000 -0.00004 -0.00004 1.92053 A5 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A6 1.96370 0.00000 0.00000 0.00004 0.00004 1.96373 A7 2.00585 0.00000 0.00000 -0.00002 -0.00002 2.00583 A8 2.15381 0.00001 0.00000 0.00004 0.00004 2.15385 A9 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A10 2.12339 0.00000 0.00000 0.00001 0.00001 2.12340 A11 2.15386 0.00000 0.00000 -0.00001 -0.00001 2.15385 A12 2.00582 0.00000 0.00000 0.00000 0.00000 2.00583 A13 1.89555 0.00000 0.00000 -0.00002 -0.00002 1.89553 A14 1.92056 0.00000 0.00000 -0.00003 -0.00003 1.92053 A15 1.96365 0.00000 0.00000 0.00008 0.00008 1.96373 A16 1.84901 0.00000 0.00000 0.00000 0.00000 1.84901 A17 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A18 1.91464 0.00000 0.00000 -0.00004 -0.00004 1.91460 A19 1.91189 0.00000 0.00000 -0.00005 -0.00005 1.91183 A20 1.92149 0.00000 0.00000 -0.00001 -0.00001 1.92148 A21 1.93510 0.00000 0.00000 0.00011 0.00011 1.93521 A22 1.85600 0.00000 0.00000 0.00000 0.00000 1.85599 A23 1.91305 0.00000 0.00000 -0.00003 -0.00003 1.91302 A24 1.92467 0.00000 0.00000 -0.00002 -0.00002 1.92465 A25 1.93515 0.00000 0.00000 0.00006 0.00006 1.93521 A26 1.91187 0.00000 0.00000 -0.00004 -0.00004 1.91183 A27 1.92147 0.00000 0.00000 0.00001 0.00001 1.92148 A28 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A29 1.92469 0.00000 0.00000 -0.00004 -0.00004 1.92465 A30 1.85600 0.00000 0.00000 -0.00001 -0.00001 1.85599 D1 1.27770 0.00000 0.00000 -0.00001 -0.00001 1.27768 D2 -1.84782 0.00000 0.00000 -0.00006 -0.00006 -1.84788 D3 -0.73899 0.00000 0.00000 0.00001 0.00001 -0.73898 D4 2.41868 0.00000 0.00000 -0.00004 -0.00004 2.41865 D5 -2.87971 0.00000 0.00000 0.00001 0.00001 -2.87970 D6 0.27796 0.00000 0.00000 -0.00004 -0.00004 0.27793 D7 1.34176 0.00000 0.00000 0.00022 0.00022 1.34198 D8 -2.82790 0.00000 0.00000 0.00024 0.00024 -2.82766 D9 -0.79287 0.00000 0.00000 0.00021 0.00021 -0.79266 D10 -2.91593 0.00000 0.00000 0.00020 0.00020 -2.91573 D11 -0.80241 0.00000 0.00000 0.00022 0.00022 -0.80218 D12 1.23262 0.00000 0.00000 0.00020 0.00020 1.23282 D13 -0.77185 0.00000 0.00000 0.00017 0.00017 -0.77168 D14 1.34167 0.00000 0.00000 0.00020 0.00020 1.34187 D15 -2.90649 0.00000 0.00000 0.00017 0.00017 -2.90631 D16 3.13292 0.00000 0.00000 0.00005 0.00005 3.13297 D17 -0.02577 0.00000 0.00000 0.00007 0.00007 -0.02570 D18 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D19 3.13295 0.00000 0.00000 0.00002 0.00002 3.13297 D20 -1.84762 0.00000 0.00000 -0.00025 -0.00025 -1.84788 D21 2.41887 0.00000 0.00000 -0.00023 -0.00023 2.41865 D22 0.27814 0.00000 0.00000 -0.00021 -0.00021 0.27793 D23 1.27792 0.00000 0.00000 -0.00024 -0.00024 1.27768 D24 -0.73877 0.00000 0.00000 -0.00021 -0.00021 -0.73898 D25 -2.87950 0.00000 0.00000 -0.00020 -0.00020 -2.87970 D26 1.34155 0.00000 0.00000 0.00032 0.00032 1.34187 D27 -2.90659 0.00000 0.00000 0.00028 0.00028 -2.90632 D28 -0.77200 0.00000 0.00000 0.00032 0.00032 -0.77168 D29 -2.82800 0.00000 0.00000 0.00035 0.00035 -2.82766 D30 -0.79296 0.00000 0.00000 0.00031 0.00031 -0.79266 D31 1.34163 0.00000 0.00000 0.00035 0.00035 1.34198 D32 -0.80251 0.00000 0.00000 0.00033 0.00033 -0.80218 D33 1.23253 0.00000 0.00000 0.00029 0.00029 1.23282 D34 -2.91606 0.00000 0.00000 0.00033 0.00033 -2.91573 D35 1.03559 -0.00001 0.00000 -0.00033 -0.00033 1.03526 D36 -1.07726 0.00000 0.00000 -0.00033 -0.00033 -1.07759 D37 -3.11483 0.00000 0.00000 -0.00030 -0.00030 -3.11513 D38 -1.07727 0.00000 0.00000 -0.00032 -0.00032 -1.07759 D39 3.09307 0.00000 0.00000 -0.00032 -0.00032 3.09275 D40 1.05549 0.00000 0.00000 -0.00029 -0.00029 1.05520 D41 -3.11485 0.00000 0.00000 -0.00028 -0.00028 -3.11513 D42 1.05549 0.00000 0.00000 -0.00028 -0.00028 1.05520 D43 -0.98209 0.00000 0.00000 -0.00026 -0.00026 -0.98234 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-5.409266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5009 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1079 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.107 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9408 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6047 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.8277 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0406 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.6984 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5116 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9266 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.404 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6627 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6614 