Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4380. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 1\Ex1TS2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------ Ex1TS2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4362 -1.42471 0.51446 C -0.41143 1.42914 0.51655 C -1.2471 0.72982 -0.29251 C -1.25893 -0.70981 -0.29408 H -0.33213 -2.49743 0.41937 H -0.29072 2.50042 0.42482 H -1.81477 1.22938 -1.07776 H -1.83379 -1.19815 -1.08117 H -0.04204 -1.03668 1.44774 H -0.02294 1.03235 1.44872 C 1.49409 -0.68908 -0.25149 H 1.27218 -1.26235 -1.14305 H 1.94798 -1.26573 0.54424 C 1.50305 0.66757 -0.25468 H 1.96678 1.24187 0.53711 H 1.28856 1.23869 -1.14956 Add virtual bond connecting atoms C11 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H9 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H10 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3571 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0849 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2031 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3572 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.082 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.085 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4397 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0901 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3169 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.1975 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.3159 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0829 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0825 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3567 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.083 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.887 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 122.9827 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 98.5188 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 113.2837 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 102.4874 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.8935 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 122.9682 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 98.5385 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 113.2641 calculate D2E/DX2 analytically ! ! A10 A(6,2,14) 102.471 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 121.3963 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 120.9243 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 116.9477 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 121.4091 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 120.9212 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 116.9398 calculate D2E/DX2 analytically ! ! A17 A(1,9,13) 86.4476 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 85.982 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.212 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.9068 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 112.8624 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.9822 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1491 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.9221 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1187 calculate D2E/DX2 analytically ! ! A26 A(2,14,11) 109.8521 calculate D2E/DX2 analytically ! ! A27 A(2,14,15) 86.1428 calculate D2E/DX2 analytically ! ! A28 A(2,14,16) 86.2601 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 98.7099 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 70.1665 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 113.2154 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1153 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.8673 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1695 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -170.8517 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.9396 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 25.6663 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -164.4217 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,3) -60.3226 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,8) 109.5894 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,13) -117.9716 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,13) 77.2654 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,12) -70.7355 calculate D2E/DX2 analytically ! ! D10 D(4,1,11,13) 174.703 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,14) 51.8337 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,12) 54.7328 calculate D2E/DX2 analytically ! ! D13 D(5,1,11,13) -59.8287 calculate D2E/DX2 analytically ! ! D14 D(5,1,11,14) 177.302 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 170.9416 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) 1.0413 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,4) -25.6995 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,7) 164.4002 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,4) 60.4162 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,7) -109.4841 calculate D2E/DX2 analytically ! ! D21 D(3,2,14,11) -52.3367 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) -175.1671 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) 70.2726 calculate D2E/DX2 analytically ! ! D24 D(6,2,14,11) -177.8139 calculate D2E/DX2 analytically ! ! D25 D(6,2,14,15) 59.3556 calculate D2E/DX2 analytically ! ! D26 D(6,2,14,16) -55.2046 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,1) 0.0817 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) -170.2144 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 170.3662 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 0.0701 calculate D2E/DX2 analytically ! ! D31 D(1,9,11,13) -122.7935 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,2) 0.287 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,10) 26.4659 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 98.4609 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -97.9225 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,2) -25.9798 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,10) 0.1991 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 72.1941 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -124.1893 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,2) 98.2075 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,10) 124.3865 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.6186 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0019 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,2) -98.0137 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,10) -71.8347 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.1602 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 163.7769 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436196 -1.424705 0.514463 2 6 0 -0.411433 1.429140 0.516550 3 6 0 -1.247104 0.729819 -0.292514 4 6 0 -1.258925 -0.709805 -0.294077 5 1 0 -0.332129 -2.497432 0.419372 6 1 0 -0.290721 2.500422 0.424823 7 1 0 -1.814766 1.229377 -1.077762 8 1 0 -1.833788 -1.198151 -1.081166 9 1 0 -0.042036 -1.036679 1.447740 10 1 0 -0.022940 1.032352 1.448722 11 6 0 1.494091 -0.689077 -0.251488 12 1 0 1.272177 -1.262348 -1.143053 13 1 0 1.947981 -1.265734 0.544235 14 6 0 1.503045 0.667568 -0.254678 15 1 0 1.966782 1.241865 0.537109 16 1 0 1.288564 1.238692 -1.149557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853953 0.000000 3 C 2.439417 1.357196 0.000000 4 C 1.357093 2.439353 1.439673 0.000000 5 H 1.081950 3.928575 3.429156 2.136252 0.000000 6 H 3.928845 1.081957 2.136417 3.429256 4.998029 7 H 3.388183 2.133326 1.090143 2.164151 4.281206 8 H 2.133219 3.387986 2.164079 1.090164 2.488920 9 H 1.084865 2.661547 2.757025 2.149789 1.809833 10 H 2.660968 1.085040 2.149885 2.756831 3.689788 11 C 2.203143 2.950889 3.086924 2.753423 2.656178 12 H 2.385845 3.582308 3.322487 2.726269 2.557421 13 H 2.389656 3.581892 3.858879 3.360963 2.594527 14 C 2.954630 2.200002 2.751114 3.086614 3.720139 15 H 3.589626 2.385666 3.358501 3.860709 4.391036 16 H 3.582938 2.387922 2.724534 3.319365 4.364265 6 7 8 9 10 6 H 0.000000 7 H 2.489183 0.000000 8 H 4.281180 2.427605 0.000000 9 H 3.690432 3.828282 3.103516 0.000000 10 H 1.809780 3.103640 3.828139 2.069119 0.000000 11 C 3.716968 3.913020 3.467319 2.316871 2.855769 12 H 4.365698 3.967641 3.107245 2.913810 3.695981 13 H 4.382919 4.797366 4.116828 2.197488 3.159719 14 C 2.653050 3.464241 3.911323 2.861811 2.315873 15 H 2.587063 4.111942 4.797585 3.171177 2.198619 16 H 2.562182 3.104174 3.961308 3.700508 2.917820 11 12 13 14 15 11 C 0.000000 12 H 1.082947 0.000000 13 H 1.082462 1.817598 0.000000 14 C 1.356678 2.137074 2.138665 0.000000 15 H 2.138658 3.094593 2.507680 1.082495 0.000000 16 H 2.136601 2.501102 3.094497 1.083048 1.817920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436192 -1.424706 0.514463 2 6 0 -0.411437 1.429139 0.516550 3 6 0 -1.247106 0.729815 -0.292514 4 6 0 -1.258923 -0.709809 -0.294077 5 1 0 -0.332121 -2.497433 0.419372 6 1 0 -0.290728 2.500421 0.424823 7 1 0 -1.814769 1.229372 -1.077762 8 1 0 -1.833784 -1.198156 -1.081166 9 1 0 -0.042033 -1.036679 1.447740 10 1 0 -0.022943 1.032352 1.448722 11 6 0 1.494093 -0.689073 -0.251488 12 1 0 1.272181 -1.262344 -1.143053 13 1 0 1.947985 -1.265728 0.544235 14 6 0 1.503043 0.667572 -0.254678 15 1 0 1.966779 1.241871 0.537109 16 1 0 1.288561 1.238696 -1.149557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3396601 3.7736020 2.4038270 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.824282738074 -2.692304857318 0.972194216584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.777503301548 2.700680755910 0.976138075023 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.356688744352 1.379150945200 -0.552771308954 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.379019200568 -1.341344214778 -0.555724950900 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.627618650135 -4.719464524620 0.792498268882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.549396631039 4.725111017487 0.802799166032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.429417235192 2.323175599605 -2.036674975350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.465350121971 -2.264187605944 -2.043107603106 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 H9 Shell 9 S 6 bf 21 - 21 -0.079430440833 -1.959039795518 2.735832152705 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 -0.043355723046 1.950862260985 2.737687863767 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.823426963728 -1.302158679849 -0.475243404626 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 2.404073462915 -2.385485102393 -2.160057084292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.681157961225 -2.391879961321 1.028455143012 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.840340036028 1.261528879423 -0.481271630990 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.716672773774 2.346795504187 1.014988954589 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 2.435026513010 2.340795636001 -2.172347863061 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 143.6486362354 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) = 0.108563848275 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0052 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=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.44D-04 Max=4.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.65D-05 Max=6.34D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.28D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.41D-06 Max=2.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.81D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=8.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.55D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=9.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05881 -0.95770 -0.93328 -0.80524 -0.75248 Alpha occ. eigenvalues -- -0.66025 -0.62069 -0.58878 -0.53657 -0.51505 Alpha occ. eigenvalues -- -0.50744 -0.46088 -0.45549 -0.43929 -0.42894 Alpha occ. eigenvalues -- -0.33510 -0.33325 Alpha virt. eigenvalues -- 0.01647 0.03787 0.09267 0.17692 0.19506 Alpha virt. eigenvalues -- 0.20993 0.21523 0.21692 0.21982 0.22187 Alpha virt. eigenvalues -- 0.22882 0.23612 0.23711 0.23878 0.24632 Alpha virt. eigenvalues -- 0.24635 0.24903 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05881 -0.95770 -0.93328 -0.80524 -0.75248 1 1 C 1S 0.35175 -0.10897 -0.47045 0.36162 -0.03036 2 1PX -0.03953 0.10859 0.05834 0.06952 0.15441 3 1PY 0.10027 -0.04334 0.00228 -0.08708 -0.02687 4 1PZ -0.06133 0.04172 0.06585 0.12238 0.06118 5 2 C 1S 0.35226 -0.10508 0.47093 0.36167 0.03022 6 1PX -0.04117 0.10923 -0.05922 0.07093 -0.15507 7 1PY -0.09948 0.04139 0.00323 0.08575 -0.02469 8 1PZ -0.06152 0.04114 -0.06605 0.12262 -0.06057 9 3 C 1S 0.41823 -0.29358 0.30126 -0.27903 0.17454 10 1PX 0.08791 0.01126 0.08503 0.14971 -0.01831 11 1PY -0.05917 0.05828 0.20650 0.20285 0.11110 12 1PZ 0.06345 -0.01641 0.07047 0.18342 0.00680 13 4 C 1S 0.41805 -0.29585 -0.29931 -0.27902 -0.17438 14 1PX 0.08868 0.00961 -0.08166 0.14624 0.02005 15 1PY 0.05770 -0.05684 0.20848 -0.20570 0.11115 16 1PZ 0.06359 -0.01709 -0.07015 0.18308 -0.00626 17 5 H 1S 0.12119 -0.02483 -0.22136 0.21507 0.01318 18 6 H 1S 0.12142 -0.02304 0.22146 0.21518 -0.01355 19 7 H 1S 0.13876 -0.11884 0.13698 -0.19366 0.11224 20 8 H 1S 0.13871 -0.11984 -0.13613 -0.19366 -0.11233 21 9 H 1S 0.16346 -0.01079 -0.17168 0.23431 0.04891 22 10 H 1S 0.16371 -0.00927 0.17149 0.23428 -0.04844 23 11 C 1S 0.27610 0.51221 -0.10571 -0.11731 0.40895 24 1PX -0.04353 0.03685 0.02907 -0.04680 0.02230 25 1PY 0.06573 0.15251 0.07535 -0.07811 -0.28827 26 1PZ 0.01217 -0.00276 -0.00905 0.05727 0.00209 27 12 H 1S 0.11920 0.19343 -0.07650 -0.05103 0.27548 28 13 H 1S 0.11404 0.20672 -0.07323 -0.00937 0.29304 29 14 C 1S 0.27638 0.51301 0.10140 -0.11733 -0.40876 30 1PX -0.04447 0.03475 -0.02848 -0.04572 -0.02647 31 1PY -0.06492 -0.15245 0.07709 0.07897 -0.28785 32 1PZ 0.01259 -0.00203 0.00923 0.05727 -0.00069 33 15 H 1S 0.11420 0.20731 0.07168 -0.00926 -0.29301 34 16 H 1S 0.11930 0.19402 0.07454 -0.05139 -0.27518 6 7 8 9 10 O O O O O Eigenvalues -- -0.66025 -0.62069 -0.58878 -0.53657 -0.51505 1 1 C 1S -0.24318 0.06110 -0.00751 -0.00422 0.03392 2 1PX -0.15633 -0.02904 0.08204 0.25586 0.01401 3 1PY 0.12292 -0.35077 -0.10254 -0.05055 -0.06536 4 1PZ -0.25176 -0.15480 0.14882 0.28938 0.16234 5 2 C 1S 0.24285 0.06185 -0.00874 -0.00385 0.03463 6 1PX 0.15861 -0.02342 0.08410 0.25683 0.01398 7 1PY 0.11907 0.35189 0.10089 0.04631 0.05644 8 1PZ 0.25251 -0.15316 0.14782 0.28921 0.16450 9 3 C 1S -0.27842 -0.00427 0.02461 -0.01686 -0.01438 10 1PX 0.06895 -0.12223 -0.19549 -0.16330 -0.14037 11 1PY -0.15837 0.30558 -0.03644 -0.28108 0.01114 12 1PZ 0.12066 -0.22928 -0.14359 -0.18579 -0.05787 13 4 C 1S 0.27860 -0.00373 0.02379 -0.01642 -0.01554 14 1PX -0.07158 -0.12726 -0.19420 -0.15867 -0.14263 15 1PY -0.15613 -0.30330 0.04042 0.28396 -0.00878 16 1PZ -0.12089 -0.23048 -0.14263 -0.18558 -0.06136 17 5 H 1S -0.19295 0.26324 0.06252 0.04079 0.05023 18 6 H 1S 0.19240 0.26374 0.06215 0.04144 0.04439 19 7 H 1S -0.25548 0.23874 0.14073 0.06022 0.08266 20 8 H 1S 0.25529 0.23937 0.13949 0.06074 0.08461 21 9 H 1S -0.24321 -0.15253 0.10101 0.23173 0.10713 22 10 H 1S 0.24363 -0.15192 0.09989 0.23164 0.11041 23 11 C 1S 0.14521 0.01575 -0.00432 -0.02423 0.01176 24 1PX 0.02326 0.00309 0.18934 -0.12568 -0.08563 25 1PY -0.09903 -0.07528 -0.04426 -0.21028 0.56100 26 1PZ -0.04093 -0.13494 0.43539 -0.20984 -0.04674 27 12 H 1S 0.12231 0.11331 -0.24452 0.20129 -0.17485 28 13 H 1S 0.07856 -0.02786 0.28153 -0.06053 -0.26140 29 14 C 1S -0.14543 0.01486 -0.00401 -0.02402 0.01198 30 1PX -0.02418 0.00396 0.19044 -0.12276 -0.09339 31 1PY -0.09885 0.07403 0.04404 0.21099 -0.55999 32 1PZ 0.04374 -0.13480 0.43508 -0.21052 -0.04351 33 15 H 1S -0.07759 -0.02802 0.28178 -0.06019 -0.26118 34 16 H 1S -0.12384 0.11235 -0.24447 0.20122 -0.17490 11 12 13 14 15 O O O O O Eigenvalues -- -0.50744 -0.46088 -0.45549 -0.43929 -0.42894 1 1 C 1S 0.05138 0.04316 0.00078 -0.00681 0.00165 2 1PX -0.07724 -0.12654 0.30386 0.04818 -0.11073 3 1PY 0.48565 -0.05822 -0.02181 0.32356 -0.07266 4 1PZ 0.08642 -0.30966 -0.24108 0.05694 -0.20264 5 2 C 1S -0.05083 -0.04326 0.00018 -0.00699 -0.00155 6 1PX 0.08383 0.12411 0.30575 0.04553 0.10909 7 1PY 0.48543 -0.05999 0.01852 -0.32570 -0.07059 8 1PZ -0.08218 0.31043 -0.24028 0.05966 0.20175 9 3 C 1S -0.05630 0.07519 -0.02240 -0.05006 0.02075 10 1PX -0.15971 -0.24443 0.32135 0.00951 -0.11364 11 1PY 0.01289 0.02085 -0.12922 0.41682 -0.01055 12 1PZ -0.22388 -0.21186 -0.28277 -0.17018 -0.12595 13 4 C 1S 0.05616 -0.07468 -0.02271 -0.05059 -0.02029 14 1PX 0.15635 0.24238 0.32579 0.00514 0.11302 15 1PY 0.00891 0.01787 0.12465 -0.41664 -0.00774 16 1PZ 0.22450 0.21511 -0.27943 -0.16819 0.12798 17 5 H 1S -0.34073 0.08274 0.05790 -0.27139 0.06557 18 6 H 1S 0.34126 -0.08200 0.05823 -0.27258 -0.06195 19 7 H 1S 0.15274 0.27831 -0.03404 0.23063 0.13993 20 8 H 1S -0.15145 -0.27938 -0.03667 0.22753 -0.14262 21 9 H 1S 0.16715 -0.22991 -0.07378 0.17151 -0.16908 22 10 H 1S -0.16550 0.22944 -0.07314 0.17467 0.16710 23 11 C 1S 0.01528 0.00453 -0.01994 -0.00604 0.00383 24 1PX -0.00469 -0.09337 -0.30287 -0.14652 0.16945 25 1PY 0.00320 -0.00538 0.05896 -0.06448 -0.00368 26 1PZ 0.03334 -0.24463 0.18469 0.03450 0.39487 27 12 H 1S -0.02178 0.18404 -0.08698 0.02504 -0.29147 28 13 H 1S 0.02134 -0.18030 -0.02498 -0.00048 0.30111 29 14 C 1S -0.01486 -0.00447 -0.02005 -0.00589 -0.00382 30 1PX 0.00382 0.09672 -0.30336 -0.14716 -0.16925 31 1PY -0.00637 -0.00475 -0.05415 0.06658 -0.00293 32 1PZ -0.03528 0.24268 0.18722 0.03099 -0.39470 33 15 H 1S -0.02587 0.18051 -0.02408 -0.00316 -0.30072 34 16 H 1S 0.01937 -0.18311 -0.08871 0.02758 0.29177 16 17 18 19 20 O O V V V Eigenvalues -- -0.33510 -0.33325 0.01647 0.03787 0.09267 1 1 C 1S 0.05414 -0.03882 0.05549 -0.01326 0.03484 2 1PX 0.13967 -0.45447 0.47314 0.08175 0.34339 3 1PY 0.07250 -0.12815 0.11626 0.00743 0.07947 4 1PZ -0.02183 0.28263 -0.29960 -0.06080 -0.19250 5 2 C 1S 0.04652 0.04824 0.05572 0.01384 -0.03504 6 1PX 0.05555 0.46868 0.47110 -0.07615 -0.34296 7 1PY -0.04927 -0.14558 -0.12300 0.00716 0.08454 8 1PZ 0.02905 -0.28247 -0.30091 0.05713 0.19367 9 3 C 1S -0.00570 -0.00087 0.00571 -0.01566 -0.05109 10 1PX 0.27338 0.29078 -0.28642 0.30446 0.33017 11 1PY -0.00620 -0.03705 0.04964 -0.00437 -0.00228 12 1PZ -0.22254 -0.29107 0.24151 -0.24143 -0.29636 13 4 C 1S -0.00578 -0.00014 0.00570 0.01575 0.05094 14 1PX 0.32117 -0.23876 -0.28477 -0.30769 -0.33042 15 1PY 0.00802 -0.03162 -0.04537 -0.00039 0.00261 16 1PZ -0.27023 0.24700 0.23895 0.24359 0.29558 17 5 H 1S -0.02103 0.03045 -0.00587 0.00003 0.01825 18 6 H 1S -0.01502 -0.03365 -0.00608 0.00021 -0.01825 19 7 H 1S 0.01055 0.04317 0.02490 0.00788 0.00430 20 8 H 1S 0.01795 -0.04097 0.02515 -0.00774 -0.00454 21 9 H 1S 0.08910 -0.00683 -0.01322 -0.05785 -0.01314 22 10 H 1S 0.08675 0.02247 -0.01387 0.05790 0.01308 23 11 C 1S -0.06559 0.03332 -0.02815 0.04698 -0.04183 24 1PX 0.50883 0.19107 0.14321 -0.53150 0.33849 25 1PY 0.08185 -0.02563 0.02650 -0.04512 0.03368 26 1PZ -0.19151 -0.10337 -0.06060 0.21046 -0.13924 27 12 H 1S -0.03450 0.06249 -0.03254 -0.02631 -0.00174 28 13 H 1S -0.01937 0.03030 -0.03826 -0.03486 -0.00347 29 14 C 1S -0.05903 -0.04457 -0.02758 -0.04778 0.04225 30 1PX 0.53258 -0.09740 0.13590 0.53203 -0.33841 31 1PY -0.08434 -0.03800 -0.02813 -0.05396 0.03910 32 1PZ -0.20750 0.06690 -0.05839 -0.21138 0.14008 33 15 H 1S -0.01420 -0.03390 -0.03920 0.03493 0.00342 34 16 H 1S -0.02212 -0.06729 -0.03264 0.02589 0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.17692 0.19506 0.20993 0.21523 0.21692 1 1 C 1S 0.01417 -0.10220 -0.02866 -0.04838 0.13750 2 1PX -0.08834 0.20115 0.01233 -0.01300 -0.11699 3 1PY 0.19063 -0.03581 -0.05273 -0.00216 0.42830 4 1PZ 0.00275 0.30632 -0.01274 -0.03923 0.01379 5 2 C 1S -0.01430 -0.10246 -0.02878 0.04898 0.13797 6 1PX 0.09143 0.20233 0.01360 0.01276 -0.12394 7 1PY 0.18952 0.03158 0.05241 -0.00342 -0.42725 8 1PZ -0.00220 0.30675 -0.01160 0.03965 0.01302 9 3 C 1S -0.20774 0.02226 0.03531 -0.02494 -0.24541 10 1PX 0.02634 0.27190 0.01087 0.02575 -0.10972 11 1PY 0.58147 0.02868 0.02406 -0.01482 -0.14532 12 1PZ 0.02689 0.29570 0.01199 0.01458 -0.11110 13 4 C 1S 0.20788 0.02192 0.03513 0.02408 -0.24411 14 1PX -0.01650 0.27046 0.00982 -0.02589 -0.10692 15 1PY 0.58183 -0.03376 -0.02380 -0.01376 0.14816 16 1PZ -0.02549 0.29596 0.01160 -0.01465 -0.11102 17 5 H 1S 0.24186 0.06713 -0.03227 0.02905 0.31728 18 6 H 1S -0.24202 0.06748 -0.03225 -0.02854 0.31761 19 7 H 1S -0.08359 0.35067 -0.02095 0.05256 0.11306 20 8 H 1S 0.08366 0.35067 -0.02121 -0.05163 0.11241 21 9 H 1S -0.08530 -0.25145 0.04114 0.07025 -0.23146 22 10 H 1S 0.08541 -0.25194 0.04032 -0.07119 -0.23232 23 11 C 1S 0.00521 