Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Exercise 1\NEW\reaction_TS_freeze_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.21374 -0.77967 -0.291 H 1.75843 -1.30651 -1.07453 C 0.34182 -1.43914 0.51652 H 0.17395 -2.50425 0.42483 H -0.01875 -1.02743 1.45374 C 1.28961 0.65576 -0.29314 H 1.88669 1.11964 -1.07847 C 0.49469 1.40622 0.51335 H 0.088 1.03716 1.44905 H 0.43605 2.48212 0.41646 C -1.45925 0.74821 -0.25424 H -1.21725 1.30726 -1.1496 H -1.89291 1.34503 0.53758 C -1.52324 -0.60894 -0.25272 H -2.01797 -1.15894 0.53778 H -1.34045 -1.18873 -1.14939 Add virtual bond connecting atoms C11 and C8 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= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.12D+00. Add virtual bond connecting atoms C14 and H5 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3591 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4374 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0822 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1816 calculate D2E/DX2 analytically ! ! R7 R(5,14) 2.3131 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3585 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.085 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0818 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3192 calculate D2E/DX2 analytically ! ! R14 R(9,13) 2.2022 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.083 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0822 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3587 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.873 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.0783 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.2842 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.7864 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 122.8297 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 98.8763 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.2659 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.243 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 117.0589 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 121.324 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.8699 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 122.9169 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.8656 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 98.473 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.279 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.5955 calculate D2E/DX2 analytically ! ! A17 A(8,9,13) 86.1388 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.3073 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 86.3117 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8894 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 113.1919 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.9203 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1903 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.81 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.0848 calculate D2E/DX2 analytically ! ! A26 A(3,14,11) 109.892 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 86.5537 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 86.7862 calculate D2E/DX2 analytically ! ! A29 A(5,14,11) 98.6793 calculate D2E/DX2 analytically ! ! A30 A(5,14,15) 70.5282 calculate D2E/DX2 analytically ! ! A31 A(5,14,16) 113.8315 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.9904 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.7177 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1776 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.2712 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6055 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -109.172 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 170.9625 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -26.7032 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 60.5193 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0108 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 170.1893 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -170.0558 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.1227 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) -52.3079 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) -175.1702 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) 70.3523 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) -177.7187 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) 59.419 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) -55.0585 calculate D2E/DX2 analytically ! ! D17 D(1,6,8,9) 26.2293 calculate D2E/DX2 analytically ! ! D18 D(1,6,8,10) -170.6861 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,11) -60.0642 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -163.9645 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -0.8799 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.7419 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,13) -118.0973 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,13) 77.5079 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -70.6572 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 174.7835 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 51.9146 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 54.8076 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -59.7516 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) 177.3794 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,13) -122.7213 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,3) 0.1937 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,5) 26.4495 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 98.8579 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -98.6386 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,3) -26.0408 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,5) 0.2149 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 72.6233 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -124.8731 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,3) 98.462 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,5) 124.7178 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -162.8738 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.3703 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,3) -98.2057 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,5) -71.9499 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.4585 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 162.962 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 1.213737 -0.779668 -0.291004 2 1 0 1.758434 -1.306511 -1.074528 3 6 0 0.341820 -1.439135 0.516516 4 1 0 0.173948 -2.504249 0.424832 5 1 0 -0.018745 -1.027428 1.453739 6 6 0 1.289609 0.655759 -0.293144 7 1 0 1.886686 1.119637 -1.078473 8 6 0 0.494685 1.406218 0.513348 9 1 0 0.088004 1.037164 1.449053 10 1 0 0.436049 2.482119 0.416458 11 6 0 -1.459246 0.748208 -0.254235 12 1 0 -1.217247 1.307264 -1.149602 13 1 0 -1.892905 1.345033 0.537582 14 6 0 -1.523238 -0.608941 -0.252723 15 1 0 -2.017974 -1.158941 0.537783 16 1 0 -1.340451 -1.188729 -1.149389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090031 0.000000 3 C 1.359126 2.134433 0.000000 4 H 2.137232 2.488625 1.082153 0.000000 5 H 2.150471 3.102964 1.085310 1.810188 0.000000 6 C 1.437432 2.163530 2.437711 3.427220 2.756176 7 H 2.163406 2.429539 3.387907 4.280882 3.827878 8 C 2.437645 3.387818 2.849458 3.924597 2.659056 9 H 2.756075 3.827742 2.658215 3.687549 2.067355 10 H 3.427033 4.280825 3.923662 4.993259 3.687778 11 C 3.079058 3.904896 2.936386 3.702287 2.853962 12 H 3.316950 3.961330 3.570623 4.352229 3.696563 13 H 3.853847 4.791854 3.570158 4.370534 3.159176 14 C 2.742562 3.454177 2.181603 2.632815 2.313146 15 H 3.357781 4.108842 2.376466 2.574322 2.202995 16 H 2.725442 3.102026 2.380752 2.549935 2.923902 6 7 8 9 10 6 C 0.000000 7 H 1.090149 0.000000 8 C 1.358500 2.133938 0.000000 9 H 2.150482 3.103296 1.084958 0.000000 10 H 2.137216 2.489081 1.081845 1.809774 0.000000 11 C 2.750684 3.465918 2.200002 2.319196 2.654886 12 H 2.728059 3.110412 2.388704 2.920555 2.562463 13 H 3.360595 4.116764 2.388497 2.202172 2.594545 14 C 3.084349 3.911192 2.952921 2.863879 3.720384 15 H 3.863118 4.801101 3.590835 3.176229 4.392524 16 H 3.324531 3.968374 3.586944 3.707693 4.368404 11 12 13 14 15 11 C 0.000000 12 H 1.082954 0.000000 13 H 1.082236 1.817837 0.000000 14 C 1.358658 2.137724 2.139918 0.000000 15 H 2.139319 3.093638 2.507096 1.082665 0.000000 16 H 2.137086 2.499032 3.093708 1.083317 1.818371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213739 0.779664 -0.291004 2 1 0 -1.758438 1.306506 -1.074528 3 6 0 -0.341825 1.439134 0.516516 4 1 0 -0.173956 2.504249 0.424832 5 1 0 0.018742 1.027428 1.453739 6 6 0 -1.289607 -0.655763 -0.293144 7 1 0 -1.886682 -1.119643 -1.078473 8 6 0 -0.494680 -1.406219 0.513348 9 1 0 -0.088001 -1.037164 1.449053 10 1 0 -0.436041 -2.482120 0.416458 11 6 0 1.459248 -0.748203 -0.254235 12 1 0 1.217251 -1.307260 -1.149602 13 1 0 1.892909 -1.345027 0.537582 14 6 0 1.523236 0.608946 -0.252723 15 1 0 2.017970 1.158948 0.537783 16 1 0 1.340447 1.188733 -1.149389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3477710 3.7881193 2.4118880 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.293635180228 1.473351892701 -0.549917986817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.322966507472 2.468937598391 -2.030563765360 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 C3 Shell 3 SP 6 bf 6 - 9 -0.645954809933 2.719569165724 0.976073660011 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 H4 Shell 4 S 6 bf 10 - 10 -0.328729117045 4.732343936685 0.802816009243 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 H5 Shell 5 S 6 bf 11 - 11 0.035416771838 1.941557859507 2.747168455452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.437003839432 -1.239212477820 -0.553962000742 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.565313056907 -2.115818451572 -2.038018734955 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.934810664864 -2.657369675953 0.970087007622 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.166297173299 -1.959956239299 2.738313198793 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 -0.823998205903 -4.690527559024 0.786991442606 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 2.757579846141 -1.413899219671 -0.480434646637 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 2.300271377493 -2.470363409560 -2.172433065061 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 3.577080184367 -2.541732408092 1.015882630726 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 2.878499030157 1.150741097098 -0.477577380724 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 3.813411266972 2.190093448725 1.016262465679 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 2.533078168909 2.246380531762 -2.172030553394 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 143.7246877113 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=895192. 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) = 0.109376508317 A.U. after 15 cycles NFock= 14 Conv=0.89D-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=1.62D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.63D-03 Max=3.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.63D-04 Max=5.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.30D-05 Max=7.58D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.37D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.53D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.15D-07 Max=4.18D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=8.54D-08 Max=9.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.69D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05903 -0.95717 -0.93274 -0.80525 -0.75243 Alpha occ. eigenvalues -- -0.65982 -0.62064 -0.58882 -0.53596 -0.51480 Alpha occ. eigenvalues -- -0.50687 -0.46092 -0.45621 -0.43938 -0.42890 Alpha occ. eigenvalues -- -0.33435 -0.33212 Alpha virt. eigenvalues -- 0.01650 0.03712 0.09333 0.17767 0.19504 Alpha virt. eigenvalues -- 0.20997 0.21487 0.21685 0.21974 0.22215 Alpha virt. eigenvalues -- 0.22876 0.23627 0.23692 0.23890 0.24617 Alpha virt. eigenvalues -- 0.24623 0.24906 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05903 -0.95717 -0.93274 -0.80525 -0.75243 1 1 C 1S 0.41825 -0.28981 0.30409 -0.27965 -0.17439 2 1PX 0.08587 0.01610 0.09393 0.15850 0.01143 3 1PY -0.06347 0.06235 0.20130 0.19480 -0.11400 4 1PZ 0.06314 -0.01478 0.07012 0.18281 -0.00913 5 2 H 1S 0.13864 -0.11712 0.13852 -0.19353 -0.11145 6 3 C 1S 0.35346 -0.09500 0.47213 0.36105 -0.03370 7 1PX -0.04527 0.11191 -0.06062 0.07430 0.15784 8 1PY -0.09732 0.03630 0.00664 0.08247 0.01803 9 1PZ -0.06127 0.03933 -0.06569 0.12331 0.05852 10 4 H 1S 0.12213 -0.01820 0.22230 0.21484 0.01243 11 5 H 1S 0.16419 -0.00595 0.17159 0.23438 0.04503 12 6 C 1S 0.41715 -0.30258 -0.29406 -0.27704 0.17751 13 1PX 0.09132 0.00589 -0.07280 0.13709 -0.02620 14 1PY 0.05474 -0.05459 0.21230 -0.21274 -0.11034 15 1PZ 0.06309 -0.01799 -0.06935 0.18263 0.00442 16 7 H 1S 0.13819 -0.12279 -0.13416 -0.19213 0.11511 17 8 C 1S 0.35028 -0.11675 -0.46890 0.36289 0.02895 18 1PX -0.03518 0.10801 0.05634 0.06415 -0.15436 19 1PY 0.10193 -0.04811 0.00081 -0.08982 0.03323 20 1PZ -0.06075 0.04262 0.06462 0.12194 -0.06189 21 9 H 1S 0.16293 -0.01393 -0.17194 0.23453 -0.05004 22 10 H 1S 0.12055 -0.02844 -0.22133 0.21547 -0.01364 23 11 C 1S 0.27609 0.50909 -0.11762 -0.12157 -0.40837 24 1PX -0.04091 0.04428 0.03115 -0.05067 -0.01078 25 1PY 0.06783 0.15140 0.07187 -0.07493 0.28818 26 1PZ 0.01246 -0.00263 -0.00889 0.05767 -0.00139 27 12 H 1S 0.11898 0.19197 -0.08103 -0.05391 -0.27464 28 13 H 1S 0.11388 0.20535 -0.07835 -0.01197 -0.29281 29 14 C 1S 0.27783 0.51385 0.09297 -0.11568 0.40867 30 1PX -0.04765 0.02931 -0.02688 -0.04355 0.04025 31 1PY -0.06249 -0.15150 0.08271 0.08349 0.28520 32 1PZ 0.01255 -0.00268 0.00986 0.05854 0.00081 33 15 H 1S 0.11479 0.20882 0.06841 -0.00798 0.29248 34 16 H 1S 0.11989 0.19545 0.07155 -0.05052 0.27465 6 7 8 9 10 O O O O O Eigenvalues -- -0.65982 -0.62064 -0.58882 -0.53596 -0.51480 1 1 C 1S 0.27846 -0.00453 0.02582 -0.01755 -0.01256 2 1PX -0.06166 -0.10800 -0.19909 -0.17786 -0.13330 3 1PY 0.16249 0.30985 -0.02699 -0.27397 0.02083 4 1PZ -0.12141 -0.22865 -0.14377 -0.18388 -0.04963 5 2 H 1S 0.25638 0.23805 0.14209 0.05873 0.07817 6 3 C 1S -0.24255 0.06256 -0.00943 -0.00409 0.03660 7 1PX -0.16216 -0.00637 0.08848 0.25745 0.01132 8 1PY -0.11057 0.35279 0.09668 0.03570 0.03465 9 1PZ -0.25362 -0.15296 0.14908 0.28973 0.16797 10 4 H 1S -0.19115 0.26459 0.06149 0.04177 0.02911 11 5 H 1S -0.24424 -0.15137 0.10015 0.23092 0.11817 12 6 C 1S -0.27827 -0.00254 0.02329 -0.01618 -0.01822 13 1PX 0.07828 -0.14049 -0.19334 -0.14742 -0.14986 14 1PY 0.15271 -0.29699 0.04957 0.29130 -0.00689 15 1PZ 0.11992 -0.23078 -0.14231 -0.18274 -0.07182 16 7 H 1S -0.25476 0.24006 0.13921 0.05935 0.09282 17 8 C 1S 0.24310 0.06051 -0.00737 -0.00411 0.03111 18 1PX 0.15038 -0.04363 0.07851 0.25240 0.01311 19 1PY -0.13057 -0.34788 -0.10692 -0.05976 -0.08618 20 1PZ 0.25081 -0.15592 0.14934 0.29079 0.15668 21 9 H 1S 0.24248 -0.15280 0.10132 0.23275 0.09919 22 10 H 1S 0.19345 0.26236 0.06312 0.03918 0.06380 23 11 C 1S -0.14524 0.01694 -0.00412 -0.02394 0.01196 24 1PX -0.01936 0.00016 0.18778 -0.13337 -0.06459 25 1PY 0.10052 -0.07829 -0.05408 -0.20318 0.56347 26 1PZ 0.04036 -0.13588 0.43369 -0.21261 -0.04592 27 12 H 1S -0.12216 0.11535 -0.24366 0.20197 -0.17250 28 13 H 1S -0.07949 -0.02618 0.28124 -0.06200 -0.26207 29 14 C 1S 0.14624 0.01277 -0.00387 -0.02398 0.01336 30 1PX 0.02950 0.00668 0.19278 -0.11292 -0.11884 31 1PY 0.09700 0.07566 0.03538 0.21524 -0.55452 32 1PZ -0.04605 -0.13554 0.43413 -0.21101 -0.04211 33 15 H 1S 0.07704 -0.02880 0.28191 -0.06158 -0.25905 34 16 H 1S 0.12530 0.11273 -0.24385 0.20094 -0.17520 11 12 13 14 15 O O O O O Eigenvalues -- -0.50687 -0.46092 -0.45621 -0.43938 -0.42890 1 1 C 1S -0.05737 0.07507 -0.02178 0.04985 -0.02067 2 1PX -0.16409 -0.24932 0.30671 -0.03080 0.11726 3 1PY 0.02138 0.03594 -0.14614 -0.41442 0.00568 4 1PZ -0.22360 -0.20554 -0.28793 0.17192 0.12702 5 2 H 1S 0.15439 0.27829 -0.02883 -0.23033 -0.14158 6 3 C 1S -0.04950 -0.04409 0.00016 0.00703 0.00209 7 1PX 0.10612 