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4068 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9252 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6072 -DE/DX = 0.0 ! ! A14 A(6,8,10) 110.0398 -DE/DX = 0.0 ! ! A15 A(6,8,11) 112.509 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9402 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.8268 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.7008 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.543 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.0931 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8732 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3409 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6095 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2752 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8757 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5421 -DE/DX = 0.0 ! ! A27 A(1,14,16) 110.092 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6075 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2763 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3411 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2066 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.8722 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3408 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5804 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -164.995 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 15.9262 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 76.8774 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -162.0266 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -45.4282 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -167.0704 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -45.9745 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 70.624 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -44.224 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 76.872 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -166.5295 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5032 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4765 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4847 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.505 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -105.861 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 138.5913 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 15.9363 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 73.2194 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -42.3282 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -164.9832 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 76.8651 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -166.5355 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -44.2323 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -162.0327 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -45.4334 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 76.8698 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -45.9804 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 70.619 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -167.0778 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 59.3351 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -61.7222 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -178.4667 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -61.7231 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.2196 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4752 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -178.4678 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4749 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -56.2696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C6H10|AC4515|07-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.4917878909,0.0027924272,0.1614181017|H,1.8407 207294,-0.1936438319,1.1971941479|H,2.4074888173,0.123736741,-0.450343 1687|C,0.6983050025,1.2767165801,0.1569694918|H,1.2884618467,2.1851506 843,0.2633143779|C,-0.6339361986,1.3137039585,0.0508589779|H,-1.181833 5769,2.254233335,0.0587125076|C,-1.4846041637,0.0874527884,-0.10797446 44|H,-1.8390633317,0.0358181949,-1.1590987183|H,-2.3956545625,0.173929 3448,0.5164430587|C,-0.7303079348,-1.2026631187,0.2518473666|H,-0.6629 384452,-1.2974529584,1.3527691947|H,-1.2950450005,-2.0837425364,-0.102 0033001|C,0.6805125977,-1.1976763438,-0.3519473628|H,0.6119505275,-1.1 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MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 17:01:31 2018.