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0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04512 17 5 H 1S 0.00000 0.86195 18 6 H 1S 0.00000 0.00000 0.86199 19 7 H 1S 0.00000 0.00000 0.00000 0.86294 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86296 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 0.84727 22 10 H 1S 0.00000 0.84727 23 11 C 1S 0.00000 0.00000 1.11792 24 1PX 0.00000 0.00000 0.00000 1.02477 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02774 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 1.11745 27 12 H 1S 0.00000 0.85448 28 13 H 1S 0.00000 0.00000 0.86160 29 14 C 1S 0.00000 0.00000 0.00000 1.11792 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02454 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 1.02755 32 1PZ 0.00000 1.11717 33 15 H 1S 0.00000 0.00000 0.86153 34 16 H 1S 0.00000 0.00000 0.00000 0.85457 Gross orbital populations: 1 1 1 C 1S 1.12341 2 1PX 0.99611 3 1PY 1.09422 4 1PZ 1.06855 5 2 C 1S 1.12343 6 1PX 0.99557 7 1PY 1.09471 8 1PZ 1.06814 9 3 C 1S 1.10222 10 1PX 1.00586 11 1PY 0.98903 12 1PZ 1.04519 13 4 C 1S 1.10220 14 1PX 1.00651 15 1PY 0.98811 16 1PZ 1.04512 17 5 H 1S 0.86195 18 6 H 1S 0.86199 19 7 H 1S 0.86294 20 8 H 1S 0.86296 21 9 H 1S 0.84727 22 10 H 1S 0.84727 23 11 C 1S 1.11792 24 1PX 1.02477 25 1PY 1.02774 26 1PZ 1.11745 27 12 H 1S 0.85448 28 13 H 1S 0.86160 29 14 C 1S 1.11792 30 1PX 1.02454 31 1PY 1.02755 32 1PZ 1.11717 33 15 H 1S 0.86153 34 16 H 1S 0.85457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282293 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281850 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141927 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861952 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861993 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862939 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862963 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847270 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847270 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287880 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854478 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.861604 0.000000 0.000000 0.000000 14 C 0.000000 4.287189 0.000000 0.000000 15 H 0.000000 0.000000 0.861528 0.000000 16 H 0.000000 0.000000 0.000000 0.854569 Mulliken charges: 1 1 C -0.282293 2 C -0.281850 3 C -0.142296 4 C -0.141927 5 H 0.138048 6 H 0.138007 7 H 0.137061 8 H 0.137037 9 H 0.152730 10 H 0.152730 11 C -0.287880 12 H 0.145522 13 H 0.138396 14 C -0.287189 15 H 0.138472 16 H 0.145431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008485 2 C 0.008886 3 C -0.005234 4 C -0.004889 11 C -0.003962 14 C -0.003286 APT charges: 1 1 C -0.282293 2 C -0.281850 3 C -0.142296 4 C -0.141927 5 H 0.138048 6 H 0.138007 7 H 0.137061 8 H 0.137037 9 H 0.152730 10 H 0.152730 11 C -0.287880 12 H 0.145522 13 H 0.138396 14 C -0.287189 15 H 0.138472 16 H 0.145431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008485 2 C 0.008886 3 C -0.005234 4 C -0.004889 11 C -0.003962 14 C -0.003286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3216 Y= -0.0003 Z= 0.1328 Tot= 0.3480 N-N= 1.436486362354D+02 E-N=-2.452768550903D+02 KE=-2.102480780771D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058809 -1.073892 2 O -0.957696 -0.974512 3 O -0.933284 -0.943651 4 O -0.805237 -0.816544 5 O -0.752477 -0.778561 6 O -0.660248 -0.681546 7 O -0.620693 -0.612342 8 O -0.588781 -0.586225 9 O -0.536567 -0.502155 10 O -0.515050 -0.490729 11 O -0.507441 -0.505161 12 O -0.460881 -0.479739 13 O -0.455490 -0.447607 14 O -0.439290 -0.447031 15 O -0.428944 -0.459597 16 O -0.335096 -0.355419 17 O -0.333255 -0.357692 18 V 0.016466 -0.262468 19 V 0.037871 -0.252328 20 V 0.092668 -0.219723 21 V 0.176922 -0.175582 22 V 0.195057 -0.200851 23 V 0.209928 -0.237623 24 V 0.215232 -0.160584 25 V 0.216925 -0.197479 26 V 0.219822 -0.165748 27 V 0.221872 -0.242196 28 V 0.228818 -0.244892 29 V 0.236117 -0.196158 30 V 0.237110 -0.235531 31 V 0.238780 -0.203418 32 V 0.246320 -0.201621 33 V 0.246355 -0.225934 34 V 0.249027 -0.209111 Total kinetic energy from orbitals=-2.102480780771D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.955 0.098 56.956 12.476 -0.127 25.953 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 -0.017678942 -0.006782066 0.006989345 2 6 -0.017668552 0.007050763 0.007139977 3 6 -0.000005747 -0.000029288 -0.000002673 4 6 -0.000001881 0.000040142 -0.000013927 5 1 -0.000016103 0.000007349 0.000034285 6 1 -0.000009237 -0.000002674 -0.000008902 7 1 0.000000793 0.000008961 0.000000993 8 1 -0.000004601 -0.000009257 0.000000691 9 1 0.000036840 0.000021397 0.000016225 10 1 -0.000010512 0.000001113 -0.000010337 11 6 0.017647700 0.006669345 -0.006993813 12 1 0.000027636 0.000041204 -0.000043741 13 1 0.000004801 0.000008284 0.000000397 14 6 0.017660092 -0.007041116 -0.007119907 15 1 0.000003805 0.000008629 0.000003115 16 1 0.000013909 0.000007214 0.000008271 ------------------------------------------------------------------- Cartesian Forces: Max 0.017678942 RMS 0.005840338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016569576 RMS 0.002522368 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01790 0.00169 0.00613 0.00856 0.01028 Eigenvalues --- 0.01183 0.01317 0.01501 0.01624 0.01874 Eigenvalues --- 0.02110 0.02322 0.02542 0.02655 0.03109 Eigenvalues --- 0.03412 0.04032 0.04274 0.04509 0.05448 Eigenvalues --- 0.05857 0.06010 0.06625 0.08076 0.09169 Eigenvalues --- 0.10756 0.10970 0.12150 0.21804 0.22668 Eigenvalues --- 0.25034 0.26080 0.26441 0.27076 0.27236 Eigenvalues --- 0.27332 0.27687 0.27912 0.40325 0.60302 Eigenvalues --- 0.61755 0.69426 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D3 D18 1 0.52765 0.49194 0.24631 -0.21720 0.19437 D47 D42 D4 A17 D7 1 0.18069 -0.17733 -0.16944 0.15760 0.13600 RFO step: Lambda0=1.355087862D-02 Lambda=-3.76014567D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.02578574 RMS(Int)= 0.00145944 Iteration 2 RMS(Cart)= 0.00113217 RMS(Int)= 0.00086317 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00086317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56453 0.00072 0.00000 0.02418 0.02425 2.58878 R2 2.04459 -0.00001 0.00000 0.00119 0.00119 2.04578 R3 2.05010 -0.00001 0.00000 0.00005 0.00065 2.05075 R4 4.16334 0.01483 0.00000 -0.15632 -0.15666 4.00668 R5 2.56473 0.00045 0.00000 0.02399 0.02414 2.58887 R6 2.04460 0.00000 0.00000 0.00128 0.00128 2.04588 R7 2.05043 -0.00079 0.00000 -0.00008 0.00040 2.05082 R8 4.15740 0.01657 0.00000 -0.15283 -0.15273 4.00468 R9 2.72059 0.00108 0.00000 -0.03278 -0.03257 2.68802 R10 2.06007 0.00000 0.00000 -0.00106 -0.00106 2.05901 R11 2.06011 0.00001 0.00000 -0.00103 -0.00103 2.05908 R12 4.37825 0.00366 0.00000 -0.01122 -0.01128 4.36697 R13 4.15265 0.00188 0.00000 0.07241 0.07229 4.22494 R14 4.37637 0.00345 0.00000 -0.00298 -0.00327 4.37310 R15 2.04647 0.00001 0.00000 0.00117 0.00117 2.04764 R16 2.04556 -0.00120 0.00000 0.00004 0.00015 2.04571 R17 2.56375 -0.00108 0.00000 0.02802 0.02781 2.59156 R18 2.04562 0.00001 0.00000 0.00075 0.00075 2.04637 R19 2.04666 -0.00001 0.00000 0.00100 0.00100 2.04767 A1 2.12733 -0.00022 0.00000 -0.01352 -0.01398 2.11335 A2 2.14645 0.00041 0.00000 -0.01051 -0.01356 2.13290 A3 1.71948 0.00314 0.00000 0.03314 0.03346 1.75294 A4 1.97717 0.00019 0.00000 0.00027 -0.00084 1.97634 A5 1.78874 -0.00001 0.00000 -0.01091 -0.01113 1.77761 A6 2.12744 -0.00004 0.00000 -0.01238 -0.01279 2.11466 A7 2.14620 0.00090 0.00000 -0.00942 -0.01149 2.13472 A8 1.71982 0.00325 0.00000 0.03153 0.03180 1.75162 A9 1.97683 -0.00023 0.00000 -0.00157 -0.00346 1.97338 A10 1.78846 -0.00036 0.00000 -0.01400 -0.01410 1.77436 A11 2.11876 -0.00004 0.00000 -0.01301 -0.01350 2.10527 A12 2.11053 0.00000 0.00000 -0.00776 -0.00764 2.10288 A13 2.04112 0.00012 0.00000 0.01719 0.01731 2.05843 A14 2.11899 0.00023 0.00000 -0.01285 -0.01342 2.10557 A15 2.11047 -0.00012 0.00000 -0.00782 -0.00765 2.10282 A16 2.04099 -0.00001 0.00000 0.01713 0.01729 2.05827 A17 1.50880 0.00492 0.00000 -0.06328 -0.06292 1.44588 A18 1.50067 0.00075 0.00000 0.06219 0.06315 1.56382 A19 1.50468 -0.00097 0.00000 0.04513 0.04527 1.54995 A20 1.91824 -0.00049 0.00000 0.00246 0.00231 1.92055 A21 1.96982 -0.00009 0.00000 0.06729 0.06722 2.03704 A22 1.72757 0.00039 0.00000 -0.00108 -0.00033 1.72723 A23 1.99228 -0.00026 0.00000 0.00083 -0.00288 1.98940 A24 2.12794 -0.00075 0.00000 -0.01735 -0.01946 2.10848 A25 2.13137 0.00119 0.00000 -0.01213 -0.01303 2.11834 A26 1.91728 -0.00143 0.00000 0.00081 0.00043 1.91771 A27 1.50348 0.00026 0.00000 0.04903 0.04959 1.55307 A28 1.50552 0.00100 0.00000 0.06389 0.06495 1.57047 A29 1.72281 -0.00009 0.00000 -0.00276 -0.00166 1.72115 A30 1.22464 0.00036 0.00000 0.04521 0.04509 1.26973 A31 1.97598 -0.00014 0.00000 0.06824 0.06803 2.04401 A32 2.13131 0.00075 0.00000 -0.01318 -0.01468 2.11663 A33 2.12698 -0.00066 0.00000 -0.01710 -0.01925 2.10773 A34 1.99263 -0.00002 0.00000 0.00031 -0.00328 1.98935 D1 -2.98192 -0.00095 0.00000 0.01741 0.01746 -2.96446 D2 -0.01640 -0.00033 0.00000 -0.00513 -0.00478 -0.02118 D3 0.44796 -0.00260 0.00000 0.12143 0.12103 0.56899 D4 -2.86970 -0.00199 0.00000 0.09889 0.09879 -2.77091 D5 -1.05283 0.00122 0.00000 0.02243 0.02192 -1.03090 D6 1.91270 0.00183 0.00000 -0.00011 -0.00032 1.91238 D7 -2.05899 0.00012 0.00000 -0.08020 -0.07986 -2.13885 D8 1.34854 -0.00134 0.00000 0.01766 0.01812 1.36665 D9 -1.23457 -0.00081 0.00000 -0.01149 -0.01067 -1.24524 D10 3.04914 -0.00057 0.00000 -0.00095 -0.00087 3.04827 D11 0.90467 -0.00140 0.00000 -0.00581 -0.00556 0.89911 D12 0.95527 0.00014 0.00000 -0.01726 -0.01700 0.93827 D13 -1.04421 0.00037 0.00000 -0.00672 -0.00720 -1.05140 D14 3.09450 -0.00045 0.00000 -0.01159 -0.01188 3.08262 D15 2.98349 0.00043 0.00000 -0.01879 -0.01865 2.96485 D16 0.01817 -0.00010 0.00000 0.00406 0.00387 0.02204 D17 -0.44854 0.00317 0.00000 -0.12058 -0.12019 -0.56874 D18 2.86932 0.00263 0.00000 -0.09772 -0.09768 2.77164 D19 1.05446 -0.00145 0.00000 -0.01927 -0.01874 1.03572 D20 -1.91086 -0.00199 0.00000 0.00358 0.00378 -1.90708 D21 -0.91345 0.00159 0.00000 0.00285 0.00276 -0.91069 D22 -3.05724 0.00090 0.00000 -0.00204 -0.00145 -3.05870 D23 1.22649 0.00105 0.00000 0.00932 0.00857 1.23506 D24 -3.10344 0.00052 0.00000 0.00906 0.00954 -3.09390 D25 1.03595 -0.00017 0.00000 0.00417 0.00532 1.04127 D26 -0.96350 -0.00002 0.00000 0.01553 0.01535 -0.94815 D27 0.00143 0.00006 0.00000 -0.00245 -0.00245 -0.00103 D28 -2.97080 -0.00052 0.00000 0.02150 0.02155 -2.94925 D29 2.97345 0.00056 0.00000 -0.02671 -0.02673 2.94672 D30 0.00122 -0.00001 0.00000 -0.00276 -0.00273 -0.00150 D31 -2.14315 -0.00016 0.00000 -0.01079 -0.01245 -2.15560 D32 0.00501 -0.00022 0.00000 0.00139 0.00134 0.00635 D33 0.46192 -0.00087 0.00000 0.00569 0.00515 0.46707 D34 1.71847 -0.00053 0.00000 0.05798 0.05752 1.77599 D35 -1.70907 -0.00021 0.00000 -0.07203 -0.07187 -1.78094 D36 -0.45343 0.00030 0.00000 -0.00412 -0.00356 -0.45699 D37 0.00348 -0.00035 0.00000 0.00017 0.00025 0.00373 D38 1.26002 -0.00001 0.00000 0.05247 0.05262 1.31265 D39 -2.16751 0.00031 0.00000 -0.07754 -0.07677 -2.24428 D40 1.71404 0.00006 0.00000 0.07370 0.07350 1.78754 D41 2.17095 -0.00060 0.00000 0.07800 0.07731 2.24826 D42 -2.85568 -0.00025 0.00000 0.13030 0.12968 -2.72601 D43 -0.00003 0.00007 0.00000 0.00029 0.00028 0.00025 D44 -1.71066 0.00081 0.00000 -0.05190 -0.05148 -1.76214 D45 -1.25375 0.00015 0.00000 -0.04760 -0.04767 -1.30142 D46 0.00280 0.00050 0.00000 0.00469 0.00470 0.00750 D47 2.85845 0.00082 0.00000 -0.12531 -0.12469 2.73375 Item Value Threshold Converged? Maximum Force 0.016570 0.000450 NO RMS Force 0.002522 0.000300 NO Maximum Displacement 0.077362 0.001800 NO RMS Displacement 0.025955 0.001200 NO Predicted change in Energy= 5.373603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404160 -1.407501 0.499813 2 6 0 -0.381476 1.410863 0.503595 3 6 0 -1.259239 0.721020 -0.290428 4 6 0 -1.271004 -0.701370 -0.291799 5 1 0 -0.291491 -2.478428 0.388468 6 1 0 -0.250053 2.480081 0.395927 7 1 0 -1.828885 1.237004 -1.062730 8 1 0 -1.850323 -1.206226 -1.064312 9 1 0 -0.073339 -1.040359 1.465962 10 1 0 -0.056556 1.037659 1.469469 11 6 0 1.453153 -0.695639 -0.234406 12 1 0 1.295663 -1.252260 -1.150638 13 1 0 1.951273 -1.260266 0.543394 14 6 0 1.462388 0.675717 -0.238474 15 1 0 1.974584 1.236735 0.533255 16 1 0 1.312069 1.228274 -1.158380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818457 0.000000 3 C 2.426159 1.369972 0.000000 4 C 1.369924 2.425992 1.422439 0.000000 5 H 1.082578 3.892034 3.410851 2.140127 0.000000 6 H 3.892022 1.082632 2.140989 3.411295 4.958687 7 H 3.385969 2.139765 1.089581 2.159365 4.274808 8 H 2.139717 3.386000 2.159295 1.089618 2.481738 9 H 1.085209 2.651336 2.755671 2.153843 1.810145 10 H 2.653275 1.085250 2.154981 2.757022 3.686004 11 C 2.120244 2.889266 3.060577 2.724767 2.571009 12 H 2.374340 3.555490 3.340857 2.762041 2.528121 13 H 2.360432 3.546580 3.863696 3.375349 2.556934 14 C 2.892899 2.119184 2.722500 3.061150 3.663028 15 H 3.556898 2.362673 3.376689 3.869213 4.354135 16 H 3.555609 2.379831 2.760846 3.338675 4.324787 6 7 8 9 10 6 H 0.000000 7 H 2.483069 0.000000 8 H 4.275748 2.443324 0.000000 9 H 3.683707 3.829178 3.096364 0.000000 10 H 1.808456 3.097244 3.830492 2.078088 0.000000 11 C 3.658337 3.897820 3.444183 2.310900 2.861247 12 H 4.325676 3.995868 3.147507 2.960687 3.733255 13 H 4.342554 4.806827 4.127926 2.235743 3.188957 14 C 2.567226 3.439028 3.898432 2.865044 2.314144 15 H 2.552211 4.124748 4.811465 3.201420 2.245364 16 H 2.534387 3.142422 3.992037 3.735401 2.969016 11 12 13 14 15 11 C 0.000000 12 H 1.083564 0.000000 13 H 1.082543 1.816490 0.000000 14 C 1.371394 2.139378 2.144378 0.000000 15 H 2.143657 3.080832 2.497130 1.082891 0.000000 16 H 2.138943 2.480600 3.081793 1.083578 1.816763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396686 -1.406710 0.503143 2 6 0 -0.368678 1.411607 0.506313 3 6 0 -1.256164 0.723325 -0.278200 4 6 0 -1.270610 -0.699041 -0.279258 5 1 0 -0.287222 -2.477858 0.390742 6 1 0 -0.236408 2.480564 0.397107 7 1 0 -1.833057 1.240290 -1.044442 8 1 0 -1.859093 -1.202896 -1.045473 9 1 0 -0.054878 -1.040081 1.465656 10 1 0 -0.034161 1.037901 1.468710 11 6 0 1.454010 -0.698417 -0.250964 12 1 0 1.285700 -1.254843 -1.165389 13 1 0 1.959349 -1.263890 0.521546 14 6 0 1.465773 0.672919 -0.255311 15 1 0 1.987234 1.233061 0.510830 16 1 0 1.306674 1.225655 -1.173631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4139144 3.8628224 2.4516032 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1335438133 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: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000015 -0.005453 0.000842 Ang= -0.63 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) = 0.113016038394 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002718743 -0.005092530 0.004705236 2 6 -0.002225715 0.005343954 0.004620986 3 6 -0.002025393 -0.006059309 -0.003099710 4 6 -0.001979528 0.006126619 -0.003246282 5 1 -0.000085353 -0.000172013 0.000208486 6 1 -0.000247902 0.000198041 0.000090947 7 1 -0.000379678 -0.000099650 0.000183513 8 1 -0.000340922 0.000111797 0.000150974 9 1 -0.000228459 0.000122546 0.000591498 10 1 -0.000262101 -0.000317706 0.000478820 11 6 0.005444405 -0.003477795 -0.002723902 12 1 -0.000419821 -0.000325210 -0.000111436 13 1 0.000273999 -0.000089413 0.000364741 14 6 0.005821008 0.003178420 -0.002546742 15 1 -0.000083570 0.000158073 0.000354448 16 1 -0.000542226 0.000394177 -0.000021577 ------------------------------------------------------------------- Cartesian Forces: Max 0.006126619 RMS 0.002561083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005534888 RMS 0.001193120 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03992 0.00169 0.00622 0.00856 0.01030 Eigenvalues --- 0.01204 0.01323 0.01505 0.01625 0.01874 Eigenvalues --- 0.02109 0.02315 0.02620 0.02681 0.03106 Eigenvalues --- 0.03411 0.04037 0.04284 0.04638 0.05443 Eigenvalues --- 0.05852 0.06096 0.06614 0.08055 0.09210 Eigenvalues --- 0.10751 0.10966 0.12145 0.21778 0.22649 Eigenvalues --- 0.25020 0.26079 0.26438 0.27073 0.27234 Eigenvalues --- 0.27327 0.27686 0.27911 0.40083 0.60293 Eigenvalues --- 0.61743 0.69023 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D3 D18 1 0.54227 0.50469 0.23594 -0.20464 0.19900 D4 D47 A17 D42 R12 1 -0.17100 0.16620 0.16502 -0.16246 0.12567 RFO step: Lambda0=5.616573093D-04 Lambda=-5.16905837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01038755 RMS(Int)= 0.00021644 Iteration 2 RMS(Cart)= 0.00015479 RMS(Int)= 0.00011824 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58878 0.00508 0.00000 0.01970 0.01971 2.60849 R2 2.04578 0.00014 0.00000 -0.00051 -0.00051 2.04527 R3 2.05075 0.00015 0.00000 0.00062 0.00084 2.05159 R4 4.00668 0.00397 0.00000 -0.04139 -0.04137 3.96531 R5 2.58887 0.00494 0.00000 0.01968 0.01969 2.60857 R6 2.04588 0.00016 0.00000 -0.00065 -0.00065 2.04523 R7 2.05082 -0.00002 0.00000 0.00091 0.00108 2.05190 R8 4.00468 0.00449 0.00000 -0.04000 -0.03999 3.96468 R9 2.68802 -0.00274 0.00000 -0.02601 -0.02598 2.66204 R10 2.05901 0.00002 0.00000 0.00022 0.00022 2.05922 R11 2.05908 0.00002 0.00000 0.00015 0.00015 2.05923 R12 4.36697 0.00139 0.00000 0.03921 0.03902 4.40599 R13 4.22494 0.00086 0.00000 0.08340 0.08348 4.30842 R14 4.37310 0.00151 0.00000 0.02986 0.02976 4.40285 R15 2.04764 0.00032 0.00000 -0.00010 -0.00010 2.04754 R16 2.04571 0.00016 0.00000 0.00078 0.00075 2.04646 R17 2.59156 0.00553 0.00000 0.02161 0.02158 2.61314 R18 2.04637 0.00029 0.00000 0.00038 0.00038 2.04674 R19 2.04767 0.00029 0.00000 -0.00007 -0.00007 2.04759 A1 2.11335 0.00020 0.00000 -0.00503 -0.00511 2.10824 A2 2.13290 0.00010 0.00000 -0.00833 -0.00858 2.12431 A3 1.75294 0.00037 0.00000 -0.00654 -0.00658 1.74636 A4 1.97634 -0.00009 0.00000 0.00098 0.00063 1.97697 A5 1.77761 0.00011 0.00000 0.00210 0.00207 1.77968 A6 2.11466 0.00020 0.00000 -0.00606 -0.00614 2.10851 A7 2.13472 0.00002 0.00000 -0.00997 -0.01021 2.12450 A8 1.75162 0.00035 0.00000 -0.00602 -0.00604 1.74558 A9 1.97338 0.00002 0.00000 0.00363 0.00325 1.97663 A10 1.77436 0.00019 0.00000 0.00727 0.00726 1.78162 A11 2.10527 0.00056 0.00000 -0.00004 -0.00006 2.10521 A12 2.10288 -0.00008 0.00000 -0.00686 -0.00688 2.09600 A13 2.05843 -0.00037 0.00000 0.00860 0.00859 2.06703 A14 2.10557 0.00056 0.00000 -0.00034 -0.00037 2.10520 A15 2.10282 -0.00008 0.00000 -0.00677 -0.00678 2.09604 A16 2.05827 -0.00037 0.00000 0.00872 0.00872 2.06699 A17 1.44588 0.00123 0.00000 -0.03721 -0.03717 1.40871 A18 1.56382 0.00013 0.00000 0.01771 0.01791 1.58173 A19 1.54995 -0.00022 0.00000 0.02131 0.02127 1.57122 A20 1.92055 -0.00040 0.00000 -0.00222 -0.00223 1.91832 A21 2.03704 -0.00008 0.00000 0.01557 0.01546 2.05251 A22 1.72723 -0.00007 0.00000 -0.00471 -0.00456 1.72267 A23 1.98940 -0.00011 0.00000 0.00148 0.00109 1.99049 A24 2.10848 -0.00012 0.00000 -0.00470 -0.00492 2.10356 A25 2.11834 0.00042 0.00000 -0.01029 -0.01041 2.10793 A26 1.91771 -0.00054 0.00000 0.00207 0.00206 1.91977 A27 1.55307 0.00007 0.00000 0.01723 0.01721 1.57027 A28 1.57047 0.00010 0.00000 0.01107 0.01121 1.58169 A29 1.72115 -0.00017 0.00000 0.00088 0.00096 1.72211 A30 1.26973 0.00010 0.00000 0.01803 0.01819 1.28791 A31 2.04401 -0.00016 0.00000 0.00939 0.00931 2.05333 A32 2.11663 0.00033 0.00000 -0.00892 -0.00903 2.10760 A33 2.10773 -0.00009 0.00000 -0.00415 -0.00431 2.10342 A34 1.98935 -0.00009 0.00000 0.00163 0.00140 1.99075 D1 -2.96446 -0.00054 0.00000 -0.00403 -0.00402 -2.96848 D2 -0.02118 0.00007 0.00000 0.00646 0.00645 -0.01473 D3 0.56899 -0.00118 0.00000 0.03418 0.03416 0.60315 D4 -2.77091 -0.00057 0.00000 0.04466 0.04463 -2.72628 D5 -1.03090 -0.00005 0.00000 -0.00824 -0.00826 -1.03917 D6 1.91238 0.00056 0.00000 0.00225 0.00221 1.91459 D7 -2.13885 0.00048 0.00000 -0.01347 -0.01350 -2.15235 D8 1.36665 -0.00018 0.00000 0.02306 0.02306 1.38971 D9 -1.24524 -0.00043 0.00000 0.00597 0.00608 -1.23916 D10 3.04827 -0.00032 0.00000 0.00530 0.00523 3.05350 D11 0.89911 -0.00060 0.00000 0.00796 0.00796 0.90708 D12 0.93827 -0.00002 0.00000 -0.00124 -0.00123 0.93703 D13 -1.05140 0.00009 0.00000 -0.00191 -0.00209 -1.05349 D14 3.08262 -0.00019 0.00000 0.00074 0.00065 3.08327 D15 2.96485 0.00053 0.00000 0.00443 0.00440 2.96925 D16 0.02204 -0.00010 0.00000 -0.00657 -0.00657 0.01547 D17 -0.56874 0.00130 0.00000 -0.03341 -0.03340 -0.60213 D18 2.77164 0.00067 0.00000 -0.04441 -0.04437 2.72727 D19 1.03572 -0.00004 0.00000 0.00226 0.00225 1.03798 D20 -1.90708 -0.00068 0.00000 -0.00874 -0.00872 -1.91580 D21 -0.91069 0.00068 0.00000 -0.00023 -0.00025 -0.91094 D22 -3.05870 0.00041 0.00000 0.00177 0.00177 -3.05693 D23 1.23506 0.00051 0.00000 0.00050 0.00043 1.23549 D24 -3.09390 0.00026 0.00000 0.00596 0.00607 -3.08783 D25 1.04127 -0.00001 0.00000 0.00796 0.00809 1.04936 D26 -0.94815 0.00008 0.00000 0.00670 0.00675 -0.94141 D27 -0.00103 -0.00001 