0.11376 0.31099 -0.03238 -0.10568 8 1PY 0.48262 -0.06250 0.00447 0.32839 0.07460 9 1PZ -0.07739 0.31376 -0.23381 -0.05771 -0.20564 10 4 H 1S 0.34294 -0.08142 0.05795 0.27301 0.06199 11 5 H 1S -0.16235 0.22841 -0.07072 -0.17341 -0.16937 12 6 C 1S 0.05599 -0.07360 -0.02434 0.05027 0.02039 13 1PX 0.14930 0.23767 0.33211 0.01161 -0.11558 14 1PY 0.00033 0.00488 0.11367 0.41502 0.01192 15 1PZ 0.22116 0.21934 -0.27434 0.16944 -0.12850 16 7 H 1S -0.14620 -0.27789 -0.04308 -0.22727 0.14458 17 8 C 1S 0.05284 0.04386 0.00189 0.00684 -0.00214 18 1PX -0.05742 -0.13369 0.29906 -0.06234 0.11292 19 1PY 0.48572 -0.04831 -0.03643 -0.32131 0.06700 20 1PZ 0.09556 -0.30399 -0.24501 -0.05675 0.20592 21 9 H 1S 0.17254 -0.22628 -0.07865 -0.17093 0.17066 22 10 H 1S -0.33911 0.07940 0.06041 0.27130 -0.06574 23 11 C 1S 0.01659 0.00456 -0.01907 0.00633 -0.00348 24 1PX -0.00640 -0.08980 -0.30265 0.14939 -0.16776 25 1PY 0.02763 -0.00255 0.06831 0.06235 0.01179 26 1PZ 0.03295 -0.25170 0.18005 -0.03502 -0.39291 27 12 H 1S -0.02997 0.18826 -0.08280 -0.02575 0.29021 28 13 H 1S 0.01135 -0.18225 -0.02821 -0.00085 -0.29912 29 14 C 1S -0.01511 -0.00368 -0.01929 0.00513 0.00343 30 1PX -0.00106 0.10433 -0.30618 0.14497 0.16849 31 1PY -0.03096 -0.00755 -0.04030 -0.07658 -0.00551 32 1PZ -0.03711 0.24088 0.19328 -0.03149 0.39324 33 15 H 1S -0.03747 0.18336 -0.02125 0.00233 0.29931 34 16 H 1S 0.01131 -0.18212 -0.09381 -0.02873 -0.29089 16 17 18 19 20 O O V V V Eigenvalues -- -0.33435 -0.33212 0.01650 0.03712 0.09333 1 1 C 1S -0.00518 -0.00335 0.00606 -0.01600 -0.05193 2 1PX 0.14044 0.37210 -0.28705 0.30001 0.32725 3 1PY 0.00188 -0.05457 0.06301 -0.01695 -0.01744 4 1PZ -0.09113 -0.35715 0.24510 -0.23892 -0.29671 5 2 H 1S -0.00899 0.04422 0.02551 0.00914 0.00397 6 3 C 1S 0.02247 0.06515 0.05852 0.01562 -0.03735 7 1PX -0.14182 0.44035 0.46673 -0.05811 -0.34200 8 1PY 0.02290 -0.17334 -0.14620 0.00517 0.10211 9 1PZ 0.14228 -0.24233 -0.29971 0.04464 0.19353 10 4 H 1S 0.00167 -0.03669 -0.00660 0.00098 -0.01867 11 5 H 1S 0.07192 0.05547 -0.01598 0.05975 0.01332 12 6 C 1S -0.00527 -0.00233 0.00539 0.01617 0.05147 13 1PX 0.39220 -0.08495 -0.27426 -0.31960 -0.32630 14 1PY 0.00414 -0.02121 -0.03367 0.01182 0.01696 15 1PZ -0.35062 0.11503 0.23077 0.25522 0.29453 16 7 H 1S 0.03318 -0.03160 0.02602 -0.00713 -0.00469 17 8 C 1S 0.06500 -0.01479 0.05764 -0.01178 0.03522 18 1PX 0.31350 -0.36645 0.47723 0.09400 0.34416 19 1PY 0.10486 -0.07533 0.09815 0.00630 0.06542 20 1PZ -0.13199 0.25074 -0.29795 -0.06772 -0.19027 21 9 H 1S 0.08449 0.02988 -0.01128 -0.05929 -0.01338 22 10 H 1S -0.03167 0.02045 -0.00588 0.00023 0.01846 23 11 C 1S -0.07366 0.00280 -0.03077 0.04732 -0.04255 24 1PX 0.38541 0.38577 0.16864 -0.52477 0.33989 25 1PY 0.07134 -0.00489 0.02205 -0.02488 0.02153 26 1PZ -0.13119 -0.17313 -0.07050 0.20708 -0.13950 27 12 H 1S -0.05702 0.04360 -0.03223 -0.02762 -0.00111 28 13 H 1S -0.03064 0.02159 -0.03796 -0.03664 -0.00282 29 14 C 1S -0.03834 -0.06528 -0.02753 -0.05182 0.04483 30 1PX 0.52195 0.11610 0.12307 0.52871 -0.34031 31 1PY -0.08491 -0.07392 -0.03260 -0.07855 0.05519 32 1PZ -0.21610 -0.02084 -0.05377 -0.21135 0.14167 33 15 H 1S 0.00214 -0.03858 -0.04186 0.03527 0.00368 34 16 H 1S 0.00796 -0.07153 -0.03504 0.02614 0.00185 21 22 23 24 25 V V V V V Eigenvalues -- 0.17767 0.19504 0.20997 0.21487 0.21685 1 1 C 1S -0.20292 0.02756 0.03525 -0.01735 -0.25047 2 1PX 0.05557 0.27568 0.01097 0.02296 -0.11663 3 1PY 0.57904 0.01769 0.02330 -0.01634 -0.13918 4 1PZ 0.02925 0.29557 0.01136 0.01151 -0.11044 5 2 H 1S -0.08525 0.34728 -0.02186 0.04399 0.11766 6 3 C 1S -0.01593 -0.10554 -0.02825 0.04655 0.14256 7 1PX 0.10375 0.20543 0.01603 0.01209 -0.14503 8 1PY 0.18878 0.02561 0.05158 0.00360 -0.42213 9 1PZ 0.00033 0.30966 -0.01239 0.03548 0.01633 10 4 H 1S -0.24350 0.06678 -0.03257 -0.03472 0.31552 11 5 H 1S 0.08450 -0.25068 0.04091 -0.06210 -0.23768 12 6 C 1S 0.20398 0.02428 0.03419 0.02244 -0.23859 13 1PX 0.00748 0.26985 0.00788 -0.02258 -0.09655 14 1PY 0.58111 -0.04889 -0.02389 -0.01671 0.15403 15 1PZ -0.02624 0.29535 0.01055 -0.00996 -0.10702 16 7 H 1S 0.08597 0.34785 -0.02166 -0.04664 0.11380 17 8 C 1S 0.01564 -0.10431 -0.02774 -0.04669 0.13709 18 1PX -0.08222 0.20033 0.00949 -0.00974 -0.09571 19 1PY 0.19659 -0.04852 -0.05226 -0.00527 0.42855 20 1PZ 0.00186 0.30626 -0.01363 -0.03458 0.02105 21 9 H 1S -0.08517 -0.24833 0.04134 0.06500 -0.23615 22 10 H 1S 0.24221 0.06488 -0.03226 0.02500 0.31462 23 11 C 1S 0.00564 0.00773 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0.00373 0.00382 -0.09518 -0.04014 0.21497 28 13 H 1S 0.01074 -0.01898 -0.06224 -0.08519 0.36818 29 14 C 1S -0.00374 -0.07391 0.09222 -0.07340 0.50314 30 1PX 0.01724 -0.01344 0.01439 -0.02041 0.09309 31 1PY 0.01504 0.08889 0.05760 -0.02324 -0.12996 32 1PZ 0.00158 -0.01573 -0.01749 -0.02463 0.07364 33 15 H 1S -0.01014 0.01979 -0.06293 0.08898 -0.37375 34 16 H 1S -0.00412 -0.00350 -0.09654 0.04536 -0.22381 31 32 33 34 V V V V Eigenvalues -- 0.23890 0.24617 0.24623 0.24906 1 1 C 1S -0.30878 0.01246 0.00039 0.03874 2 1PX 0.04162 -0.01677 -0.03532 -0.18967 3 1PY -0.24362 -0.00262 0.01394 0.05891 4 1PZ 0.11670 -0.00906 -0.03142 -0.25903 5 2 H 1S 0.38346 -0.02214 -0.03738 -0.26232 6 3 C 1S 0.10058 0.04969 0.08260 0.31787 7 1PX -0.13621 0.02544 0.02597 0.02802 8 1PY 0.13684 -0.00360 -0.02469 -0.10679 9 1PZ -0.23687 0.02828 0.04321 0.16079 10 4 H 1S -0.18967 -0.03701 -0.03622 -0.10018 11 5 H 1S 0.17576 -0.06255 -0.10791 -0.38800 12 6 C 1S -0.30417 -0.00495 0.00992 -0.03808 13 1PX 0.06739 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29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86300 17 8 C 1S 0.00000 1.12347 18 1PX 0.00000 0.00000 0.99678 19 1PY 0.00000 0.00000 0.00000 1.09271 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06899 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 0.84752 22 10 H 1S 0.00000 0.86217 23 11 C 1S 0.00000 0.00000 1.11808 24 1PX 0.00000 0.00000 0.00000 1.02481 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02773 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 1.11740 27 12 H 1S 0.00000 0.85458 28 13 H 1S 0.00000 0.00000 0.86160 29 14 C 1S 0.00000 0.00000 0.00000 1.11794 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02453 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 1.02684 32 1PZ 0.00000 1.11693 33 15 H 1S 0.00000 0.00000 0.86155 34 16 H 1S 0.00000 0.00000 0.00000 0.85469 Gross orbital populations: 1 1 1 C 1S 1.10211 2 1PX 1.00450 3 1PY 0.99174 4 1PZ 1.04659 5 2 H 1S 0.86279 6 3 C 1S 1.12350 7 1PX 0.99281 8 1PY 1.09459 9 1PZ 1.06807 10 4 H 1S 0.86242 11 5 H 1S 0.84764 12 6 C 1S 1.10199 13 1PX 1.00839 14 1PY 0.98632 15 1PZ 1.04522 16 7 H 1S 0.86300 17 8 C 1S 1.12347 18 1PX 0.99678 19 1PY 1.09271 20 1PZ 1.06899 21 9 H 1S 0.84752 22 10 H 1S 0.86217 23 11 C 1S 1.11808 24 1PX 1.02481 25 1PY 1.02773 26 1PZ 1.11740 27 12 H 1S 0.85458 28 13 H 1S 0.86160 29 14 C 1S 1.11794 30 1PX 1.02453 31 1PY 1.02684 32 1PZ 1.11693 33 15 H 1S 0.86155 34 16 H 1S 0.85469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144939 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862794 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.278969 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862424 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847641 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863003 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281957 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847523 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862171 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288017 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854580 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861604 0.000000 0.000000 0.000000 14 C 0.000000 4.286238 0.000000 0.000000 15 H 0.000000 0.000000 0.861546 0.000000 16 H 0.000000 0.000000 0.000000 0.854686 Mulliken charges: 1 1 C -0.144939 2 H 0.137206 3 C -0.278969 4 H 0.137576 5 H 0.152359 6 C -0.141907 7 H 0.136997 8 C -0.281957 9 H 0.152477 10 H 0.137829 11 C -0.288017 12 H 0.145420 13 H 0.138396 14 C -0.286238 15 H 0.138454 16 H 0.145314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007733 3 C 0.010965 6 C -0.004910 8 C 0.008349 11 C -0.004201 14 C -0.002470 APT charges: 1 1 C -0.144939 2 H 0.137206 3 C -0.278969 4 H 0.137576 5 H 0.152359 6 C -0.141907 7 H 0.136997 8 C -0.281957 9 H 0.152477 10 H 0.137829 11 C -0.288017 12 H 0.145420 13 H 0.138396 14 C -0.286238 15 H 0.138454 16 H 0.145314 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007733 3 C 0.010965 6 C -0.004910 8 C 0.008349 11 C -0.004201 14 C -0.002470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3438 Y= -0.0048 Z= 0.1363 Tot= 0.3699 N-N= 1.437246877113D+02 E-N=-2.454336374974D+02 KE=-2.102618197211D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059030 -1.074402 2 O -0.957172 -0.974190 3 O -0.932743 -0.943560 4 O -0.805245 -0.816696 5 O -0.752429 -0.778455 6 O -0.659816 -0.681396 7 O -0.620640 -0.612538 8 O -0.588819 -0.586304 9 O -0.535956 -0.501884 10 O -0.514795 -0.490745 11 O -0.506875 -0.504994 12 O -0.460921 -0.479934 13 O -0.456210 -0.448328 14 O -0.439379 -0.447155 15 O -0.428897 -0.459382 16 O -0.334352 -0.356330 17 O -0.332123 -0.356797 18 V 0.016502 -0.262251 19 V 0.037125 -0.252576 20 V 0.093325 -0.219534 21 V 0.177669 -0.175033 22 V 0.195042 -0.199899 23 V 0.209968 -0.237601 24 V 0.214874 -0.159266 25 V 0.216854 -0.198509 26 V 0.219744 -0.166506 27 V 0.222150 -0.242969 28 V 0.228761 -0.244902 29 V 0.236273 -0.196598 30 V 0.236915 -0.235795 31 V 0.238896 -0.203776 32 V 0.246173 -0.209460 33 V 0.246231 -0.218359 34 V 0.249062 -0.209076 Total kinetic energy from orbitals=-2.102618197211D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.200 0.691 57.256 12.128 -0.650 25.852 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 -0.000029471 0.000000052 -0.000017405 2 1 0.000012089 0.000002679 0.000009311 3 6 0.016867697 -0.007536775 0.006966509 4 1 0.000008380 0.000011628 -0.000011056 5 1 -0.000012409 0.000011004 -0.000018395 6 6 -0.000038909 0.000012659 -0.000024730 7 1 0.000015230 -0.000004908 0.000007396 8 6 0.016690673 0.005613681 0.006565006 9 1 -0.000040451 0.000001239 -0.000031014 10 1 0.000001458 -0.000014785 -0.000010570 11 6 -0.016671942 -0.005632538 -0.006596887 12 1 0.000022077 -0.000007813 0.000042967 13 1 -0.000008764 0.000004148 0.000036776 14 6 -0.016783433 0.007559609 -0.006970958 15 1 -0.000029880 -0.000011708 0.000020445 16 1 -0.000002346 -0.000008169 0.000032606 ------------------------------------------------------------------- Cartesian Forces: Max 0.016867697 RMS 0.005559683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016014319 RMS 0.002396811 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 --- -0.02282 0.00171 0.00625 0.00875 0.01003 Eigenvalues --- 0.01204 0.01325 0.01512 0.01658 0.01883 Eigenvalues --- 0.02110 0.02345 0.02539 0.02675 0.03148 Eigenvalues --- 0.03444 0.04098 0.04279 0.04506 0.05474 Eigenvalues --- 0.05876 0.06025 0.06650 0.08101 0.09237 Eigenvalues --- 0.10756 0.10964 0.12178 0.21778 0.22622 Eigenvalues --- 0.25034 0.26067 0.26447 0.27070 0.27225 Eigenvalues --- 0.27317 0.27688 0.27899 0.40331 0.59821 Eigenvalues --- 0.61262 0.68834 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D17 D2 1 0.53780 0.49484 0.24529 -0.21056 0.19729 D47 D42 D20 A17 R13 1 0.17432 -0.16972 -0.16705 0.15866 0.13538 RFO step: Lambda0=1.152386806D-02 Lambda=-3.19185628D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.02526091 RMS(Int)= 0.00143707 Iteration 2 RMS(Cart)= 0.00110706 RMS(Int)= 0.00086011 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00086011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 0.00000 0.00000 -0.00104 -0.00104 2.05882 R2 2.56838 0.00040 0.00000 0.02627 0.02639 2.59476 R3 2.71635 0.00104 0.00000 -0.03547 -0.03526 2.68109 R4 2.04497 -0.00001 0.00000 0.00116 0.00116 2.04613 R5 2.05094 -0.00081 0.00000 -0.00007 0.00045 2.05139 R6 4.12263 0.01601 0.00000 -0.14817 -0.14806 3.97457 R7 4.37121 0.00334 0.00000 0.00250 0.00216 4.37338 R8 2.06008 0.00000 0.00000 -0.00099 -0.00099 2.05909 R9 2.56719 0.00067 0.00000 0.02626 0.02634 2.59354 R10 2.05027 -0.00007 0.00000 -0.00014 0.00052 2.05079 R11 2.04439 -0.00001 0.00000 0.00106 0.00106 2.04545 R12 4.15740 0.01381 0.00000 -0.15920 -0.15950 3.99790 R13 4.38264 0.00341 0.00000 -0.00889 -0.00902 4.37363 R14 4.16150 0.00173 0.00000 0.07825 0.07815 4.23966 R15 2.04649 -0.00003 0.00000 0.00091 0.00091 2.04740 R16 2.04513 -0.00110 0.00000 0.00022 0.00034 2.04547 R17 2.56749 -0.00107 0.00000 0.03026 0.03005 2.59755 R18 2.04594 0.00003 0.00000 0.00088 0.00088 2.04682 R19 2.04717 -0.00002 0.00000 0.00090 0.00090 2.04807 A1 2.10963 0.00002 0.00000 -0.00843 -0.00830 2.10134 A2 2.04340 0.00011 0.00000 0.01798 0.01812 2.06152 A3 2.11681 -0.00005 0.00000 -0.01272 -0.01317 2.10364 A4 2.12557 -0.00004 0.00000 -0.01312 -0.01361 2.11197 A5 2.14378 0.00095 0.00000 -0.01058 -0.01267 2.13112 A6 1.72572 0.00303 0.00000 0.02831 0.02854 1.75426 A7 1.97686 -0.00024 0.00000 -0.00165 -0.00364 1.97322 A8 1.78448 -0.00028 0.00000 -0.00946 -0.00953 1.77495 A9 2.04306 -0.00003 0.00000 0.01785 0.01800 2.06106 A10 2.11750 0.00024 0.00000 -0.01249 -0.01298 2.10452 A11 2.10958 -0.00011 0.00000 -0.00848 -0.00832 2.10125 A12 2.14531 0.00039 0.00000 -0.01108 -0.01413 2.13117 A13 2.12696 -0.00022 0.00000 -0.01393 -0.01440 2.11255 A14 1.71868 0.00299 0.00000 0.03172 0.03204 1.75072 A15 1.97709 0.00018 0.00000 0.00060 -0.00053 1.97657 A16 1.79063 -0.00006 0.00000 -0.01159 -0.01183 1.77880 A17 1.50341 0.00459 0.00000 -0.06506 -0.06470 1.43871 A18 1.50635 0.00066 0.00000 0.05979 0.06075 1.56710 A19 1.50642 -0.00091 0.00000 0.04730 0.04744 1.55386 A20 1.91793 -0.00043 0.00000 0.00174 0.00157 1.91950 A21 1.97557 -0.00013 0.00000 0.06466 0.06453 2.04010 A22 1.72648 0.00040 0.00000 -0.00164 -0.00085 1.72564 A23 1.99300 -0.00025 0.00000 0.00143 -0.00225 1.99075 A24 2.12599 -0.00068 0.00000 -0.01692 -0.01893 2.10706 A25 2.13078 0.00111 0.00000 -0.01363 -0.01453 2.11626 A26 1.91798 -0.00138 0.00000 0.00105 0.00071 1.91868 A27 1.51065 0.00028 0.00000 0.04947 0.04998 1.56063 A28 1.51471 0.00094 0.00000 0.06210 0.06316 1.57787 A29 1.72228 -0.00008 0.00000 -0.00253 -0.00148 1.72079 A30 1.23095 0.00035 0.00000 0.04621 0.04618 1.27713 A31 1.98673 -0.00014 0.00000 0.06560 0.06540 2.05214 A32 2.12913 0.00071 0.00000 -0.01453 -0.01600 2.11314 A33 2.12437 -0.00060 0.00000 -0.01728 -0.01938 2.10500 A34 1.99278 -0.00002 0.00000 0.00015 -0.00337 1.98940 D1 0.02219 -0.00013 0.00000 0.00371 0.00349 0.02567 D2 2.85545 0.00257 0.00000 -0.09977 -0.09971 2.75574 D3 -1.90541 -0.00195 0.00000 0.00031 0.00048 -1.90493 D4 2.98386 0.00038 0.00000 -0.01565 -0.01556 2.96830 D5 -0.46606 0.00308 0.00000 -0.11913 -0.11876 -0.58482 D6 1.05626 -0.00144 0.00000 -0.01905 -0.01856 1.03770 D7 0.00019 -0.00002 0.00000 -0.00129 -0.00127 -0.00109 D8 2.97036 0.00055 0.00000 -0.02236 -0.02239 2.94797 D9 -2.96803 -0.00051 0.00000 0.01984 0.01987 -2.94816 D10 0.00214 0.00007 0.00000 -0.00122 -0.00125 0.00090 D11 -0.91295 0.00149 0.00000 0.00099 0.00091 -0.91203 D12 -3.05730 0.00085 0.00000 -0.00294 -0.00236 -3.05966 D13 1.22788 0.00099 0.00000 0.00701 0.00629 1.23417 D14 -3.10178 0.00049 0.00000 0.00775 0.00823 -3.09355 D15 1.03706 -0.00015 0.00000 0.00382 0.00495 1.04201 D16 -0.96095 -0.00002 0.00000 0.01378 0.01361 -0.94735 D17 0.45779 -0.00245 0.00000 0.11974 0.11936 0.57714 D18 -2.97903 -0.00093 0.00000 0.01564 0.01572 -2.96331 D19 -1.04832 0.00106 0.00000 0.01861 0.01812 -1.03020 D20 -2.86172 -0.00184 0.00000 0.10041 0.10030 -2.76142 D21 -0.01536 -0.00031 0.00000 -0.00369 -0.00334 -0.01869 D22 1.91536 0.00168 0.00000 -0.00072 -0.00094 1.91442 D23 -2.06119 0.00004 0.00000 -0.07948 -0.07911 -2.14030 D24 1.35277 -0.00129 0.00000 0.01862 0.01912 1.37188 D25 -1.23320 -0.00079 0.00000 -0.01092 -0.01004 -1.24324 D26 3.05055 -0.00056 0.00000 -0.00161 -0.00149 3.04906 D27 0.90608 -0.00133 0.00000 -0.00564 -0.00535 0.90074 D28 0.95657 0.00010 0.00000 -0.01788 -0.01759 0.93899 D29 -1.04286 0.00033 0.00000 -0.00856 -0.00903 -1.05190 D30 3.09586 -0.00045 0.00000 -0.01259 -0.01289 3.08296 D31 -2.14189 -0.00018 0.00000 -0.01254 -0.01420 -2.15609 D32 0.00338 -0.00021 0.00000 0.00259 0.00256 0.00594 D33 0.46163 -0.00081 0.00000 0.00572 0.00512 0.46675 