0.00000 0.00222 0.00221 0.00118 D28 -2.94925 -0.00063 0.00000 -0.00631 -0.00639 -2.95564 D29 2.94672 0.00064 0.00000 0.01124 0.01130 2.95802 D30 -0.00150 0.00002 0.00000 0.00271 0.00270 0.00120 D31 -2.15560 -0.00018 0.00000 -0.00274 -0.00276 -2.15836 D32 0.00635 -0.00007 0.00000 -0.00385 -0.00388 0.00247 D33 0.46707 -0.00021 0.00000 -0.00661 -0.00688 0.46019 D34 1.77599 -0.00019 0.00000 0.01506 0.01487 1.79086 D35 -1.78094 0.00022 0.00000 -0.01722 -0.01734 -1.79828 D36 -0.45699 0.00001 0.00000 0.00112 0.00137 -0.45562 D37 0.00373 -0.00013 0.00000 -0.00165 -0.00163 0.00210 D38 1.31265 -0.00011 0.00000 0.02002 0.02013 1.33277 D39 -2.24428 0.00030 0.00000 -0.01226 -0.01208 -2.25637 D40 1.78754 -0.00024 0.00000 0.01472 0.01480 1.80234 D41 2.24826 -0.00038 0.00000 0.01196 0.01180 2.26006 D42 -2.72601 -0.00036 0.00000 0.03363 0.03355 -2.69246 D43 0.00025 0.00005 0.00000 0.00135 0.00134 0.00159 D44 -1.76214 0.00029 0.00000 -0.02431 -0.02416 -1.78630 D45 -1.30142 0.00014 0.00000 -0.02708 -0.02716 -1.32857 D46 0.00750 0.00016 0.00000 -0.00541 -0.00540 0.00209 D47 2.73375 0.00057 0.00000 -0.03769 -0.03761 2.69614 Item Value Threshold Converged? Maximum Force 0.005535 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.043040 0.001800 NO RMS Displacement 0.010398 0.001200 NO Predicted change in Energy= 2.177619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393138 -1.404402 0.503575 2 6 0 -0.370782 1.410331 0.504879 3 6 0 -1.253262 0.714598 -0.296788 4 6 0 -1.263966 -0.694052 -0.297949 5 1 0 -0.285490 -2.475503 0.391570 6 1 0 -0.247327 2.479946 0.395194 7 1 0 -1.826129 1.238415 -1.061559 8 1 0 -1.843808 -1.207817 -1.064281 9 1 0 -0.096115 -1.043594 1.483492 10 1 0 -0.077247 1.043076 1.483638 11 6 0 1.440915 -0.703024 -0.236297 12 1 0 1.293087 -1.253241 -1.157927 13 1 0 1.964017 -1.259998 0.531102 14 6 0 1.450383 0.679757 -0.237621 15 1 0 1.982855 1.230738 0.527869 16 1 0 1.308609 1.230075 -1.160177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.814822 0.000000 3 C 2.422922 1.380394 0.000000 4 C 1.380355 2.422961 1.408691 0.000000 5 H 1.082308 3.888422 3.403992 2.146257 0.000000 6 H 3.888594 1.082288 2.146438 3.404154 4.955597 7 H 3.389334 2.145068 1.089695 2.152569 4.275317 8 H 2.145056 3.389214 2.152549 1.089696 2.480905 9 H 1.085653 2.656101 2.756741 2.158607 1.810669 10 H 2.655270 1.085821 2.158894 2.756804 3.690038 11 C 2.098354 2.880600 3.044979 2.705598 2.552719 12 H 2.372086 3.553590 3.331343 2.755136 2.527207 13 H 2.361734 3.547201 3.864624 3.380458 2.560704 14 C 2.879524 2.098020 2.704517 3.042808 3.655790 15 H 3.548224 2.360591 3.379188 3.863759 4.347435 16 H 3.550278 2.371762 2.752152 3.326235 4.322080 6 7 8 9 10 6 H 0.000000 7 H 2.481158 0.000000 8 H 4.275326 2.446297 0.000000 9 H 3.690879 3.831160 3.093953 0.000000 10 H 1.810589 3.094313 3.831338 2.086755 0.000000 11 C 3.657901 3.888935 3.424877 2.331549 2.883029 12 H 4.326863 3.993387 3.138622 2.991810 3.758823 13 H 4.346918 4.810804 4.128862 2.279917 3.221527 14 C 2.554086 3.424398 3.885614 2.885104 2.329890 15 H 2.559655 4.127311 4.808830 3.226130 2.278756 16 H 2.530276 3.136300 3.986257 3.759229 2.990873 11 12 13 14 15 11 C 0.000000 12 H 1.083510 0.000000 13 H 1.082939 1.817419 0.000000 14 C 1.382814 2.146668 2.148814 0.000000 15 H 2.148740 3.080234 2.490809 1.083089 0.000000 16 H 2.146609 2.483365 3.080656 1.083540 1.817720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364945 -1.409251 0.508325 2 6 0 -0.379780 1.405532 0.508663 3 6 0 -1.262395 0.697874 -0.282347 4 6 0 -1.254492 -0.710795 -0.283030 5 1 0 -0.244480 -2.478882 0.395323 6 1 0 -0.271778 2.476640 0.397260 7 1 0 -1.851129 1.213765 -1.040426 8 1 0 -1.836505 -1.232487 -1.042329 9 1 0 -0.061163 -1.044152 1.484574 10 1 0 -0.069876 1.042585 1.483976 11 6 0 1.450810 -0.684000 -0.253342 12 1 0 1.299391 -1.236497 -1.173023 13 1 0 1.990256 -1.233703 0.507961 14 6 0 1.441984 0.698784 -0.255123 15 1 0 1.976132 1.257063 0.503884 16 1 0 1.282062 1.246806 -1.176076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4104636 3.8969992 2.4704078 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2075891819 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: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000188 -0.000584 -0.007417 Ang= 0.85 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) = 0.112720871322 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006163488 -0.000812587 0.000549078 2 6 0.006134802 0.000572569 0.000647352 3 6 -0.002534356 -0.003696310 -0.002417493 4 6 -0.002495070 0.003774683 -0.002438527 5 1 -0.000120606 -0.000107140 0.000146353 6 1 -0.000088542 0.000089237 0.000096768 7 1 -0.000260324 0.000035300 0.000171497 8 1 -0.000271485 -0.000029926 0.000179762 9 1 -0.000344033 -0.000008029 0.000299718 10 1 -0.000439285 0.000051858 0.000272808 11 6 -0.003737195 -0.005754741 0.001536376 12 1 0.000240532 0.000013088 -0.000264596 13 1 0.000461485 0.000007705 0.000001922 14 6 -0.003427287 0.005904490 0.001529421 15 1 0.000417525 -0.000023108 -0.000043966 16 1 0.000300352 -0.000017089 -0.000266474 ------------------------------------------------------------------- Cartesian Forces: Max 0.006163488 RMS 0.002186660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004619122 RMS 0.000882966 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07577 0.00187 0.00788 0.00911 0.01036 Eigenvalues --- 0.01283 0.01408 0.01523 0.01693 0.01905 Eigenvalues --- 0.02109 0.02376 0.02641 0.02860 0.03255 Eigenvalues --- 0.03409 0.04071 0.04279 0.04737 0.05445 Eigenvalues --- 0.05844 0.06224 0.06627 0.08049 0.09207 Eigenvalues --- 0.10752 0.10969 0.12143 0.21744 0.22624 Eigenvalues --- 0.25004 0.26079 0.26436 0.27069 0.27231 Eigenvalues --- 0.27316 0.27686 0.27908 0.39576 0.60289 Eigenvalues --- 0.61717 0.67933 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 0.54064 0.50074 0.22843 0.21227 -0.19807 D4 A17 D47 D42 R9 1 -0.18398 0.18373 0.15756 -0.14596 0.13361 RFO step: Lambda0=4.368306013D-04 Lambda=-1.27066605D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00553024 RMS(Int)= 0.00004725 Iteration 2 RMS(Cart)= 0.00003573 RMS(Int)= 0.00002718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60849 0.00410 0.00000 -0.00195 -0.00195 2.60654 R2 2.04527 0.00008 0.00000 -0.00066 -0.00066 2.04461 R3 2.05159 0.00022 0.00000 -0.00032 -0.00027 2.05132 R4 3.96531 -0.00260 0.00000 0.03404 0.03405 3.99936 R5 2.60857 0.00409 0.00000 -0.00186 -0.00187 2.60670 R6 2.04523 0.00007 0.00000 -0.00060 -0.00060 2.04462 R7 2.05190 0.00025 0.00000 -0.00045 -0.00042 2.05148 R8 3.96468 -0.00289 0.00000 0.03252 0.03252 3.99721 R9 2.66204 -0.00170 0.00000 0.00454 0.00454 2.66658 R10 2.05922 0.00003 0.00000 0.00008 0.00008 2.05930 R11 2.05923 0.00003 0.00000 0.00010 0.00010 2.05933 R12 4.40599 -0.00067 0.00000 -0.00400 -0.00402 4.40197 R13 4.30842 -0.00012 0.00000 -0.02018 -0.02019 4.28823 R14 4.40285 -0.00045 0.00000 0.00438 0.00436 4.40721 R15 2.04754 0.00019 0.00000 -0.00030 -0.00030 2.04723 R16 2.04646 0.00036 0.00000 -0.00011 -0.00012 2.04634 R17 2.61314 0.00462 0.00000 -0.00269 -0.00269 2.61045 R18 2.04674 0.00016 0.00000 -0.00038 -0.00038 2.04636 R19 2.04759 0.00018 0.00000 -0.00027 -0.00027 2.04732 A1 2.10824 0.00008 0.00000 0.00297 0.00295 2.11119 A2 2.12431 -0.00025 0.00000 0.00184 0.00174 2.12606 A3 1.74636 -0.00032 0.00000 -0.00159 -0.00161 1.74474 A4 1.97697 -0.00005 0.00000 0.00154 0.00150 1.97847 A5 1.77968 0.00006 0.00000 0.00365 0.00366 1.78334 A6 2.10851 0.00001 0.00000 0.00274 0.00273 2.11125 A7 2.12450 -0.00036 0.00000 0.00089 0.00084 2.12534 A8 1.74558 -0.00029 0.00000 -0.00178 -0.00179 1.74379 A9 1.97663 0.00002 0.00000 0.00198 0.00193 1.97856 A10 1.78162 0.00005 0.00000 0.00053 0.00053 1.78214 A11 2.10521 0.00008 0.00000 0.00232 0.00231 2.10752 A12 2.09600 0.00000 0.00000 0.00075 0.00075 2.09675 A13 2.06703 -0.00007 0.00000 -0.00212 -0.00213 2.06490 A14 2.10520 0.00004 0.00000 0.00245 0.00244 2.10764 A15 2.09604 0.00002 0.00000 0.00068 0.00067 2.09671 A16 2.06699 -0.00005 0.00000 -0.00211 -0.00212 2.06488 A17 1.40871 -0.00081 0.00000 0.01738 0.01741 1.42612 A18 1.58173 0.00002 0.00000 -0.01154 -0.01150 1.57023 A19 1.57122 0.00028 0.00000 -0.00788 -0.00789 1.56334 A20 1.91832 -0.00001 0.00000 0.00038 0.00038 1.91870 A21 2.05251 0.00019 0.00000 -0.01133 -0.01136 2.04115 A22 1.72267 -0.00016 0.00000 0.00093 0.00097 1.72364 A23 1.99049 0.00011 0.00000 0.00306 0.00295 1.99344 A24 2.10356 0.00003 0.00000 0.00277 0.00270 2.10627 A25 2.10793 -0.00025 0.00000 0.00216 0.00214 2.11007 A26 1.91977 0.00000 0.00000 -0.00219 -0.00219 1.91758 A27 1.57027 0.00017 0.00000 -0.00689 -0.00688 1.56339 A28 1.58169 0.00005 0.00000 -0.00852 -0.00850 1.57319 A29 1.72211 -0.00019 0.00000 -0.00249 -0.00246 1.71965 A30 1.28791 0.00017 0.00000 -0.00520 -0.00519 1.28272 A31 2.05333 0.00021 0.00000 -0.00887 -0.00889 2.04444 A32 2.10760 -0.00015 0.00000 0.00276 0.00272 2.11031 A33 2.10342 0.00002 0.00000 0.00252 0.00246 2.10588 A34 1.99075 0.00005 0.00000 0.00216 0.00208 1.99283 D1 -2.96848 -0.00004 0.00000 -0.00367 -0.00368 -2.97216 D2 -0.01473 0.00000 0.00000 0.00242 0.00242 -0.01231 D3 0.60315 0.00057 0.00000 -0.02167 -0.02167 0.58148 D4 -2.72628 0.00062 0.00000 -0.01558 -0.01557 -2.74186 D5 -1.03917 -0.00016 0.00000 0.00095 0.00093 -1.03824 D6 1.91459 -0.00011 0.00000 0.00704 0.00703 1.92161 D7 -2.15235 -0.00027 0.00000 0.01321 0.01319 -2.13917 D8 1.38971 0.00026 0.00000 -0.00388 -0.00389 1.38582 D9 -1.23916 0.00005 0.00000 -0.00128 -0.00125 -1.24041 D10 3.05350 -0.00006 0.00000 -0.00419 -0.00418 3.04932 D11 0.90708 0.00009 0.00000 -0.00323 -0.00321 0.90387 D12 0.93703 0.00004 0.00000 0.00266 0.00267 0.93970 D13 -1.05349 -0.00007 0.00000 -0.00024 -0.00027 -1.05376 D14 3.08327 0.00008 0.00000 0.00071 0.00071 3.08398 D15 2.96925 0.00013 0.00000 0.00383 0.00383 2.97308 D16 0.01547 0.00008 0.00000 -0.00186 -0.00187 0.01360 D17 -0.60213 -0.00077 0.00000 0.01990 0.01990 -0.58223 D18 2.72727 -0.00082 0.00000 0.01421 0.01421 2.74148 D19 1.03798 0.00026 0.00000 0.00330 0.00331 1.04129 D20 -1.91580 0.00021 0.00000 -0.00239 -0.00239 -1.91819 D21 -0.91094 -0.00014 0.00000 -0.00054 -0.00055 -0.91149 D22 -3.05693 -0.00005 0.00000 -0.00005 -0.00005 -3.05698 D23 1.23549 -0.00009 0.00000 -0.00209 -0.00210 1.23338 D24 -3.08783 -0.00006 0.00000 -0.00303 -0.00302 -3.09085 D25 1.04936 0.00003 0.00000 -0.00254 -0.00252 1.04684 D26 -0.94141 -0.00002 0.00000 -0.00458 -0.00457 -0.94598 D27 0.00118 -0.00001 0.00000 -0.00179 -0.00179 -0.00061 D28 -2.95564 -0.00007 0.00000 -0.00806 -0.00807 -2.96371 D29 2.95802 0.00004 0.00000 0.00410 0.00410 2.96212 D30 0.00120 -0.00001 0.00000 -0.00217 -0.00218 -0.00098 D31 -2.15836 -0.00002 0.00000 0.00083 0.00078 -2.15758 D32 0.00247 0.00003 0.00000 0.00180 0.00178 0.00425 D33 0.46019 0.00008 0.00000 0.00039 0.00036 0.46055 D34 1.79086 0.00017 0.00000 -0.00706 -0.00709 1.78377 D35 -1.79828 -0.00004 0.00000 0.01283 0.01281 -1.78547 D36 -0.45562 -0.00006 0.00000 0.00138 0.00142 -0.45420 D37 0.00210 -0.00001 0.00000 -0.00003 -0.00001 0.00210 D38 1.33277 0.00007 0.00000 -0.00748 -0.00745 1.32532 D39 -2.25637 -0.00014 0.00000 0.01241 0.01245 -2.24392 D40 1.80234 0.00007 0.00000 -0.01116 -0.01116 1.79118 D41 2.26006 0.00013 0.00000 -0.01257 -0.01259 2.24747 D42 -2.69246 0.00021 0.00000 -0.02002 -0.02003 -2.71249 D43 0.00159 0.00000 0.00000 -0.00013 -0.00013 0.00146 D44 -1.78630 -0.00020 0.00000 0.01043 0.01045 -1.77585 D45 -1.32857 -0.00015 0.00000 0.00903 0.00902 -1.31955 D46 0.00209 -0.00007 0.00000 0.00158 0.00158 0.00367 D47 2.69614 -0.00027 0.00000 0.02147 0.02148 2.71762 Item Value Threshold Converged? Maximum Force 0.004619 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.021016 0.001800 NO RMS Displacement 0.005529 0.001200 NO Predicted change in Energy= 1.560339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400056 -1.408662 0.503642 2 6 0 -0.376867 1.413079 0.506191 3 6 0 -1.254533 0.715609 -0.297549 4 6 0 -1.266314 -0.695437 -0.298504 5 1 0 -0.295232 -2.480038 0.395001 6 1 0 -0.254583 2.482834 0.399766 7 1 0 -1.828845 1.237740 -1.062447 8 1 0 -1.850020 -1.206847 -1.063555 9 1 0 -0.088136 -1.042180 1.476642 10 1 0 -0.072705 1.039690 1.479119 11 6 0 1.451822 -0.701465 -0.237606 12 1 0 1.294977 -1.254844 -1.155657 13 1 0 1.965167 -1.259724 0.535342 14 6 0 1.461504 0.679890 -0.240148 15 1 0 1.985402 1.233952 0.528741 16 1 0 1.311021 1.231706 -1.160259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821838 0.000000 3 C 2.425812 1.379405 0.000000 4 C 1.379323 2.425797 1.411096 0.000000 5 H 1.081961 3.895561 3.407645 2.146800 0.000000 6 H 3.895599 1.081967 2.146912 3.407724 4.963041 7 H 3.390799 2.144670 1.089736 2.153421 4.277616 8 H 2.144582 3.390914 2.153418 1.089751 2.483097 9 H 1.085510 2.655831 2.756457 2.158582 1.811153 10 H 2.655775 1.085598 2.158308 2.755959 3.689623 11 C 2.116372 2.892859 3.055495 2.718825 2.572104 12 H 2.376987 3.560142 3.334521 2.758235 2.536613 13 H 2.370120 3.553850 3.868089 3.384699 2.572599 14 C 2.894941 2.115230 2.716878 3.055474 3.670788 15 H 3.560119 2.369158 3.383580 3.870469 4.360379 16 H 3.559198 2.378848 2.755483 3.331540 4.333120 6 7 8 9 10 6 H 0.000000 7 H 2.483270 0.000000 8 H 4.277905 2.444678 0.000000 9 H 3.689591 3.830806 3.095796 0.000000 10 H 1.811283 3.095611 3.830270 2.081928 0.000000 11 C 3.668490 3.899187 3.440896 2.329422 2.881484 12 H 4.334825 3.997489 3.146711 2.981145 3.751997 13 H 4.353437 4.815058 4.137019 2.269234 3.214179 14 C 2.570030 3.437117 3.899227 2.883449 2.332195 15 H 2.567854 4.132841 4.816988 3.221622 2.275250 16 H 2.539708 3.141394 3.993503 3.752525 2.986283 11 12 13 14 15 11 C 0.000000 12 H 1.083349 0.000000 13 H 1.082878 1.818971 0.000000 14 C 1.381391 2.146877 2.148759 0.000000 15 H 2.148914 3.083502 2.493767 1.082887 0.000000 16 H 2.146687 2.486605 3.083861 1.083397 1.818658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387533 -1.409797 0.508101 2 6 0 -0.372726 1.412001 0.510219 3 6 0 -1.256664 0.711841 -0.284255 4 6 0 -1.264250 -0.699234 -0.284992 5 1 0 -0.280659 -2.480867 0.398442 6 1 0 -0.254749 2.482104 0.402451 7 1 0 -1.840494 1.232184 -1.043143 8 1 0 -1.854396 -1.212455 -1.043866 9 1 0 -0.066552 -1.042292 1.477763 10 1 0 -0.057299 1.039615 1.479939 11 6 0 1.454380 -0.697160 -0.252513 12 1 0 1.289596 -1.251093 -1.168837 13 1 0 1.977438 -1.253812 0.515064 14 6 0 1.459919 0.684218 -0.255248 15 1 0 1.990173 1.239912 0.508086 16 1 0 1.298182 1.235493 -1.173773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985913 3.8646143 2.4540537 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0378354702 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: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000161 0.000878 0.005082 Ang= -0.59 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) = 0.112860570923 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339209 -0.000083873 0.000229425 2 6 -0.000328396 0.000102405 0.000179936 3 6 0.000001004 0.000419104 -0.000020787 4 6 0.000014558 -0.000420515 -0.000032531 5 1 0.000059118 0.000035430 -0.000027239 6 1 0.000046865 -0.000029917 -0.000023703 7 1 -0.000004667 0.000013090 -0.000000103 8 1 0.000016283 -0.000011717 -0.000016251 9 1 -0.000093858 0.000002702 0.000055966 10 1 0.000007966 0.000008003 -0.000013042 11 6 0.000433245 0.000149618 -0.000217704 12 1 -0.000053197 0.000012885 0.000039908 13 1 -0.000021513 -0.000002337 -0.000048085 14 6 0.000417547 -0.000181493 -0.000166644 15 1 -0.000090504 -0.000008422 0.000015459 16 1 -0.000065243 -0.000004963 0.000045396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433245 RMS 0.000159205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392172 RMS 0.000060671 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08243 0.00193 0.00812 0.00932 0.01040 Eigenvalues --- 0.01303 0.01442 0.01541 0.01715 0.01887 Eigenvalues --- 0.02112 0.02419 0.02643 0.02904 0.03347 Eigenvalues --- 0.03458 0.04106 0.04278 0.04726 0.05451 Eigenvalues --- 0.05848 0.06218 0.06629 0.08052 0.09179 Eigenvalues --- 0.10752 0.10970 0.12144 0.21761 0.22635 Eigenvalues --- 0.25009 0.26079 0.26436 0.27071 0.27231 Eigenvalues --- 0.27312 0.27686 0.27907 0.39545 0.60292 Eigenvalues --- 0.61711 0.67816 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 0.54222 0.50324 0.22435 0.21031 -0.19475 A17 D4 D47 D42 R9 1 0.18634 -0.18193 0.15754 -0.14389 0.14258 RFO step: Lambda0=2.206260327D-06 Lambda=-2.53085382D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142567 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60654 -0.00001 0.00000 0.00078 0.00078 2.60732 R2 2.04461 -0.00003 0.00000 -0.00011 -0.00011 2.04450 R3 2.05132 -0.00002 0.00000 0.00005 0.00005 2.05137 R4 3.99936 0.00024 0.00000 -0.00240 -0.00240 3.99696 R5 2.60670 -0.00001 0.00000 0.00075 0.00075 2.60745 R6 2.04462 -0.00002 0.00000 -0.00009 -0.00009 2.04453 R7 2.05148 -0.00002 0.00000 -0.00002 -0.00002 2.05146 R8 3.99721 0.00026 0.00000 -0.00185 -0.00185 3.99536 R9 2.66658 0.00039 0.00000 0.00014 0.00014 2.66672 R10 2.05930 0.00001 0.00000 -0.00015 -0.00015 2.05915 R11 2.05933 0.00001 0.00000 -0.00015 -0.00015 2.05918 R12 4.40197 0.00012 0.00000 0.00449 0.00449 4.40645 R13 4.28823 0.00007 0.00000 0.00643 0.00644 4.29467 R14 4.40721 0.00005 0.00000 0.00019 0.00019 4.40740 R15 2.04723 -0.00003 0.00000 -0.00008 -0.00008 2.04715 R16 2.04634 -0.00007 0.00000 -0.00017 -0.00017 2.04617 R17 2.61045 -0.00007 0.00000 0.00074 0.00074 2.61119 R18 2.04636 -0.00004 0.00000 -0.00014 -0.00014 2.04622 R19 2.04732 -0.00003 0.00000 -0.00009 -0.00009 2.04723 A1 2.11119 -0.00001 0.00000 0.00009 0.00009 2.11128 A2 2.12606 0.00002 0.00000 -0.00066 -0.00066 2.12540 A3 1.74474 0.00003 0.00000 -0.00053 -0.00053 1.74421 A4 1.97847 0.00001 0.00000 0.00024 0.00024 1.97871 A5 1.78334 -0.00004 0.00000 -0.00205 -0.00205 1.78129 A6 2.11125 -0.00001 0.00000 -0.00001 -0.00001 2.11123 A7 2.12534 0.00003 0.00000 -0.00022 -0.00023 2.12511 A8 1.74379 0.00003 0.00000 0.00035 0.00035 1.74414 A9 1.97856 0.00001 0.00000 0.00003 0.00003 1.97858 A10 1.78214 -0.00003 0.00000 -0.00079 -0.00079 1.78135 A11 2.10752 -0.00005 0.00000 -0.00078 -0.00078 2.10674 A12 2.09675 0.00002 0.00000 0.00019 0.00019 2.09694 A13 2.06490 0.00004 0.00000 0.00053 0.00053 2.06543 A14 2.10764 -0.00003 0.00000 -0.00076 -0.00076 2.10688 A15 2.09671 0.00001 0.00000 0.00018 0.00018 2.09689 A16 2.06488 0.00003 0.00000 0.00051 0.00051 2.06538 A17 1.42612 0.00004 0.00000 -0.00435 -0.00435 1.42176 A18 1.57023 -0.00001 0.00000 0.00132 0.00132 1.57155 A19 1.56334 -0.00003 0.00000 -0.00027 -0.00027 1.56307 A20 1.91870 0.00000 0.00000 -0.00065 -0.00065 1.91805 A21 2.04115 -0.00003 0.00000 0.00128 0.00128 2.04243 A22 1.72364 0.00000 0.00000 -0.00179 -0.00179 1.72185 A23 1.99344 0.00000 0.00000 0.00016 0.00016 1.99360 A24 2.10627 0.00001 0.00000 -0.00036 -0.00036 2.10591 A25 2.11007 0.00000 0.00000 0.00008 0.00008 2.11014 A26 1.91758 0.00002 0.00000 0.00017 0.00017 1.91775 A27 1.56339 -0.00003 0.00000 0.00019 0.00019 1.56358 A28 1.57319 -0.00003 0.00000 -0.00071 -0.00071 1.57248 A29 1.71965 0.00002 0.00000 0.00061 0.00061 1.72026 A30 1.28272 -0.00003 0.00000 -0.00027 -0.00027 1.28246 A31 2.04444 -0.00004 0.00000 -0.00078 -0.00078 2.04366 A32 2.11031 0.00000 0.00000 -0.00015 -0.00015 2.11016 A33 2.10588 0.00002 0.00000 -0.00019 -0.00019 2.10569 A34 1.99283 0.00000 0.00000 0.00051 0.00051 1.99335 D1 -2.97216 0.00003 0.00000 0.00086 0.00086 -2.97130 D2 -0.01231 0.00003 0.00000 0.00042 0.00042 -0.01189 D3 0.58148 -0.00003 0.00000 0.00175 0.00175 0.58323 D4 -2.74186 -0.00004 0.00000 0.00131 0.00131 -2.74055 D5 -1.03824 0.00000 0.00000 -0.00201 -0.00201 -1.04025 D6 1.92161 0.00000 0.00000 -0.00245 -0.00245 1.91916 D7 -2.13917 0.00001 0.00000 -0.00215 -0.00215 -2.14131 D8 1.38582 -0.00004 0.00000 -0.00131 -0.00131 1.38452 D9 -1.24041 0.00002 0.00000 0.00328 0.00328 -1.23712 D10 3.04932 0.00002 0.00000 0.00313 0.00313 3.05245 D11 0.90387 0.00003 0.00000 0.00331 0.00331 0.90718 D12 0.93970 0.00001 0.00000 0.00243 0.00243 0.94213 D13 -1.05376 0.00001 0.00000 0.00228 0.00228 -1.05148 D14 3.08398 0.00002 0.00000 0.00246 0.00246 3.08644 D15 2.97308 -0.00004 0.00000 -0.00113 -0.00113 2.97195 D16 0.01360 -0.00003 0.00000 -0.00085 -0.00085 0.01275 D17 -0.58223 0.00005 0.00000 -0.00173 -0.00173 -0.58396 D18 2.74148 0.00006 0.00000 -0.00145 -0.00145 2.74003 D19 1.04129 -0.00003 0.00000 -0.00038 -0.00038 1.04090 D20 -1.91819 -0.00002 0.00000 -0.00010 -0.00010 -1.91829 D21 -0.91149 -0.00002 0.00000 0.00114 0.00114 -0.91035 D22 -3.05698 -0.00001 0.00000 0.00118 0.00118 -3.05579 D23 1.23338 -0.00001 0.00000 0.00066 0.00066 1.23405 D24 -3.09085 -0.00002 0.00000 0.00131 0.00131 -3.08954 D25 1.04684 -0.00001 0.00000 0.00135 0.00135 1.04820 D26 -0.94598 -0.00001 0.00000 0.00083 0.00083 -0.94515 D27 -0.00061 0.00001 0.00000 0.00096 0.00096 0.00035 D28 -2.96371 0.00002 0.00000 0.00143 0.00143 -2.96228 D29 2.96212 0.00000 0.00000 0.00065 0.00065 2.96277 D30 -0.00098 0.00001 0.00000 0.00112 0.00112 0.00014 D31 -2.15758 0.00002 0.00000 0.00309 0.00308 -2.15450 D32 0.00425 -0.00001 0.00000 -0.00243 -0.00243 0.00182 D33 0.46055 -0.00002 0.00000 -0.00219 -0.00219 0.45836 D34 1.78377 -0.00004 0.00000 -0.00214 -0.00215 1.78162 D35 -1.78547 0.00000 0.00000 -0.00155 -0.00155 -1.78702 D36 -0.45420 0.00001 0.00000 -0.00128 -0.00128 -0.45548 D37 0.00210 0.00000 0.00000 -0.00104 -0.00104 0.00106 D38 1.32532 -0.00002 0.00000 -0.00100 -0.00100 1.32432 D39 -2.24392 0.00002 0.00000 -0.00041 -0.00041 -2.24432 D40 1.79118 -0.00001 0.00000 -0.00138 -0.00138 1.78980 D41 2.24747 -0.00002 0.00000 -0.00114 -0.00114 2.24633 D42 -2.71249 -0.00004 0.00000 -0.00110 -0.00110 -2.71359 D43 0.00146 0.00000 0.00000 -0.00051 -0.00051 0.00095 D44 -1.77585 0.00003 0.00000 -0.00168 -0.00168 -1.77753 D45 -1.31955 0.00001 0.00000 -0.00144 -0.00144 -1.32099 D46 0.00367 0.00000 0.00000 -0.00139 -0.00139 0.00228 D47 2.71762 0.00004 0.00000 -0.00080 -0.00080 2.71682 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.004916 0.001800 NO RMS Displacement 0.001426 0.001200 NO Predicted change in Energy=-1.622871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399237 -1.407625 0.504778 2 6 0 -0.376485 1.412781 0.505987 3 6 0 -1.254667 0.715523 -0.298054 4 6 0 -1.265853 -0.695601 -0.298760 5 1 0 -0.292631 -2.478804 0.396508 6 1 0 -0.253316 2.482352 0.399213 7 1 0 -1.828908 1.237748 -1.062827 8 1 0 -1.848211 -1.207848 -1.064164 9 1 0 -0.090059 -1.040317 1.478373 10 1 0 -0.073558 1.039578 1.479360 11 6 0 1.450904 -0.701994 -0.238672 12 1 0 1.293144 -1.253891 -1.157408 13 1 0 1.964761 -1.261376 0.532995 14 6 0 1.461122 0.679750 -0.239616 15 1 0 1.984966 1.232543 0.530121 16 1 0 1.310629 1.232486 -1.159115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820498 0.000000 3 C 2.425707 1.379803 0.000000 4 C 1.379737 2.425669 1.411168 0.000000 5 H 1.081903 3.894028 3.407588 2.147178 0.000000 6 H 3.894144 1.081921 2.147224 3.407606 4.961313 7 H 3.391067 2.145075 1.089656 2.153756 4.278150 8 H 2.144997 3.391025 2.153734 1.089670 2.483691 9 H 1.085538 2.654292 2.755899 2.158593 1.811274 10 H 2.654181 1.085587 2.158525 2.755744 3.687760 11 C 2.115101 2.892429 3.054995 2.717428 2.569128 12 H 2.377110 3.558889 3.332930 2.756344 2.535695 13 H 2.368686 3.554333 3.868267 3.383606 2.568381 14 C 2.893473 2.114251 2.716653 3.054747 3.668347 15 H 3.557465 2.368443 3.383550 3.869446 4.356536 16 H 3.558421 2.377273 2.754890 3.331064 4.331752 6 7 8 9 10 6 H 0.000000 7 H 2.483765 0.000000 8 H 4.278169 2.445672 0.000000 9 H 3.687877 3.830258 3.095748 0.000000 10 H 1.811250 3.095681 3.830121 2.079961 0.000000 11 C 3.667605 3.898589 3.438238 2.331795 2.882480 12 H 4.332912 3.995550 3.143076 2.984327 3.752389 13 H 4.353535 4.814997 4.134312 2.272640 3.216325 14 C 2.568419 3.437053 3.898023 2.883796 2.332294 15 H 2.566918 4.133176 4.815651 3.220374 2.275041 16 H 2.537021 3.141017 3.992807 3.752853 2.985756 11 12 13 14 15 11 C 0.000000 12 H 1.083308 0.000000 13 H 1.082787 1.818953 0.000000 14 C 1.381783 2.146981 2.149082 0.000000 15 H 2.149117 3.083623 2.494003 1.082815 0.000000 16 H 2.146883 2.486439 3.083905 1.083348 1.818860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382730 -1.409824 0.509282 2 6 0 -0.376355 1.410666 0.510052 3 6 0 -1.258843 0.708211 -0.284699 4 6 0 -1.261836 -0.702954 -0.285187 5 1 0 -0.271041 -2.480381 0.399979 6 1 0 -0.260529 2.480920 0.401917 7 1 0 -1.844085 1.226990 -1.043454 8 1 0 -1.849190 -1.218677 -1.044413 9 1 0 -0.065513 -1.040598 1.479560 10 1 0 -0.061088 1.039358 1.480225 11 6 0 1.455392 -0.693556 -0.253553 12 1 0 1.291230 -1.246482 -1.170547 13 1 0 1.980544 -1.249841 0.512730 14 6 0 1.457571 0.688224 -0.254703 15 1 0 1.986227 1.244154 0.509467 16 1 0 1.294248 1.239955 -1.172615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993073 3.8662362 2.4556202 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0485086154 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: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000055 -0.000041 -0.001410 Ang= 0.16 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) = 0.112860427833 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044656 0.000025011 -0.000026563 2 6 -0.000082307 -0.000015834 -0.000004622 3 6 0.000050891 0.000009476 0.000029203 4 6 0.000030453 -0.000012081 0.000025321 5 1 -0.000018496 -0.000003872 0.000004647 6 1 -0.000006546 -0.000001037 -0.000008933 7 1 -0.000003284 0.000004511 0.000006981 8 1 -0.000004408 -0.000003482 0.000006692 9 1 -0.000052956 -0.000009776 0.000031654 10 1 -0.000020051 0.000011129 0.000007425 11 6 0.000012002 0.000091478 -0.000006592 12 1 0.000008723 0.000004324 0.000002330 13 1 0.000065700 0.000002164 -0.000039870 14 6 0.000026137 -0.000091931 -0.000016627 15 1 0.000007742 -0.000005634 -0.000009841 16 1 0.000031055 -0.000004446 -0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091931 RMS 0.000030927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080208 RMS 0.000015189 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08089 0.00106 0.00812 0.00903 0.01039 Eigenvalues --- 0.01312 0.01404 0.01569 0.01679 0.01880 Eigenvalues --- 0.02113 0.02427 0.02645 0.02893 0.03336 Eigenvalues --- 0.03471 0.04126 0.04282 0.04691 0.05449 Eigenvalues --- 0.05848 0.06197 0.06598 0.08042 0.09121 Eigenvalues --- 0.10747 0.10968 0.12142 0.21758 0.22633 Eigenvalues --- 0.25008 0.26079 0.26438 0.27071 0.27231 Eigenvalues --- 0.27313 0.27686 0.27908 0.39676 0.60292 Eigenvalues --- 0.61713 0.67970 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 0.54311 0.50311 0.22163 0.20673 -0.19391 D4 A17 D47 D42 R9 1 -0.18049 0.17864 0.16025 -0.15074 0.14230 RFO step: Lambda0=3.924662827D-08 Lambda=-4.20118952D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131737 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60732 -0.00005 0.00000 0.00006 0.00006 2.60738 R2 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 R3 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R4 3.99696 0.00004 0.00000 -0.00029 -0.00029 3.99667 R5 2.60745 -0.00006 0.00000 0.00003 0.00003 2.60748 R6 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R7 2.05146 -0.00001 0.00000 -0.00006 -0.00006 2.05141 R8 3.99536 0.00005 0.00000 0.00055 0.00055 3.99591 R9 2.66672 -0.00001 0.00000 -0.00018 -0.00018 2.66654 R10 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 4.40645 0.00002 0.00000 0.00070 0.00070 4.40715 R13 4.29467 0.00004 0.00000 0.00342 0.00342 4.29809 R14 4.40740 0.00002 0.00000 0.00042 0.00042 4.40781 R15 2.04715 -0.00001 0.00000 0.00002 0.00002 2.04718 R16 2.04617 0.00000 0.00000 -0.00001 0.00000 2.04617 R17 2.61119 -0.00008 0.00000 0.00000 0.00000 2.61119 R18 2.04622 -0.00001 0.00000 -0.00003 -0.00003 2.04619 R19 2.04723 -0.00001 0.00000 -0.00003 -0.00003 2.04721 A1 2.11128 -0.00001 0.00000 -0.00005 -0.00005 2.11123 A2 2.12540 0.00000 0.00000 -0.00008 -0.00008 2.12532 A3 1.74421 0.00001 0.00000 -0.00028 -0.00028 1.74394 A4 1.97871 0.00000 0.00000 -0.00012 -0.00012 1.97859 A5 1.78129 0.00001 0.00000 0.00045 0.00045 1.78174 A6 2.11123 -0.00001 0.00000 -0.00014 -0.00014 2.11109 A7 2.12511 0.00001 0.00000 0.00006 0.00006 2.12518 A8 1.74414 0.00000 0.00000 0.00013 0.00013 1.74427 A9 1.97858 0.00000 0.00000 0.00006 0.00006 1.97865 A10 1.78135 0.00000 0.00000 -0.00006 -0.00005 1.78130 A11 2.10674 0.00001 0.00000 0.00016 0.00016 2.10690 A12 2.09694 -0.00001 0.00000 -0.00013 -0.00013 2.09681 A13 2.06543 0.00000 0.00000 -0.00001 -0.00001 2.06543 A14 2.10688 0.00000 0.00000 -0.00006 -0.00006 2.10682 A15 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A16 2.06538 0.00000 0.00000 0.00009 0.00009 2.06547 A17 1.42176 0.00001 0.00000 -0.00139 -0.00139 1.42037 A18 1.57155 0.00001 0.00000 0.00057 0.00057 1.57212 A19 1.56307 0.00001 0.00000 0.00033 0.00033 1.56340 A20 1.91805 0.00000 0.00000 -0.00018 -0.00018 1.91787 A21 2.04243 0.00000 0.00000 0.00078 0.00078 2.04321 A22 1.72185 0.00000 0.00000 -0.00115 -0.00115 1.72069 A23 1.99360 0.00000 0.00000 -0.00021 -0.00021 1.99339 A24 2.10591 -0.00001 0.00000 -0.00020 -0.00020 2.10571 A25 2.11014 0.00000 0.00000 0.00012 0.00012 2.11026 A26 1.91775 0.00000 0.00000 0.00018 0.00018 1.91792 A27 1.56358 0.00001 0.00000 0.00072 0.00072 1.56430 A28 1.57248 0.00001 0.00000 -0.00076 -0.00076 1.57173 A29 1.72026 0.00001 0.00000 0.00125 0.00125 1.72151 A30 1.28246 0.00000 0.00000 -0.00021 -0.00021 1.28225 A31 2.04366 0.00000 0.00000 -0.00108 -0.00108 2.04258 A32 2.11016 0.00000 0.00000 -0.00010 -0.00010 2.11007 A33 2.10569 -0.00001 0.00000 0.00002 0.00002 2.10571 A34 1.99335 0.00000 0.00000 0.00001 0.00001 1.99336 D1 -2.97130 -0.00001 0.00000 -0.00046 -0.00046 -2.97175 D2 -0.01189 -0.00001 0.00000 -0.00047 -0.00047 -0.01236 D3 0.58323 0.00000 0.00000 0.00031 0.00031 0.58354 D4 -2.74055 0.00001 0.00000 0.00029 0.00029 -2.74025 D5 -1.04025 0.00000 0.00000 -0.00011 -0.00011 -1.04036 D6 1.91916 0.00001 0.00000 -0.00013 -0.00013 1.91903 D7 -2.14131 0.00000 0.00000 -0.00059 -0.00059 -2.14190 D8 1.38452 0.00001 0.00000 0.00011 0.00011 1.38462 D9 -1.23712 0.00000 0.00000 0.00248 0.00248 -1.23464 D10 3.05245 0.00000 0.00000 0.00270 0.00270 3.05515 D11 0.90718 0.00000 0.00000 0.00247 0.00247 0.90965 D12 0.94213 0.00000 0.00000 0.00248 0.00248 0.94462 D13 -1.05148 0.00000 0.00000 0.00270 0.00270 -1.04878 D14 3.08644 -0.00001 0.00000 0.00247 0.00247 3.08891 D15 2.97195 0.00000 0.00000 -0.00009 -0.00009 2.97186 D16 0.01275 0.00000 0.00000 -0.00022 -0.00022 0.01253 D17 -0.58396 0.00000 0.00000 -0.00012 -0.00012 -0.58408 D18 2.74003 0.00000 0.00000 -0.00025 -0.00025 2.73978 D19 1.04090 0.00000 0.00000 -0.00005 -0.00005 1.04085 D20 -1.91829 -0.00001 0.00000 -0.00019 -0.00019 -1.91848 D21 -0.91035 0.00001 0.00000 0.00250 0.00250 -0.90785 D22 -3.05579 0.00000 0.00000 0.00226 0.00226 -3.05354 D23 1.23405 0.00000 0.00000 0.00224 0.00224 1.23629 D24 -3.08954 0.00001 0.00000 0.00262 0.00262 -3.08692 D25 1.04820 0.00000 0.00000 0.00238 0.00238 1.05058 D26 -0.94515 0.00001 0.00000 0.00237 0.00237 -0.94278 D27 0.00035 0.00000 0.00000 -0.00084 -0.00084 -0.00049 D28 -2.96228 -0.00001 0.00000 -0.00081 -0.00081 -2.96309 D29 2.96277 0.00000 0.00000 -0.00072 -0.00072 2.96205 D30 0.00014 0.00000 0.00000 -0.00069 -0.00069 -0.00055 D31 -2.15450 -0.00001 0.00000 0.00245 0.00245 -2.15205 D32 0.00182 0.00000 0.00000 -0.00291 -0.00291 -0.00109 D33 0.45836 0.00000 0.00000 -0.00241 -0.00241 0.45594 D34 1.78162 0.00001 0.00000 -0.00193 -0.00193 1.77970 D35 -1.78702 -0.00001 0.00000 -0.00209 -0.00209 -1.78911 D36 -0.45548 0.00000 0.00000 -0.00231 -0.00231 -0.45779 D37 0.00106 0.00000 0.00000 -0.00181 -0.00181 -0.00076 D38 1.32432 0.00001 0.00000 -0.00133 -0.00133 1.32300 D39 -2.24432 -0.00001 0.00000 -0.00149 -0.00149 -2.24581 D40 1.78980 0.00000 0.00000 -0.00241 -0.00241 1.78738 D41 2.24633 0.00000 0.00000 -0.00191 -0.00191 2.24442 D42 -2.71359 0.00001 0.00000 -0.00143 -0.00143 -2.71501 D43 0.00095 -0.00001 0.00000 -0.00159 -0.00159 -0.00064 D44 -1.77753 -0.00001 0.00000 -0.00327 -0.00327 -1.78080 D45 -1.32099 -0.00002 0.00000 -0.00277 -0.00277 -1.32376 D46 0.00228 -0.00001 0.00000 -0.00228 -0.00228 -0.00001 D47 2.71682 -0.00002 0.00000 -0.00245 -0.00245 2.71437 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005243 0.001800 NO RMS Displacement 0.001317 0.001200 NO Predicted change in Energy=-1.904404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398904 -1.407388 0.505364 2 6 0 -0.376905 1.413072 0.505482 3 6 0 -1.254617 0.715136 -0.298514 4 6 0 -1.265823 -0.695891 -0.298365 5 1 0 -0.292648 -2.478702 0.397988 6 1 0 -0.253837 2.482571 0.397833 7 1 0 -1.828561 1.236902 -1.063843 8 1 0 -1.848391 -1.208677 -1.063249 9 1 0 -0.089687 -1.039508 1.478731 10 1 0 -0.074485 1.040717 1.479303 11 6 0 1.450556 -0.702070 -0.239633 12 1 0 1.291632 -1.252317 -1.159174 13 1 0 1.965429 -1.263010 0.530220 14 6 0 1.461543 0.679670 -0.238511 15 1 0 1.985319 1.230925 0.532350 16 1 0 1.311983 1.233873 -1.157263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820546 0.000000 3 C 2.425608 1.379820 0.000000 4 C 1.379768 2.425710 1.411071 0.000000 5 H 1.081912 3.894169 3.407507 2.147183 0.000000 6 H 3.894148 1.081926 2.147158 3.407555 4.961425 7 H 3.390959 2.145023 1.089670 2.153676 4.278048 8 H 2.145005 3.391129 2.153705 1.089671 2.483650 9 H 1.085540 2.654214 2.755801 2.158574 1.811209 10 H 2.654624 1.085557 2.158553 2.755939 3.688245 11 C 2.114946 2.892859 3.054489 2.717022 2.569386 12 H 2.377529 3.558003 3.330914 2.755209 2.537463 13 H 2.368867 3.556480 3.868922 3.383662 2.567937 14 C 2.893168 2.114543 2.717054 3.055205 3.668464 15 H 3.556113 2.369388 3.384311 3.869448 4.355286 16 H 3.559174 2.376799 2.755716 3.332683 4.333228 6 7 8 9 10 6 H 0.000000 7 H 2.483535 0.000000 8 H 4.278163 2.445660 0.000000 9 H 3.687862 3.830197 3.095695 0.000000 10 H 1.811267 3.095620 3.830286 2.080281 0.000000 11 C 3.667868 3.897634 3.437739 2.332164 2.884060 12 H 4.331527 3.992606 3.141791 2.985276 3.753111 13 H 4.355691 4.815076 4.133681 2.274451 3.220119 14 C 2.568640 3.437508 3.898937 2.882847 2.332514 15 H 2.568760 4.134434 4.816111 3.218097 2.275015 16 H 2.535618 3.141934 3.995354 3.752520 2.985144 11 12 13 14 15 11 C 0.000000 12 H 1.083320 0.000000 13 H 1.082784 1.818837 0.000000 14 C 1.381784 2.146872 2.149152 0.000000 15 H 2.149046 3.083657 2.494015 1.082797 0.000000 16 H 2.146887 2.486274 3.083670 1.083335 1.818841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382647 -1.409496 0.509819 2 6 0 -0.376549 1.411043 0.509556 3 6 0 -1.258679 0.708081 -0.285172 4 6 0 -1.261928 -0.702987 -0.284831 5 1 0 -0.271482 -2.480206 0.401395 6 1 0 -0.260646 2.481207 0.400568 7 1 0 -1.843533 1.226517 -1.044481 8 1 0 -1.849568 -1.219135 -1.043548 9 1 0 -0.065339 -1.039769 1.479878 10 1 0 -0.061860 1.040509 1.480179 11 6 0 1.454910 -0.693848 -0.254530 12 1 0 1.289475 -1.245085 -1.172328 13 1 0 1.980965 -1.251790 0.509922 14 6 0 1.458117 0.687932 -0.253598 15 1 0 1.986816 1.242218 0.511710 16 1 0 1.295828 1.241180 -1.170764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992351 3.8660767 2.4555587 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470814690 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: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000014 0.000067 Ang= 0.01 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) = 0.112860264479 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033370 0.000018704 -0.000009525 2 6 -0.000055379 -0.000024421 -0.000022979 3 6 0.000040739 0.000080456 0.000030567 4 6 0.000036159 -0.000060211 0.000018090 5 1 0.000002319 0.000003762 -0.000010611 6 1 0.000001656 -0.000003028 -0.000000644 7 1 -0.000007280 0.000003732 0.000007048 8 1 -0.000001055 -0.000002338 0.000001739 9 1 -0.000031776 -0.000005777 0.000025302 10 1 -0.000009453 0.000001381 0.000005722 11 6 0.000005150 0.000051489 -0.000007986 12 1 0.000011164 -0.000004938 0.000000167 13 1 0.000022399 0.000005492 -0.000010478 14 6 0.000003946 -0.000066975 -0.000019665 15 1 0.000000799 0.000003302 -0.000005124 16 1 0.000013981 -0.000000632 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080456 RMS 0.000025334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065291 RMS 0.000011352 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08338 0.00169 0.00809 0.00910 0.01040 Eigenvalues --- 0.01315 0.01398 0.01580 0.01674 0.01855 Eigenvalues --- 0.02114 0.02427 0.02644 0.02913 0.03352 Eigenvalues --- 0.03493 0.04135 0.04285 0.04699 0.05447 Eigenvalues --- 0.05846 0.06205 0.06586 0.08034 0.09088 Eigenvalues --- 0.10751 0.10968 0.12141 0.21758 0.22633 Eigenvalues --- 0.25007 0.26079 0.26439 0.27071 0.27231 Eigenvalues --- 0.27314 0.27686 0.27908 0.39793 0.60290 Eigenvalues --- 0.61714 0.67961 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 0.54824 0.50519 0.21941 0.20352 -0.19192 A17 D4 D42 D47 R9 1 0.17825 -0.17784 -0.15193 0.15136 0.14209 RFO step: Lambda0=1.338694861D-08 Lambda=-1.01595515D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029135 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 -0.00004 0.00000 0.00001 0.00001 2.60739 R2 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R3 2.05137 0.00000 0.00000 0.00003 0.00003 2.05140 R4 3.99667 0.00001 0.00000 -0.00029 -0.00029 3.99637 R5 2.60748 -0.00007 0.00000 -0.00006 -0.00006 2.60742 R6 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99591 0.00002 0.00000 0.00019 0.00019 3.99609 R9 2.66654 0.00004 0.00000 0.00007 0.00007 2.66661 R10 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R12 4.40715 0.00002 0.00000 0.00063 0.00063 4.40779 R13 4.29809 0.00002 0.00000 0.00077 0.00077 4.29886 R14 4.40781 0.00001 0.00000 0.00023 0.00023 4.40804 R15 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R16 2.04617 0.00000 0.00000 0.00001 0.00001 2.04618 R17 2.61119 -0.00005 0.00000 -0.00001 -0.00001 2.61118 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04721 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.11123 0.00000 0.00000 -0.00002 -0.00002 2.11121 A2 2.12532 0.00000 0.00000 -0.00004 -0.00004 2.12528 A3 1.74394 0.00000 0.00000 0.00001 0.00001 1.74395 A4 1.97859 0.00000 0.00000 0.00002 0.00002 1.97862 A5 1.78174 -0.00001 0.00000 -0.00036 -0.00036 1.78138 A6 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A7 2.12518 0.00000 0.00000 -0.00003 -0.00003 2.12515 A8 1.74427 0.00000 0.00000 -0.00012 -0.00012 1.74415 A9 1.97865 0.00000 0.00000 -0.00001 -0.00001 1.97864 A10 1.78130 0.00000 0.00000 0.00006 0.00006 1.78136 A11 2.10690 -0.00001 0.00000 -0.00007 -0.00007 2.10683 A12 2.09681 0.00000 0.00000 0.00005 0.00005 2.09687 A13 2.06543 0.00001 0.00000 0.00003 0.00003 2.06546 A14 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A15 2.09686 0.00000 0.00000 0.00001 0.00001 2.09686 A16 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A17 1.42037 0.00000 0.00000 -0.00027 -0.00027 1.42010 A18 1.57212 0.00000 0.00000 -0.00001 -0.00001 1.57211 A19 1.56340 0.00000 0.00000 0.00023 0.00023 1.56363 A20 1.91787 0.00000 0.00000 -0.00003 -0.00003 1.91784 A21 2.04321 0.00000 0.00000 -0.00011 -0.00011 2.04311 A22 1.72069 0.00000 0.00000 0.00016 0.00016 1.72085 A23 1.99339 0.00000 0.00000 -0.00003 -0.00003 1.99336 A24 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A25 2.11026 0.00000 0.00000 -0.00007 -0.00007 2.11019 A26 1.91792 0.00000 0.00000 0.00002 0.00002 1.91794 A27 1.56430 0.00000 0.00000 -0.00033 -0.00033 1.56397 A28 1.57173 0.00000 0.00000 0.00027 0.00027 1.57199 A29 1.72151 0.00000 0.00000 -0.00018 -0.00018 1.72133 A30 1.28225 0.00000 0.00000 -0.00013 -0.00013 1.28212 A31 2.04258 0.00000 0.00000 0.00028 0.00028 2.04287 A32 2.11007 0.00000 0.00000 0.00005 0.00005 2.11011 A33 2.10571 0.00000 0.00000 0.00001 0.00001 2.10572 A34 1.99336 0.00000 0.00000 -0.00004 -0.00004 1.99332 D1 -2.97175 0.00000 0.00000 0.00014 0.00014 -2.97161 D2 -0.01236 0.00001 0.00000 0.00014 0.00014 -0.01221 D3 0.58354 0.00000 0.00000 0.00026 0.00026 0.58380 D4 -2.74025 0.00001 0.00000 0.00026 0.00026 -2.73999 D5 -1.04036 0.00000 0.00000 -0.00031 -0.00031 -1.04067 D6 1.91903 0.00000 0.00000 -0.00030 -0.00030 1.91873 D7 -2.14190 0.00000 0.00000 -0.00014 -0.00014 -2.14204 D8 1.38462 0.00000 0.00000 -0.00002 -0.00002 1.38461 D9 -1.23464 0.00000 0.00000 -0.00036 -0.00036 -1.23500 D10 3.05515 0.00000 0.00000 -0.00032 -0.00032 3.05483 D11 0.90965 0.00000 0.00000 -0.00033 -0.00033 0.90931 D12 0.94462 -0.00001 0.00000 -0.00051 -0.00051 0.94411 D13 -1.04878 -0.00001 0.00000 -0.00048 -0.00048 -1.04925 D14 3.08891 0.00000 0.00000 -0.00049 -0.00049 3.08842 D15 2.97186 0.00000 0.00000 -0.00016 -0.00016 2.97170 D16 0.01253 0.00000 0.00000 -0.00022 -0.00022 0.01232 D17 -0.58408 0.00000 0.00000 -0.00013 -0.00013 -0.58421 D18 2.73978 0.00000 0.00000 -0.00019 -0.00019 2.73959 D19 1.04085 -0.00001 0.00000 -0.00017 -0.00017 1.04068 D20 -1.91848 -0.00001 0.00000 -0.00023 -0.00023 -1.91871 D21 -0.90785 -0.00001 0.00000 -0.00047 -0.00047 -0.90832 D22 -3.05354 -0.00001 0.00000 -0.00039 -0.00039 -3.05392 D23 1.23629 0.00000 0.00000 -0.00034 -0.00034 1.23594 D24 -3.08692 -0.00001 0.00000 -0.00050 -0.00050 -3.08742 D25 1.05058 0.00000 0.00000 -0.00041 -0.00041 1.05017 D26 -0.94278 0.00000 0.00000 -0.00037 -0.00037 -0.94315 D27 -0.00049 0.00000 0.00000 0.00038 0.00038 -0.00011 D28 -2.96309 0.00000 0.00000 0.00037 0.00037 -2.96272 D29 2.96205 0.00000 0.00000 0.00043 0.00043 2.96249 D30 -0.00055 0.00000 0.00000 0.00043 0.00043 -0.00012 D31 -2.15205 -0.00001 0.00000 -0.00046 -0.00046 -2.15251 D32 -0.00109 0.00000 0.00000 0.00050 0.00050 -0.00059 D33 0.45594 0.00000 0.00000 0.00037 0.00037 0.45632 D34 1.77970 0.00000 0.00000 0.00011 0.00011 1.77981 D35 -1.78911 -0.00001 0.00000 0.00015 0.00015 -1.78897 D36 -0.45779 0.00000 0.00000 0.00047 0.00047 -0.45732 D37 -0.00076 0.00000 0.00000 0.00035 0.00035 -0.00041 D38 1.32300 0.00000 0.00000 0.00009 0.00009 1.32308 D39 -2.24581 -0.00001 0.00000 0.00012 0.00012 -2.24569 D40 1.78738 0.00001 0.00000 0.00049 0.00049 1.78787 D41 2.24442 0.00000 0.00000 0.00036 0.00036 2.24478 D42 -2.71501 0.00000 0.00000 0.00010 0.00010 -2.71491 D43 -0.00064 0.00000 0.00000 0.00013 0.00013 -0.00050 D44 -1.78080 0.00000 0.00000 0.00027 0.00027 -1.78053 D45 -1.32376 0.00000 0.00000 0.00014 0.00014 -1.32362 D46 -0.00001 0.00000 0.00000 -0.00012 -0.00012 -0.00013 D47 2.71437 -0.00001 0.00000 -0.00009 -0.00009 2.71428 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-4.410435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1149 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0856 -DE/DX = 0.0 ! ! R8 R(2,14) 2.1145 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3322 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2745 -DE/DX = 0.0 ! ! R14 R(10,14) 2.3325 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.9646 -DE/DX = 0.0 ! ! A2 A(4,1,9) 121.7718 -DE/DX = 0.0 ! ! A3 A(4,1,11) 99.9202 -DE/DX = 0.0 ! ! A4 A(5,1,9) 113.365 -DE/DX = 0.0 ! ! A5 A(5,1,11) 102.0862 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.9566 -DE/DX = 0.0 ! ! A7 A(3,2,10) 121.7638 -DE/DX = 0.0 ! ! A8 A(3,2,14) 99.939 -DE/DX = 0.0 ! ! A9 A(6,2,10) 113.368 -DE/DX = 0.0 ! ! A10 A(6,2,14) 102.0607 -DE/DX = 0.0 ! ! A11 A(2,3,4) 120.7165 -DE/DX = 0.0 ! ! A12 A(2,3,7) 120.1385 -DE/DX = 0.0 ! ! A13 A(4,3,7) 118.3402 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7118 -DE/DX = 0.0 ! ! A15 A(1,4,8) 120.1412 -DE/DX = 0.0 ! ! A16 A(3,4,8) 118.3428 -DE/DX = 0.0 ! ! A17 A(1,9,13) 81.3814 -DE/DX = 0.0 ! ! A18 A(1,11,12) 90.0758 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.5761 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8859 -DE/DX = 0.0 ! ! A21 A(9,11,12) 117.0675 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.5885 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.213 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6482 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9092 -DE/DX = 0.0 ! ! A26 A(2,14,11) 109.889 -DE/DX = 0.0 ! ! A27 A(2,14,15) 89.6279 -DE/DX = 0.0 ! ! A28 A(2,14,16) 90.0533 -DE/DX = 0.0 ! ! A29 A(10,14,11) 98.6354 -DE/DX = 0.0 ! ! A30 A(10,14,15) 73.4676 -DE/DX = 0.0 ! ! A31 A(10,14,16) 117.0315 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.8979 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6484 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.211 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.2688 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.708 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 33.4343 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -157.0049 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -59.6084 -DE/DX = 0.0 ! ! D6 D(11,1,4,8) 109.9523 -DE/DX = 0.0 ! ! D7 D(4,1,9,13) -122.722 -DE/DX = 0.0 ! ! D8 D(5,1,9,13) 79.3331 -DE/DX = 0.0 ! ! D9 D(4,1,11,12) -70.7398 -DE/DX = 0.0 ! ! D10 D(4,1,11,13) 175.0471 -DE/DX = 0.0 ! ! D11 D(4,1,11,14) 52.1189 -DE/DX = 0.0 ! ! D12 D(5,1,11,12) 54.1226 -DE/DX = 0.0 ! ! D13 D(5,1,11,13) -60.0904 -DE/DX = 0.0 ! ! D14 D(5,1,11,14) 176.9813 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 170.2752 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.7181 -DE/DX = 0.0 ! ! D17 D(10,2,3,4) -33.4652 -DE/DX = 0.0 ! ! D18 D(10,2,3,7) 156.9777 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 59.6364 -DE/DX = 0.0 ! ! D20 D(14,2,3,7) -109.9207 -DE/DX = 0.0 ! ! D21 D(3,2,14,11) -52.0158 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) -174.9547 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) 70.8341 -DE/DX = 0.0 ! ! D24 D(6,2,14,11) -176.8675 -DE/DX = 0.0 ! ! D25 D(6,2,14,15) 60.1937 -DE/DX = 0.0 ! ! D26 D(6,2,14,16) -54.0175 -DE/DX = 0.0 ! ! D27 D(2,3,4,1) -0.0279 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -169.7725 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.7131 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.0315 -DE/DX = 0.0 ! ! D31 D(1,9,11,13) -123.3033 -DE/DX = 0.0 ! ! D32 D(1,11,14,2) -0.0626 -DE/DX = 0.0 ! ! D33 D(1,11,14,10) 26.1236 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 101.969 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -102.5086 -DE/DX = 0.0 ! ! D36 D(9,11,14,2) -26.2296 -DE/DX = 0.0 ! ! D37 D(9,11,14,10) -0.0433 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 75.8021 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -128.6755 -DE/DX = 0.0 ! ! D40 D(12,11,14,2) 102.4095 -DE/DX = 0.0 ! ! D41 D(12,11,14,10) 128.5958 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5588 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0364 -DE/DX = 0.0 ! ! D44 D(13,11,14,2) -102.0322 -DE/DX = 0.0 ! ! D45 D(13,11,14,10) -75.8459 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0005 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398904 -1.407388 0.505364 2 6 0 -0.376905 1.413072 0.505482 3 6 0 -1.254617 0.715136 -0.298514 4 6 0 -1.265823 -0.695891 -0.298365 5 1 0 -0.292648 -2.478702 0.397988 6 1 0 -0.253837 2.482571 0.397833 7 1 0 -1.828561 1.236902 -1.063843 8 1 0 -1.848391 -1.208677 -1.063249 9 1 0 -0.089687 -1.039508 1.478731 10 1 0 -0.074485 1.040717 1.479303 11 6 0 1.450556 -0.702070 -0.239633 12 1 0 1.291632 -1.252317 -1.159174 13 1 0 1.965429 -1.263010 0.530220 14 6 0 1.461543 0.679670 -0.238511 15 1 0 1.985319 1.230925 0.532350 16 1 0 1.311983 1.233873 -1.157263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820546 0.000000 3 C 2.425608 1.379820 0.000000 4 C 1.379768 2.425710 1.411071 0.000000 5 H 1.081912 3.894169 3.407507 2.147183 0.000000 6 H 3.894148 1.081926 2.147158 3.407555 4.961425 7 H 3.390959 2.145023 1.089670 2.153676 4.278048 8 H 2.145005 3.391129 2.153705 1.089671 2.483650 9 H 1.085540 2.654214 2.755801 2.158574 1.811209 10 H 2.654624 1.085557 2.158553 2.755939 3.688245 11 C 2.114946 2.892859 3.054489 2.717022 2.569386 12 H 2.377529 3.558003 3.330914 2.755209 2.537463 13 H 2.368867 3.556480 3.868922 3.383662 2.567937 14 C 2.893168 2.114543 2.717054 3.055205 3.668464 15 H 3.556113 2.369388 3.384311 3.869448 4.355286 16 H 3.559174 2.376799 2.755716 3.332683 4.333228 6 7 8 9 10 6 H 0.000000 7 H 2.483535 0.000000 8 H 4.278163 2.445660 0.000000 9 H 3.687862 3.830197 3.095695 0.000000 10 H 1.811267 3.095620 3.830286 2.080281 0.000000 11 C 3.667868 3.897634 3.437739 2.332164 2.884060 12 H 4.331527 3.992606 3.141791 2.985276 3.753111 13 H 4.355691 4.815076 4.133681 2.274451 3.220119 14 C 2.568640 3.437508 3.898937 2.882847 2.332514 15 H 2.568760 4.134434 4.816111 3.218097 2.275015 16 H 2.535618 3.141934 3.995354 3.752520 2.985144 11 12 13 14 15 11 C 0.000000 12 H 1.083320 0.000000 13 H 1.082784 1.818837 0.000000 14 C 1.381784 2.146872 2.149152 0.000000 15 H 2.149046 3.083657 2.494015 1.082797 0.000000 16 H 2.146887 2.486274 3.083670 1.083335 1.818841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382647 -1.409496 0.509819 2 6 0 -0.376549 1.411043 0.509556 3 6 0 -1.258679 0.708081 -0.285172 4 6 0 -1.261928 -0.702987 -0.284831 5 1 0 -0.271482 -2.480206 0.401395 6 1 0 -0.260646 2.481207 0.400568 7 1 0 -1.843533 1.226517 -1.044481 8 1 0 -1.849568 -1.219135 -1.043548 9 1 0 -0.065339 -1.039769 1.479878 10 1 0 -0.061860 1.040509 1.480179 11 6 0 1.454910 -0.693848 -0.254530 12 1 0 1.289475 -1.245085 -1.172328 13 1 0 1.980965 -1.251790 0.509922 14 6 0 1.458117 0.687932 -0.253598 15 1 0 1.986816 1.242218 0.511710 16 1 0 1.295828 1.241180 -1.170764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992351 3.8660767 2.4555587 ********************************************************************** 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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46226 -0.46106 -0.44025 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34936 -0.08950 -0.47051 0.36874 0.04127 2 1PX -0.04125 0.11778 0.05599 0.05832 -0.16478 3 1PY 0.09856 -0.04007 0.01101 -0.08504 0.02340 4 1PZ -0.05783 0.03552 0.05753 0.12101 -0.05072 5 2 C 1S 0.34935 -0.08906 0.47065 0.36863 -0.04141 6 1PX -0.04165 0.11792 -0.05604 0.05866 0.16485 7 1PY -0.09837 0.03958 0.01123 0.08481 0.02274 8 1PZ -0.05782 0.03545 -0.05757 0.12101 0.05071 9 3 C 1S 0.42075 -0.30394 0.28795 -0.26962 -0.18317 10 1PX 0.08902 0.01606 0.08355 0.15033 0.01567 11 1PY -0.06871 0.06952 0.20446 0.20360 -0.12124 12 1PZ 0.05900 -0.01159 0.06467 0.17732 -0.00872 13 4 C 1S 0.42077 -0.30422 -0.28769 -0.26954 0.18332 14 1PX 0.08936 0.01565 -0.08268 0.14947 -0.01637 15 1PY 0.06833 -0.06941 0.20484 -0.20427 -0.12111 16 1PZ 0.05895 -0.01161 -0.06469 0.17739 0.00868 17 5 H 1S 0.12144 -0.01639 -0.22677 0.21655 -0.00735 18 6 H 1S 0.12145 -0.01617 0.22684 0.21648 0.00732 19 7 H 1S 0.13871 -0.12359 0.13524 -0.18306 -0.11907 20 8 H 1S 0.13871 -0.12372 -0.13513 -0.18301 0.11921 21 9 H 1S 0.16158 -0.00774 -0.17522 0.23631 -0.03410 22 10 H 1S 0.16154 -0.00764 0.17527 0.23628 0.03395 23 11 C 1S 0.27705 0.50609 -0.11960 -0.12820 -0.40895 24 1PX -0.04579 0.04516 0.03296 -0.05755 -0.03622 25 1PY 0.06295 0.14394 0.08504 -0.08301 0.27852 26 1PZ 0.01263 -0.00499 -0.01093 0.06219 0.00333 27 12 H 1S 0.11893 0.19657 -0.08215 -0.05954 -0.27190 28 13 H 1S 0.11323 0.21063 -0.07949 -0.01910 -0.28971 29 14 C 1S 0.27705 0.50621 0.11914 -0.12799 0.40901 30 1PX -0.04608 0.04447 -0.03269 -0.05722 0.03761 31 1PY -0.06276 -0.14406 0.08532 0.08334 0.27831 32 1PZ 0.01252 -0.00518 0.01094 0.06224 -0.00301 33 15 H 1S 0.11321 0.21072 0.07922 -0.01902 0.28969 34 16 H 1S 0.11893 0.19666 0.08203 -0.05936 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.23978 -0.06017 -0.00935 -0.00419 0.02870 2 1PX 0.14978 0.01638 0.08305 0.24103 0.00986 3 1PY -0.11943 0.34623 -0.09897 -0.04855 -0.04970 4 1PZ 0.25299 0.15522 0.15864 0.30666 0.14784 5 2 C 1S -0.23984 -0.06008 -0.00913 -0.00428 0.02887 6 1PX -0.15007 0.01479 0.08327 0.24109 0.00975 7 1PY -0.11892 -0.34621 0.09860 0.04774 0.04838 8 1PZ -0.25298 0.15549 0.15892 0.30667 0.14805 9 3 C 1S 0.28062 -0.00140 0.02501 -0.01991 -0.01972 10 1PX -0.07006 0.12954 -0.20773 -0.18707 -0.13993 11 1PY 0.16669 -0.29751 -0.03755 -0.28573 0.05546 12 1PZ -0.11749 0.23170 -0.13228 -0.16014 -0.07054 13 4 C 1S -0.28054 -0.00133 0.02509 -0.01990 -0.01983 14 1PX 0.07087 0.13093 -0.20766 -0.18575 -0.14072 15 1PY 0.16656 0.29699 0.03839 0.28651 -0.05491 16 1PZ 0.11729 0.23147 -0.13245 -0.16016 -0.07108 17 5 H 1S 0.18743 -0.26315 0.05776 0.03525 0.03439 18 6 H 1S -0.18744 -0.26311 0.05776 0.03528 0.03344 19 7 H 1S 0.25961 -0.24393 0.13826 0.04722 0.10196 20 8 H 1S -0.25958 -0.24385 0.13845 0.04718 0.10245 21 9 H 1S 0.24391 0.14804 0.10450 0.23686 0.10510 22 10 H 1S -0.24390 0.14812 0.10473 0.23674 0.10557 23 11 C 1S -0.14388 -0.01041 -0.00302 -0.02078 0.02204 24 1PX -0.03153 -0.00537 0.20012 -0.11043 -0.11434 25 1PY 0.09382 0.09560 -0.04547 -0.19050 0.56166 26 1PZ 0.04994 0.13636 0.42609 -0.22207 -0.02966 27 12 H 1S -0.12490 -0.11914 -0.24205 0.19874 -0.16995 28 13 H 1S -0.07762 0.02115 0.28216 -0.07451 -0.25528 29 14 C 1S 0.14383 -0.01034 -0.00308 -0.02078 0.02206 30 1PX 0.03214 -0.00578 0.20024 -0.10951 -0.11701 31 1PY 0.09358 -0.09571 0.04392 0.19134 -0.56108 32 1PZ -0.04952 0.13636 0.42619 -0.22188 -0.03024 33 15 H 1S 0.07774 0.02131 0.28214 -0.07457 -0.25516 34 16 H 1S 0.12466 -0.11920 -0.24207 0.19877 -0.17011 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46226 -0.46106 -0.44025 -0.42925 1 1 C 1S 0.05079 0.00696 0.05270 0.00579 0.01049 2 1PX -0.08607 0.31254 -0.11433 -0.07497 -0.10623 3 1PY 0.48488 -0.04725 -0.01108 -0.32978 -0.05640 4 1PZ 0.11756 -0.22687 -0.29421 -0.03768 -0.23673 5 2 C 1S -0.05071 0.00704 -0.05268 0.00570 -0.01052 6 1PX 0.08867 0.31311 0.11345 -0.07317 0.10610 7 1PY 0.48455 0.04514 -0.01171 0.33008 -0.05756 8 1PZ -0.11759 -0.22597 0.29491 -0.03712 0.23689 9 3 C 1S -0.06372 -0.02304 0.06556 0.04699 0.02026 10 1PX -0.14282 0.28420 -0.25127 -0.04336 -0.14711 11 1PY 0.00436 -0.18521 0.02632 -0.38707 -0.00471 12 1PZ -0.20161 -0.27632 -0.20658 0.19810 -0.13794 13 4 C 1S 0.06362 -0.02319 -0.06559 0.04690 -0.02036 14 1PX 0.14284 0.28526 0.25099 -0.04093 0.14737 15 1PY 0.00374 0.18378 0.02450 0.38738 -0.00605 16 1PZ 0.20099 -0.27636 0.20670 0.19841 0.13734 17 5 H 1S -0.34727 0.08501 0.05359 0.26978 0.06227 18 6 H 1S 0.34741 0.08453 -0.05394 0.26970 -0.06294 19 7 H 1S 0.12709 -0.05415 0.27274 -0.22222 0.16224 20 8 H 1S -0.12680 -0.05453 -0.27240 -0.22283 -0.16179 21 9 H 1S 0.18680 -0.09151 -0.20018 -0.15883 -0.18439 22 10 H 1S -0.18659 -0.09091 0.20058 -0.15824 0.18479 23 11 C 1S 0.02232 -0.01010 0.00114 0.00364 0.00036 24 1PX -0.00005 -0.30325 -0.11898 0.16860 0.15848 25 1PY -0.00272 0.03481 -0.00144 0.10821 -0.00161 26 1PZ 0.04572 0.18930 -0.27015 -0.04882 0.37565 27 12 H 1S -0.02491 -0.09143 0.20004 -0.03156 -0.27934 28 13 H 1S 0.03464 -0.02522 -0.20551 -0.00860 0.28230 29 14 C 1S -0.02232 -0.01003 -0.00109 0.00356 -0.00035 30 1PX -0.00055 -0.30329 0.11939 0.16788 -0.15860 31 1PY -0.00429 -0.03362 -0.00226 -0.10897 -0.00036 32 1PZ -0.04531 0.18989 0.26980 -0.04950 -0.37565 33 15 H 1S -0.03529 -0.02476 0.20554 -0.00904 -0.28237 34 16 H 1S 0.02415 -0.09198 -0.19980 -0.03113 0.27931 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05811 0.04363 0.08127 -0.01809 0.04915 2 1PX 0.46870 0.02880 0.47997 0.03115 0.34799 3 1PY 0.15936 0.03598 0.14347 -0.00625 0.09724 4 1PZ -0.26426 0.04629 -0.28404 -0.02211 -0.18011 5 2 C 1S -0.05689 0.04533 0.08125 0.01835 -0.04931 6 1PX -0.46706 0.04171 0.47952 -0.02932 -0.34785 7 1PY 0.16046 -0.04059 -0.14571 -0.00662 0.09902 8 1PZ 0.26497 0.03875 -0.28359 0.02103 0.17996 9 3 C 1S -0.00056 -0.00640 0.00429 -0.01678 -0.05365 10 1PX -0.20170 0.34468 -0.22942 0.34316 0.30380 11 1PY 0.03549 -0.02320 0.04792 -0.01007 -0.00370 12 1PZ 0.24987 -0.30010 0.20949 -0.29203 -0.29853 13 4 C 1S 0.00036 -0.00636 0.00423 0.01677 0.05367 14 1PX 0.21149 0.33863 -0.22840 -0.34392 -0.30359 15 1PY 0.03501 0.02046 -0.04674 -0.00851 -0.00215 16 1PZ -0.25838 -0.29310 0.20868 0.29298 0.29866 17 5 H 1S -0.04141 -0.00819 -0.00711 -0.00183 0.02124 18 6 H 1S 0.04115 -0.00927 -0.00711 0.00188 -0.02125 19 7 H 1S -0.05362 0.00735 0.03353 0.01109 0.00106 20 8 H 1S 0.05375 0.00597 0.03350 -0.01088 -0.00101 21 9 H 1S 0.00799 0.09698 -0.01182 -0.07275 -0.01726 22 10 H 1S -0.00519 0.09713 -0.01215 0.07273 0.01730 23 11 C 1S -0.02666 -0.07469 -0.04545 0.06994 -0.05839 24 1PX -0.21111 0.48061 0.21514 -0.48701 0.34846 25 1PY 0.02461 0.09861 0.04181 -0.06913 0.05551 26 1PZ 0.10632 -0.18741 -0.09128 0.19692 -0.14648 27 12 H 1S -0.07594 -0.02239 -0.04263 -0.03129 0.00191 28 13 H 1S -0.05234 -0.00942 -0.04850 -0.04311 -0.00079 29 14 C 1S 0.02453 -0.07547 -0.04522 -0.07019 0.05849 30 1PX 0.22462 0.47404 0.21299 0.48743 -0.34843 31 1PY 0.02081 -0.10126 -0.04245 -0.07135 0.05702 32 1PZ -0.11159 -0.18423 -0.09037 -0.19717 0.14645 33 15 H 1S 0.05194 -0.01077 -0.04858 0.04294 0.00084 34 16 H 1S 0.07540 -0.02460 -0.04287 0.03122 -0.00192 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03960 -0.14402 -0.02905 -0.01907 0.14528 2 1PX -0.12944 0.22017 0.00096 0.00916 -0.10808 3 1PY 0.22623 -0.08968 0.00221 -0.04001 0.40416 4 1PZ -0.02700 0.31171 -0.00547 -0.01824 0.08007 5 2 C 1S -0.03959 -0.14407 0.02940 -0.01835 0.14567 6 1PX 0.13053 0.22048 -0.00115 0.00922 -0.11040 7 1PY 0.22570 0.08886 0.00164 0.04006 -0.40377 8 1PZ 0.02707 0.31195 0.00566 -0.01840 0.07976 9 3 C 1S -0.14335 0.07231 0.00606 0.02411 -0.24230 10 1PX 0.05852 0.29678 0.00649 0.00119 -0.07285 11 1PY 0.56911 0.06159 -0.03715 0.01687 -0.15057 12 1PZ 0.04724 0.29528 -0.00641 0.00448 -0.06983 13 4 C 1S 0.14338 0.07202 -0.00639 0.02417 -0.24168 14 1PX -0.05584 0.29664 -0.00677 0.00118 -0.07175 15 1PY 0.56932 -0.06300 -0.03687 -0.01765 0.15086 16 1PZ -0.04744 0.29507 0.00625 0.00469 -0.06952 17 5 H 1S 0.24690 0.04552 0.02674 -0.02794 0.29820 18 6 H 1S -0.24693 0.04561 -0.02642 -0.02858 0.29801 19 7 H 1S -0.11077 0.31070 0.01460 -0.02066 0.16615 20 8 H 1S 0.11084 0.31077 -0.01446 -0.02096 0.16610 21 9 H 1S -0.07528 -0.20579 0.01933 0.03880 -0.28628 22 10 H 1S 0.07517 -0.20589 -0.01988 0.03857 -0.28603 23 11 C 1S 0.01091 0.00312 0.20546 -0.02315 0.01634 24 1PX -0.00015 -0.01145 -0.06500 -0.17284 -0.00058 25 1PY 0.02358 -0.00172 0.62738 0.02775 -0.01606 26 1PZ 0.00049 -0.00455 0.03012 -0.39893 -0.04779 27 12 H 1S 0.00324 -0.00747 0.16996 -0.36406 -0.06345 28 13 H 1S 0.00905 0.00543 0.16159 0.41394 0.02801 29 14 C 1S -0.01087 0.00309 -0.20489 -0.02675 0.01620 30 1PX 0.00027 -0.01139 0.07116 -0.17149 -0.00044 31 1PY 0.02361 0.00202 0.62756 -0.01492 0.01643 32 1PZ -0.00048 -0.00453 -0.02193 -0.39963 -0.04776 33 15 H 1S -0.00907 0.00530 -0.16927 0.41088 0.02796 34 16 H 1S -0.00331 -0.00752 -0.16334 -0.36730 -0.06349 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21358 0.16665 0.39955 0.00834 -0.18673 2 1PX 0.23225 0.01978 0.04572 -0.01079 -0.05007 3 1PY -0.03949 0.11582 -0.14267 -0.01536 0.36999 4 1PZ 0.34121 0.15101 0.14482 0.01118 0.00761 5 2 C 1S 0.21331 -0.16692 0.39966 -0.00816 0.18644 6 1PX -0.23192 -0.01926 0.04618 0.01077 0.05161 7 1PY -0.03796 0.11574 0.14288 -0.01525 0.36956 8 1PZ -0.34133 -0.15147 0.14474 -0.01111 -0.00791 9 3 C 1S -0.35213 0.34004 -0.00595 -0.07384 0.15144 10 1PX -0.24855 -0.13177 -0.05838 0.04263 0.07798 11 1PY -0.03050 -0.05517 -0.03317 -0.00492 -0.28464 12 1PZ -0.17379 -0.15567 -0.08060 0.07050 0.10171 13 4 C 1S 0.35254 -0.34026 -0.00644 0.07381 -0.15150 14 1PX 0.24871 0.13163 -0.05817 -0.04264 -0.07931 15 1PY -0.03181 -0.05555 0.03309 -0.00471 -0.28432 16 1PZ 0.17399 0.15576 -0.08036 -0.07046 -0.10151 17 5 H 1S 0.14833 0.00152 -0.38436 -0.00017 0.43443 18 6 H 1S -0.14881 -0.00130 -0.38467 -0.00009 -0.43405 19 7 H 1S 0.04827 -0.39960 -0.05201 0.11445 0.11026 20 8 H 1S -0.04837 0.39989 -0.05160 -0.11437 -0.11019 21 9 H 1S -0.20115 -0.31395 -0.32116 0.00308 0.02477 22 10 H 1S 0.20147 0.31439 -0.32105 -0.00319 -0.02454 23 11 C 1S -0.00714 0.08916 0.09912 0.47079 -0.02689 24 1PX -0.01915 0.03856 0.02231 0.13191 0.00486 25 1PY -0.00757 0.02373 -0.06806 0.03061 -0.04031 26 1PZ 0.00292 0.01457 -0.01947 0.06229 0.02907 27 12 H 1S 0.00457 -0.03605 -0.10341 -0.25313 0.01890 28 13 H 1S 0.00298 -0.07178 -0.07829 -0.40770 -0.02315 29 14 C 1S 0.00710 -0.08914 0.09939 -0.47070 0.02691 30 1PX 0.01923 -0.03847 0.02263 -0.13188 -0.00500 31 1PY -0.00770 0.02394 0.06783 0.03141 -0.04023 32 1PZ -0.00257 -0.01451 -0.01968 -0.06237 -0.02905 33 15 H 1S -0.00326 0.07176 -0.07820 0.40772 0.02305 34 16 H 1S -0.00420 0.03604 -0.10374 0.25295 -0.01884 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S 0.09240 0.00245 0.10153 -0.31180 2 1PX -0.12709 -0.00410 0.04635 -0.02393 3 1PY -0.14306 0.02439 0.01105 -0.08967 4 1PZ -0.22861 0.01098 0.05683 -0.17364 5 2 C 1S 0.09247 0.00000 0.10191 0.31152 6 1PX -0.12627 0.00517 0.04623 0.02326 7 1PY 0.14343 0.02428 -0.01170 -0.08961 8 1PZ -0.22867 -0.00986 0.05730 0.17358 9 3 C 1S -0.29828 0.01274 0.01770 0.06277 10 1PX 0.06753 0.00985 -0.03875 -0.19777 11 1PY -0.24352 -0.02360 0.01541 0.05246 12 1PZ 0.12835 0.01371 -0.02904 -0.26123 13 4 C 1S -0.29808 -0.01251 0.01773 -0.06277 14 1PX 0.06864 -0.01079 -0.03838 0.19819 15 1PY 0.24335 -0.02374 -0.01474 0.05169 16 1PZ 0.12804 -0.01431 -0.02839 0.26119 17 5 H 1S -0.19922 0.02346 -0.06170 0.10426 18 6 H 1S -0.19920 -0.02514 -0.06143 -0.10413 19 7 H 1S 0.39649 0.01047 -0.05185 -0.28369 20 8 H 1S 0.39624 -0.01142 -0.05117 0.28375 21 9 H 1S 0.17205 -0.01739 -0.12817 0.38459 22 10 H 1S 0.17185 0.01460 -0.12888 -0.38425 23 11 C 1S -0.04536 0.10378 -0.36018 0.06499 24 1PX -0.00369 -0.16464 -0.04975 -0.01039 25 1PY 0.03339 0.00887 0.27300 -0.01635 26 1PZ 0.00761 -0.45066 0.05244 0.00103 27 12 H 1S 0.04598 -0.42240 0.37866 -0.05696 28 13 H 1S 0.04102 0.27463 0.32844 -0.05614 29 14 C 1S -0.04517 -0.11134 -0.35812 -0.06461 30 1PX -0.00391 0.16341 -0.05464 0.01037 31 1PY -0.03332 0.00173 -0.27277 -0.01609 32 1PZ 0.00735 0.45160 0.04254 -0.00112 33 15 H 1S 0.04101 -0.26755 0.33426 0.05577 34 16 H 1S 0.04566 0.43016 0.36972 0.05656 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03111 0.98527 3 1PY -0.03056 0.00319 1.08815 4 1PZ 0.03544 0.02449 0.04788 1.07116 5 2 C 1S -0.03375 -0.04143 -0.02935 0.01853 1.12398 6 1PX -0.04131 -0.22926 -0.07161 0.12807 0.03124 7 1PY 0.02955 0.07278 0.02693 -0.04493 0.03043 8 1PZ 0.01848 0.12794 0.04423 -0.11518 0.03543 9 3 C 1S -0.00277 0.00237 -0.01312 -0.00890 0.29851 10 1PX 0.00711 0.00220 0.01881 0.01476 0.36464 11 1PY 0.00746 -0.02561 0.01554 -0.00073 0.23807 12 1PZ -0.01580 0.02080 -0.00120 -0.01491 0.25170 13 4 C 1S 0.29854 -0.33353 0.25679 -0.27028 -0.00276 14 1PX 0.36359 0.19750 0.34335 -0.51647 0.00707 15 1PY -0.23963 0.30589 -0.06794 0.18186 -0.00750 16 1PZ 0.25175 -0.62753 0.12912 0.07737 -0.01581 17 5 H 1S 0.55289 0.07089 -0.80692 -0.10534 0.01342 18 6 H 1S 0.01343 0.01324 0.00993 -0.00218 0.55287 19 7 H 1S 0.03982 -0.05909 0.02680 -0.01997 -0.01270 20 8 H 1S -0.01270 0.01420 -0.00704 0.02010 0.03983 21 9 H 1S 0.55216 0.24803 0.30626 0.70739 0.00453 22 10 H 1S 0.00452 0.00089 0.01640 