D34 1.72540 -0.00048 0.00000 0.05925 0.05873 1.78412 D35 -1.72157 -0.00017 0.00000 -0.06857 -0.06845 -1.79002 D36 -0.45450 0.00027 0.00000 -0.00256 -0.00191 -0.45641 D37 0.00375 -0.00034 0.00000 0.00057 0.00065 0.00440 D38 1.26752 0.00000 0.00000 0.05410 0.05425 1.32177 D39 -2.17945 0.00030 0.00000 -0.07372 -0.07292 -2.25237 D40 1.71849 0.00002 0.00000 0.07151 0.07137 1.78986 D41 2.17674 -0.00058 0.00000 0.07463 0.07393 2.25066 D42 -2.84268 -0.00025 0.00000 0.12816 0.12754 -2.71515 D43 -0.00646 0.00006 0.00000 0.00034 0.00036 -0.00610 D44 -1.71401 0.00073 0.00000 -0.05224 -0.05175 -1.76576 D45 -1.25576 0.00013 0.00000 -0.04912 -0.04919 -1.30496 D46 0.00800 0.00046 0.00000 0.00442 0.00441 0.01242 D47 2.84422 0.00077 0.00000 -0.12341 -0.12276 2.72146 Item Value Threshold Converged? Maximum Force 0.016014 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.079497 0.001800 NO RMS Displacement 0.025426 0.001200 NO Predicted change in Energy= 4.722700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225308 -0.771466 -0.289824 2 1 0 1.772492 -1.315637 -1.058871 3 6 0 0.313171 -1.420856 0.504955 4 1 0 0.138518 -2.484209 0.399311 5 1 0 0.015797 -1.035491 1.475251 6 6 0 1.298905 0.645392 -0.292816 7 1 0 1.900389 1.126277 -1.063691 8 6 0 0.460748 1.389761 0.499018 9 1 0 0.120413 1.039216 1.468048 10 1 0 0.393981 2.464149 0.385740 11 6 0 -1.418336 0.755208 -0.237282 12 1 0 -1.238342 1.301159 -1.155635 13 1 0 -1.898468 1.339871 0.536839 14 6 0 -1.483283 -0.617819 -0.237715 15 1 0 -2.027238 -1.152005 0.531653 16 1 0 -1.360888 -1.175750 -1.158769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089479 0.000000 3 C 1.373090 2.141551 0.000000 4 H 2.142314 2.482282 1.082766 0.000000 5 H 2.155949 3.096164 1.085547 1.808726 0.000000 6 C 1.418771 2.157953 2.424354 3.408803 2.756410 7 H 2.157785 2.445266 3.386415 4.275532 3.830295 8 C 2.424402 3.386276 2.814495 3.888626 2.651954 9 H 2.754900 3.828840 2.648897 3.681989 2.077355 10 H 3.408328 4.274807 3.887674 4.954966 3.684772 11 C 3.053252 3.891631 2.878244 3.650050 2.862885 12 H 3.333913 3.990251 3.546000 4.317709 3.735553 13 H 3.859935 4.803537 3.537511 4.334953 3.191767 14 C 2.713446 3.429478 2.103253 2.553322 2.314291 15 H 3.376195 4.122438 2.355952 2.546131 2.253429 16 H 2.758065 3.138092 2.372874 2.527429 2.975399 6 7 8 9 10 6 C 0.000000 7 H 1.089625 0.000000 8 C 1.372440 2.141040 0.000000 9 H 2.155129 3.096062 1.085232 0.000000 10 H 2.141776 2.481938 1.082405 1.810156 0.000000 11 C 2.720026 3.440143 2.115597 2.314424 2.567709 12 H 2.759005 3.144943 2.373316 2.966233 2.528411 13 H 3.375474 4.127788 2.360046 2.243530 2.557764 14 C 3.056028 3.895297 2.890053 2.868315 3.662150 15 H 3.869575 4.812686 3.556924 3.207910 4.354327 16 H 3.337803 3.993031 3.556467 3.741723 4.325961 11 12 13 14 15 11 C 0.000000 12 H 1.083436 0.000000 13 H 1.082414 1.817068 0.000000 14 C 1.374562 2.141272 2.145895 0.000000 15 H 2.144641 3.080148 2.495206 1.083130 0.000000 16 H 2.140336 2.479940 3.080979 1.083794 1.817172 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234816 0.753853 -0.277792 2 1 0 -1.797797 1.289926 -1.041103 3 6 0 -0.323445 1.416364 0.506973 4 1 0 -0.164900 2.482017 0.399137 5 1 0 -0.010313 1.035661 1.474147 6 6 0 -1.288513 -0.663901 -0.279559 7 1 0 -1.891394 -1.153546 -1.043802 8 6 0 -0.431546 -1.396052 0.503482 9 1 0 -0.085821 -1.040314 1.468704 10 1 0 -0.350897 -2.469448 0.389827 11 6 0 1.430442 -0.735489 -0.253093 12 1 0 1.248321 -1.284337 -1.169299 13 1 0 1.927005 -1.312991 0.516021 14 6 0 1.476069 0.638315 -0.254646 15 1 0 2.020664 1.180446 0.508689 16 1 0 1.335991 1.194048 -1.174508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4190085 3.8784718 2.4604382 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 144.2035810073 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW\reaction_TS_freeze_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000098 -0.005418 -0.007050 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113075787062 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 0.002752107 0.006394963 -0.003371946 2 1 0.000429951 0.000053399 0.000238549 3 6 -0.000909400 -0.004412422 0.003816755 4 1 0.000224447 -0.000208408 0.000088301 5 1 0.000415233 0.000219449 0.000548496 6 6 0.002196682 -0.006654007 -0.003469016 7 1 0.000393111 -0.000102041 0.000214797 8 6 -0.000537196 0.004128184 0.003714793 9 1 0.000450491 -0.000050707 0.000688079 10 1 0.000153022 0.000187838 0.000203783 11 6 -0.001990665 0.005181290 -0.001410129 12 1 0.000076125 0.000270886 -0.000217977 13 1 -0.000527753 0.000104958 0.000231339 14 6 -0.003143186 -0.004663867 -0.001369919 15 1 -0.000200441 -0.000117394 0.000222623 16 1 0.000217470 -0.000332119 -0.000128528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006654007 RMS 0.002308857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006163383 RMS 0.001113246 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 --- -0.04740 0.00171 0.00640 0.00875 0.01005 Eigenvalues --- 0.01232 0.01330 0.01516 0.01659 0.01882 Eigenvalues --- 0.02109 0.02338 0.02626 0.02705 0.03151 Eigenvalues --- 0.03440 0.04109 0.04287 0.04638 0.05468 Eigenvalues --- 0.05871 0.06118 0.06640 0.08080 0.09285 Eigenvalues --- 0.10753 0.10961 0.12175 0.21751 0.22601 Eigenvalues --- 0.25019 0.26067 0.26445 0.27066 0.27222 Eigenvalues --- 0.27311 0.27687 0.27897 0.40064 0.59812 Eigenvalues --- 0.61251 0.68399 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D2 D17 1 0.54784 0.50634 0.23378 0.20040 -0.19951 D20 A17 D47 D42 R13 1 -0.16922 0.16583 0.16059 -0.15623 0.12556 RFO step: Lambda0=2.655203665D-05 Lambda=-4.09383171D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00721003 RMS(Int)= 0.00006387 Iteration 2 RMS(Cart)= 0.00005021 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 0.00002 0.00000 0.00042 0.00042 2.05924 R2 2.59476 0.00542 0.00000 0.01285 0.01286 2.60763 R3 2.68109 -0.00309 0.00000 -0.01650 -0.01648 2.66461 R4 2.04613 0.00016 0.00000 -0.00111 -0.00111 2.04502 R5 2.05139 0.00009 0.00000 0.00038 0.00040 2.05179 R6 3.97457 0.00226 0.00000 0.00638 0.00638 3.98095 R7 4.37338 0.00105 0.00000 0.03161 0.03159 4.40497 R8 2.05909 0.00002 0.00000 0.00028 0.00028 2.05938 R9 2.59354 0.00554 0.00000 0.01326 0.01326 2.60680 R10 2.05079 0.00018 0.00000 0.00039 0.00044 2.05123 R11 2.04545 0.00016 0.00000 -0.00070 -0.00070 2.04475 R12 3.99790 0.00177 0.00000 -0.00559 -0.00558 3.99232 R13 4.37363 0.00082 0.00000 0.03771 0.03764 4.41127 R14 4.23966 0.00066 0.00000 0.06476 0.06480 4.30446 R15 2.04740 0.00033 0.00000 -0.00023 -0.00023 2.04716 R16 2.04547 0.00031 0.00000 0.00066 0.00065 2.04612 R17 2.59755 0.00616 0.00000 0.01380 0.01378 2.61132 R18 2.04682 0.00032 0.00000 -0.00009 -0.00009 2.04672 R19 2.04807 0.00030 0.00000 -0.00046 -0.00046 2.04762 A1 2.10134 -0.00008 0.00000 -0.00491 -0.00495 2.09638 A2 2.06152 -0.00036 0.00000 0.00436 0.00433 2.06585 A3 2.10364 0.00054 0.00000 0.00300 0.00298 2.10662 A4 2.11197 0.00019 0.00000 -0.00219 -0.00217 2.10979 A5 2.13112 -0.00013 0.00000 -0.00647 -0.00650 2.12462 A6 1.75426 0.00004 0.00000 -0.00972 -0.00972 1.74454 A7 1.97322 0.00002 0.00000 0.00450 0.00443 1.97765 A8 1.77495 0.00022 0.00000 0.00808 0.00805 1.78300 A9 2.06106 -0.00035 0.00000 0.00455 0.00453 2.06559 A10 2.10452 0.00051 0.00000 0.00244 0.00242 2.10694 A11 2.10125 -0.00007 0.00000 -0.00483 -0.00486 2.09639 A12 2.13117 -0.00001 0.00000 -0.00540 -0.00542 2.12575 A13 2.11255 0.00020 0.00000 -0.00217 -0.00218 2.11037 A14 1.75072 0.00010 0.00000 -0.00780 -0.00781 1.74291 A15 1.97657 -0.00012 0.00000 0.00156 0.00145 1.97801 A16 1.77880 0.00011 0.00000 0.00259 0.00257 1.78137 A17 1.43871 0.00053 0.00000 -0.02064 -0.02064 1.41807 A18 1.56710 0.00015 0.00000 0.00681 0.00686 1.57396 A19 1.55386 -0.00003 0.00000 0.01230 0.01230 1.56616 A20 1.91950 -0.00032 0.00000 -0.00204 -0.00205 1.91745 A21 2.04010 0.00005 0.00000 0.00401 0.00398 2.04408 A22 1.72564 -0.00010 0.00000 -0.00340 -0.00337 1.72227 A23 1.99075 -0.00007 0.00000 0.00161 0.00153 1.99228 A24 2.10706 -0.00009 0.00000 -0.00141 -0.00147 2.10559 A25 2.11626 0.00024 0.00000 -0.00646 -0.00648 2.10977 A26 1.91868 -0.00041 0.00000 0.00070 0.00070 1.91939 A27 1.56063 0.00014 0.00000 0.00659 0.00658 1.56720 A28 1.57787 0.00011 0.00000 -0.00125 -0.00124 1.57663 A29 1.72079 -0.00019 0.00000 0.00064 0.00063 1.72142 A30 1.27713 0.00016 0.00000 0.00859 0.00864 1.28577 A31 2.05214 -0.00003 0.00000 -0.00398 -0.00398 2.04816 A32 2.11314 0.00020 0.00000 -0.00434 -0.00434 2.10880 A33 2.10500 -0.00006 0.00000 -0.00029 -0.00031 2.10469 A34 1.98940 -0.00007 0.00000 0.00242 0.00241 1.99181 D1 0.02567 -0.00008 0.00000 -0.00993 -0.00991 0.01576 D2 2.75574 0.00018 0.00000 -0.02114 -0.02113 2.73461 D3 -1.90493 -0.00046 0.00000 -0.01210 -0.01208 -1.91701 D4 2.96830 0.00045 0.00000 0.00501 0.00501 2.97331 D5 -0.58482 0.00071 0.00000 -0.00620 -0.00621 -0.59103 D6 1.03770 0.00007 0.00000 0.00283 0.00284 1.04054 D7 -0.00109 0.00001 0.00000 0.00279 0.00279 0.00170 D8 2.94797 0.00053 0.00000 0.01480 0.01485 2.96282 D9 -2.94816 -0.00054 0.00000 -0.01078 -0.01084 -2.95900 D10 0.00090 -0.00002 0.00000 0.00123 0.00122 0.00212 D11 -0.91203 0.00050 0.00000 0.00097 0.00098 -0.91105 D12 -3.05966 0.00031 0.00000 0.00273 0.00272 -3.05694 D13 1.23417 0.00038 0.00000 0.00028 0.00028 1.23445 D14 -3.09355 0.00020 0.00000 0.00407 0.00411 -3.08944 D15 1.04201 0.00001 0.00000 0.00583 0.00585 1.04786 D16 -0.94735 0.00008 0.00000 0.00338 0.00341 -0.94394 D17 0.57714 -0.00063 0.00000 0.01135 0.01135 0.58849 D18 -2.96331 -0.00045 0.00000 -0.00655 -0.00656 -2.96987 D19 -1.03020 -0.00016 0.00000 -0.00981 -0.00982 -1.04002 D20 -2.76142 -0.00012 0.00000 0.02469 0.02467 -2.73675 D21 -0.01869 0.00006 0.00000 0.00678 0.00677 -0.01193 D22 1.91442 0.00035 0.00000 0.00353 0.00351 1.91792 D23 -2.14030 0.00025 0.00000 -0.00146 -0.00148 -2.14178 D24 1.37188 0.00002 0.00000 0.01582 0.01581 1.38769 D25 -1.24324 -0.00034 0.00000 0.00492 0.00494 -1.23830 D26 3.04906 -0.00027 0.00000 0.00359 0.00355 3.05261 D27 0.90074 -0.00045 0.00000 0.00585 0.00582 0.90656 D28 0.93899 -0.00005 0.00000 0.00052 0.00051 0.93950 D29 -1.05190 0.00003 0.00000 -0.00081 -0.00088 -1.05277 D30 3.08296 -0.00015 0.00000 0.00144 0.00140 3.08436 D31 -2.15609 -0.00019 0.00000 -0.00076 -0.00072 -2.15681 D32 0.00594 -0.00004 0.00000 -0.00321 -0.00324 0.00271 D33 0.46675 -0.00011 0.00000 -0.00694 -0.00699 0.45976 D34 1.78412 -0.00004 0.00000 0.00347 0.00343 1.78755 D35 -1.79002 0.00014 0.00000 -0.00196 -0.00200 -1.79201 D36 -0.45641 -0.00003 0.00000 0.00189 0.00193 -0.45448 D37 0.00440 -0.00010 0.00000 -0.00184 -0.00182 0.00258 D38 1.32177 -0.00003 0.00000 0.00857 0.00860 1.33036 D39 -2.25237 0.00014 0.00000 0.00314 0.00317 -2.24920 D40 1.78986 -0.00011 0.00000 0.00331 0.00331 1.79317 D41 2.25066 -0.00019 0.00000 -0.00042 -0.00044 2.25022 D42 -2.71515 -0.00012 0.00000 0.00999 0.00997 -2.70517 D43 -0.00610 0.00006 0.00000 0.00456 0.00455 -0.00155 D44 -1.76576 0.00010 0.00000 -0.01423 -0.01420 -1.77996 D45 -1.30496 0.00002 0.00000 -0.01795 -0.01795 -1.32291 D46 0.01242 0.00010 0.00000 -0.00755 -0.00754 0.00488 D47 2.72146 0.00027 0.00000 -0.01298 -0.01296 2.70850 Item Value Threshold Converged? Maximum Force 0.006163 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.028667 0.001800 NO RMS Displacement 0.007212 0.001200 NO Predicted change in Energy=-1.937996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221725 -0.767871 -0.294874 2 1 0 1.773643 -1.315926 -1.058076 3 6 0 0.312460 -1.425398 0.508253 4 1 0 0.145869 -2.489467 0.402839 5 1 0 0.028476 -1.040526 1.482985 6 6 0 1.293051 0.640372 -0.298084 7 1 0 1.896150 1.126223 -1.064784 8 6 0 0.457207 1.390096 0.503282 9 1 0 0.135583 1.040596 1.479315 10 1 0 0.396210 2.464595 0.391350 11 6 0 -1.417385 0.761454 -0.241012 12 1 0 -1.238157 1.304692 -1.160978 13 1 0 -1.911664 1.342470 0.527411 14 6 0 -1.484151 -0.618784 -0.239714 15 1 0 -2.036299 -1.146995 0.527872 16 1 0 -1.359553 -1.177729 -1.159572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089704 0.000000 3 C 1.379897 2.144860 0.000000 4 H 2.146663 2.482160 1.082177 0.000000 5 H 2.158464 3.094906 1.085761 1.811056 0.000000 6 C 1.410052 2.153058 2.424694 3.406348 2.756224 7 H 2.152952 2.445229 3.390175 4.276753 3.830683 8 C 2.424534 3.390192 2.819217 3.893331 2.655476 9 H 2.756448 3.830769 2.656195 3.690562 2.083880 10 H 3.406056 4.276739 3.892650 4.960396 3.689549 11 C 3.050678 3.894324 2.887228 3.664259 2.882674 12 H 3.331167 3.993641 3.555859 4.330900 3.754323 13 H 3.866241 4.812725 3.550801 4.351172 3.218064 14 C 2.710541 3.430589 2.106630 2.563063 2.331007 15 H 3.381622 4.130306 2.365283 2.565097 2.277470 16 H 2.752941 3.137884 2.374575 2.535366 2.988069 6 7 8 9 10 6 C 0.000000 7 H 1.089775 0.000000 8 C 1.379460 2.144532 0.000000 9 H 2.158485 3.095056 1.085465 0.000000 10 H 2.146494 2.482214 1.082034 1.810903 0.000000 11 C 2.713739 3.433827 2.112643 2.334342 2.567040 12 H 2.755526 3.140857 2.377249 2.987985 2.535005 13 H 3.382985 4.132953 2.369473 2.277821 2.569817 14 C 3.049874 3.892586 2.890764 2.886545 3.666228 15 H 3.868004 4.813339 3.557388 3.226123 4.356526 16 H 3.329259 3.989584 3.558009 3.757676 4.330657 11 12 13 14 15 11 C 0.000000 12 H 1.083313 0.000000 13 H 1.082758 1.818157 0.000000 14 C 1.381853 2.146858 2.148899 0.000000 15 H 2.148584 3.082209 2.492582 1.083080 0.000000 16 H 2.146516 2.485388 3.082555 1.083551 1.818350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251654 0.717372 -0.284017 2 1 0 -1.832392 1.241654 -1.042520 3 6 0 -0.362162 1.412163 0.509825 4 1 0 -0.239654 2.481941 0.401776 5 1 0 -0.053726 1.040412 1.482216 6 6 0 -1.266109 -0.692605 -0.285141 7 1 0 -1.856285 -1.203457 -1.045623 8 6 0 -0.393190 -1.406883 0.509044 9 1 0 -0.076776 -1.043340 1.481645 10 1 0 -0.289927 -2.478199 0.397618 11 6 0 1.447422 -0.704140 -0.253555 12 1 0 1.281629 -1.255439 -1.171241 13 1 0 1.971951 -1.263674 0.510747 14 6 0 1.458433 0.677669 -0.254271 15 1 0 1.996001 1.228790 0.507535 16 1 0 1.302736 1.229858 -1.173471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4018962 3.8774843 2.4609086 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 144.1023477935 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW\reaction_TS_freeze_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000435 0.000718 -0.013013 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112849928950 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.000996255 0.000846211 -0.000875199 2 1 0.000075045 -0.000021808 0.000035519 3 6 -0.001863588 -0.000208811 0.000427304 4 1 -0.000054570 0.000021875 0.000000166 5 1 0.000108671 -0.000026075 0.000062437 6 6 0.000982229 -0.001029889 -0.000937992 7 1 0.000097073 0.000012104 0.000052740 8 6 -0.002120674 0.000533539 0.000306518 9 1 0.000067279 -0.000036153 0.000088183 10 1 0.000010558 0.000027924 0.000050455 11 6 0.001236563 0.001949394 0.000493011 12 1 -0.000026130 -0.000001623 -0.000073201 13 1 -0.000097923 0.000015327 0.000027545 14 6 0.000694281 -0.002105365 0.000402114 15 1 -0.000047519 0.000008591 -0.000004754 16 1 -0.000057550 0.000014758 -0.000054847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120674 RMS 0.000717135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679744 RMS 0.000306303 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05980 0.00184 0.00803 0.00910 0.01008 Eigenvalues --- 0.01293 0.01379 0.01531 0.01690 0.01889 Eigenvalues --- 0.02110 0.02404 0.02663 0.02798 0.03252 Eigenvalues --- 0.03482 0.04142 0.04282 0.04670 0.05472 Eigenvalues --- 0.05864 0.06192 0.06635 0.08083 0.09280 Eigenvalues --- 0.10751 0.10964 0.12174 0.21736 0.22590 Eigenvalues --- 0.25010 0.26066 0.26444 0.27065 0.27221 Eigenvalues --- 0.27301 0.27687 0.27894 0.39805 0.59812 Eigenvalues --- 0.61232 0.67694 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D2 D17 1 -0.52270 -0.50111 -0.23065 -0.21828 0.20692 D20 A17 D47 D42 R3 1 0.19556 -0.19225 -0.16374 0.15034 -0.12522 RFO step: Lambda0=4.763296724D-05 Lambda=-1.94832971D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232763 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 0.00002 0.00000 -0.00005 -0.00005 2.05919 R2 2.60763 0.00150 0.00000 -0.00052 -0.00052 2.60711 R3 2.66461 -0.00020 0.00000 0.00228 0.00228 2.66689 R4 2.04502 -0.00001 0.00000 -0.00035 -0.00035 2.04467 R5 2.05179 0.00007 0.00000 -0.00026 -0.00025 2.05154 R6 3.98095 -0.00079 0.00000 0.01274 0.01274 3.99369 R7 4.40497 -0.00015 0.00000 0.00157 0.00156 4.40653 R8 2.05938 0.00002 0.00000 -0.00008 -0.00008 2.05929 R9 2.60680 0.00161 0.00000 -0.00027 -0.00027 2.60653 R10 2.05123 0.00010 0.00000 0.00000 0.00001 2.05124 R11 2.04475 0.00002 0.00000 -0.00028 -0.00028 2.04447 R12 3.99232 -0.00077 0.00000 0.00990 0.00991 4.00222 R13 4.41127 -0.00022 0.00000 -0.00634 -0.00634 4.40493 R14 4.30446 -0.00008 0.00000 -0.01407 -0.01407 4.29039 R15 2.04716 0.00006 0.00000 -0.00009 -0.00009 2.04707 R16 2.04612 0.00011 0.00000 0.00003 0.00002 2.04614 R17 2.61132 0.00168 0.00000 -0.00071 -0.00071 2.61062 R18 2.04672 0.00002 0.00000 -0.00031 -0.00031 2.04641 R19 2.04762 0.00003 0.00000 -0.00023 -0.00023 2.04739 A1 2.09638 0.00002 0.00000 0.00050 0.00050 2.09688 A2 2.06585 0.00000 0.00000 -0.00071 -0.00071 2.06514 A3 2.10662 -0.00002 0.00000 0.00044 0.00044 2.10706 A4 2.10979 0.00000 0.00000 0.00129 0.00129 2.11108 A5 2.12462 -0.00007 0.00000 0.00047 0.00046 2.12508 A6 1.74454 -0.00003 0.00000 0.00023 0.00023 1.74476 A7 1.97765 0.00000 0.00000 0.00079 0.00078 1.97844 A8 1.78300 -0.00006 0.00000 -0.00176 -0.00176 1.78124 A9 2.06559 0.00001 0.00000 -0.00061 -0.00061 2.06498 A10 2.10694 -0.00005 0.00000 0.00041 0.00041 2.10735 A11 2.09639 0.00003 0.00000 0.00046 0.00046 2.09685 A12 2.12575 -0.00010 0.00000 0.00031 0.00030 2.12605 A13 2.11037 0.00002 0.00000 0.00110 0.00110 2.11147 A14 1.74291 -0.00005 0.00000 0.00121 0.00120 1.74410 A15 1.97801 0.00000 0.00000 0.00072 0.00072 1.97873 A16 1.78137 0.00001 0.00000 0.00105 0.00105 1.78242 A17 1.41807 -0.00024 0.00000 0.00757 0.00757 1.42564 A18 1.57396 -0.00002 0.00000 -0.00400 -0.00399 1.56997 A19 1.56616 0.00007 0.00000 -0.00363 -0.00363 1.56253 A20 1.91745 0.00004 0.00000 0.00078 0.00078 1.91823 A21 2.04408 0.00004 0.00000 -0.00343 -0.00343 2.04065 A22 1.72227 -0.00004 0.00000 0.00076 0.00076 1.72303 A23 1.99228 0.00004 0.00000 0.00132 0.00130 1.99359 A24 2.10559 0.00002 0.00000 0.00077 0.00076 2.10635 A25 2.10977 -0.00010 0.00000 0.00069 0.00069 2.11046 A26 1.91939 -0.00002 0.00000 -0.00164 -0.00164 1.91775 A27 1.56720 0.00004 0.00000 -0.00328 -0.00328 1.56392 A28 1.57663 0.00000 0.00000 -0.00256 -0.00256 1.57407 A29 1.72142 -0.00008 0.00000 -0.00166 -0.00166 1.71976 A30 1.28577 0.00004 0.00000 -0.00263 -0.00263 1.28314 A31 2.04816 0.00005 0.00000 -0.00273 -0.00274 2.04542 A32 2.10880 -0.00005 0.00000 0.00132 0.00131 2.11011 A33 2.10469 0.00003 0.00000 0.00087 0.00086 2.10555 A34 1.99181 0.00001 0.00000 0.00094 0.00092 1.99274 D1 0.01576 -0.00002 0.00000 -0.00157 -0.00158 0.01419 D2 2.73461 -0.00023 0.00000 0.00585 0.00585 2.74046 D3 -1.91701 0.00007 0.00000 -0.00010 -0.00010 -1.91711 D4 2.97331 -0.00003 0.00000 -0.00020 -0.00020 2.97311 D5 -0.59103 -0.00024 0.00000 0.00722 0.00722 -0.58381 D6 1.04054 0.00006 0.00000 0.00127 0.00127 1.04181 D7 0.00170 -0.00002 0.00000 -0.00229 -0.00229 -0.00058 D8 2.96282 -0.00002 0.00000 -0.00058 -0.00058 2.96224 D9 -2.95900 -0.00001 0.00000 -0.00375 -0.00375 -2.96275 D10 0.00212 -0.00001 0.00000 -0.00204 -0.00204 0.00007 D11 -0.91105 -0.00008 0.00000 -0.00041 -0.00041 -0.91146 D12 -3.05694 -0.00004 0.00000 -0.00005 -0.00005 -3.05699 D13 1.23445 -0.00005 0.00000 -0.00097 -0.00098 1.23347 D14 -3.08944 -0.00004 0.00000 -0.00126 -0.00126 -3.09069 D15 1.04786 -0.00001 0.00000 -0.00090 -0.00090 1.04696 D16 -0.94394 -0.00002 0.00000 -0.00182 -0.00182 -0.94576 D17 0.58849 0.00020 0.00000 -0.00714 -0.00714 0.58136 D18 -2.96987 0.00000 0.00000 -0.00083 -0.00083 -2.97070 D19 -1.04002 -0.00002 0.00000 0.00177 0.00177 -1.03825 D20 -2.73675 0.00019 0.00000 -0.00551 -0.00550 -2.74226 D21 -0.01193 -0.00001 0.00000 0.00080 0.00080 -0.01112 D22 1.91792 -0.00002 0.00000 0.00340 0.00340 1.92132 D23 -2.14178 -0.00013 0.00000 0.00318 0.00318 -2.13860 D24 1.38769 0.00005 0.00000 -0.00278 -0.00279 1.38490 D25 -1.23830 0.00002 0.00000 -0.00113 -0.00112 -1.23942 D26 3.05261 -0.00002 0.00000 -0.00245 -0.00246 3.05016 D27 0.90656 0.00005 0.00000 -0.00183 -0.00183 0.90473 D28 0.93950 0.00003 0.00000 0.00091 0.00091 0.94041 D29 -1.05277 -0.00001 0.00000 -0.00042 -0.00043 -1.05320 D30 3.08436 0.00005 0.00000 0.00020 0.00020 3.08456 D31 -2.15681 0.00002 0.00000 0.00028 0.00027 -2.15654 D32 0.00271 0.00000 0.00000 0.00099 0.00099 0.00370 D33 0.45976 0.00002 0.00000 0.00037 0.00037 0.46012 D34 1.78755 0.00002 0.00000 -0.00364 -0.00365 1.78390 D35 -1.79201 0.00000 0.00000 0.00493 0.00493 -1.78709 D36 -0.45448 -0.00003 0.00000 0.00026 0.00027 -0.45421 D37 0.00258 -0.00001 0.00000 -0.00036 -0.00035 0.00222 D38 1.33036 -0.00001 0.00000 -0.00437 -0.00437 1.32600 D39 -2.24920 -0.00003 0.00000 0.00420 0.00421 -2.24499 D40 1.79317 0.00001 0.00000 -0.00315 -0.00315 1.79002 D41 2.25022 0.00003 0.00000 -0.00377 -0.00377 2.24645 D42 -2.70517 0.00003 0.00000 -0.00779 -0.00779 -2.71296 D43 -0.00155 0.00001 0.00000 0.00078 0.00078 -0.00077 D44 -1.77996 -0.00006 0.00000 0.00471 0.00471 -1.77525 D45 -1.32291 -0.00005 0.00000 0.00409 0.00408 -1.31883 D46 0.00488 -0.00004 0.00000 0.00007 0.00007 0.00495 D47 2.70850 -0.00007 0.00000 0.00864 0.00864 2.71715 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.008577 0.001800 NO RMS Displacement 0.002327 0.001200 NO Predicted change in Energy= 1.409348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223077 -0.768451 -0.295046 2 1 0 1.775212 -1.315946 -1.058456 3 6 0 0.314939 -1.426187 0.508715 4 1 0 0.147117 -2.489936 0.403911 5 1 0 0.026921 -1.038779 1.481108 6 6 0 1.294991 0.640971 -0.298090 7 1 0 1.900330 1.125984 -1.063493 8 6 0 0.459103 1.391339 0.502382 9 1 0 0.131064 1.039653 1.475495 10 1 0 0.398692 2.465841 0.391594 11 6 0 -1.421212 0.761059 -0.240992 12 1 0 -1.239395 1.305321 -1.159787 13 1 0 -1.910863 1.342317 0.530223 14 6 0 -1.488690 -0.618771 -0.240512 15 1 0 -2.036668 -1.148492 0.528783 16 1 0 -1.361451 -1.178123 -1.159620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089678 0.000000 3 C 1.379624 2.144895 0.000000 4 H 2.147031 2.483437 1.081994 0.000000 5 H 2.158376 3.095598 1.085628 1.811258 0.000000 6 C 1.411259 2.153670 2.425815 3.407785 2.755922 7 H 2.153617 2.445138 3.390999 4.278073 3.830255 8 C 2.425746 3.390833 2.821219 3.895039 2.655214 9 H 2.756184 3.830532 2.654965 3.688706 2.081048 10 H 3.407599 4.277776 3.894690 4.962174 3.688850 11 C 3.055255 3.898630 2.891423 3.666677 2.881342 12 H 3.333478 3.996143 3.558228 4.332613 3.751358 13 H 3.867556 4.814292 3.552361 4.351712 3.213846 14 C 2.716442 3.436297 2.113371 2.567568 2.331835 15 H 3.383647 4.132529 2.368032 2.565927 2.275381 16 H 2.755922 3.141318 2.378058 2.537964 2.986710 6 7 8 9 10 6 C 0.000000 7 H 1.089732 0.000000 8 C 1.379317 2.144648 0.000000 9 H 2.158535 3.095838 1.085468 0.000000 10 H 2.146897 2.483428 1.081886 1.811209 0.000000 11 C 2.719456 3.441267 2.117886 2.330987 2.572644 12 H 2.758078 3.146317 2.378045 2.982188 2.537108 13 H 3.384596 4.136656 2.370636 2.270377 2.572075 14 C 3.056001 3.899605 2.895916 2.884207 3.671048 15 H 3.871156 4.817524 3.560943 3.222314 4.360413 16 H 3.332870 3.994667 3.560731 3.753660 4.333918 11 12 13 14 15 11 C 0.000000 12 H 1.083265 0.000000 13 H 1.082770 1.818894 0.000000 14 C 1.381479 2.146938 2.148983 0.000000 15 H 2.148890 3.083523 2.493984 1.082913 0.000000 16 H 2.146597 2.486441 3.083836 1.083432 1.818654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250803 0.721799 -0.284297 2 1 0 -1.829957 1.247281 -1.043143 3 6 0 -0.360421 1.414020 0.510316 4 1 0 -0.233303 2.483131 0.402828 5 1 0 -0.049224 1.038975 1.480411 6 6 0 -1.270204 -0.689327 -0.285173 7 1 0 -1.864090 -1.197618 -1.044419 8 6 0 -0.399609 -1.406926 0.508320 9 1 0 -0.075940 -1.041900 1.477977 10 1 0 -0.300248 -2.478589 0.398122 11 6 0 1.448998 -0.708127 -0.253110 12 1 0 1.279115 -1.260075 -1.169601 13 1 0 1.967043 -1.269665 0.514155 14 6 0 1.465044 0.673257 -0.254725 15 1 0 1.999982 1.224096 0.508897 16 1 0 1.308597 1.226189 -1.173211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990842 3.8643264 2.4543172 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 144.0387610514 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW\reaction_TS_freeze_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000029 0.000172 0.001527 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860432330 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 -0.000092072 -0.000230720 0.000025577 2 1 0.000009167 -0.000007323 0.000006567 3 6 0.000359000 -0.000114382 0.000111889 4 1 -0.000018285 0.000020130 -0.000017492 5 1 -0.000009867 0.000001121 -0.000012961 6 6 -0.000039353 0.000209896 -0.000027605 7 1 -0.000006367 0.000005251 -0.000006342 8 6 0.000245414 0.000049921 0.000133511 9 1 0.000067230 -0.000000816 0.000046699 10 1 -0.000018659 -0.000009325 -0.000005335 11 6 -0.000286004 -0.000149999 -0.000142246 12 1 0.000042728 -0.000004215 0.000020940 13 1 -0.000005896 0.000000259 -0.000031550 14 6 -0.000383321 0.000228364 -0.000159404 15 1 0.000067669 0.000005730 0.000017016 16 1 0.000068617 -0.000003891 0.000040737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383321 RMS 0.000122146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239515 RMS 0.000042787 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 --- -0.07221 0.00190 0.00878 0.00919 0.00969 Eigenvalues --- 0.01326 0.01424 0.01553 0.01675 0.01873 Eigenvalues --- 0.02114 0.02400 0.02665 0.02849 0.03276 Eigenvalues --- 0.03509 0.04150 0.04282 0.04677 0.05470 Eigenvalues --- 0.05867 0.06213 0.06630 0.08083 0.09268 Eigenvalues --- 0.10749 0.10963 0.12174 0.21742 0.22594 Eigenvalues --- 0.25010 0.26067 0.26444 0.27065 0.27220 Eigenvalues --- 0.27301 0.27687 0.27894 0.39833 0.59804 Eigenvalues --- 0.61232 0.67818 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D2 D17 1 -0.54309 -0.49102 -0.23023 -0.21290 0.19917 A17 D20 D47 D42 R3 1 -0.18564 0.18120 -0.16622 0.15207 -0.13454 RFO step: Lambda0=1.661632635D-06 Lambda=-1.76076148D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134751 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00000 0.00000 -0.00006 -0.00006 2.05914 R2 2.60711 -0.00009 0.00000 0.00045 0.00045 2.60756 R3 2.66689 0.00020 0.00000 -0.00018 -0.00018 2.66671 R4 2.04467 -0.00002 0.00000 -0.00010 -0.00010 2.04457 R5 2.05154 -0.00002 0.00000 -0.00005 -0.00005 2.05148 R6 3.99369 0.00024 0.00000 0.00066 0.00066 3.99435 R7 4.40653 0.00006 0.00000 0.00099 0.00099 4.40751 R8 2.05929 0.00000 0.00000 -0.00010 -0.00010 2.05919 R9 2.60653 -0.00002 0.00000 0.00071 0.00071 2.60724 R10 2.05124 -0.00001 0.00000 0.00010 0.00010 2.05134 R11 2.04447 -0.00001 0.00000 -0.00001 -0.00001 2.04446 R12 4.00222 0.00016 0.00000 -0.00396 -0.00397 3.99826 R13 4.40493 0.00009 0.00000 0.00290 0.00290 4.40783 R14 4.29039 0.00005 0.00000 0.00655 0.00655 4.29694 R15 2.04707 -0.00001 0.00000 0.00003 0.00003 2.04711 R16 2.04614 -0.00003 0.00000 -0.00003 -0.00003 2.04611 R17 2.61062 -0.00010 0.00000 0.00056 0.00056 2.61118 R18 2.04641 -0.00002 0.00000 -0.00015 -0.00015 2.04626 R19 2.04739 -0.00002 0.00000 -0.00012 -0.00012 2.04727 A1 2.09688 0.00000 0.00000 0.00003 0.00003 2.09691 A2 2.06514 0.00001 0.00000 0.00035 0.00035 2.06549 A3 2.10706 -0.00001 0.00000 -0.00033 -0.00033 2.10674 A4 2.11108 0.00000 0.00000 0.00001 0.00001 2.11109 A5 2.12508 0.00002 0.00000 -0.00008 -0.00008 2.12500 A6 1.74476 0.00000 0.00000 -0.00035 -0.00035 1.74441 A7 1.97844 0.00001 0.00000 0.00015 0.00015 1.97859 A8 1.78124 0.00000 0.00000 -0.00003 -0.00003 1.78121 A9 2.06498 0.00001 0.00000 0.00042 0.00042 2.06541 A10 2.10735 -0.00001 0.00000 -0.00046 -0.00046 2.10688 A11 2.09685 0.00000 0.00000 0.00004 0.00004 2.09689 A12 2.12605 0.00001 0.00000 -0.00066 -0.00066 2.12538 A13 2.11147 0.00000 0.00000 -0.00014 -0.00014 2.11133 A14 1.74410 0.00001 0.00000 -0.00020 -0.00021 1.74390 A15 1.97873 0.00000 0.00000 0.00004 0.00004 1.97877 A16 1.78242 -0.00001 0.00000 -0.00113 -0.00113 1.78129 A17 1.42564 0.00003 0.00000 -0.00417 -0.00417 1.42147 A18 1.56997 -0.00001 0.00000 0.00140 0.00141 1.57137 A19 1.56253 -0.00002 0.00000 0.00071 0.00071 1.56324 A20 1.91823 0.00000 0.00000 -0.00033 -0.00033 1.91790 A21 2.04065 -0.00002 0.00000 0.00152 0.00151 2.04216 A22 1.72303 0.00001 0.00000 -0.00146 -0.00146 1.72157 A23 1.99359 0.00000 0.00000 -0.00007 -0.00007 1.99351 A24 2.10635 0.00000 0.00000 -0.00041 -0.00042 2.10594 A25 2.11046 0.00001 0.00000 -0.00020 -0.00020 2.11026 A26 1.91775 0.00001 0.00000 0.00013 0.00013 1.91787 A27 1.56392 -0.00002 0.00000 0.00018 0.00018 1.56410 A28 1.57407 -0.00003 0.00000 -0.00150 -0.00150 1.57257 A29 1.71976 0.00002 0.00000 0.00081 0.00081 1.72057 A30 1.28314 -0.00002 0.00000 -0.00035 -0.00035 1.28279 A31 2.04542 -0.00004 0.00000 -0.00172 -0.00172 2.04370 A32 2.11011 0.00000 0.00000 -0.00007 -0.00007 2.11004 A33 2.10555 0.00001 0.00000 0.00006 0.00006 2.10561 A34 1.99274 0.00000 0.00000 0.00052 0.00052 1.99326 D1 0.01419 -0.00003 0.00000 -0.00133 -0.00133 0.01285 D2 2.74046 0.00006 0.00000 -0.00108 -0.00108 2.73938 D3 -1.91711 -0.00003 0.00000 -0.00105 -0.00105 -1.91815 D4 2.97311 -0.00002 0.00000 -0.00095 -0.00095 2.97215 D5 -0.58381 0.00006 0.00000 -0.00070 -0.00070 -0.58451 D6 1.04181 -0.00003 0.00000 -0.00066 -0.00067 1.04114 D7 -0.00058 0.00000 0.00000 0.00057 0.00057 -0.00001 D8 2.96224 0.00001 0.00000 0.00057 0.00057 2.96281 D9 -2.96275 0.00000 0.00000 0.00023 0.00023 -2.96252 D10 0.00007 0.00001 0.00000 0.00022 0.00022 0.00030 D11 -0.91146 -0.00001 0.00000 0.00160 0.00160 -0.90986 D12 -3.05699 0.00000 0.00000 0.00157 0.00157 -3.05542 D13 1.23347 0.00000 0.00000 0.00104 0.00104 1.23451 D14 -3.09069 -0.00001 0.00000 0.00174 0.00174 -3.08895 D15 1.04696 0.00000 0.00000 0.00171 0.00171 1.04867 D16 -0.94576 0.00000 0.00000 0.00118 0.00118 -0.94458 D17 0.58136 -0.00004 0.00000 0.00200 0.00200 0.58336 D18 -2.97070 0.00000 0.00000 -0.00022 -0.00022 -2.97091 D19 -1.03825 -0.00001 0.00000 -0.00182 -0.00182 -1.04007 D20 -2.74226 -0.00003 0.00000 0.00204 0.00204 -2.74022 D21 -0.01112 0.00001 0.00000 -0.00018 -0.00018 -0.01131 D22 1.92132 0.00000 0.00000 -0.00179 -0.00179 1.91954 D23 -2.13860 0.00002 0.00000 -0.00243 -0.00243 -2.14103 D24 1.38490 -0.00001 0.00000 -0.00034 -0.00034 1.38457 D25 -1.23942 0.00001 0.00000 0.00289 0.00290 -1.23652 D26 3.05016 0.00001 0.00000 0.00298 0.00299 3.05314 D27 0.90473 0.00001 0.00000 0.00297 0.00297 0.90770 D28 0.94041 0.00000 0.00000 0.00225 0.00225 0.94266 D29 -1.05320 0.00000 0.00000 0.00234 0.00234 -1.05085 D30 3.08456 0.00000 0.00000 0.00233 0.00233 3.08689 D31 -2.15654 0.00001 0.00000 0.00261 0.00261 -2.15393 D32 0.00370 -0.00001 0.00000 -0.00249 -0.00249 0.00120 D33 0.46012 -0.00002 0.00000 -0.00227 -0.00227 0.45785 D34 1.78390 -0.00003 0.00000 -0.00221 -0.00221 1.78169 D35 -1.78709 0.00001 0.00000 -0.00071 -0.00071 -1.78780 D36 -0.45421 0.00000 0.00000 -0.00162 -0.00162 -0.45582 D37 0.00222 -0.00001 0.00000 -0.00139 -0.00139 0.00083 D38 1.32600 -0.00001 0.00000 -0.00134 -0.00134 1.32466 D39 -2.24499 0.00002 0.00000 0.00017 0.00017 -2.24482 D40 1.79002 -0.00001 0.00000 -0.00115 -0.00115 1.78887 D41 2.24645 -0.00002 0.00000 -0.00093 -0.00093 2.24552 D42 -2.71296 -0.00003 0.00000 -0.00087 -0.00087 -2.71383 D43 -0.00077 0.00001 0.00000 0.00063 0.00063 -0.00013 D44 -1.77525 0.00001 0.00000 -0.00307 -0.00307 -1.77832 D45 -1.31883 0.00000 0.00000 -0.00285 -0.00285 -1.32167 D46 0.00495 -0.00001 0.00000 -0.00279 -0.00279 0.00216 D47 2.71715 0.00003 0.00000 -0.00129 -0.00128 2.71586 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004762 0.001800 NO RMS Displacement 0.001348 0.001200 NO Predicted change in Energy=-4.956189D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223102 -0.768447 -0.295557 2 1 0 1.775479 -1.315820 -1.058837 3 6 0 0.315228 -1.426558 0.508599 4 1 0 0.147088 -2.490153 0.403299 5 1 0 0.027876 -1.039476 1.481286 6 6 0 1.294215 0.640921 -0.298363 7 1 0 1.898776 1.126809 -1.063747 8 6 0 0.457781 1.390331 0.503085 9 1 0 0.132335 1.038035 1.476909 10 1 0 0.396596 2.464846 0.392891 11 6 0 -1.420165 0.761890 -0.241854 12 1 0 -1.237714 1.304632 -1.161443 13 1 0 -1.911094 1.344239 0.527703 14 6 0 -1.488691 -0.618184 -0.239884 15 1 0 -2.036547 -1.146585 0.530297 16 1 0 -1.361099 -1.178682 -1.158169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089648 0.000000 3 C 1.379860 2.145099 0.000000 4 H 2.147202 2.483657 1.081939 0.000000 