0.00241 0.55216 23 11 C 1S 0.01367 0.10894 0.04793 -0.06673 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0.99321 12 1PZ -0.02304 1.05073 13 4 C 1S -0.48752 0.03100 1.10056 14 1PX 0.01117 -0.24228 -0.05286 1.00965 15 1PY -0.64802 0.01731 -0.02888 0.02690 0.99297 16 1PZ -0.01572 0.31149 -0.03459 0.00532 0.02304 17 5 H 1S -0.06703 0.00974 -0.01343 -0.01603 0.00256 18 6 H 1S -0.00248 -0.00265 0.04891 -0.00291 0.06705 19 7 H 1S 0.38090 -0.56426 -0.01954 0.00762 -0.01996 20 8 H 1S 0.01993 -0.01000 0.56720 -0.42659 -0.37924 21 9 H 1S 0.01699 -0.03438 0.00167 -0.02989 0.00614 22 10 H 1S -0.00600 0.00068 -0.01652 0.03876 -0.01718 23 11 C 1S 0.00588 0.02945 -0.00181 -0.02101 -0.00423 24 1PX -0.02375 -0.17262 0.00221 -0.00766 0.00051 25 1PY -0.00581 -0.02425 0.00067 0.02389 0.00593 26 1PZ 0.01131 0.06743 0.00572 -0.00273 -0.00784 27 12 H 1S 0.00098 -0.00104 0.00072 -0.02818 -0.00421 28 13 H 1S -0.00214 -0.00717 0.00800 -0.03164 -0.00786 29 14 C 1S 0.00434 0.02368 -0.00624 -0.03931 -0.00569 30 1PX -0.00045 0.01324 0.01330 0.21601 0.02263 31 1PY 0.00604 0.02093 -0.00015 -0.02975 -0.00574 32 1PZ 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16 H 1S -0.00102 -0.00233 0.00620 0.00669 0.00308 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.04885 0.85080 23 11 C 1S 0.00533 -0.00850 1.11903 24 1PX -0.02231 0.05388 0.01101 1.02280 25 1PY 0.00140 0.00723 -0.05840 -0.00968 1.02279 26 1PZ 0.01242 -0.01927 -0.00613 0.03907 0.00802 27 12 H 1S 0.00104 0.00253 0.55446 -0.14554 -0.39571 28 13 H 1S 0.00613 0.00584 0.55476 0.38285 -0.39994 29 14 C 1S -0.00850 0.00532 0.30556 -0.07282 0.49446 30 1PX 0.05380 -0.02226 -0.07504 0.66176 0.04883 31 1PY -0.00745 -0.00129 -0.49419 -0.05468 -0.64641 32 1PZ -0.01922 0.01237 0.02990 -0.22478 -0.02012 33 15 H 1S 0.00586 0.00611 -0.00970 0.01898 -0.01504 34 16 H 1S 0.00253 0.00103 -0.00745 0.01683 -0.01206 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S -0.69533 0.85614 28 13 H 1S 0.59488 -0.01060 0.86254 29 14 C 1S 0.03063 -0.00744 -0.00972 1.11901 30 1PX -0.22476 0.01683 0.01902 0.01125 1.02290 31 1PY 0.02004 0.01199 0.01499 0.05836 0.00964 32 1PZ 0.19353 0.00268 -0.01894 -0.00603 0.03895 33 15 H 1S -0.01898 0.07693 -0.02605 0.55473 0.38468 34 16 H 1S 0.00262 -0.02616 0.07690 0.55445 -0.14331 31 32 33 34 31 1PY 1.02272 32 1PZ -0.00830 1.11575 33 15 H 1S 0.39728 0.59552 0.86255 34 16 H 1S 0.39731 -0.69486 -0.01060 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98527 3 1PY 0.00000 0.00000 1.08815 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 1PX 0.98511 7 1PY 0.00000 1.08811 8 1PZ 0.00000 0.00000 1.07118 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00948 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 1PY 0.99321 12 1PZ 0.00000 1.05073 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00965 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99297 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 1PZ 1.05064 17 5 H 1S 0.00000 0.86533 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86249 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 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 0.85078 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11903 24 1PX 0.00000 0.00000 0.00000 1.02280 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02279 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 1.11569 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02290 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 1.02272 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98527 3 1PY 1.08815 4 1PZ 1.07116 5 2 C 1S 1.12398 6 1PX 0.98511 7 1PY 1.08811 8 1PZ 1.07118 9 3 C 1S 1.10057 10 1PX 1.00948 11 1PY 0.99321 12 1PZ 1.05073 13 4 C 1S 1.10056 14 1PX 1.00965 15 1PY 0.99297 16 1PZ 1.05064 17 5 H 1S 0.86533 18 6 H 1S 0.86534 19 7 H 1S 0.86249 20 8 H 1S 0.86250 21 9 H 1S 0.85078 22 10 H 1S 0.85080 23 11 C 1S 1.11903 24 1PX 1.02280 25 1PY 1.02279 26 1PZ 1.11569 27 12 H 1S 0.85614 28 13 H 1S 0.86254 29 14 C 1S 1.11901 30 1PX 1.02290 31 1PY 1.02272 32 1PZ 1.11575 33 15 H 1S 0.86255 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268388 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153980 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153811 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865328 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865342 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862500 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850776 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280308 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856137 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.862539 0.000000 0.000000 0.000000 14 C 0.000000 4.280378 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856125 Mulliken charges: 1 1 C -0.268544 2 C -0.268388 3 C -0.153980 4 C -0.153811 5 H 0.134672 6 H 0.134658 7 H 0.137509 8 H 0.137500 9 H 0.149224 10 H 0.149200 11 C -0.280308 12 H 0.143863 13 H 0.137461 14 C -0.280378 15 H 0.137448 16 H 0.143875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015352 2 C 0.015470 3 C -0.016471 4 C -0.016312 11 C 0.001016 14 C 0.000946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0010 Z= 0.1477 Tot= 0.5517 N-N= 1.440470814690D+02 E-N=-2.461440303668D+02 KE=-2.102704849271D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057668 -1.075213 2 O -0.952667 -0.971427 3 O -0.926212 -0.941256 4 O -0.805972 -0.818329 5 O -0.751852 -0.777570 6 O -0.656491 -0.680198 7 O -0.619268 -0.613093 8 O -0.588274 -0.586500 9 O -0.530484 -0.499582 10 O -0.512340 -0.489800 11 O -0.501747 -0.505150 12 O -0.462261 -0.453794 13 O -0.461057 -0.480604 14 O -0.440247 -0.447731 15 O -0.429253 -0.457695 16 O -0.327549 -0.360852 17 O -0.325339 -0.354731 18 V 0.017310 -0.260071 19 V 0.030665 -0.254558 20 V 0.098256 -0.218323 21 V 0.184947 -0.168037 22 V 0.193649 -0.188130 23 V 0.209687 -0.151715 24 V 0.210101 -0.237051 25 V 0.216287 -0.211613 26 V 0.218220 -0.178909 27 V 0.224916 -0.243690 28 V 0.229007 -0.244547 29 V 0.234946 -0.245870 30 V 0.238250 -0.189007 31 V 0.239724 -0.207088 32 V 0.244456 -0.201745 33 V 0.244612 -0.228602 34 V 0.249276 -0.209648 Total kinetic energy from orbitals=-2.102704849271D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C6H10|LO915|13-Mar-2018|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Ex1TS2||0,1|C,-0.3989039778,-1.4073882196,0.50536365 21|C,-0.3769049164,1.4130715414,0.505481917|C,-1.254617239,0.715136117 6,-0.2985141927|C,-1.2658234751,-0.6958906096,-0.2983653627|H,-0.29264 78658,-2.4787020505,0.397988366|H,-0.2538365778,2.4825710913,0.3978329 925|H,-1.8285610713,1.2369023609,-1.0638430876|H,-1.8483914598,-1.2086 767773,-1.0632493906|H,-0.0896871267,-1.0395076971,1.4787314499|H,-0.0 744848466,1.0407172648,1.4793033739|C,1.4505562251,-0.7020703309,-0.23 96331461|H,1.2916317272,-1.2523165262,-1.1591735734|H,1.9654285286,-1. 2630099701,0.5302204222|C,1.4615426924,0.6796698786,-0.2385110936|H,1. 9853187913,1.2309246558,0.5323496509|H,1.3119825916,1.2338732709,-1.15 72629777||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD=8.466e- 009|RMSF=2.533e-005|Dipole=0.2085111,-0.0015629,0.0603022|PG=C01 [X(C6 H10)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:35:15 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS2.chk" ------ Ex1TS2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3989039778,-1.4073882196,0.5053636521 C,0,-0.3769049164,1.4130715414,0.505481917 C,0,-1.254617239,0.7151361176,-0.2985141927 C,0,-1.2658234751,-0.6958906096,-0.2983653627 H,0,-0.2926478658,-2.4787020505,0.397988366 H,0,-0.2538365778,2.4825710913,0.3978329925 H,0,-1.8285610713,1.2369023609,-1.0638430876 H,0,-1.8483914598,-1.2086767773,-1.0632493906 H,0,-0.0896871267,-1.0395076971,1.4787314499 H,0,-0.0744848466,1.0407172648,1.4793033739 C,0,1.4505562251,-0.7020703309,-0.2396331461 H,0,1.2916317272,-1.2523165262,-1.1591735734 H,0,1.9654285286,-1.2630099701,0.5302204222 C,0,1.4615426924,0.6796698786,-0.2385110936 H,0,1.9853187913,1.2309246558,0.5323496509 H,0,1.3119825916,1.2338732709,-1.1572629777 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.1145 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3322 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.2745 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.3325 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.9646 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 121.7718 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 99.9202 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 113.365 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 102.0862 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.9566 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 121.7638 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 99.939 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 113.368 calculate D2E/DX2 analytically ! ! A10 A(6,2,14) 102.0607 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 120.7165 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 120.1385 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 118.3402 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 120.7118 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 120.1412 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 118.3428 calculate D2E/DX2 analytically ! ! A17 A(1,9,13) 81.3814 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 90.0758 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 89.5761 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8859 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 117.0675 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.5885 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.213 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6482 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9092 calculate D2E/DX2 analytically ! ! A26 A(2,14,11) 109.889 calculate D2E/DX2 analytically ! ! A27 A(2,14,15) 89.6279 calculate D2E/DX2 analytically ! ! A28 A(2,14,16) 90.0533 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 98.6354 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 73.4676 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 117.0315 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.8979 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6484 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.211 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -170.2688 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.708 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 33.4343 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -157.0049 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,3) -59.6084 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,8) 109.9523 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,13) -122.722 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,13) 79.3331 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,12) -70.7398 calculate D2E/DX2 analytically ! ! D10 D(4,1,11,13) 175.0471 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,14) 52.1189 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,12) 54.1226 calculate D2E/DX2 analytically ! ! D13 D(5,1,11,13) -60.0904 calculate D2E/DX2 analytically ! ! D14 D(5,1,11,14) 176.9813 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 170.2752 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) 0.7181 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,4) -33.4652 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,7) 156.9777 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,4) 59.6364 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,7) -109.9207 calculate D2E/DX2 analytically ! ! D21 D(3,2,14,11) -52.0158 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) -174.9547 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) 70.8341 calculate D2E/DX2 analytically ! ! D24 D(6,2,14,11) -176.8675 calculate D2E/DX2 analytically ! ! D25 D(6,2,14,15) 60.1937 calculate D2E/DX2 analytically ! ! D26 D(6,2,14,16) -54.0175 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,1) -0.0279 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) -169.7725 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.7131 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.0315 calculate D2E/DX2 analytically ! ! D31 D(1,9,11,13) -123.3033 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,2) -0.0626 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,10) 26.1236 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 101.969 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -102.5086 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,2) -26.2296 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,10) -0.0433 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 75.8021 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -128.6755 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,2) 102.4095 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,10) 128.5958 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5588 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0364 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,2) -102.0322 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,10) -75.8459 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0005 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5219 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398904 -1.407388 0.505364 2 6 0 -0.376905 1.413072 0.505482 3 6 0 -1.254617 0.715136 -0.298514 4 6 0 -1.265823 -0.695891 -0.298365 5 1 0 -0.292648 -2.478702 0.397988 6 1 0 -0.253837 2.482571 0.397833 7 1 0 -1.828561 1.236902 -1.063843 8 1 0 -1.848391 -1.208677 -1.063249 9 1 0 -0.089687 -1.039508 1.478731 10 1 0 -0.074485 1.040717 1.479303 11 6 0 1.450556 -0.702070 -0.239633 12 1 0 1.291632 -1.252317 -1.159174 13 1 0 1.965429 -1.263010 0.530220 14 6 0 1.461543 0.679670 -0.238511 15 1 0 1.985319 1.230925 0.532350 16 1 0 1.311983 1.233873 -1.157263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820546 0.000000 3 C 2.425608 1.379820 0.000000 4 C 1.379768 2.425710 1.411071 0.000000 5 H 1.081912 3.894169 3.407507 2.147183 0.000000 6 H 3.894148 1.081926 2.147158 3.407555 4.961425 7 H 3.390959 2.145023 1.089670 2.153676 4.278048 8 H 2.145005 3.391129 2.153705 1.089671 2.483650 9 H 1.085540 2.654214 2.755801 2.158574 1.811209 10 H 2.654624 1.085557 2.158553 2.755939 3.688245 11 C 2.114946 2.892859 3.054489 2.717022 2.569386 12 H 2.377529 3.558003 3.330914 2.755209 2.537463 13 H 2.368867 3.556480 3.868922 3.383662 2.567937 14 C 2.893168 2.114543 2.717054 3.055205 3.668464 15 H 3.556113 2.369388 3.384311 3.869448 4.355286 16 H 3.559174 2.376799 2.755716 3.332683 4.333228 6 7 8 9 10 6 H 0.000000 7 H 2.483535 0.000000 8 H 4.278163 2.445660 0.000000 9 H 3.687862 3.830197 3.095695 0.000000 10 H 1.811267 3.095620 3.830286 2.080281 0.000000 11 C 3.667868 3.897634 3.437739 2.332164 2.884060 12 H 4.331527 3.992606 3.141791 2.985276 3.753111 13 H 4.355691 4.815076 4.133681 2.274451 3.220119 14 C 2.568640 3.437508 3.898937 2.882847 2.332514 15 H 2.568760 4.134434 4.816111 3.218097 2.275015 16 H 2.535618 3.141934 3.995354 3.752520 2.985144 11 12 13 14 15 11 C 0.000000 12 H 1.083320 0.000000 13 H 1.082784 1.818837 0.000000 14 C 1.381784 2.146872 2.149152 0.000000 15 H 2.149046 3.083657 2.494015 1.082797 0.000000 16 H 2.146887 2.486274 3.083670 1.083335 1.818841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382647 -1.409496 0.509819 2 6 0 -0.376549 1.411043 0.509556 3 6 0 -1.258679 0.708081 -0.285172 4 6 0 -1.261928 -0.702987 -0.284831 5 1 0 -0.271482 -2.480206 0.401395 6 1 0 -0.260646 2.481207 0.400568 7 1 0 -1.843533 1.226517 -1.044481 8 1 0 -1.849568 -1.219135 -1.043548 9 1 0 -0.065339 -1.039769 1.479878 10 1 0 -0.061860 1.040509 1.480179 11 6 0 1.454910 -0.693848 -0.254530 12 1 0 1.289475 -1.245085 -1.172328 13 1 0 1.980965 -1.251790 0.509922 14 6 0 1.458117 0.687932 -0.253598 15 1 0 1.986816 1.242218 0.511710 16 1 0 1.295828 1.241180 -1.170764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992351 3.8660767 2.4555587 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.723097818985 -2.663561229851 0.963419157621 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.711574849911 2.666484938317 0.962921734822 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.378558236347 1.338078442892 -0.538897814466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.384697707760 -1.328452596851 -0.538251963535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.513027005645 -4.686909791187 0.758527466193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.492549001600 4.688802097953 0.756963526374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.483772686841 2.317781449839 -1.973782304982 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.495177572980 -2.303831015526 -1.972020422501 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 H9 Shell 9 S 6 bf 21 - 21 -0.123473332276 -1.964877852994 2.796564157729 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 -0.116898220607 1.966277199744 2.797133414765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.749380667654 -1.311182572958 -0.480992860662 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 2.436754914036 -2.352869255615 -2.215378372956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.743480822238 -2.365539669738 0.963613813074 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.755442012150 1.300003778057 -0.479229908766 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.754537526674 2.347451189219 0.966991148415 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 2.448760156199 2.345491090671 -2.212422496199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470814690 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: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS2.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) = 0.112860264478 A.U. after 2 cycles NFock= 1 Conv=0.24D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.64D-07 Max=2.02D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.98D-08 Max=5.