5 H 2.158517 3.095595 1.085599 1.811279 0.000000 6 C 1.411164 2.153781 2.425711 3.407617 2.755812 7 H 2.153752 2.445744 3.391104 4.278207 3.830177 8 C 2.425668 3.391044 2.820500 3.894181 2.654366 9 H 2.755864 3.830217 2.654297 3.687949 2.080140 10 H 3.407529 4.278115 3.893974 4.961288 3.687930 11 C 3.054779 3.898266 2.892070 3.667191 2.882872 12 H 3.332121 3.994575 3.558099 4.332031 3.752410 13 H 3.868382 4.814960 3.554461 4.353637 3.217300 14 C 2.716523 3.436885 2.113721 2.567825 2.332356 15 H 3.383834 4.133464 2.368481 2.567016 2.275455 16 H 2.755084 3.141145 2.376895 2.536291 2.985859 6 7 8 9 10 6 C 0.000000 7 H 1.089676 0.000000 8 C 1.379694 2.144965 0.000000 9 H 2.158531 3.095663 1.085524 0.000000 10 H 2.147150 2.483683 1.081882 1.811276 0.000000 11 C 2.717662 3.438611 2.115787 2.332522 2.569743 12 H 2.756099 3.143046 2.377541 2.984797 2.536339 13 H 3.383940 4.134622 2.369451 2.273842 2.568923 14 C 3.055050 3.898549 2.893940 2.884123 3.668758 15 H 3.869862 4.816230 3.557859 3.220666 4.356776 16 H 3.331804 3.993870 3.559202 3.753374 4.332502 11 12 13 14 15 11 C 0.000000 12 H 1.083283 0.000000 13 H 1.082756 1.818853 0.000000 14 C 1.381775 2.146971 2.149121 0.000000 15 H 2.149051 3.083599 2.493983 1.082836 0.000000 16 H 2.146844 2.486380 3.083795 1.083368 1.818840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256366 0.712228 -0.284824 2 1 0 -1.839771 1.233020 -1.043605 3 6 0 -0.371481 1.411705 0.509987 4 1 0 -0.252159 2.481586 0.401776 5 1 0 -0.058066 1.039522 1.480438 6 6 0 -1.264270 -0.698913 -0.285182 7 1 0 -1.853519 -1.212686 -1.044272 8 6 0 -0.387698 -1.408748 0.509369 9 1 0 -0.069353 -1.040587 1.479666 10 1 0 -0.279445 -2.479626 0.399968 11 6 0 1.453211 -0.698058 -0.253866 12 1 0 1.286748 -1.249976 -1.171024 13 1 0 1.976858 -1.256533 0.511810 14 6 0 1.459835 0.683702 -0.254282 15 1 0 1.990578 1.237412 0.510080 16 1 0 1.298746 1.236375 -1.172045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992771 3.8659800 2.4555269 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 144.0468088410 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW\reaction_TS_freeze_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000147 -0.000036 -0.003776 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860314049 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 -0.000052832 -0.000008873 0.000046220 2 1 -0.000000396 -0.000001075 0.000002244 3 6 0.000100190 0.000014057 -0.000012697 4 1 0.000002173 0.000003462 -0.000005134 5 1 0.000004448 -0.000007403 -0.000002119 6 6 -0.000012149 -0.000011825 0.000010106 7 1 -0.000003592 -0.000000300 -0.000001438 8 6 0.000003114 -0.000020999 -0.000019004 9 1 0.000024863 0.000006383 0.000019636 10 1 0.000016495 0.000007690 0.000007246 11 6 0.000008465 -0.000067667 0.000002621 12 1 -0.000003844 0.000000333 -0.000003597 13 1 -0.000038329 0.000001089 -0.000018656 14 6 -0.000032364 0.000078108 -0.000021198 15 1 0.000002992 0.000002770 -0.000005876 16 1 -0.000019236 0.000004250 0.000001646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100190 RMS 0.000026108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075668 RMS 0.000012404 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 --- -0.07134 0.00145 0.00800 0.00896 0.00943 Eigenvalues --- 0.01334 0.01423 0.01598 0.01671 0.01891 Eigenvalues --- 0.02117 0.02394 0.02667 0.02877 0.03259 Eigenvalues --- 0.03527 0.04152 0.04285 0.04684 0.05467 Eigenvalues --- 0.05869 0.06232 0.06627 0.08082 0.09248 Eigenvalues --- 0.10749 0.10962 0.12173 0.21740 0.22593 Eigenvalues --- 0.25011 0.26067 0.26445 0.27065 0.27220 Eigenvalues --- 0.27304 0.27687 0.27894 0.40042 0.59793 Eigenvalues --- 0.61236 0.68076 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D2 D17 1 -0.55675 -0.47832 -0.23194 -0.20985 0.19542 A17 D20 D47 D42 R3 1 -0.18023 0.17374 -0.16650 0.15913 -0.13130 RFO step: Lambda0=2.373630880D-08 Lambda=-2.64481805D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079357 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00000 0.00000 0.00004 0.00004 2.05918 R2 2.60756 -0.00008 0.00000 -0.00012 -0.00012 2.60743 R3 2.66671 -0.00002 0.00000 -0.00015 -0.00015 2.66656 R4 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R5 2.05148 -0.00001 0.00000 -0.00008 -0.00008 2.05141 R6 3.99435 0.00004 0.00000 0.00179 0.00179 3.99615 R7 4.40751 0.00001 0.00000 0.00081 0.00081 4.40832 R8 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R9 2.60724 -0.00002 0.00000 0.00014 0.00014 2.60738 R10 2.05134 0.00000 0.00000 0.00005 0.00005 2.05139 R11 2.04446 0.00001 0.00000 0.00007 0.00007 2.04453 R12 3.99826 0.00001 0.00000 -0.00181 -0.00181 3.99645 R13 4.40783 0.00001 0.00000 0.00007 0.00007 4.40790 R14 4.29694 0.00002 0.00000 0.00224 0.00224 4.29917 R15 2.04711 0.00000 0.00000 0.00008 0.00008 2.04719 R16 2.04611 0.00000 0.00000 0.00006 0.00006 2.04617 R17 2.61118 -0.00006 0.00000 -0.00001 -0.00001 2.61116 R18 2.04626 -0.00001 0.00000 -0.00007 -0.00007 2.04619 R19 2.04727 -0.00001 0.00000 -0.00007 -0.00007 2.04720 A1 2.09691 -0.00001 0.00000 -0.00008 -0.00008 2.09683 A2 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06545 A3 2.10674 0.00001 0.00000 0.00014 0.00014 2.10687 A4 2.11109 0.00000 0.00000 0.00002 0.00002 2.11110 A5 2.12500 0.00001 0.00000 0.00018 0.00018 2.12518 A6 1.74441 0.00000 0.00000 -0.00035 -0.00035 1.74406 A7 1.97859 0.00000 0.00000 0.00005 0.00005 1.97864 A8 1.78121 0.00000 0.00000 0.00014 0.00014 1.78135 A9 2.06541 0.00000 0.00000 0.00006 0.00006 2.06546 A10 2.10688 0.00000 0.00000 -0.00003 -0.00003 2.10685 A11 2.09689 0.00000 0.00000 -0.00005 -0.00005 2.09684 A12 2.12538 0.00000 0.00000 -0.00011 -0.00011 2.12527 A13 2.11133 0.00000 0.00000 -0.00017 -0.00017 2.11115 A14 1.74390 0.00000 0.00000 0.00006 0.00006 1.74396 A15 1.97877 0.00000 0.00000 -0.00017 -0.00017 1.97860 A16 1.78129 0.00001 0.00000 0.00025 0.00025 1.78155 A17 1.42147 0.00000 0.00000 -0.00133 -0.00133 1.42014 A18 1.57137 0.00000 0.00000 0.00073 0.00073 1.57210 A19 1.56324 0.00000 0.00000 0.00054 0.00054 1.56378 A20 1.91790 0.00000 0.00000 -0.00001 -0.00002 1.91788 A21 2.04216 0.00000 0.00000 0.00090 0.00090 2.04306 A22 1.72157 0.00000 0.00000 -0.00060 -0.00060 1.72096 A23 1.99351 0.00000 0.00000 -0.00020 -0.00020 1.99331 A24 2.10594 -0.00001 0.00000 -0.00021 -0.00021 2.10573 A25 2.11026 0.00000 0.00000 -0.00009 -0.00009 2.11017 A26 1.91787 0.00000 0.00000 0.00005 0.00005 1.91792 A27 1.56410 0.00000 0.00000 -0.00006 -0.00006 1.56405 A28 1.57257 0.00001 0.00000 -0.00062 -0.00062 1.57195 A29 1.72057 0.00000 0.00000 0.00073 0.00073 1.72129 A30 1.28279 0.00000 0.00000 -0.00054 -0.00054 1.28225 A31 2.04370 0.00000 0.00000 -0.00090 -0.00090 2.04281 A32 2.11004 0.00000 0.00000 0.00007 0.00007 2.11011 A33 2.10561 0.00000 0.00000 0.00012 0.00012 2.10573 A34 1.99326 0.00000 0.00000 0.00006 0.00006 1.99332 D1 0.01285 0.00000 0.00000 -0.00055 -0.00055 0.01230 D2 2.73938 0.00001 0.00000 0.00019 0.00019 2.73956 D3 -1.91815 -0.00001 0.00000 -0.00048 -0.00048 -1.91863 D4 2.97215 0.00000 0.00000 -0.00041 -0.00041 2.97174 D5 -0.58451 0.00001 0.00000 0.00032 0.00032 -0.58419 D6 1.04114 0.00000 0.00000 -0.00034 -0.00034 1.04080 D7 -0.00001 0.00000 0.00000 -0.00028 -0.00028 -0.00029 D8 2.96281 0.00000 0.00000 -0.00042 -0.00042 2.96239 D9 -2.96252 0.00000 0.00000 -0.00041 -0.00041 -2.96293 D10 0.00030 0.00000 0.00000 -0.00055 -0.00055 -0.00026 D11 -0.90986 0.00000 0.00000 0.00142 0.00142 -0.90844 D12 -3.05542 0.00000 0.00000 0.00136 0.00136 -3.05406 D13 1.23451 0.00000 0.00000 0.00129 0.00129 1.23580 D14 -3.08895 0.00000 0.00000 0.00149 0.00149 -3.08747 D15 1.04867 0.00000 0.00000 0.00142 0.00142 1.05010 D16 -0.94458 0.00000 0.00000 0.00136 0.00136 -0.94322 D17 0.58336 0.00000 0.00000 0.00061 0.00061 0.58397 D18 -2.97091 -0.00001 0.00000 -0.00075 -0.00075 -2.97167 D19 -1.04007 0.00000 0.00000 -0.00047 -0.00047 -1.04054 D20 -2.74022 0.00000 0.00000 0.00047 0.00047 -2.73975 D21 -0.01131 -0.00001 0.00000 -0.00089 -0.00089 -0.01220 D22 1.91954 0.00000 0.00000 -0.00061 -0.00061 1.91893 D23 -2.14103 0.00000 0.00000 -0.00097 -0.00097 -2.14200 D24 1.38457 0.00001 0.00000 0.00030 0.00030 1.38487 D25 -1.23652 0.00000 0.00000 0.00136 0.00136 -1.23516 D26 3.05314 0.00000 0.00000 0.00157 0.00157 3.05471 D27 0.90770 -0.00001 0.00000 0.00144 0.00144 0.90914 D28 0.94266 0.00000 0.00000 0.00129 0.00129 0.94395 D29 -1.05085 0.00000 0.00000 0.00149 0.00149 -1.04936 D30 3.08689 -0.00001 0.00000 0.00137 0.00137 3.08826 D31 -2.15393 -0.00001 0.00000 0.00125 0.00125 -2.15268 D32 0.00120 0.00000 0.00000 -0.00164 -0.00164 -0.00043 D33 0.45785 0.00000 0.00000 -0.00142 -0.00142 0.45643 D34 1.78169 0.00000 0.00000 -0.00164 -0.00164 1.78005 D35 -1.78780 -0.00001 0.00000 -0.00094 -0.00094 -1.78874 D36 -0.45582 0.00000 0.00000 -0.00136 -0.00136 -0.45718 D37 0.00083 0.00000 0.00000 -0.00115 -0.00115 -0.00032 D38 1.32466 0.00000 0.00000 -0.00136 -0.00136 1.32330 D39 -2.24482 -0.00001 0.00000 -0.00067 -0.00067 -2.24549 D40 1.78887 0.00000 0.00000 -0.00083 -0.00083 1.78804 D41 2.24552 0.00000 0.00000 -0.00062 -0.00062 2.24490 D42 -2.71383 0.00000 0.00000 -0.00083 -0.00083 -2.71466 D43 -0.00013 0.00000 0.00000 -0.00013 -0.00013 -0.00027 D44 -1.77832 -0.00001 0.00000 -0.00226 -0.00226 -1.78059 D45 -1.32167 -0.00001 0.00000 -0.00205 -0.00205 -1.32373 D46 0.00216 -0.00001 0.00000 -0.00227 -0.00227 -0.00011 D47 2.71586 -0.00001 0.00000 -0.00157 -0.00157 2.71429 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003082 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-1.203748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223176 -0.768395 -0.295713 2 1 0 1.775528 -1.315435 -1.059280 3 6 0 0.315863 -1.427055 0.508516 4 1 0 0.147764 -2.490587 0.402681 5 1 0 0.028400 -1.040410 1.481298 6 6 0 1.293945 0.640909 -0.298208 7 1 0 1.898402 1.127163 -1.063435 8 6 0 0.457121 1.389954 0.503300 9 1 0 0.132086 1.037486 1.477227 10 1 0 0.396314 2.464584 0.393664 11 6 0 -1.419712 0.762274 -0.242369 12 1 0 -1.236933 1.304069 -1.162501 13 1 0 -1.911490 1.345440 0.526072 14 6 0 -1.488991 -0.617753 -0.239390 15 1 0 -2.036473 -1.145368 0.531540 16 1 0 -1.361833 -1.179076 -1.157189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.379795 2.145009 0.000000 4 H 2.147140 2.483531 1.081924 0.000000 5 H 2.158530 3.095583 1.085557 1.811263 0.000000 6 C 1.411082 2.153702 2.425680 3.407527 2.755917 7 H 2.153711 2.445691 3.391090 4.278124 3.830267 8 C 2.425641 3.391016 2.820554 3.894153 2.654610 9 H 2.755902 3.830275 2.654456 3.688115 2.080485 10 H 3.407506 4.278063 3.894164 4.961409 3.688264 11 C 3.054612 3.897920 2.892959 3.667994 2.884047 12 H 3.331451 3.993417 3.558442 4.332043 3.753308 13 H 3.869078 4.815361 3.556423 4.355555 3.219924 14 C 2.716932 3.437450 2.114671 2.568799 2.332784 15 H 3.384046 4.134124 2.369254 2.568484 2.275249 16 H 2.755553 3.141848 2.377126 2.536166 2.985563 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379768 2.144996 0.000000 9 H 2.158555 3.095622 1.085549 0.000000 10 H 2.147142 2.483566 1.081917 1.811224 0.000000 11 C 2.716944 3.437612 2.114831 2.332559 2.569114 12 H 2.755382 3.141884 2.377412 2.985539 2.536915 13 H 3.383876 4.133940 2.369139 2.275025 2.568263 14 C 3.054901 3.898489 2.893066 2.883484 3.668233 15 H 3.869232 4.815764 3.556215 3.218979 4.355366 16 H 3.332169 3.994579 3.558895 3.753011 4.332722 11 12 13 14 15 11 C 0.000000 12 H 1.083325 0.000000 13 H 1.082788 1.818796 0.000000 14 C 1.381768 2.146874 2.149085 0.000000 15 H 2.149053 3.083631 2.493948 1.082796 0.000000 16 H 2.146878 2.486291 3.083614 1.083332 1.818813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259592 0.706529 -0.285151 2 1 0 -1.845237 1.224272 -1.044323 3 6 0 -0.378448 1.410578 0.509667 4 1 0 -0.263926 2.480897 0.400764 5 1 0 -0.063330 1.040383 1.480281 6 6 0 -1.260873 -0.704552 -0.284988 7 1 0 -1.847673 -1.221417 -1.043868 8 6 0 -0.380811 -1.409975 0.509764 9 1 0 -0.064567 -1.040102 1.480124 10 1 0 -0.268156 -2.480510 0.401092 11 6 0 1.455868 -0.692032 -0.254222 12 1 0 1.291523 -1.243896 -1.171844 13 1 0 1.982841 -1.248831 0.510438 14 6 0 1.457108 0.689735 -0.253846 15 1 0 1.985020 1.245116 0.511208 16 1 0 1.293995 1.242393 -1.171218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991191 3.8661712 2.4556207 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 144.0469039440 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW\reaction_TS_freeze_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000096 0.000020 -0.002226 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860194215 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 -0.000018530 -0.000043825 0.000019788 2 1 0.000001760 -0.000000900 0.000001437 3 6 0.000030412 0.000013825 -0.000015077 4 1 -0.000002300 0.000002213 -0.000000146 5 1 0.000000025 -0.000000525 0.000000201 6 6 -0.000009342 0.000034113 0.000009672 7 1 -0.000001885 0.000000569 -0.000001557 8 6 0.000013496 -0.000009781 -0.000004808 9 1 0.000012399 0.000000228 0.000009521 10 1 -0.000002555 -0.000001239 -0.000004706 11 6 -0.000004537 -0.000022973 -0.000003450 12 1 -0.000004346 0.000002587 -0.000000358 13 1 -0.000007732 0.000000303 -0.000002564 14 6 0.000002942 0.000026872 -0.000004397 15 1 -0.000003994 -0.000001390 -0.000004009 16 1 -0.000005813 -0.000000076 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043825 RMS 0.000012427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032406 RMS 0.000005368 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 --- -0.06958 0.00195 0.00767 0.00902 0.00928 Eigenvalues --- 0.01335 0.01430 0.01599 0.01662 0.01881 Eigenvalues --- 0.02118 0.02414 0.02658 0.02886 0.03270 Eigenvalues --- 0.03534 0.04163 0.04284 0.04666 0.05466 Eigenvalues --- 0.05868 0.06222 0.06629 0.08075 0.09224 Eigenvalues --- 0.10753 0.10962 0.12172 0.21739 0.22593 Eigenvalues --- 0.25009 0.26067 0.26446 0.27065 0.27220 Eigenvalues --- 0.27304 0.27686 0.27894 0.40141 0.59780 Eigenvalues --- 0.61236 0.68146 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D2 D17 1 -0.56288 -0.46875 -0.23309 -0.20989 0.19380 A17 D20 D47 D42 R3 1 -0.17954 0.17172 -0.16472 0.16365 -0.12960 RFO step: Lambda0=3.096811189D-09 Lambda=-2.25952650D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014028 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.60743 -0.00003 0.00000 -0.00004 -0.00004 2.60739 R3 2.66656 0.00002 0.00000 0.00006 0.00006 2.66661 R4 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 3.99615 0.00001 0.00000 0.00018 0.00018 3.99633 R7 4.40832 0.00000 0.00000 0.00003 0.00003 4.40836 R8 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R9 2.60738 -0.00002 0.00000 0.00000 0.00000 2.60739 R10 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R12 3.99645 0.00000 0.00000 -0.00022 -0.00022 3.99623 R13 4.40790 0.00001 0.00000 0.00027 0.00027 4.40816 R14 4.29917 0.00001 0.00000 0.00040 0.00040 4.29958 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R16 2.04617 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.61116 -0.00002 0.00000 -0.00001 -0.00001 2.61115 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A2 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 A3 2.10687 0.00000 0.00000 -0.00004 -0.00004 2.10684 A4 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A5 2.12518 0.00000 0.00000 0.00001 0.00001 2.12519 A6 1.74406 0.00000 0.00000 -0.00001 -0.00001 1.74405 A7 1.97864 0.00000 0.00000 -0.00001 -0.00001 1.97863 A8 1.78135 0.00000 0.00000 -0.00001 -0.00001 1.78133 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A10 2.10685 0.00000 0.00000 -0.00002 -0.00002 2.10684 A11 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A12 2.12527 0.00000 0.00000 -0.00005 -0.00005 2.12522 A13 2.11115 0.00000 0.00000 -0.00001 -0.00001 2.11115 A14 1.74396 0.00000 0.00000 0.00006 0.00006 1.74402 A15 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A16 1.78155 0.00000 0.00000 -0.00021 -0.00021 1.78133 A17 1.42014 0.00000 0.00000 -0.00017 -0.00017 1.41997 A18 1.57210 0.00000 0.00000 0.00001 0.00001 1.57211 A19 1.56378 0.00000 0.00000 0.00012 0.00012 1.56391 A20 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A21 2.04306 0.00000 0.00000 -0.00003 -0.00003 2.04303 A22 1.72096 0.00000 0.00000 0.00007 0.00007 1.72103 A23 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99328 A24 2.10573 0.00000 0.00000 0.00001 0.00001 2.10573 A25 2.11017 0.00000 0.00000 -0.00003 -0.00003 2.11014 A26 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A27 1.56405 0.00000 0.00000 -0.00008 -0.00008 1.56397 A28 1.57195 0.00000 0.00000 0.00006 0.00006 1.57201 A29 1.72129 0.00000 0.00000 -0.00010 -0.00010 1.72120 A30 1.28225 0.00000 0.00000 0.00000 0.00000 1.28225 A31 2.04281 0.00000 0.00000 0.00007 0.00007 2.04288 A32 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A33 2.10573 0.00000 0.00000 0.00002 0.00002 2.10575 A34 1.99332 0.00000 0.00000 -0.00003 -0.00003 1.99329 D1 0.01230 0.00000 0.00000 -0.00013 -0.00013 0.01218 D2 2.73956 0.00000 0.00000 -0.00003 -0.00003 2.73954 D3 -1.91863 0.00000 0.00000 -0.00011 -0.00011 -1.91875 D4 2.97174 0.00000 0.00000 -0.00014 -0.00014 2.97160 D5 -0.58419 0.00000 0.00000 -0.00004 -0.00004 -0.58423 D6 1.04080 0.00000 0.00000 -0.00013 -0.00013 1.04068 D7 -0.00029 0.00000 0.00000 0.00022 0.00022 -0.00007 D8 2.96239 0.00000 0.00000 0.00017 0.00017 2.96256 D9 -2.96293 0.00000 0.00000 0.00023 0.00023 -2.96270 D10 -0.00026 0.00000 0.00000 0.00018 0.00018 -0.00007 D11 -0.90844 0.00000 0.00000 -0.00019 -0.00019 -0.90863 D12 -3.05406 0.00000 0.00000 -0.00018 -0.00018 -3.05424 D13 1.23580 0.00000 0.00000 -0.00015 -0.00015 1.23566 D14 -3.08747 0.00000 0.00000 -0.00021 -0.00021 -3.08768 D15 1.05010 0.00000 0.00000 -0.00020 -0.00020 1.04989 D16 -0.94322 0.00000 0.00000 -0.00017 -0.00017 -0.94339 D17 0.58397 0.00000 0.00000 0.00018 0.00018 0.58414 D18 -2.97167 0.00000 0.00000 0.00008 0.00008 -2.97159 D19 -1.04054 0.00000 0.00000 -0.00014 -0.00014 -1.04068 D20 -2.73975 0.00000 0.00000 0.00012 0.00012 -2.73963 D21 -0.01220 0.00000 0.00000 0.00003 0.00003 -0.01217 D22 1.91893 0.00000 0.00000 -0.00020 -0.00020 1.91874 D23 -2.14200 0.00000 0.00000 -0.00016 -0.00016 -2.14216 D24 1.38487 0.00000 0.00000 -0.00007 -0.00007 1.38480 D25 -1.23516 0.00000 0.00000 -0.00015 -0.00015 -1.23532 D26 3.05471 0.00000 0.00000 -0.00012 -0.00012 3.05459 D27 0.90914 0.00000 0.00000 -0.00014 -0.00014 0.90900 D28 0.94395 0.00000 0.00000 -0.00021 -0.00021 0.94374 D29 -1.04936 0.00000 0.00000 -0.00018 -0.00018 -1.04954 D30 3.08826 0.00000 0.00000 -0.00020 -0.00020 3.08805 D31 -2.15268 0.00000 0.00000 -0.00017 -0.00017 -2.15285 D32 -0.00043 0.00000 0.00000 0.00021 0.00021 -0.00022 D33 0.45643 0.00000 0.00000 0.00017 0.00017 0.45659 D34 1.78005 0.00000 0.00000 0.00011 0.00011 1.78016 D35 -1.78874 0.00000 0.00000 0.00014 0.00014 -1.78860 D36 -0.45718 0.00000 0.00000 0.00020 0.00020 -0.45698 D37 -0.00032 0.00000 0.00000 0.00016 0.00016 -0.00017 D38 1.32330 0.00000 0.00000 0.00010 0.00010 1.32340 D39 -2.24549 0.00000 0.00000 0.00013 0.00013 -2.24536 D40 1.78804 0.00000 0.00000 0.00023 0.00023 1.78827 D41 2.24490 0.00000 0.00000 0.00018 0.00018 2.24509 D42 -2.71466 0.00000 0.00000 0.00013 0.00013 -2.71454 D43 -0.00027 0.00000 0.00000 0.00016 0.00016 -0.00011 D44 -1.78059 0.00000 0.00000 0.00007 0.00007 -1.78052 D45 -1.32373 0.00000 0.00000 0.00002 0.00002 -1.32370 D46 -0.00011 0.00000 0.00000 -0.00003 -0.00003 -0.00014 D47 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-9.749241D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1147 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3328 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1148 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3326 -DE/DX = 0.0 ! ! R14 R(9,13) 2.275 -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 = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1394 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3418 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.715 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9572 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.7636 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.9273 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3678 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.0637 -DE/DX = 0.0 ! ! A9 A(1,6,7) 118.3424 -DE/DX = 0.0 ! ! A10 A(1,6,8) 120.7138 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1403 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7692 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9602 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9214 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3653 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.075 -DE/DX = 0.0 ! ! A17 A(8,9,13) 81.3679 -DE/DX = 0.0 ! ! A18 A(8,11,12) 90.0749 -DE/DX = 0.0 ! ! A19 A(8,11,13) 89.5982 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8866 -DE/DX = 0.0 ! ! A21 A(9,11,12) 117.0589 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.604 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2082 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6494 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9038 -DE/DX = 0.0 ! ! A26 A(3,14,11) 109.8889 -DE/DX = 0.0 ! ! A27 A(3,14,15) 89.6132 -DE/DX = 0.0 ! ! A28 A(3,14,16) 90.0661 -DE/DX = 0.0 ! ! A29 A(5,14,11) 98.6229 -DE/DX = 0.0 ! ! A30 A(5,14,15) 73.4673 -DE/DX = 0.0 ! ! A31 A(5,14,16) 117.0441 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9001 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6492 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2087 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.7048 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.9654 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -109.9296 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 170.2681 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -33.4714 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 59.6337 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0165 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.7323 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.7635 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0146 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) -52.05 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -174.9849 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 70.8063 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) -176.8989 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 60.1662 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -54.0426 -DE/DX = 0.0 ! ! D17 D(1,6,8,9) 33.4588 -DE/DX = 0.0 ! ! D18 D(1,6,8,10) -170.264 -DE/DX = 0.0 ! ! D19 D(1,6,8,11) -59.6185 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -156.976 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -0.6988 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9467 -DE/DX = 0.0 ! ! D23 D(6,8,9,13) -122.7275 -DE/DX = 0.0 ! ! D24 D(10,8,9,13) 79.347 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -70.7696 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 175.0221 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.0901 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 54.0844 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -60.1239 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) 176.9441 -DE/DX = 0.0 ! ! D31 D(8,9,11,13) -123.3397 -DE/DX = 0.0 ! ! D32 D(8,11,14,3) -0.0249 -DE/DX = 0.0 ! ! D33 D(8,11,14,5) 26.1514 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 101.9893 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -102.4873 -DE/DX = 0.0 ! ! D36 D(9,11,14,3) -26.1947 -DE/DX = 0.0 ! ! D37 D(9,11,14,5) -0.0185 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 75.8194 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -128.6571 -DE/DX = 0.0 ! ! D40 D(12,11,14,3) 102.4472 -DE/DX = 0.0 ! ! D41 D(12,11,14,5) 128.6235 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5387 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0152 -DE/DX = 0.0 ! ! D44 D(13,11,14,3) -102.0202 -DE/DX = 0.0 ! ! D45 D(13,11,14,5) -75.8439 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0061 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223176 -0.768395 -0.295713 2 1 0 1.775528 -1.315435 -1.059280 3 6 0 0.315863 -1.427055 0.508516 4 1 0 0.147764 -2.490587 0.402681 5 1 0 0.028400 -1.040410 1.481298 6 6 0 1.293945 0.640909 -0.298208 7 1 0 1.898402 1.127163 -1.063435 8 6 0 0.457121 1.389954 0.503300 9 1 0 0.132086 1.037486 1.477227 10 1 0 0.396314 2.464584 0.393664 11 6 0 -1.419712 0.762274 -0.242369 12 1 0 -1.236933 1.304069 -1.162501 13 1 0 -1.911490 1.345440 0.526072 14 6 0 -1.488991 -0.617753 -0.239390 15 1 0 -2.036473 -1.145368 0.531540 16 1 0 -1.361833 -1.179076 -1.157189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.379795 2.145009 0.000000 4 H 2.147140 2.483531 1.081924 0.000000 5 H 2.158530 3.095583 1.085557 1.811263 0.000000 6 C 1.411082 2.153702 2.425680 3.407527 2.755917 7 H 2.153711 2.445691 3.391090 4.278124 3.830267 8 C 2.425641 3.391016 2.820554 3.894153 2.654610 9 H 2.755902 3.830275 2.654456 3.688115 2.080485 10 H 3.407506 4.278063 3.894164 4.961409 3.688264 11 C 3.054612 3.897920 2.892959 3.667994 2.884047 12 H 3.331451 3.993417 3.558442 4.332043 3.753308 13 H 3.869078 4.815361 3.556423 4.355555 3.219924 14 C 2.716932 3.437450 2.114671 2.568799 2.332784 15 H 3.384046 4.134124 2.369254 2.568484 2.275249 16 H 2.755553 3.141848 2.377126 2.536166 2.985563 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379768 2.144996 0.000000 9 H 2.158555 3.095622 1.085549 0.000000 10 H 2.147142 2.483566 1.081917 1.811224 0.000000 11 C 2.716944 3.437612 2.114831 2.332559 2.569114 12 H 2.755382 3.141884 2.377412 2.985539 2.536915 13 H 3.383876 4.133940 2.369139 2.275025 2.568263 14 C 3.054901 3.898489 2.893066 2.883484 3.668233 15 H 3.869232 4.815764 3.556215 3.218979 4.355366 16 H 3.332169 3.994579 3.558895 3.753011 4.332722 11 12 13 14 15 11 C 0.000000 12 H 1.083325 0.000000 13 H 1.082788 1.818796 0.000000 14 C 1.381768 2.146874 2.149085 0.000000 15 H 2.149053 3.083631 2.493948 1.082796 0.000000 16 H 2.146878 2.486291 3.083614 1.083332 1.818813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259592 0.706529 -0.285151 2 1 0 -1.845237 1.224272 -1.044323 3 6 0 -0.378448 1.410578 0.509667 4 1 0 -0.263926 2.480897 0.400764 5 1 0 -0.063330 1.040383 1.480281 6 6 0 -1.260873 -0.704552 -0.284988 7 1 0 -1.847673 -1.221417 -1.043868 8 6 0 -0.380811 -1.409975 0.509764 9 1 0 -0.064567 -1.040102 1.480124 10 1 0 -0.268156 -2.480510 0.401092 11 6 0 1.455868 -0.692032 -0.254222 12 1 0 1.291523 -1.243896 -1.171844 13 1 0 1.982841 -1.248831 0.510438 14 6 0 1.457108 0.689735 -0.253846 15 1 0 1.985020 1.245116 0.511208 16 1 0 1.293995 1.242393 -1.171218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991191 3.8661712 2.4556207 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 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 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.42077 -0.30398 0.28789 -0.26962 -0.18317 2 1PX 0.08911 0.01594 0.08328 0.15006 0.01589 3 1PY -0.06859 0.06947 0.20458 0.20382 -0.12118 4 1PZ 0.05901 -0.01161 0.06469 0.17736 -0.00872 5 2 H 1S 0.13872 -0.12361 0.13521 -0.18305 -0.11909 6 3 C 1S 0.34935 -0.08921 0.47061 0.36867 -0.04137 7 1PX -0.04154 0.11786 -0.05603 0.05854 0.16480 8 1PY -0.09842 0.03972 0.01116 0.08490 0.02294 9 1PZ -0.05784 0.03546 -0.05757 0.12102 0.05069 10 4 H 1S 0.12145 -0.01624 0.22682 0.21651 0.00733 11 5 H 1S 0.16153 -0.00771 0.17525 0.23628 0.03394 12 6 C 1S 0.42078 -0.30410 -0.28778 -0.26958 0.18323 13 1PX 0.08925 0.01577 -0.08294 0.14972 -0.01617 14 1PY 0.06844 -0.06942 0.20473 -0.20408 -0.12113 15 1PZ 0.05898 -0.01161 -0.06470 0.17739 0.00870 16 7 H 1S 0.13872 -0.12366 -0.13517 -0.18303 0.11915 17 8 C 1S 0.34936 -0.08939 -0.47055 0.36871 0.04131 18 1PX -0.04138 0.11781 0.05601 0.05841 -0.16478 19 1PY 0.09850 -0.03992 0.01108 -0.08498 0.02320 20 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05070 21 9 H 1S 0.16155 -0.00774 -0.17524 0.23630 -0.03402 22 10 H 1S 0.12144 -0.01633 -0.22679 0.21653 -0.00735 23 11 C 1S 0.27704 0.50615 -0.11945 -0.12808 -0.40898 24 1PX -0.04587 0.04497 0.03287 -0.05744 -0.03667 25 1PY 0.06289 0.14399 0.08511 -0.08309 0.27847 26 1PZ 0.01259 -0.00505 -0.01093 0.06219 0.00325 27 12 H 1S 0.11893 0.19661 -0.08210 -0.05947 -0.27194 28 13 H 1S 0.11321 0.21067 -0.07939 -0.01907 -0.28971 29 14 C 1S 0.27704 0.50620 0.11926 -0.12799 0.40901 30 1PX -0.04599 0.04470 -0.03277 -0.05731 0.03720 31 1PY -0.06282 -0.14404 0.08523 0.08322 0.27839 32 1PZ 0.01254 -0.00513 0.01093 0.06221 -0.00312 33 15 H 1S 0.11321 0.21070 0.07928 -0.01902 0.28970 34 16 H 1S 0.11892 0.19664 0.08205 -0.05939 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.28061 0.00138 0.02504 -0.01990 -0.01975 2 1PX -0.07029 -0.12996 -0.20768 -0.18671 -0.14013 3 1PY 0.16666 0.29734 -0.03783 -0.28596 0.05536 4 1PZ -0.11745 -0.23168 -0.13230 -0.16011 -0.07069 5 2 H 1S 0.25962 0.24393 0.13829 0.04721 0.10211 6 3 C 1S -0.23982 0.06009 -0.00919 -0.00424 0.02882 7 1PX -0.14994 -0.01521 0.08316 0.24095 0.00971 8 1PY -0.11907 0.34622 0.09868 0.04801 0.04875 9 1PZ -0.25303 -0.15541 0.15886 0.30679 0.14795 10 4 H 1S -0.18742 0.26313 0.05773 0.03527 0.03369 11 5 H 1S -0.24393 -0.14808 0.10466 0.23682 0.10541 12 6 C 1S -0.28058 0.00136 0.02507 -0.01990 -0.01980 13 1PX 0.07062 -0.13052 -0.20766 -0.18621 -0.14046 14 1PY 0.16660 -0.29714 0.03816 0.28626 -0.05514 15 1PZ 0.11734 -0.23158 -0.13236 -0.16014 -0.07093 16 7 H 1S -0.25959 0.24390 0.13836 0.04721 0.10232 17 8 C 1S 0.23979 0.06012 -0.00927 -0.00421 0.02874 18 1PX 0.14985 -0.01585 0.08308 0.24095 0.00978 19 1PY -0.11928 -0.34622 -0.09882 -0.04833 -0.04933 20 1PZ 0.25301 -0.15530 0.15875 0.30677 0.14784 21 9 H 1S 0.24392 -0.14805 0.10458 0.23686 0.10520 22 10 H 1S 0.18742 0.26313 0.05773 0.03526 0.03411 23 11 C 1S -0.14382 0.01038 -0.00304 -0.02076 0.02206 24 1PX -0.03172 0.00552 0.20018 -0.11006 -0.11517 25 1PY 0.09371 -0.09567 -0.04497 -0.19067 0.56150 26 1PZ 0.04980 -0.13631 0.42614 -0.22205 -0.02981 27 12 H 1S -0.12479 0.11914 -0.24208 0.19874 -0.17002 28 13 H 1S -0.07764 -0.02116 0.28216 -0.07455 -0.25524 29 14 C 1S 0.14380 0.01034 -0.00306 -0.02075 0.02207 30 1PX 0.03194 0.00567 0.20021 -0.10969 -0.11619 31 1PY 0.09362 0.09570 0.04436 0.19100 -0.56128 32 1PZ -0.04964 -0.13631 0.42619 -0.22197 -0.03005 33 15 H 1S 0.07767 -0.02123 0.28216 -0.07456 -0.25518 34 16 H 1S 0.12470 0.11915 -0.24209 0.19874 -0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.06370 -0.02294 0.06561 0.04698 0.02027 2 1PX -0.14278 0.28402 -0.25174 -0.04280 -0.14710 3 1PY 0.00416 -0.18497 0.02613 -0.38705 -0.00512 4 1PZ -0.20147 -0.27658 -0.20616 0.19831 -0.13776 5 2 H 1S 0.12700 -0.05387 0.27279 -0.22235 0.16204 6 3 C 1S -0.05072 0.00695 -0.05270 0.00571 -0.01051 7 1PX 0.08797 0.31320 0.11308 -0.07385 0.10604 8 1PY 0.48464 0.04588 -0.01162 0.32997 -0.05716 9 1PZ -0.11761 -0.22558 0.29522 -0.03722 0.23680 10 4 H 1S 0.34738 0.08471 -0.05403 0.26968 -0.06271 11 5 H 1S -0.18665 -0.09075 0.20069 -0.15837 0.18462 12 6 C 1S 0.06365 -0.02324 -0.06554 0.04693 -0.02032 13 1PX 0.14280 0.28532 0.25059 -0.04178 0.14729 14 1PY 0.00395 0.18449 0.02468 0.38718 -0.00564 15 1PZ 0.20116 -0.27589 0.20719 0.19847 0.13742 16 7 H 1S -0.12687 -0.05499 -0.27242 -0.22264 -0.16185 17 8 C 1S 0.05076 0.00709 0.05268 0.00576 0.01051 18 1PX -0.08689 0.31256 -0.11460 -0.07458 -0.10604 19 1PY 0.48477 -0.04680 -0.01116 -0.32985 -0.05668 20 1PZ 0.11761 -0.22704 -0.29408 -0.03749 -0.23675 21 9 H 1S 0.18675 -0.09173 -0.20017 -0.15864 -0.18445 22 10 H 1S -0.34732 0.08512 0.05353 0.26972 0.06244 23 11 C 1S 0.02234 -0.01006 0.00113 0.00360 0.00034 24 1PX 0.00011 -0.30347 -0.11853 0.16852 0.15849 25 1PY -0.00317 0.03444 -0.00175 0.10847 -0.00122 26 1PZ 0.04557 0.18890 -0.27030 -0.04912 0.37575 27 12 H 1S -0.02466 -0.09119 0.20005 -0.03140 -0.27941 28 13 H 1S 0.03482 -0.02551 -0.20541 -0.00874 0.28236 29 14 C 1S -0.02234 -0.01005 -0.00107 0.00357 -0.00034 30 1PX -0.00041 -0.30302 0.11980 0.16825 -0.15856 31 1PY -0.00387 -0.03400 -0.00194 -0.10876 -0.00072 32 1PZ -0.04540 0.19020 0.26945 -0.04938 -0.37573 33 15 H 1S -0.03511 -0.02451 0.20553 -0.00891 -0.28239 34 16 H 1S 0.02433 -0.09221 -0.19961 -0.03123 0.27938 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01731 0.03067 0.09826 1 1 C 1S -0.00052 -0.00637 0.00426 -0.01677 -0.05366 2 1PX -0.20465 0.34297 -0.22912 0.34345 0.30375 3 1PY 0.03537 -0.02236 0.04757 -0.00959 -0.00321 4 1PZ 0.25244 -0.29800 0.20921 -0.29229 -0.29852 5 2 H 1S -0.05369 0.00692 0.03355 0.01102 0.00102 6 3 C 1S -0.05728 0.04481 0.08128 0.01826 -0.04928 7 1PX -0.46767 0.03780 0.47973 -0.02986 -0.34793 8 1PY 0.16021 -0.03918 -0.14508 -0.00650 0.09852 9 1PZ 0.26459 0.04100 -0.28359 0.02132 0.17991 10 4 H 1S 0.04125 -0.00894 -0.00710 0.00187 -0.02127 11 5 H 1S -0.00605 0.09707 -0.01208 0.07274 0.01733 12 6 C 1S 0.00044 -0.00636 0.00424 0.01676 0.05366 13 1PX 0.20853 0.34053 -0.22869 -0.34374 -0.30365 14 1PY 0.03516 0.02127 -0.04709 -0.00896 -0.00259 15 1PZ -0.25583 -0.29524 0.20889 0.29270 0.29860 16 7 H 1S 0.05374 0.00639 0.03353 -0.01092 -0.00099 17 8 C 1S 0.05776 0.04413 0.08128 -0.01816 0.04921 18 1PX 0.46830 0.03267 0.47987 0.03060 0.34799 19 1PY 0.15978 0.03735 0.14420 -0.00635 0.09782 20 1PZ -0.26435 0.04403 -0.28380 -0.02176 -0.17999 21 9 H 1S 0.00717 0.09703 -0.01194 -0.07275 -0.01731 22 10 H 1S -0.04136 -0.00852 -0.00710 -0.00184 0.02127 23 11 C 1S -0.02600 -0.07495 -0.04539 0.07004 -0.05845 24 1PX -0.21524 0.47863 0.21452 -0.48710 0.34847 25 1PY 0.02346 0.09946 0.04202 -0.06985 0.05600 26 1PZ 0.10790 -0.18645 -0.09102 0.19698 -0.14648 27 12 H 1S -0.07577 -0.02305 -0.04270 -0.03128 0.00193 28 13 H 1S -0.05225 -0.00983 -0.04853 -0.04308 -0.00079 29 14 C 1S 0.02516 -0.07525 -0.04530 -0.07014 0.05848 30 1PX 0.22062 0.47604 0.21366 0.48729 -0.34846 31 1PY 0.02197 -0.10048 -0.04226 -0.07069 0.05657 32 1PZ -0.10999 -0.18514 -0.09066 -0.19706 0.14645 33 15 H 1S 0.05210 -0.01035 -0.04857 0.04300 0.00083 34 16 H 1S 0.07556 -0.02395 -0.04279 0.03125 -0.00194 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 -0.14337 0.07224 0.00616 0.02413 -0.24218 2 1PX 0.05770 0.29672 0.00656 0.00119 -0.07255 3 1PY 0.56918 0.06198 -0.03707 0.01711 -0.15066 4 1PZ 0.04733 0.29525 -0.00637 0.00455 -0.06979 5 2 H 1S -0.11076 0.31073 0.01455 -0.02075 0.16613 6 3 C 1S -0.03958 -0.14405 0.02929 -0.01857 0.14551 7 1PX 0.13024 0.22030 -0.00111 0.00922 -0.10982 8 1PY 0.22585 0.08912 0.00182 0.04004 -0.40391 9 1PZ 0.02707 0.31194 0.00556 -0.01835 0.07977 10 4 H 1S -0.24692 0.04560 -0.02652 -0.02838 0.29812 11 5 H 1S 0.07517 -0.20588 -0.01967 0.03863 -0.28598 12 6 C 1S 0.14338 0.07208 -0.00628 0.02412 -0.24179 13 1PX -0.05662 0.29667 -0.00667 0.00117 -0.07200 14 1PY 0.56926 -0.06258 -0.03697 -0.01740 0.15075 15 1PZ -0.04740 0.29513 0.00632 0.00462 -0.06958 16 7 H 1S 0.11082 0.31075 -0.01449 -0.02085 0.16611 17 8 C 1S 0.03957 -0.14402 -0.02915 -0.01882 0.14528 18 1PX -0.12979 0.22019 0.00104 0.00918 -0.10878 19 1PY 0.22605 -0.08946 0.00203 -0.04002 0.40405 20 1PZ -0.02700 0.31181 -0.00549 -0.01829 0.08007 21 9 H 1S -0.07524 -0.20581 0.01946 0.03871 -0.28620 22 10 H 1S 0.24692 0.04552 0.02664 -0.02815 0.29826 23 11 C 1S 0.01089 0.00310 0.20527 -0.02427 0.01625 24 1PX -0.00020 -0.01143 -0.06697 -0.17244 -0.00054 25 1PY 0.02359 -0.00181 0.62746 0.02371 -0.01615 26 1PZ 0.00049 -0.00454 0.02755 -0.39916 -0.04777 27 12 H 1S 0.00327 -0.00747 0.16788 -0.36511 -0.06341 28 13 H 1S 0.00907 0.00540 0.16404 0.41298 0.02802 29 14 C 1S -0.01088 0.00309 -0.20505 -0.02562 0.01620 30 1PX 0.00024 -0.01142 0.06929 -0.17190 -0.00048 31 1PY 0.02360 0.00191 0.62753 -0.01892 0.01628 32 1PZ -0.00049 -0.00453 -0.02448 -0.39944 -0.04775 33 15 H 1S -0.00907 0.00535 -0.16689 0.41186 0.02799 34 16 H 1S -0.00330 -0.00748 -0.16544 -0.36630 -0.06342 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 -0.35216 0.34019 -0.00611 0.07379 0.15143 2 1PX -0.24856 -0.13168 -0.05833 -0.04257 0.07837 3 1PY -0.03087 -0.05526 -0.03320 0.00484 -0.28454 4 1PZ -0.17385 -0.15565 -0.08057 -0.07042 0.10167 5 2 H 1S 0.04824 -0.39971 -0.05189 -0.11431 0.11026 6 3 C 1S 0.21329 -0.16691 0.39967 0.00821 0.18652 7 1PX -0.23191 -0.01930 0.04597 -0.01077 0.05114 8 1PY -0.03833 0.11579 0.14278 0.01530 0.36967 9 1PZ -0.34141 -0.15132 0.14479 0.01115 -0.00784 10 4 H 1S -0.14871 -0.00134 -0.38455 0.00000 -0.43414 11 5 H 1S 0.20152 0.31427 -0.32115 0.00313 -0.02461 12 6 C 1S 0.35242 -0.34025 -0.00637 -0.07377 -0.15145 13 1PX 0.24869 0.13165 -0.05824 0.04259 -0.07890 14 1PY -0.03144 -0.05542 0.03312 0.00475 -0.28443 15 1PZ 0.17399 0.15569 -0.08044 0.07042 -0.10157 16 7 H 1S -0.04830 0.39982 -0.05167 0.11429 -0.11023 17 8 C 1S -0.21348 0.16675 0.39961 -0.00835 -0.18668 18 1PX 0.23212 0.01953 0.04581 0.01076 -0.05054 19 1PY -0.03913 0.11581 -0.14263 0.01534 0.36986 20 1PZ 0.34132 0.15112 0.14483 -0.01121 0.00771 21 9 H 1S -0.20126 -0.31405 -0.32122 -0.00301 0.02474 22 10 H 1S 0.14838 0.00146 -0.38436 0.00015 0.43434 23 11 C 1S -0.00715 0.08903 0.09913 -0.47077 -0.02687 24 1PX -0.01918 0.03852 0.02242 -0.13194 0.00492 25 1PY -0.00765 0.02376 -0.06797 -0.03093 -0.04028 26 1PZ 0.00282 0.01455 -0.01954 -0.06229 0.02911 27 12 H 1S 0.00446 -0.03597 -0.10346 0.25306 0.01890 28 13 H 1S 0.00306 -0.07170 -0.07822 0.40768 -0.02317 29 14 C 1S 0.00713 -0.08903 0.09929 0.47079 0.02685 30 1PX 0.01920 -0.03848 0.02255 0.13192 -0.00498 31 1PY -0.00770 0.02384 0.06787 -0.03119 -0.04026 32 1PZ -0.00269 -0.01451 -0.01961 0.06232 -0.02910 33 15 H 1S -0.00316 0.07168 -0.07822 -0.40773 0.02315 34 16 H 1S -0.00432 0.03600 -0.10361 -0.25305 -0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.29822 0.01274 0.01757 0.06275 2 1PX 0.06787 0.01001 -0.03866 -0.19789 3 1PY -0.24348 -0.02361 0.01520 0.05221 4 1PZ 0.12828 0.01379 -0.02887 -0.26127 5 2 H 1S 0.39643 0.01058 -0.05157 -0.28372 6 3 C 1S 0.09241 -0.00042 0.10181 0.31160 7 1PX -0.12647 0.00498 0.04618 0.02336 8 1PY 0.14331 0.02430 -0.01152 -0.08962 9 1PZ -0.22871 -0.01003 0.05709 0.17358 10 4 H 1S -0.19918 -0.02484 -0.06150 -0.10416 11 5 H 1S 0.17196 0.01505 -0.12862 -0.38430 12 6 C 1S -0.29817 -0.01254 0.01765 -0.06277 13 1PX 0.06830 -0.01060 -0.03841 0.19807 14 1PY 0.24342 -0.02376 -0.01479 0.05193 15 1PZ 0.12812 -0.01418 -0.02847 0.26125 16 7 H 1S 0.39633 -0.01125 -0.05118 0.28377 17 8 C 1S 0.09241 0.00195 0.10161 -0.31173 18 1PX -0.12683 -0.00429 0.04627 -0.02366 19 1PY -0.14315 0.02441 0.01110 -0.08964 20 1PZ -0.22869 0.01080 0.05683 -0.17363 21 9 H 1S 0.17203 -0.01687 -0.12820 0.38447 22 10 H 1S -0.19919 0.02384 -0.06173 0.10423 23 11 C 1S -0.04517 0.10505 -0.35993 0.06489 24 1PX -0.00374 -0.16441 -0.05084 -0.01037 25 1PY 0.03326 0.00745 0.27295 -0.01627 26 1PZ 0.00751 -0.45084 0.05071 0.00110 27 12 H 1S 0.04574 -0.42371 0.37721 -0.05681 28 13 H 1S 0.04089 0.27342 0.32951 -0.05606 29 14 C 1S -0.04510 -0.11005 -0.35845 -0.06469 30 1PX -0.00382 0.16362 -0.05364 0.01036 31 1PY -0.03324 0.00310 -0.27289 -0.01613 32 1PZ 0.00742 0.45148 0.04427 -0.00114 33 15 H 1S 0.04088 -0.26877 0.33327 0.05587 34 16 H 1S 0.04563 0.42888 0.37125 0.05660 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05275 1.00953 3 1PY 0.02904 -0.02695 0.99313 4 1PZ -0.03462 0.00520 -0.02304 1.05071 5 2 H 1S 0.56720 -0.42513 0.38039 -0.56419 0.86249 6 3 C 1S 0.29852 0.36429 0.23854 0.25174 -0.01270 7 1PX -0.33420 0.19595 -0.30689 -0.62772 0.01419 8 1PY -0.25585 -0.34439 -0.06600 -0.12721 0.00701 9 1PZ -0.27037 -0.51673 -0.18033 0.07678 0.02011 10 4 H 1S -0.01343 -0.01605 -0.00250 -0.00266 -0.01991 11 5 H 1S 0.00167 -0.02994 -0.00604 0.00068 0.07758 12 6 C 1S 0.28491 -0.01701 -0.48755 0.03093 -0.01954 13 1PX -0.01613 0.36976 0.01263 -0.24236 0.00764 14 1PY 0.48759 -0.01454 -0.64803 0.01686 -0.01995 15 1PZ 0.03083 -0.24247 -0.01619 0.31148 -0.01001 16 7 H 1S -0.01954 0.00767 0.01994 -0.01000 -0.01510 17 8 C 1S -0.00276 0.00709 0.00747 -0.01580 0.03982 18 1PX 0.00239 0.00220 -0.02564 0.02080 -0.05911 19 1PY -0.01312 0.01878 0.01553 -0.00116 0.02673 20 1PZ -0.00890 0.01476 -0.00071 -0.01489 -0.01999 21 9 H 1S -0.01653 0.03883 0.01704 -0.03439 0.00759 22 10 H 1S 0.04892 -0.00315 -0.06704 0.00972 -0.01274 23 11 C 1S 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0.00112 -0.01488 0.00970 16 7 H 1S 0.03982 -0.05911 -0.02664 -0.02003 -0.01274 17 8 C 1S -0.03375 -0.04136 0.02949 0.01849 0.01343 18 1PX -0.04140 -0.22931 0.07245 0.12793 0.01323 19 1PY -0.02941 -0.07200 0.02695 0.04443 0.00994 20 1PZ 0.01852 0.12801 -0.04472 -0.11511 -0.00218 21 9 H 1S 0.00452 0.00084 -0.01641 0.00242 0.00060 22 10 H 1S 0.01343 0.01321 -0.00997 -0.00218 0.00219 23 11 C 1S -0.00427 0.00869 0.00407 -0.01254 0.00903 24 1PX 0.03245 0.00863 -0.00737 0.01819 0.00546 25 1PY 0.00089 -0.02250 0.01020 0.01454 0.01366 26 1PZ -0.01398 -0.00302 0.00281 -0.00980 -0.00214 27 12 H 1S 0.00881 0.03337 -0.01343 -0.01840 -0.00232 28 13 H 1S 0.00897 0.03440 -0.01421 -0.02080 -0.00197 29 14 C 1S 0.01373 0.10896 -0.04835 -0.06668 -0.00498 30 1PX -0.13452 -0.39962 0.14939 0.22188 0.00256 31 1PY 0.01954 0.08610 -0.01752 -0.05007 0.00106 32 1PZ 0.04803 0.17372 -0.05809 -0.09422 -0.00024 33 15 H 1S -0.00044 0.02490 -0.00042 -0.01252 0.00680 34 16 H 1S 0.00667 0.01391 -0.00273 -0.01081 0.00619 11 12 13 14 15 11 5 H 1S 0.85080 12 6 C 1S -0.01652 1.10056 13 1PX 0.03879 -0.05281 1.00959 14 1PY -0.01712 -0.02895 0.02692 0.99304 15 1PZ -0.03439 -0.03461 0.00527 0.02304 1.05068 16 7 H 1S 0.00759 0.56720 -0.42596 -0.37975 -0.56400 17 8 C 1S 0.00452 0.29854 0.36389 -0.23915 0.25176 18 1PX 0.00087 -0.33380 0.19685 0.30631 -0.62762 19 1PY 0.01640 0.25639 0.34381 -0.06709 0.12829 20 1PZ 0.00241 -0.27034 -0.51654 0.18121 0.07705 21 9 H 1S 0.04883 0.00167 -0.02992 0.00610 0.00067 22 10 H 1S 0.00059 -0.01343 -0.01603 0.00253 -0.00266 23 11 C 1S -0.00851 -0.00181 -0.02101 -0.00427 0.02368 24 1PX 0.05385 0.00221 -0.00768 0.00049 0.01320 25 1PY 0.00730 0.00068 0.02389 0.00596 -0.02097 26 1PZ -0.01925 0.00571 -0.00273 -0.00784 0.00325 27 12 H 1S 0.00253 0.00072 -0.02821 -0.00426 0.02077 28 13 H 1S 0.00584 0.00801 -0.03162 -0.00791 0.03353 29 14 C 1S 0.00531 -0.00624 -0.03932 -0.00575 0.02948 30 1PX -0.02224 0.01331 0.21611 0.02297 -0.17253 31 1PY -0.00133 -0.00013 -0.02948 -0.00576 0.02476 32 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16 H 1S 0.00308 0.00882 0.03343 0.01338 -0.01843 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00532 -0.00498 1.11901 24 1PX -0.02226 0.00257 0.01107 1.02283 25 1PY 0.00137 -0.00106 -0.05838 -0.00966 1.02277 26 1PZ 0.01238 -0.00026 -0.00609 0.03903 0.00810 27 12 H 1S 0.00105 0.00619 0.55445 -0.14480 -0.39620 28 13 H 1S 0.00611 0.00681 0.55474 0.38346 -0.39912 29 14 C 1S -0.00851 0.00903 0.30557 -0.07352 0.49438 30 1PX 0.05382 0.00541 -0.07439 0.66172 0.05065 31 1PY -0.00738 -0.01367 -0.49427 -0.05289 -0.64642 32 1PZ -0.01923 -0.00214 0.03012 -0.22472 -0.02011 33 15 H 1S 0.00585 -0.00197 -0.00971 0.01900 -0.01502 34 16 H 1S 0.00253 -0.00233 -0.00745 0.01683 -0.01204 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S -0.69520 0.85614 28 13 H 1S 0.59506 -0.01059 0.86255 29 14 C 1S 0.03041 -0.00744 -0.00971 1.11901 30 1PX -0.22474 0.01684 0.01902 0.01117 1.02286 31 1PY 0.02006 0.01201 0.01500 0.05837 0.00965 32 1PZ 0.19351 0.00266 -0.01895 -0.00606 0.03899 33 15 H 1S -0.01897 0.07692 -0.02605 0.55473 0.38413 34 16 H 1S 0.00264 -0.02616 0.07691 0.55445 -0.14392 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00821 1.11573 33 15 H 1S 0.39808 0.59534 0.86255 34 16 H 1S 0.39684 -0.69501 -0.01060 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00953 3 1PY 0.00000 0.00000 0.99313 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12398 7 1PX 0.00000 0.98516 8 1PY 0.00000 0.00000 1.08812 9 1PZ 0.00000 0.00000 0.00000 1.07116 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85080 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00959 14 1PY 0.00000 0.00000 0.00000 0.99304 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98522 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 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 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00953 3 1PY 0.99313 4 1PZ 1.05071 5 2 H 1S 0.86249 6 3 C 1S 1.12398 7 1PX 0.98516 8 1PY 1.08812 9 1PZ 1.07116 10 4 H 1S 0.86534 11 5 H 1S 0.85080 12 6 C 1S 1.10056 13 1PX 1.00959 14 1PY 0.99304 15 1PZ 1.05068 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98522 19 1PY 1.08813 20 1PZ 1.07115 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02286 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153934 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268419 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865341 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850799 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153872 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268477 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850788 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865337 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280323 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862547 0.000000 0.000000 0.000000 14 C 0.000000 4.280343 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.153934 2 H 0.137506 3 C -0.268419 4 H 0.134659 5 H 0.149201 6 C -0.153872 7 H 0.137502 8 C -0.268477 9 H 0.149212 10 H 0.134663 11 C -0.280323 12 H 0.143859 13 H 0.137453 14 C -0.280343 15 H 0.137449 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016428 3 C 0.015441 6 C -0.016370 8 C 0.015398 11 C 0.000989 14 C 0.000971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= -0.0003 Z= 0.1478 Tot= 0.5516 N-N= 1.440469039440D+02 E-N=-2.461437588805D+02 KE=-2.102705718586D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952667 -0.971431 3 O -0.926215 -0.941259 4 O -0.805967 -0.818326 5 O -0.751845 -0.777569 6 O -0.656494 -0.680201 7 O -0.619264 -0.613090 8 O -0.588264 -0.586495 9 O -0.530479 -0.499584 10 O -0.512341 -0.489802 11 O -0.501747 -0.505153 12 O -0.462278 -0.453811 13 O -0.461052 -0.480594 14 O -0.440231 -0.447718 15 O -0.429251 -0.457704 16 O -0.327547 -0.360856 17 O -0.325334 -0.354729 18 V 0.017313 -0.260073 19 V 0.030668 -0.254560 20 V 0.098258 -0.218326 21 V 0.184949 -0.168037 22 V 0.193653 -0.188130 23 V 0.209695 -0.151707 24 V 0.210101 -0.237060 25 V 0.216290 -0.211607 26 V 0.218224 -0.178901 27 V 0.224917 -0.243698 28 V 0.229011 -0.244547 29 V 0.234954 -0.245864 30 V 0.238251 -0.189010 31 V 0.239727 -0.207083 32 V 0.244457 -0.201743 33 V 0.244615 -0.228605 34 V 0.249275 -0.209643 Total kinetic energy from orbitals=-2.102705718586D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C6H10|JJB215|28-Nov-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,1.223176156,-0.768395292 9,-0.2957127074|H,1.7755275338,-1.3154353684,-1.059280279|C,0.31586297 39,-1.4270550992,0.5085159299|H,0.1477636388,-2.490587035,0.4026812969 |H,0.0283995823,-1.0404100131,1.4812978577|C,1.2939452324,0.640908601, -0.2982080333|H,1.8984020019,1.1271632174,-1.0634349678|C,0.4571210083 ,1.3899544703,0.5033000013|H,0.13208633,1.0374856675,1.477226999|H,0.3 963141113,2.4645836326,0.3936640812|C,-1.4197123672,0.7622742833,-0.24 23694847|H,-1.2369328188,1.3040692385,-1.1625009994|H,-1.9114902436,1. 