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46226 -0.46106 -0.44025 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34936 -0.08950 -0.47051 0.36874 0.04127 2 1PX -0.04125 0.11778 0.05599 0.05832 -0.16478 3 1PY 0.09856 -0.04007 0.01101 -0.08504 0.02340 4 1PZ -0.05783 0.03552 0.05753 0.12101 -0.05072 5 2 C 1S 0.34935 -0.08906 0.47065 0.36863 -0.04141 6 1PX -0.04165 0.11792 -0.05604 0.05866 0.16485 7 1PY -0.09837 0.03958 0.01123 0.08481 0.02274 8 1PZ -0.05782 0.03545 -0.05757 0.12101 0.05071 9 3 C 1S 0.42075 -0.30394 0.28795 -0.26962 -0.18317 10 1PX 0.08902 0.01606 0.08355 0.15033 0.01567 11 1PY -0.06871 0.06952 0.20446 0.20360 -0.12124 12 1PZ 0.05900 -0.01159 0.06467 0.17732 -0.00872 13 4 C 1S 0.42077 -0.30422 -0.28769 -0.26954 0.18332 14 1PX 0.08936 0.01565 -0.08268 0.14947 -0.01637 15 1PY 0.06833 -0.06941 0.20484 -0.20427 -0.12111 16 1PZ 0.05895 -0.01161 -0.06469 0.17739 0.00868 17 5 H 1S 0.12144 -0.01639 -0.22677 0.21655 -0.00735 18 6 H 1S 0.12145 -0.01617 0.22684 0.21648 0.00732 19 7 H 1S 0.13871 -0.12359 0.13524 -0.18306 -0.11907 20 8 H 1S 0.13871 -0.12372 -0.13513 -0.18301 0.11921 21 9 H 1S 0.16158 -0.00774 -0.17522 0.23631 -0.03410 22 10 H 1S 0.16154 -0.00764 0.17527 0.23628 0.03395 23 11 C 1S 0.27705 0.50609 -0.11960 -0.12820 -0.40895 24 1PX -0.04579 0.04516 0.03296 -0.05755 -0.03622 25 1PY 0.06295 0.14394 0.08504 -0.08301 0.27852 26 1PZ 0.01263 -0.00499 -0.01093 0.06219 0.00333 27 12 H 1S 0.11893 0.19657 -0.08215 -0.05954 -0.27190 28 13 H 1S 0.11323 0.21063 -0.07949 -0.01910 -0.28971 29 14 C 1S 0.27705 0.50621 0.11914 -0.12799 0.40901 30 1PX -0.04608 0.04447 -0.03269 -0.05722 0.03761 31 1PY -0.06276 -0.14406 0.08532 0.08334 0.27831 32 1PZ 0.01252 -0.00518 0.01094 0.06224 -0.00301 33 15 H 1S 0.11321 0.21072 0.07922 -0.01902 0.28969 34 16 H 1S 0.11893 0.19666 0.08203 -0.05936 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.23978 -0.06017 -0.00935 -0.00419 0.02870 2 1PX 0.14978 0.01638 0.08305 0.24103 0.00986 3 1PY -0.11943 0.34623 -0.09897 -0.04855 -0.04970 4 1PZ 0.25299 0.15522 0.15864 0.30666 0.14784 5 2 C 1S -0.23984 -0.06008 -0.00913 -0.00428 0.02887 6 1PX -0.15007 0.01479 0.08327 0.24109 0.00975 7 1PY -0.11892 -0.34621 0.09860 0.04774 0.04838 8 1PZ -0.25298 0.15549 0.15892 0.30667 0.14805 9 3 C 1S 0.28062 -0.00140 0.02501 -0.01991 -0.01972 10 1PX -0.07006 0.12954 -0.20773 -0.18707 -0.13993 11 1PY 0.16669 -0.29751 -0.03755 -0.28573 0.05546 12 1PZ -0.11749 0.23170 -0.13228 -0.16014 -0.07054 13 4 C 1S -0.28054 -0.00133 0.02509 -0.01990 -0.01983 14 1PX 0.07087 0.13093 -0.20766 -0.18575 -0.14072 15 1PY 0.16656 0.29699 0.03839 0.28651 -0.05491 16 1PZ 0.11729 0.23147 -0.13245 -0.16016 -0.07108 17 5 H 1S 0.18743 -0.26315 0.05776 0.03525 0.03439 18 6 H 1S -0.18744 -0.26311 0.05776 0.03528 0.03344 19 7 H 1S 0.25961 -0.24393 0.13826 0.04722 0.10196 20 8 H 1S -0.25958 -0.24385 0.13845 0.04718 0.10245 21 9 H 1S 0.24391 0.14804 0.10450 0.23686 0.10510 22 10 H 1S -0.24390 0.14812 0.10473 0.23674 0.10557 23 11 C 1S -0.14388 -0.01041 -0.00302 -0.02078 0.02204 24 1PX -0.03153 -0.00537 0.20012 -0.11043 -0.11434 25 1PY 0.09382 0.09560 -0.04547 -0.19050 0.56166 26 1PZ 0.04994 0.13636 0.42609 -0.22207 -0.02966 27 12 H 1S -0.12490 -0.11914 -0.24205 0.19874 -0.16995 28 13 H 1S -0.07762 0.02115 0.28216 -0.07451 -0.25528 29 14 C 1S 0.14383 -0.01034 -0.00308 -0.02078 0.02206 30 1PX 0.03214 -0.00578 0.20024 -0.10951 -0.11701 31 1PY 0.09358 -0.09571 0.04392 0.19134 -0.56108 32 1PZ -0.04952 0.13636 0.42619 -0.22188 -0.03024 33 15 H 1S 0.07774 0.02131 0.28214 -0.07457 -0.25516 34 16 H 1S 0.12466 -0.11920 -0.24207 0.19877 -0.17011 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46226 -0.46106 -0.44025 -0.42925 1 1 C 1S 0.05079 0.00696 0.05270 0.00579 0.01049 2 1PX -0.08607 0.31254 -0.11433 -0.07497 -0.10623 3 1PY 0.48488 -0.04725 -0.01108 -0.32978 -0.05640 4 1PZ 0.11756 -0.22687 -0.29421 -0.03768 -0.23673 5 2 C 1S -0.05071 0.00704 -0.05268 0.00570 -0.01052 6 1PX 0.08867 0.31311 0.11345 -0.07317 0.10610 7 1PY 0.48455 0.04514 -0.01171 0.33008 -0.05756 8 1PZ -0.11759 -0.22597 0.29491 -0.03712 0.23689 9 3 C 1S -0.06372 -0.02304 0.06556 0.04699 0.02026 10 1PX -0.14282 0.28420 -0.25127 -0.04336 -0.14711 11 1PY 0.00436 -0.18521 0.02632 -0.38707 -0.00471 12 1PZ -0.20161 -0.27632 -0.20658 0.19810 -0.13794 13 4 C 1S 0.06362 -0.02319 -0.06559 0.04690 -0.02036 14 1PX 0.14284 0.28526 0.25099 -0.04093 0.14737 15 1PY 0.00374 0.18378 0.02450 0.38738 -0.00605 16 1PZ 0.20099 -0.27636 0.20670 0.19841 0.13734 17 5 H 1S -0.34727 0.08501 0.05359 0.26978 0.06227 18 6 H 1S 0.34741 0.08453 -0.05394 0.26970 -0.06294 19 7 H 1S 0.12709 -0.05415 0.27274 -0.22222 0.16224 20 8 H 1S -0.12680 -0.05453 -0.27240 -0.22283 -0.16179 21 9 H 1S 0.18680 -0.09151 -0.20018 -0.15883 -0.18439 22 10 H 1S -0.18659 -0.09091 0.20058 -0.15824 0.18479 23 11 C 1S 0.02232 -0.01010 0.00114 0.00364 0.00036 24 1PX -0.00005 -0.30325 -0.11898 0.16860 0.15848 25 1PY -0.00272 0.03481 -0.00144 0.10821 -0.00161 26 1PZ 0.04572 0.18930 -0.27015 -0.04882 0.37565 27 12 H 1S -0.02491 -0.09143 0.20004 -0.03156 -0.27934 28 13 H 1S 0.03464 -0.02522 -0.20551 -0.00860 0.28230 29 14 C 1S -0.02232 -0.01003 -0.00109 0.00356 -0.00035 30 1PX -0.00055 -0.30329 0.11939 0.16788 -0.15860 31 1PY -0.00429 -0.03362 -0.00226 -0.10897 -0.00036 32 1PZ -0.04531 0.18989 0.26980 -0.04950 -0.37565 33 15 H 1S -0.03529 -0.02476 0.20554 -0.00904 -0.28237 34 16 H 1S 0.02415 -0.09198 -0.19980 -0.03113 0.27931 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05811 0.04363 0.08127 -0.01809 0.04915 2 1PX 0.46870 0.02880 0.47997 0.03115 0.34799 3 1PY 0.15936 0.03598 0.14347 -0.00625 0.09724 4 1PZ -0.26426 0.04629 -0.28404 -0.02211 -0.18011 5 2 C 1S -0.05689 0.04533 0.08125 0.01835 -0.04931 6 1PX -0.46706 0.04171 0.47952 -0.02932 -0.34785 7 1PY 0.16046 -0.04059 -0.14571 -0.00662 0.09902 8 1PZ 0.26497 0.03875 -0.28359 0.02103 0.17996 9 3 C 1S -0.00056 -0.00640 0.00429 -0.01678 -0.05365 10 1PX -0.20170 0.34468 -0.22942 0.34316 0.30380 11 1PY 0.03549 -0.02320 0.04792 -0.01007 -0.00370 12 1PZ 0.24987 -0.30010 0.20949 -0.29203 -0.29853 13 4 C 1S 0.00036 -0.00636 0.00423 0.01677 0.05367 14 1PX 0.21149 0.33863 -0.22840 -0.34392 -0.30359 15 1PY 0.03501 0.02046 -0.04674 -0.00851 -0.00215 16 1PZ -0.25838 -0.29310 0.20868 0.29298 0.29866 17 5 H 1S -0.04141 -0.00819 -0.00711 -0.00183 0.02124 18 6 H 1S 0.04115 -0.00927 -0.00711 0.00188 -0.02125 19 7 H 1S -0.05362 0.00735 0.03353 0.01109 0.00106 20 8 H 1S 0.05375 0.00597 0.03350 -0.01088 -0.00101 21 9 H 1S 0.00799 0.09698 -0.01182 -0.07275 -0.01726 22 10 H 1S -0.00519 0.09713 -0.01215 0.07273 0.01730 23 11 C 1S -0.02666 -0.07469 -0.04545 0.06994 -0.05839 24 1PX -0.21111 0.48061 0.21514 -0.48701 0.34846 25 1PY 0.02461 0.09861 0.04181 -0.06913 0.05551 26 1PZ 0.10632 -0.18741 -0.09128 0.19692 -0.14648 27 12 H 1S -0.07594 -0.02239 -0.04263 -0.03129 0.00191 28 13 H 1S -0.05234 -0.00942 -0.04850 -0.04311 -0.00079 29 14 C 1S 0.02453 -0.07547 -0.04522 -0.07019 0.05849 30 1PX 0.22462 0.47404 0.21299 0.48743 -0.34843 31 1PY 0.02081 -0.10126 -0.04245 -0.07135 0.05702 32 1PZ -0.11159 -0.18423 -0.09037 -0.19717 0.14645 33 15 H 1S 0.05194 -0.01077 -0.04858 0.04294 0.00084 34 16 H 1S 0.07540 -0.02460 -0.04287 0.03122 -0.00192 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03960 -0.14402 -0.02905 -0.01907 0.14528 2 1PX -0.12944 0.22017 0.00096 0.00916 -0.10808 3 1PY 0.22623 -0.08968 0.00221 -0.04001 0.40416 4 1PZ -0.02700 0.31171 -0.00547 -0.01824 0.08007 5 2 C 1S -0.03959 -0.14407 0.02940 -0.01835 0.14567 6 1PX 0.13053 0.22048 -0.00115 0.00922 -0.11040 7 1PY 0.22570 0.08886 0.00164 0.04006 -0.40377 8 1PZ 0.02707 0.31195 0.00566 -0.01840 0.07976 9 3 C 1S -0.14335 0.07231 0.00606 0.02411 -0.24230 10 1PX 0.05852 0.29678 0.00649 0.00119 -0.07285 11 1PY 0.56911 0.06159 -0.03715 0.01687 -0.15057 12 1PZ 0.04724 0.29528 -0.00641 0.00448 -0.06983 13 4 C 1S 0.14338 0.07202 -0.00639 0.02417 -0.24168 14 1PX -0.05584 0.29664 -0.00677 0.00118 -0.07175 15 1PY 0.56932 -0.06300 -0.03687 -0.01765 0.15086 16 1PZ -0.04744 0.29507 0.00625 0.00469 -0.06952 17 5 H 1S 0.24690 0.04552 0.02674 -0.02794 0.29820 18 6 H 1S -0.24693 0.04561 -0.02642 -0.02858 0.29801 19 7 H 1S -0.11077 0.31070 0.01460 -0.02066 0.16615 20 8 H 1S 0.11084 0.31077 -0.01446 -0.02096 0.16610 21 9 H 1S -0.07528 -0.20579 0.01933 0.03880 -0.28628 22 10 H 1S 0.07517 -0.20589 -0.01988 0.03857 -0.28603 23 11 C 1S 0.01091 0.00312 0.20546 -0.02315 0.01634 24 1PX -0.00015 -0.01145 -0.06500 -0.17284 -0.00058 25 1PY 0.02358 -0.00172 0.62738 0.02775 -0.01606 26 1PZ 0.00049 -0.00455 0.03012 -0.39893 -0.04779 27 12 H 1S 0.00324 -0.00747 0.16996 -0.36406 -0.06345 28 13 H 1S 0.00905 0.00543 0.16159 0.41394 0.02801 29 14 C 1S -0.01087 0.00309 -0.20489 -0.02675 0.01620 30 1PX 0.00027 -0.01139 0.07116 -0.17149 -0.00044 31 1PY 0.02361 0.00202 0.62756 -0.01492 0.01643 32 1PZ -0.00048 -0.00453 -0.02193 -0.39963 -0.04776 33 15 H 1S -0.00907 0.00530 -0.16927 0.41088 0.02796 34 16 H 1S -0.00331 -0.00752 -0.16334 -0.36730 -0.06349 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21358 0.16665 0.39955 0.00834 -0.18673 2 1PX 0.23225 0.01978 0.04572 -0.01079 -0.05007 3 1PY -0.03949 0.11582 -0.14267 -0.01536 0.36999 4 1PZ 0.34121 0.15101 0.14482 0.01118 0.00761 5 2 C 1S 0.21331 -0.16692 0.39966 -0.00816 0.18644 6 1PX -0.23192 -0.01926 0.04618 0.01077 0.05161 7 1PY -0.03796 0.11574 0.14288 -0.01525 0.36956 8 1PZ -0.34133 -0.15147 0.14474 -0.01111 -0.00791 9 3 C 1S -0.35213 0.34004 -0.00595 -0.07384 0.15144 10 1PX -0.24855 -0.13177 -0.05838 0.04263 0.07798 11 1PY -0.03050 -0.05517 -0.03317 -0.00492 -0.28464 12 1PZ -0.17379 -0.15567 -0.08060 0.07050 0.10171 13 4 C 1S 0.35254 -0.34026 -0.00644 0.07381 -0.15150 14 1PX 0.24871 0.13163 -0.05817 -0.04264 -0.07931 15 1PY -0.03181 -0.05555 0.03309 -0.00471 -0.28432 16 1PZ 0.17399 0.15576 -0.08036 -0.07046 -0.10151 17 5 H 1S 0.14833 0.00152 -0.38436 -0.00017 0.43443 18 6 H 1S -0.14881 -0.00130 -0.38467 -0.00009 -0.43405 19 7 H 1S 0.04827 -0.39960 -0.05201 0.11445 0.11026 20 8 H 1S -0.04837 0.39989 -0.05160 -0.11437 -0.11019 21 9 H 1S -0.20115 -0.31395 -0.32116 0.00308 0.02477 22 10 H 1S 0.20147 0.31439 -0.32105 -0.00319 -0.02454 23 11 C 1S -0.00714 0.08916 0.09912 0.47079 -0.02689 24 1PX -0.01915 0.03856 0.02231 0.13191 0.00486 25 1PY -0.00757 0.02373 -0.06806 0.03061 -0.04031 26 1PZ 0.00292 0.01457 -0.01947 0.06229 0.02907 27 12 H 1S 0.00457 -0.03605 -0.10341 -0.25313 0.01890 28 13 H 1S 0.00298 -0.07178 -0.07829 -0.40770 -0.02315 29 14 C 1S 0.00710 -0.08914 0.09939 -0.47070 0.02691 30 1PX 0.01923 -0.03847 0.02263 -0.13188 -0.00500 31 1PY -0.00770 0.02394 0.06783 0.03141 -0.04023 32 1PZ -0.00257 -0.01451 -0.01968 -0.06237 -0.02905 33 15 H 1S -0.00326 0.07176 -0.07820 0.40772 0.02305 34 16 H 1S -0.00420 0.03604 -0.10374 0.25295 -0.01884 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S 0.09240 0.00245 0.10153 -0.31180 2 1PX -0.12709 -0.00410 0.04635 -0.02393 3 1PY -0.14306 0.02439 0.01105 -0.08967 4 1PZ -0.22861 0.01098 0.05683 -0.17364 5 2 C 1S 0.09247 0.00000 0.10191 0.31152 6 1PX -0.12627 0.00517 0.04623 0.02326 7 1PY 0.14343 0.02428 -0.01170 -0.08961 8 1PZ -0.22867 -0.00986 0.05730 0.17358 9 3 C 1S -0.29828 0.01274 0.01770 0.06277 10 1PX 0.06753 0.00985 -0.03875 -0.19777 11 1PY -0.24352 -0.02360 0.01541 0.05246 12 1PZ 0.12835 0.01371 -0.02904 -0.26123 13 4 C 1S -0.29808 -0.01251 0.01773 -0.06277 14 1PX 0.06864 -0.01079 -0.03838 0.19819 15 1PY 0.24335 -0.02374 -0.01474 0.05169 16 1PZ 0.12804 -0.01431 -0.02839 0.26119 17 5 H 1S -0.19922 0.02346 -0.06170 0.10426 18 6 H 1S -0.19920 -0.02514 -0.06143 -0.10413 19 7 H 1S 0.39649 0.01047 -0.05185 -0.28369 20 8 H 1S 0.39624 -0.01142 -0.05117 0.28375 21 9 H 1S 0.17205 -0.01738 -0.12817 0.38459 22 10 H 1S 0.17185 0.01460 -0.12888 -0.38425 23 11 C 1S -0.04536 0.10378 -0.36018 0.06499 24 1PX -0.00369 -0.16464 -0.04975 -0.01039 25 1PY 0.03339 0.00887 0.27300 -0.01635 26 1PZ 0.00761 -0.45066 0.05244 0.00103 27 12 H 1S 0.04598 -0.42240 0.37866 -0.05696 28 13 H 1S 0.04102 0.27462 0.32844 -0.05614 29 14 C 1S -0.04517 -0.11134 -0.35812 -0.06461 30 1PX -0.00391 0.16341 -0.05464 0.01037 31 1PY -0.03332 0.00173 -0.27277 -0.01609 32 1PZ 0.00735 0.45160 0.04254 -0.00112 33 15 H 1S 0.04101 -0.26755 0.33426 0.05577 34 16 H 1S 0.04566 0.43016 0.36973 0.05656 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03111 0.98527 3 1PY -0.03056 0.00319 1.08815 4 1PZ 0.03544 0.02449 0.04788 1.07116 5 2 C 1S -0.03375 -0.04143 -0.02935 0.01853 1.12398 6 1PX -0.04131 -0.22926 -0.07161 0.12807 0.03124 7 1PY 0.02955 0.07278 0.02693 -0.04493 0.03043 8 1PZ 0.01848 0.12794 0.04423 -0.11518 0.03543 9 3 C 1S -0.00277 0.00237 -0.01312 -0.00890 0.29851 10 1PX 0.00711 0.00220 0.01881 0.01476 0.36464 11 1PY 0.00746 -0.02561 0.01554 -0.00073 0.23807 12 1PZ -0.01580 0.02080 -0.00120 -0.01491 0.25170 13 4 C 1S 0.29854 -0.33353 0.25679 -0.27028 -0.00276 14 1PX 0.36359 0.19750 0.34335 -0.51647 0.00707 15 1PY -0.23963 0.30589 -0.06794 0.18186 -0.00750 16 1PZ 0.25175 -0.62753 0.12912 0.07737 -0.01581 17 5 H 1S 0.55289 0.07089 -0.80692 -0.10534 0.01342 18 6 H 1S 0.01343 0.01324 0.00993 -0.00218 0.55287 19 7 H 1S 0.03982 -0.05909 0.02680 -0.01997 -0.01270 20 8 H 1S -0.01270 0.01420 -0.00704 0.02010 0.03983 21 9 H 1S 0.55216 0.24803 0.30626 0.70739 0.00453 22 10 H 1S 0.00452 0.00089 0.01640 0.00241 0.55216 23 11 C 1S 0.01367 0.10894 0.04793 -0.06673 -0.00426 24 1PX -0.13447 -0.40004 -0.14807 0.22231 0.03246 25 1PY -0.01911 -0.08489 -0.01679 0.04948 0.00085 26 1PZ 0.04800 0.17389 0.05756 -0.09444 -0.01398 27 12 H 1S 0.00668 0.01389 0.00269 -0.01079 0.00880 28 13 H 1S -0.00043 0.02495 0.00033 -0.01257 0.00897 29 14 C 1S -0.00428 0.00868 -0.00411 -0.01258 0.01373 30 1PX 0.03245 0.00876 0.00742 0.01815 -0.13451 31 1PY -0.00098 0.02249 0.01010 -0.01460 0.01971 32 1PZ -0.01400 -0.00309 -0.00283 -0.00978 0.04802 33 15 H 1S 0.00895 0.03437 0.01407 -0.02080 -0.00045 34 16 H 1S 0.00883 0.03347 0.01335 -0.01846 0.00668 6 7 8 9 10 6 1PX 0.98511 7 1PY -0.00269 1.08811 8 1PZ 0.02427 -0.04798 1.07118 9 3 C 1S -0.33456 -0.25543 -0.27032 1.10057 10 1PX 0.19507 -0.34481 -0.51698 -0.05271 1.00948 11 1PY -0.30734 -0.06516 -0.17959 0.02911 -0.02698 12 1PZ -0.62784 -0.12636 0.07684 -0.03461 0.00516 13 4 C 1S 0.00245 0.01310 -0.00891 0.28491 -0.01769 14 1PX 0.00224 -0.01871 0.01478 -0.01545 0.36968 15 1PY 0.02569 0.01552 0.00066 0.48763 -0.01597 16 1PZ 0.02075 0.00109 -0.01487 0.03078 -0.24250 17 5 H 1S 0.01320 -0.00998 -0.00218 0.04892 -0.00324 18 6 H 1S 0.07449 0.80656 -0.10574 -0.01343 -0.01606 19 7 H 1S 0.01421 0.00699 0.02010 0.56720 -0.42458 20 8 H 1S -0.05913 -0.02657 -0.02005 -0.01954 0.00769 21 9 H 1S 0.00082 -0.01641 0.00244 -0.01653 0.03884 22 10 H 1S 0.24605 -0.30693 0.70779 0.00167 -0.02994 23 11 C 1S 0.00870 0.00406 -0.01253 -0.00624 -0.03929 24 1PX 0.00859 -0.00736 0.01823 0.01327 0.21624 25 1PY -0.02250 0.01024 0.01451 0.00009 0.02883 26 1PZ -0.00301 0.00282 -0.00981 -0.00547 -0.08631 27 12 H 1S 0.03332 -0.01346 -0.01838 0.00161 0.00248 28 13 H 1S 0.03439 -0.01426 -0.02080 0.00204 0.00862 29 14 C 1S 0.10892 -0.04850 -0.06668 -0.00181 -0.02103 30 1PX -0.39930 0.14990 0.22177 0.00222 -0.00769 31 1PY 0.08659 -0.01783 -0.05034 -0.00069 -0.02387 32 1PZ 0.17361 -0.05829 -0.09419 0.00571 -0.00269 33 15 H 1S 0.02487 -0.00045 -0.01252 0.00802 -0.03156 34 16 H 1S 0.01395 -0.00275 -0.01084 0.00072 -0.02828 11 12 13 14 15 11 1PY 0.99321 12 1PZ -0.02304 1.05073 13 4 C 1S -0.48752 0.03100 1.10056 14 1PX 0.01117 -0.24228 -0.05286 1.00965 15 1PY -0.64802 0.01731 -0.02888 0.02690 0.99297 16 1PZ -0.01572 0.31149 -0.03459 0.00532 0.02304 17 5 H 1S -0.06703 0.00974 -0.01343 -0.01603 0.00256 18 6 H 1S -0.00248 -0.00265 0.04891 -0.00291 0.06705 19 7 H 1S 0.38090 -0.56426 -0.01954 0.00762 -0.01996 20 8 H 1S 0.01993 -0.01000 0.56720 -0.42659 -0.37924 21 9 H 1S 0.01699 -0.03438 0.00167 -0.02989 0.00614 22 10 H 1S -0.00600 0.00068 -0.01652 0.03876 -0.01718 23 11 C 1S 0.00588 0.02945 -0.00181 -0.02101 -0.00423 24 1PX -0.02375 -0.17262 0.00221 -0.00766 0.00051 25 1PY -0.00581 -0.02425 0.00067 0.02389 0.00593 26 1PZ 0.01131 0.06743 0.00572 -0.00273 -0.00784 27 12 H 1S 0.00098 -0.00104 0.00072 -0.02818 -0.00421 28 13 H 1S -0.00214 -0.00717 0.00800 -0.03164 -0.00786 29 14 C 1S 0.00434 0.02368 -0.00624 -0.03931 -0.00569 30 1PX -0.00045 0.01324 0.01330 0.21601 0.02263 31 1PY 0.00604 0.02093 -0.00015 -0.02975 -0.00574 32 1PZ 0.00784 0.00322 -0.00548 -0.08622 -0.01086 33 15 H 1S 0.00803 0.03350 0.00203 0.00865 0.00210 34 16 H 1S 0.00437 0.02083 0.00161 0.00246 -0.00099 16 17 18 19 20 16 1PZ 1.05064 17 5 H 1S -0.00266 0.86533 18 6 H 1S 0.00968 0.00219 0.86534 19 7 H 1S -0.01002 -0.01274 -0.01991 0.86249 20 8 H 1S -0.56387 -0.01991 -0.01274 -0.01510 0.86250 21 9 H 1S 0.00066 -0.00634 0.00060 0.00759 0.07759 22 10 H 1S -0.03439 0.00059 -0.00635 0.07758 0.00758 23 11 C 1S 0.02369 -0.00498 0.00903 0.00346 0.00419 24 1PX 0.01317 0.00257 0.00549 -0.00328 -0.02526 25 1PY -0.02100 -0.00105 0.01366 -0.00006 -0.00136 26 1PZ 0.00325 -0.00027 -0.00214 0.00160 0.00859 27 12 H 1S 0.02075 0.00618 -0.00232 0.00308 0.00670 28 13 H 1S 0.03354 0.00682 -0.00197 0.00247 0.00015 29 14 C 1S 0.02948 0.00903 -0.00498 0.00421 0.00346 30 1PX -0.17249 0.00537 0.00256 -0.02531 -0.00329 31 1PY 0.02498 -0.01367 0.00105 0.00147 0.00007 32 1PZ 0.06739 -0.00214 -0.00023 0.00860 0.00160 33 15 H 1S -0.00719 -0.00197 0.00680 0.00014 0.00246 34 16 H 1S -0.00102 -0.00233 0.00620 0.00669 0.00308 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.04885 0.85080 23 11 C 1S 0.00533 -0.00850 1.11903 24 1PX -0.02231 0.05388 0.01101 1.02280 25 1PY 0.00140 0.00723 -0.05840 -0.00968 1.02279 26 1PZ 0.01242 -0.01927 -0.00613 0.03907 0.00802 27 12 H 1S 0.00104 0.00253 0.55446 -0.14554 -0.39571 28 13 H 1S 0.00613 0.00584 0.55476 0.38285 -0.39994 29 14 C 1S -0.00850 0.00532 0.30556 -0.07282 0.49446 30 1PX 0.05380 -0.02226 -0.07504 0.66176 0.04883 31 1PY -0.00745 -0.00129 -0.49419 -0.05468 -0.64641 32 1PZ -0.01922 0.01237 0.02990 -0.22478 -0.02012 33 15 H 1S 0.00586 0.00611 -0.00970 0.01898 -0.01504 34 16 H 1S 0.00253 0.00103 -0.00745 0.01683 -0.01206 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S -0.69533 0.85614 28 13 H 1S 0.59488 -0.01060 0.86254 29 14 C 1S 0.03063 -0.00744 -0.00972 1.11901 30 1PX -0.22476 0.01683 0.01902 0.01125 1.02290 31 1PY 0.02004 0.01199 0.01499 0.05836 0.00964 32 1PZ 0.19353 0.00268 -0.01894 -0.00603 0.03895 33 15 H 1S -0.01898 0.07693 -0.02605 0.55473 0.38468 34 16 H 1S 0.00262 -0.02616 0.07690 0.55445 -0.14331 31 32 33 34 31 1PY 1.02272 32 1PZ -0.00830 1.11575 33 15 H 1S 0.39728 0.59552 0.86255 34 16 H 1S 0.39731 -0.69486 -0.01060 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98527 3 1PY 0.00000 0.00000 1.08815 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 1PX 0.98511 7 1PY 0.00000 1.08811 8 1PZ 0.00000 0.00000 1.07118 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00948 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 1PY 0.99321 12 1PZ 0.00000 1.05073 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00965 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99297 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 1PZ 1.05064 17 5 H 1S 0.00000 0.86533 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86249 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 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 0.85078 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11903 24 1PX 0.00000 0.00000 0.00000 1.02280 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02279 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 1.11569 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02290 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 1.02272 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98527 3 1PY 1.08815 4 1PZ 1.07116 5 2 C 1S 1.12398 6 1PX 0.98511 7 1PY 1.08811 8 1PZ 1.07118 9 3 C 1S 1.10057 10 1PX 1.00948 11 1PY 0.99321 12 1PZ 1.05073 13 4 C 1S 1.10056 14 1PX 1.00965 15 1PY 0.99297 16 1PZ 1.05064 17 5 H 1S 0.86533 18 6 H 1S 0.86534 19 7 H 1S 0.86249 20 8 H 1S 0.86250 21 9 H 1S 0.85078 22 10 H 1S 0.85080 23 11 C 1S 1.11903 24 1PX 1.02280 25 1PY 1.02279 26 1PZ 1.11569 27 12 H 1S 0.85614 28 13 H 1S 0.86254 29 14 C 1S 1.11901 30 1PX 1.02290 31 1PY 1.02272 32 1PZ 1.11575 33 15 H 1S 0.86255 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268388 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153981 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153811 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865328 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865342 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862500 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850776 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280308 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856137 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.862539 0.000000 0.000000 0.000000 14 C 0.000000 4.280378 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856125 Mulliken charges: 1 1 C -0.268544 2 C -0.268388 3 C -0.153981 4 C -0.153811 5 H 0.134672 6 H 0.134658 7 H 0.137509 8 H 0.137500 9 H 0.149224 10 H 0.149200 11 C -0.280308 12 H 0.143863 13 H 0.137461 14 C -0.280378 15 H 0.137448 16 H 0.143875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015352 2 C 0.015470 3 C -0.016471 4 C -0.016312 11 C 0.001016 14 C 0.000945 APT charges: 1 1 C -0.219968 2 C -0.219618 3 C -0.194592 4 C -0.194120 5 H 0.154958 6 H 0.154948 7 H 0.154286 8 H 0.154275 9 H 0.122232 10 H 0.122217 11 C -0.303679 12 H 0.135688 13 H 0.150717 14 C -0.303883 15 H 0.150706 16 H 0.135758 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057222 2 C 0.057547 3 C -0.040306 4 C -0.039846 11 C -0.017274 14 C -0.017419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0010 Z= 0.1477 Tot= 0.5517 N-N= 1.440470814690D+02 E-N=-2.461440303685D+02 KE=-2.102704849211D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057668 -1.075213 2 O -0.952667 -0.971427 3 O -0.926212 -0.941256 4 O -0.805972 -0.818329 5 O -0.751852 -0.777570 6 O -0.656491 -0.680198 7 O -0.619268 -0.613093 8 O -0.588274 -0.586500 9 O -0.530484 -0.499582 10 O -0.512340 -0.489800 11 O -0.501747 -0.505150 12 O -0.462261 -0.453794 13 O -0.461057 -0.480604 14 O -0.440247 -0.447731 15 O -0.429253 -0.457695 16 O -0.327549 -0.360852 17 O -0.325339 -0.354731 18 V 0.017310 -0.260071 19 V 0.030665 -0.254558 20 V 0.098256 -0.218323 21 V 0.184947 -0.168037 22 V 0.193649 -0.188130 23 V 0.209687 -0.151715 24 V 0.210101 -0.237051 25 V 0.216287 -0.211613 26 V 0.218220 -0.178909 27 V 0.224916 -0.243690 28 V 0.229007 -0.244547 29 V 0.234946 -0.245870 30 V 0.238250 -0.189007 31 V 0.239724 -0.207088 32 V 0.244456 -0.201745 33 V 0.244612 -0.228602 34 V 0.249276 -0.209648 Total kinetic energy from orbitals=-2.102704849211D+01 Exact polarizability: 62.760 0.014 67.158 6.718 -0.017 33.554 Approx polarizability: 52.478 0.019 60.152 7.647 -0.016 24.968 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.4744 -3.9604 -1.5489 -0.1174 -0.0060 1.8684 Low frequencies --- 5.6050 145.1238 200.5212 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5152255 4.9018844 3.6318371 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.4744 145.1236 200.5212 Red. masses -- 6.8306 2.0457 4.7228 Frc consts -- 3.6204 0.0254 0.1119 IR Inten -- 15.7443 0.5784 2.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 0.24 0.14 -0.10 2 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 3 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 -0.12 0.08 0.06 4 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 0.12 0.08 -0.06 5 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 6 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 7 1 -0.10 0.05 0.13 0.00 0.08 0.10 -0.22 0.04 0.12 8 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 0.04 -0.12 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 0.03 0.10 -0.01 10 1 -0.25 0.07 0.17 0.10 -0.12 0.02 -0.03 0.10 0.01 11 6 -0.31 -0.14 0.12 0.07 0.04 0.16 -0.02 -0.21 0.09 12 1 0.19 0.05 -0.08 0.20 -0.21 0.29 0.17 -0.30 0.09 13 1 0.19 0.05 -0.08 0.02 0.28 0.37 0.09 -0.09 0.12 14 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 0.01 -0.21 -0.09 15 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 -0.09 -0.09 -0.12 16 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.30 -0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3553 355.0731 406.8865 Red. masses -- 2.6565 2.7484 2.0298 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6347 1.2523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 2 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 3 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 5 1 -0.03 0.06 0.35 0.09 0.21 0.26 0.06 0.00 0.09 6 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 8 1 0.33 -0.04 -0.21 -0.19 -0.10 0.10 0.39 0.01 -0.36 9 1 -0.12 0.22 0.14 0.02 0.47 -0.07 -0.28 0.02 0.13 10 1 -0.13 -0.22 0.14 0.02 -0.47 -0.07 0.29 0.02 -0.13 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 0.02 12 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 13 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 -0.02 15 1 -0.03 0.01 -0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 16 1 -0.20 0.00 -0.06 0.09 0.01 0.01 0.18 0.06 -0.01 7 8 9 A A A Frequencies -- 467.5653 592.4237 662.0173 Red. masses -- 3.6315 2.3564 1.0869 Frc consts -- 0.4678 0.4873 0.2807 IR Inten -- 3.5616 3.2299 5.9843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 2 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 3 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 4 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 5 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 6 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 7 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 8 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 11 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 13 1 0.29 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 14 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.07 0.29 16 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9551 796.8052 863.1672 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4527 IR Inten -- 23.7933 0.0022 9.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 2 6 -0.01 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 3 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 4 6 -0.05 0.01 0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 5 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 6 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 -0.01 7 1 0.28 -0.03 -0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 8 1 0.28 0.02 -0.25 -0.05 0.01 0.06 0.03 0.00 -0.03 9 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 -0.29 0.16 0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 11 6 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 12 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.05 -0.42 0.26 13 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 0.22 0.42 0.16 14 6 0.03 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 15 1 0.04 0.01 -0.04 0.06 0.02 -0.04 0.21 -0.42 0.16 16 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 13 14 15 A A A Frequencies -- 898.0501 924.2269 927.0799 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8473 26.8185 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 3 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 5 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 6 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 8 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 10 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.05 0.01 -0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.23 0.01 0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 13 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 15 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 16 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 16 17 18 A A A Frequencies -- 954.6817 973.5535 1035.6137 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7938 0.7152 IR Inten -- 5.4506 2.0739 0.7617 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 2 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 3 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 5 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.07 -0.27 6 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 7 1 0.10 -0.11 -0.17 -0.48 0.04 0.42 -0.03 -0.07 0.00 8 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 9 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 10 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 11 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 13 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 14 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 16 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8335 1092.3082 1092.6917 Red. masses -- 1.4827 1.2143 1.3302 Frc consts -- 0.9591 0.8536 0.9358 IR Inten -- 10.1548 110.5356 3.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 0.06 0.02 -0.05 0.06 0.03 -0.03 2 6 0.01 0.10 -0.04 0.05 -0.01 -0.04 -0.07 0.04 0.04 3 6 0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 -0.01 -0.01 4 6 -0.01 -0.06 -0.07 0.00 0.01 0.03 -0.01 -0.02 0.00 5 1 -0.39 0.05 -0.28 -0.28 -0.04 0.16 -0.29 -0.03 0.08 6 1 0.39 0.05 0.28 -0.22 0.04 0.14 0.35 -0.03 -0.11 7 1 0.04 -0.20 -0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 8 1 -0.04 -0.20 0.06 0.00 0.05 0.00 0.00 -0.08 0.04 9 1 0.15 -0.31 0.10 -0.36 -0.06 0.13 -0.29 -0.13 0.14 10 1 -0.15 -0.31 -0.10 -0.30 0.04 0.10 0.36 -0.14 -0.16 11 6 -0.03 0.00 0.01 0.05 0.01 -0.02 0.08 0.01 -0.02 12 1 0.20 0.04 -0.05 -0.39 -0.08 0.11 -0.31 0.00 0.06 13 1 0.13 0.01 -0.08 -0.33 -0.08 0.17 -0.23 -0.08 0.12 14 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 -0.09 0.01 0.02 15 1 -0.13 0.02 0.08 -0.28 0.07 0.14 0.29 -0.10 -0.15 16 1 -0.20 0.04 0.05 -0.33 0.08 0.10 0.38 -0.02 -0.08 22 23 24 A A A Frequencies -- 1132.4312 1176.4609 1247.8479 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3239 3.2345 0.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 2 6 0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.00 -0.05 3 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 4 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 5 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 6 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 7 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 8 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 9 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 13 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 16 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0743 1306.1271 1324.1636 Red. masses -- 1.1634 1.0428 1.1123 Frc consts -- 1.1550 1.0481 1.1491 IR Inten -- 4.1923 0.3223 23.8661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.16 0.02 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 6 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 7 1 0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 9 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 13 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 16 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2291 1388.7027 1443.9575 Red. masses -- 1.1035 2.1700 3.9007 Frc consts -- 1.1470 2.4656 4.7918 IR Inten -- 9.6825 15.5356 1.3783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 2 6 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 3 6 0.02 0.03 0.03 -0.07 0.12 -0.07 0.05 0.21 0.04 4 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 0.05 -0.22 0.04 5 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 6 1 -0.26 0.01 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 7 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 8 1 0.05 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 9 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.10 10 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 11 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 12 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 13 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 15 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 16 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.8420 1609.6110 2704.6929 Red. masses -- 8.9516 7.0469 1.0872 Frc consts -- 13.6005 10.7570 4.6859 IR Inten -- 1.6027 0.1676 0.7457 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.14 0.13 0.20 -0.19 0.20 0.00 0.01 0.01 2 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 3 6 -0.15 -0.35 -0.13 0.25 0.20 0.23 0.00 0.00 0.00 4 6 -0.14 0.35 -0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 5 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 6 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 7 1 0.01 -0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 8 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 9 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 10 1 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 11 6 0.01 0.39 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.05 12 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 13 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 14 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 16 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7078 2711.7524 2735.8179 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4276 10.0299 86.9704 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.05 -0.35 -0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 6 1 0.05 0.36 -0.01 0.05 0.37 -0.01 0.01 0.06 0.00 7 1 0.09 -0.08 0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 9 1 -0.18 -0.16 -0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 10 1 -0.18 0.16 -0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 0.00 0.02 0.02 0.02 0.07 0.10 -0.06 -0.27 -0.39 13 1 0.03 -0.04 0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.03 0.03 0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 16 1 0.00 -0.02 0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0802 2758.4250 2762.5900 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9126 90.6898 28.0909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 2 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 3 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 0.02 -0.16 -0.01 -0.03 0.28 0.03 -0.06 0.50 0.05 6 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 7 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.02 0.03 8 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.01 -0.01 -0.02 9 1 -0.04 -0.03 -0.11 -0.02 -0.03 -0.07 -0.10 -0.13 -0.32 10 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 12 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 13 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 15 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 16 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7507 2771.6686 2774.1270 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1354 24.7951 141.0103 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 2 6 0.01 0.00 0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 3 6 0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.10 0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 6 1 -0.01 -0.09 0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 7 1 -0.33 0.29 -0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 8 1 -0.34 -0.29 -0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 9 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 10 1 -0.07 0.07 -0.20 -0.09 0.12 -0.29 0.06 -0.07 0.18 11 6 0.00 0.01 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 12 1 -0.03 -0.10 -0.17 0.04 0.11 0.20 0.07 0.22 0.37 13 1 0.07 -0.08 0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 14 6 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 15 1 0.07 0.07 0.11 -0.13 -0.13 -0.18 0.21 0.22 0.31 16 1 -0.03 0.10 -0.16 0.04 -0.12 0.20 -0.07 0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 410.23977 466.81464 734.96155 X 0.99964 0.00095 0.02687 Y -0.00095 1.00000 -0.00006 Z -0.02687 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39924 3.86608 2.45556 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.8 (Joules/Mol) 81.09388 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.80 288.50 391.86 510.87 585.42 (Kelvin) 672.72 852.36 952.49 1025.78 1146.42 1241.90 1292.09 1329.75 1333.86 1373.57 1400.72 1490.02 1507.60 1571.59 1572.14 1629.31 1692.66 1795.37 1867.64 1879.22 1905.17 1911.02 1998.03 2077.53 2310.45 2315.87 3891.44 3897.22 3901.60 3936.23 3959.62 3968.75 3974.75 3976.42 3987.81 3991.34 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128938D-45 -45.889620 -105.664755 Total V=0 0.356889D+14 13.552533 31.205861 Vib (Bot) 0.328483D-58 -58.483487 -134.663206 Vib (Bot) 1 0.139915D+01 0.145865 0.335866 Vib (Bot) 2 0.994187D+00 -0.002532 -0.005830 Vib (Bot) 3 0.708738D+00 -0.149514 -0.344269 Vib (Bot) 4 0.517891D+00 -0.285762 -0.657990 Vib (Bot) 5 0.435830D+00 -0.360683 -0.830503 Vib (Bot) 6 0.361489D+00 -0.441905 -1.017523 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370378 Vib (V=0) 0.909214D+01 0.958666 2.207411 Vib (V=0) 1 0.198581D+01 0.297937 0.686026 Vib (V=0) 2 0.161284D+01 0.207591 0.477995 Vib (V=0) 3 0.136736D+01 0.135882 0.312881 Vib (V=0) 4 0.121987D+01 0.086313 0.198743 Vib (V=0) 5 0.116329D+01 0.065686 0.151248 Vib (V=0) 6 0.111699D+01 0.048049 0.110636 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128070 11.807817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033375 0.000018704 -0.000009525 2 6 -0.000055384 -0.000024422 -0.000022979 3 6 0.000040740 0.000080460 0.000030568 4 6 0.000036162 -0.000060215 0.000018093 5 1 0.000002318 0.000003763 -0.000010611 6 1 0.000001657 -0.000003027 -0.000000645 7 1 -0.000007280 0.000003732 0.000007048 8 1 -0.000001055 -0.000002338 0.000001739 9 1 -0.000031775 -0.000005777 0.000025301 10 1 -0.000009453 0.000001381 0.000005723 11 6 0.000005154 0.000051494 -0.000007988 12 1 0.000011164 -0.000004938 0.000000167 13 1 0.000022398 0.000005492 -0.000010477 14 6 0.000003949 -0.000066978 -0.000019666 15 1 0.000000799 0.000003302 -0.000005124 16 1 0.000013981 -0.000000632 -0.000001622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080460 RMS 0.000025335 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065294 RMS 0.000011352 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09125 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02866 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06032 0.06100 0.06876 0.08287 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22377 Eigenvalues --- 0.24866 0.26005 0.26487 0.26987 0.27083 Eigenvalues --- 0.27194 0.27698 0.27824 0.39940 0.54357 Eigenvalues --- 0.55795 0.63930 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 0.56917 0.51736 0.21230 0.19268 -0.17145 A17 R9 R17 D4 R5 1 0.16757 0.15587 -0.15365 -0.15356 -0.13788 Angle between quadratic step and forces= 73.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055007 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 -0.00004 0.00000 0.00000 0.00000 2.60738 R2 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R3 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R4 3.99667 0.00001 0.00000 -0.00041 -0.00041 3.99626 R5 2.60748 -0.00007 0.00000 -0.00010 -0.00010 2.60738 R6 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99591 0.00002 0.00000 0.00036 0.00036 3.99626 R9 2.66654 0.00004 0.00000 0.00007 0.00007 2.66661 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 4.40715 0.00002 0.00000 0.00123 0.00123 4.40839 R13 4.29809 0.00002 0.00000 0.00178 0.00178 4.29987 R14 4.40781 0.00001 0.00000 0.00057 0.00057 4.40839 R15 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R16 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R17 2.61119 -0.00005 0.00000 -0.00005 -0.00005 2.61114 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 2.11123 0.00000 0.00000 -0.00010 -0.00010 2.11113 A2 2.12532 0.00000 0.00000 -0.00011 -0.00011 2.12521 A3 1.74394 0.00000 0.00000 0.00007 0.00007 1.74401 A4 1.97859 0.00000 0.00000 0.00002 0.00002 1.97862 A5 1.78174 -0.00001 0.00000 -0.00040 -0.00040 1.78134 A6 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A7 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A8 1.74427 0.00000 0.00000 -0.00026 -0.00026 1.74401 A9 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A10 1.78130 0.00000 0.00000 0.00005 0.00005 1.78134 A11 2.10690 -0.00001 0.00000 -0.00006 -0.00006 2.10684 A12 2.09681 0.00000 0.00000 0.00004 0.00004 2.09686 A13 2.06543 0.00001 0.00000 0.00003 0.00003 2.06545 A14 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A15 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A16 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A17 1.42037 0.00000 0.00000 -0.00043 -0.00043 1.41994 A18 1.57212 0.00000 0.00000 -0.00003 -0.00003 1.57209 A19 1.56340 0.00000 0.00000 0.00061 0.00061 1.56401 A20 1.91787 0.00000 0.00000 0.00003 0.00003 1.91790 A21 2.04321 0.00000 0.00000 -0.00025 -0.00025 2.04297 A22 1.72069 0.00000 0.00000 0.00043 0.00043 1.72113 A23 1.99339 0.00000 0.00000 -0.00015 -0.00015 1.99325 A24 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A25 2.11026 0.00000 0.00000 -0.00013 -0.00013 2.11013 A26 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91790 A27 1.56430 0.00000 0.00000 -0.00029 -0.00029 1.56401 A28 1.57173 0.00000 0.00000 0.00036 0.00036 1.57208 A29 1.72151 0.00000 0.00000 -0.00038 -0.00038 1.72113 A30 1.28225 0.00000 0.00000 0.00010 0.00010 1.28235 A31 2.04258 0.00000 0.00000 0.00038 0.00038 2.04296 A32 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A33 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A34 1.99336 0.00000 0.00000 -0.00011 -0.00011 1.99325 D1 -2.97175 0.00000 0.00000 0.00016 0.00016 -2.97159 D2 -0.01236 0.00001 0.00000 0.00017 0.00017 -0.01219 D3 0.58354 0.00000 0.00000 0.00071 0.00071 0.58425 D4 -2.74025 0.00001 0.00000 0.00072 0.00072 -2.73953 D5 -1.04036 0.00000 0.00000 -0.00033 -0.00033 -1.04069 D6 1.91903 0.00000 0.00000 -0.00032 -0.00032 1.91871 D7 -2.14190 0.00000 0.00000 -0.00024 -0.00024 -2.14214 D8 1.38462 0.00000 0.00000 0.00031 0.00031 1.38493 D9 -1.23464 0.00000 0.00000 -0.00085 -0.00085 -1.23549 D10 3.05515 0.00000 0.00000 -0.00070 -0.00070 3.05445 D11 0.90965 0.00000 0.00000 -0.00082 -0.00082 0.90882 D12 0.94462 -0.00001 0.00000 -0.00108 -0.00108 0.94354 D13 -1.04878 -0.00001 0.00000 -0.00093 -0.00093 -1.04971 D14 3.08891 0.00000 0.00000 -0.00105 -0.00105 3.08785 D15 2.97186 0.00000 0.00000 -0.00027 -0.00027 2.97159 D16 0.01253 0.00000 0.00000 -0.00034 -0.00034 0.01219 D17 -0.58408 0.00000 0.00000 -0.00017 -0.00017 -0.58425 D18 2.73978 0.00000 0.00000 -0.00025 -0.00025 2.73953 D19 1.04085 -0.00001 0.00000 -0.00016 -0.00016 1.04069 D20 -1.91848 -0.00001 0.00000 -0.00024 -0.00024 -1.91872 D21 -0.90785 -0.00001 0.00000 -0.00097 -0.00097 -0.90882 D22 -3.05354 -0.00001 0.00000 -0.00091 -0.00091 -3.05444 D23 1.23629 0.00000 0.00000 -0.00080 -0.00080 1.23549 D24 -3.08692 -0.00001 0.00000 -0.00093 -0.00093 -3.08785 D25 1.05058 0.00000 0.00000 -0.00087 -0.00087 1.04971 D26 -0.94278 0.00000 0.00000 -0.00075 -0.00075 -0.94354 D27 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D28 -2.96309 0.00000 0.00000 0.00048 0.00048 -2.96261 D29 2.96205 0.00000 0.00000 0.00056 0.00056 2.96261 D30 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D31 -2.15205 -0.00001 0.00000 -0.00099 -0.00099 -2.15304 D32 -0.00109 0.00000 0.00000 0.00109 0.00109 0.00000 D33 0.45594 0.00000 0.00000 0.00083 0.00083 0.45678 D34 1.77970 0.00000 0.00000 0.00073 0.00073 1.78043 D35 -1.78911 -0.00001 0.00000 0.00064 0.00064 -1.78847 D36 -0.45779 0.00000 0.00000 0.00101 0.00101 -0.45678 D37 -0.00076 0.00000 0.00000 0.00075 0.00075 0.00000 D38 1.32300 0.00000 0.00000 0.00065 0.00065 1.32365 D39 -2.24581 -0.00001 0.00000 0.00056 0.00056 -2.24525 D40 1.78738 0.00001 0.00000 0.00108 0.00108 1.78847 D41 2.24442 0.00000 0.00000 0.00083 0.00083 2.24525 D42 -2.71501 0.00000 0.00000 0.00072 0.00072 -2.71429 D43 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D44 -1.78080 0.00000 0.00000 0.00037 0.00037 -1.78043 D45 -1.32376 0.00000 0.00000 0.00011 0.00011 -1.32365 D46 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D47 2.71437 -0.00001 0.00000 -0.00008 -0.00008 2.71429 Item Value Threshold Converged? 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WASH YOUR SPIRIT CLEAN... -- JOHN MUIR 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 Tue Mar 13 11:35:19 2018.