3454404614,0.5260719827|C,-1.48899118,-0.6177526842,-0.2393897842|H,-2 .0364733466,-1.1453676389,0.531539997|H,-1.3618326126,-1.1790764403,-1 .1571888901||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.56 1e-009|RMSF=1.243e-005|Dipole=-0.2082852,0.0105195,0.0600924|PG=C01 [X (C6H10)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 13:58:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW\reaction_TS_freeze_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.223176156,-0.7683952929,-0.2957127074 H,0,1.7755275338,-1.3154353684,-1.059280279 C,0,0.3158629739,-1.4270550992,0.5085159299 H,0,0.1477636388,-2.490587035,0.4026812969 H,0,0.0283995823,-1.0404100131,1.4812978577 C,0,1.2939452324,0.640908601,-0.2982080333 H,0,1.8984020019,1.1271632174,-1.0634349678 C,0,0.4571210083,1.3899544703,0.5033000013 H,0,0.13208633,1.0374856675,1.477226999 H,0,0.3963141113,2.4645836326,0.3936640812 C,0,-1.4197123672,0.7622742833,-0.2423694847 H,0,-1.2369328188,1.3040692385,-1.1625009994 H,0,-1.9114902436,1.3454404614,0.5260719827 C,0,-1.48899118,-0.6177526842,-0.2393897842 H,0,-2.0364733466,-1.1453676389,0.531539997 H,0,-1.3618326126,-1.1790764403,-1.1571888901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1147 calculate D2E/DX2 analytically ! ! R7 R(5,14) 2.3328 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1148 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3326 calculate D2E/DX2 analytically ! ! R14 R(9,13) 2.275 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(2,1,3) 120.1394 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3418 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.715 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9572 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.7636 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 99.9273 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.3678 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.0637 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 118.3424 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 120.7138 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1403 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.7692 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 120.9602 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.9214 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3653 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.075 calculate D2E/DX2 analytically ! ! A17 A(8,9,13) 81.3679 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 90.0749 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 89.5982 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8866 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 117.0589 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.604 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2082 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6494 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9038 calculate D2E/DX2 analytically ! ! A26 A(3,14,11) 109.8889 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 89.6132 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 90.0661 calculate D2E/DX2 analytically ! ! A29 A(5,14,11) 98.6229 calculate D2E/DX2 analytically ! ! A30 A(5,14,15) 73.4673 calculate D2E/DX2 analytically ! ! A31 A(5,14,16) 117.0441 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.9001 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6492 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2087 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.7048 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 156.9654 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -109.9296 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 170.2681 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -33.4714 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 59.6337 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0165 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 169.7323 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -169.7635 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0146 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) -52.05 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) -174.9849 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) 70.8063 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) -176.8989 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) 60.1662 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) -54.0426 calculate D2E/DX2 analytically ! ! D17 D(1,6,8,9) 33.4588 calculate D2E/DX2 analytically ! ! D18 D(1,6,8,10) -170.264 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,11) -59.6185 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -156.976 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -0.6988 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.9467 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,13) -122.7275 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,13) 79.347 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -70.7696 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 175.0221 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.0901 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 54.0844 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -60.1239 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) 176.9441 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,13) -123.3397 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,3) -0.0249 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,5) 26.1514 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 101.9893 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -102.4873 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,3) -26.1947 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,5) -0.0185 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 75.8194 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -128.6571 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,3) 102.4472 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,5) 128.6235 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5387 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0152 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,3) -102.0202 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,5) -75.8439 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0061 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5174 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 1.223176 -0.768395 -0.295713 2 1 0 1.775528 -1.315435 -1.059280 3 6 0 0.315863 -1.427055 0.508516 4 1 0 0.147764 -2.490587 0.402681 5 1 0 0.028400 -1.040410 1.481298 6 6 0 1.293945 0.640909 -0.298208 7 1 0 1.898402 1.127163 -1.063435 8 6 0 0.457121 1.389954 0.503300 9 1 0 0.132086 1.037486 1.477227 10 1 0 0.396314 2.464584 0.393664 11 6 0 -1.419712 0.762274 -0.242369 12 1 0 -1.236933 1.304069 -1.162501 13 1 0 -1.911490 1.345440 0.526072 14 6 0 -1.488991 -0.617753 -0.239390 15 1 0 -2.036473 -1.145368 0.531540 16 1 0 -1.361833 -1.179076 -1.157189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.379795 2.145009 0.000000 4 H 2.147140 2.483531 1.081924 0.000000 5 H 2.158530 3.095583 1.085557 1.811263 0.000000 6 C 1.411082 2.153702 2.425680 3.407527 2.755917 7 H 2.153711 2.445691 3.391090 4.278124 3.830267 8 C 2.425641 3.391016 2.820554 3.894153 2.654610 9 H 2.755902 3.830275 2.654456 3.688115 2.080485 10 H 3.407506 4.278063 3.894164 4.961409 3.688264 11 C 3.054612 3.897920 2.892959 3.667994 2.884047 12 H 3.331451 3.993417 3.558442 4.332043 3.753308 13 H 3.869078 4.815361 3.556423 4.355555 3.219924 14 C 2.716932 3.437450 2.114671 2.568799 2.332784 15 H 3.384046 4.134124 2.369254 2.568484 2.275249 16 H 2.755553 3.141848 2.377126 2.536166 2.985563 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379768 2.144996 0.000000 9 H 2.158555 3.095622 1.085549 0.000000 10 H 2.147142 2.483566 1.081917 1.811224 0.000000 11 C 2.716944 3.437612 2.114831 2.332559 2.569114 12 H 2.755382 3.141884 2.377412 2.985539 2.536915 13 H 3.383876 4.133940 2.369139 2.275025 2.568263 14 C 3.054901 3.898489 2.893066 2.883484 3.668233 15 H 3.869232 4.815764 3.556215 3.218979 4.355366 16 H 3.332169 3.994579 3.558895 3.753011 4.332722 11 12 13 14 15 11 C 0.000000 12 H 1.083325 0.000000 13 H 1.082788 1.818796 0.000000 14 C 1.381768 2.146874 2.149085 0.000000 15 H 2.149053 3.083631 2.493948 1.082796 0.000000 16 H 2.146878 2.486291 3.083614 1.083332 1.818813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259592 0.706529 -0.285151 2 1 0 -1.845237 1.224272 -1.044323 3 6 0 -0.378448 1.410578 0.509667 4 1 0 -0.263926 2.480897 0.400764 5 1 0 -0.063330 1.040383 1.480281 6 6 0 -1.260873 -0.704552 -0.284988 7 1 0 -1.847673 -1.221417 -1.043868 8 6 0 -0.380811 -1.409975 0.509764 9 1 0 -0.064567 -1.040102 1.480124 10 1 0 -0.268156 -2.480510 0.401092 11 6 0 1.455868 -0.692032 -0.254222 12 1 0 1.291523 -1.243896 -1.171844 13 1 0 1.982841 -1.248831 0.510438 14 6 0 1.457108 0.689735 -0.253846 15 1 0 1.985020 1.245116 0.511208 16 1 0 1.293995 1.242393 -1.171218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991191 3.8661712 2.4556207 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.380283491572 1.335146839679 -0.538856914796 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.486992909370 2.313538994700 -1.973484116229 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 C3 Shell 3 SP 6 bf 6 - 9 -0.715163734114 2.665605402939 0.963131651667 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 H4 Shell 4 S 6 bf 10 - 10 -0.498747211563 4.688215578953 0.757334639116 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 H5 Shell 5 S 6 bf 11 - 11 -0.119676241125 1.966038965187 2.797325417740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.382704150683 -1.331410268922 -0.538548376651 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.491596582129 -2.308144356848 -1.972623917041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.719629070313 -2.664467020380 0.963313824602 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.122013857517 -1.965507264805 2.797028589597 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 -0.506740699089 -4.687484422598 0.757954394484 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 2.751192399792 -1.307751561424 -0.480410840746 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 2.440623982013 -2.350622403403 -2.214464276076 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 3.747026153331 -2.359948837553 0.964587981893 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 2.753534171559 1.303410430323 -0.479699365820 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 3.751144730740 2.352927484592 0.966043132263 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 2.445295886701 2.347783328480 -2.213281715276 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 144.0469039440 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 1\NEW\reaction_TS_freeze_pm6.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=895192. 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) = 0.112860194215 A.U. after 2 cycles NFock= 1 Conv=0.64D-09 -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=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.13D-08 Max=2.89D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.43D-09 Max=7.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 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 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.42077 -0.30398 0.28789 -0.26962 -0.18317 2 1PX 0.08911 0.01594 0.08328 0.15006 0.01589 3 1PY -0.06859 0.06947 0.20458 0.20382 -0.12118 4 1PZ 0.05901 -0.01161 0.06469 0.17736 -0.00872 5 2 H 1S 0.13872 -0.12361 0.13521 -0.18305 -0.11909 6 3 C 1S 0.34935 -0.08921 0.47061 0.36867 -0.04137 7 1PX -0.04154 0.11786 -0.05603 0.05854 0.16480 8 1PY -0.09842 0.03972 0.01116 0.08490 0.02294 9 1PZ -0.05784 0.03546 -0.05757 0.12102 0.05069 10 4 H 1S 0.12145 -0.01624 0.22682 0.21651 0.00733 11 5 H 1S 0.16153 -0.00771 0.17525 0.23628 0.03394 12 6 C 1S 0.42078 -0.30410 -0.28778 -0.26958 0.18323 13 1PX 0.08925 0.01577 -0.08294 0.14972 -0.01617 14 1PY 0.06844 -0.06942 0.20473 -0.20408 -0.12113 15 1PZ 0.05898 -0.01161 -0.06470 0.17739 0.00870 16 7 H 1S 0.13872 -0.12366 -0.13517 -0.18303 0.11915 17 8 C 1S 0.34936 -0.08939 -0.47055 0.36871 0.04131 18 1PX -0.04138 0.11781 0.05601 0.05841 -0.16478 19 1PY 0.09850 -0.03992 0.01108 -0.08498 0.02320 20 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05070 21 9 H 1S 0.16155 -0.00774 -0.17524 0.23630 -0.03402 22 10 H 1S 0.12144 -0.01633 -0.22679 0.21653 -0.00735 23 11 C 1S 0.27704 0.50615 -0.11945 -0.12808 -0.40898 24 1PX -0.04587 0.04497 0.03287 -0.05744 -0.03667 25 1PY 0.06289 0.14399 0.08511 -0.08309 0.27847 26 1PZ 0.01259 -0.00505 -0.01093 0.06219 0.00325 27 12 H 1S 0.11893 0.19661 -0.08210 -0.05947 -0.27194 28 13 H 1S 0.11321 0.21067 -0.07939 -0.01907 -0.28971 29 14 C 1S 0.27704 0.50620 0.11926 -0.12799 0.40901 30 1PX -0.04599 0.04470 -0.03277 -0.05731 0.03720 31 1PY -0.06282 -0.14404 0.08523 0.08322 0.27839 32 1PZ 0.01254 -0.00513 0.01093 0.06221 -0.00312 33 15 H 1S 0.11321 0.21070 0.07928 -0.01902 0.28970 34 16 H 1S 0.11892 0.19664 0.08205 -0.05939 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.28061 0.00138 0.02504 -0.01990 -0.01975 2 1PX -0.07029 -0.12996 -0.20768 -0.18671 -0.14013 3 1PY 0.16666 0.29734 -0.03783 -0.28596 0.05536 4 1PZ -0.11745 -0.23168 -0.13230 -0.16011 -0.07069 5 2 H 1S 0.25962 0.24393 0.13829 0.04721 0.10211 6 3 C 1S -0.23982 0.06009 -0.00919 -0.00424 0.02882 7 1PX -0.14994 -0.01521 0.08316 0.24095 0.00971 8 1PY -0.11907 0.34622 0.09868 0.04801 0.04875 9 1PZ -0.25303 -0.15541 0.15886 0.30679 0.14795 10 4 H 1S -0.18742 0.26313 0.05773 0.03527 0.03369 11 5 H 1S -0.24393 -0.14808 0.10466 0.23682 0.10541 12 6 C 1S -0.28058 0.00136 0.02507 -0.01990 -0.01980 13 1PX 0.07062 -0.13052 -0.20766 -0.18621 -0.14046 14 1PY 0.16660 -0.29714 0.03816 0.28626 -0.05514 15 1PZ 0.11734 -0.23158 -0.13236 -0.16014 -0.07093 16 7 H 1S -0.25959 0.24390 0.13836 0.04721 0.10232 17 8 C 1S 0.23979 0.06012 -0.00927 -0.00421 0.02874 18 1PX 0.14985 -0.01585 0.08308 0.24095 0.00978 19 1PY -0.11928 -0.34622 -0.09882 -0.04833 -0.04933 20 1PZ 0.25301 -0.15530 0.15875 0.30677 0.14784 21 9 H 1S 0.24392 -0.14805 0.10458 0.23686 0.10520 22 10 H 1S 0.18742 0.26313 0.05773 0.03526 0.03411 23 11 C 1S -0.14382 0.01038 -0.00304 -0.02076 0.02206 24 1PX -0.03172 0.00552 0.20018 -0.11006 -0.11517 25 1PY 0.09371 -0.09567 -0.04497 -0.19067 0.56150 26 1PZ 0.04980 -0.13631 0.42614 -0.22205 -0.02981 27 12 H 1S -0.12479 0.11914 -0.24208 0.19874 -0.17002 28 13 H 1S -0.07764 -0.02116 0.28216 -0.07455 -0.25524 29 14 C 1S 0.14380 0.01034 -0.00306 -0.02075 0.02207 30 1PX 0.03194 0.00567 0.20021 -0.10969 -0.11619 31 1PY 0.09362 0.09570 0.04436 0.19100 -0.56128 32 1PZ -0.04964 -0.13631 0.42619 -0.22197 -0.03005 33 15 H 1S 0.07767 -0.02123 0.28216 -0.07456 -0.25518 34 16 H 1S 0.12470 0.11915 -0.24209 0.19874 -0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.06370 -0.02294 0.06561 0.04698 0.02027 2 1PX -0.14278 0.28402 -0.25174 -0.04280 -0.14710 3 1PY 0.00416 -0.18497 0.02613 -0.38705 -0.00512 4 1PZ -0.20147 -0.27658 -0.20616 0.19831 -0.13776 5 2 H 1S 0.12700 -0.05387 0.27279 -0.22235 0.16204 6 3 C 1S -0.05072 0.00695 -0.05270 0.00571 -0.01051 7 1PX 0.08797 0.31320 0.11308 -0.07385 0.10604 8 1PY 0.48464 0.04588 -0.01162 0.32997 -0.05716 9 1PZ -0.11761 -0.22558 0.29522 -0.03722 0.23680 10 4 H 1S 0.34738 0.08471 -0.05403 0.26968 -0.06271 11 5 H 1S -0.18665 -0.09075 0.20069 -0.15837 0.18462 12 6 C 1S 0.06365 -0.02324 -0.06554 0.04693 -0.02032 13 1PX 0.14280 0.28532 0.25059 -0.04178 0.14729 14 1PY 0.00395 0.18449 0.02468 0.38718 -0.00564 15 1PZ 0.20116 -0.27589 0.20719 0.19847 0.13742 16 7 H 1S -0.12687 -0.05499 -0.27242 -0.22264 -0.16185 17 8 C 1S 0.05076 0.00709 0.05268 0.00576 0.01051 18 1PX -0.08689 0.31256 -0.11460 -0.07458 -0.10604 19 1PY 0.48477 -0.04680 -0.01116 -0.32985 -0.05668 20 1PZ 0.11761 -0.22704 -0.29408 -0.03749 -0.23675 21 9 H 1S 0.18675 -0.09173 -0.20017 -0.15864 -0.18445 22 10 H 1S -0.34732 0.08512 0.05353 0.26972 0.06244 23 11 C 1S 0.02234 -0.01006 0.00113 0.00360 0.00034 24 1PX 0.00011 -0.30347 -0.11853 0.16852 0.15849 25 1PY -0.00317 0.03444 -0.00175 0.10847 -0.00122 26 1PZ 0.04557 0.18890 -0.27030 -0.04912 0.37575 27 12 H 1S -0.02466 -0.09119 0.20005 -0.03140 -0.27941 28 13 H 1S 0.03482 -0.02551 -0.20541 -0.00874 0.28236 29 14 C 1S -0.02234 -0.01005 -0.00107 0.00357 -0.00034 30 1PX -0.00041 -0.30302 0.11980 0.16825 -0.15856 31 1PY -0.00387 -0.03400 -0.00194 -0.10876 -0.00072 32 1PZ -0.04540 0.19020 0.26945 -0.04938 -0.37573 33 15 H 1S -0.03511 -0.02451 0.20553 -0.00891 -0.28239 34 16 H 1S 0.02433 -0.09221 -0.19961 -0.03123 0.27938 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01731 0.03067 0.09826 1 1 C 1S -0.00052 -0.00637 0.00426 -0.01677 -0.05366 2 1PX -0.20465 0.34297 -0.22912 0.34345 0.30375 3 1PY 0.03537 -0.02236 0.04757 -0.00959 -0.00321 4 1PZ 0.25244 -0.29800 0.20921 -0.29229 -0.29852 5 2 H 1S -0.05369 0.00692 0.03355 0.01102 0.00102 6 3 C 1S -0.05728 0.04481 0.08128 0.01826 -0.04928 7 1PX -0.46767 0.03780 0.47973 -0.02986 -0.34793 8 1PY 0.16021 -0.03918 -0.14508 -0.00650 0.09852 9 1PZ 0.26459 0.04100 -0.28359 0.02132 0.17991 10 4 H 1S 0.04125 -0.00894 -0.00710 0.00187 -0.02127 11 5 H 1S -0.00605 0.09707 -0.01208 0.07274 0.01733 12 6 C 1S 0.00044 -0.00636 0.00424 0.01676 0.05366 13 1PX 0.20854 0.34053 -0.22869 -0.34374 -0.30365 14 1PY 0.03516 0.02127 -0.04709 -0.00896 -0.00259 15 1PZ -0.25583 -0.29524 0.20889 0.29270 0.29860 16 7 H 1S 0.05374 0.00639 0.03353 -0.01092 -0.00099 17 8 C 1S 0.05776 0.04413 0.08128 -0.01816 0.04921 18 1PX 0.46830 0.03267 0.47987 0.03060 0.34799 19 1PY 0.15978 0.03735 0.14420 -0.00635 0.09782 20 1PZ -0.26435 0.04403 -0.28380 -0.02176 -0.17999 21 9 H 1S 0.00717 0.09703 -0.01194 -0.07275 -0.01731 22 10 H 1S -0.04136 -0.00852 -0.00710 -0.00184 0.02127 23 11 C 1S -0.02600 -0.07495 -0.04539 0.07004 -0.05845 24 1PX -0.21524 0.47863 0.21452 -0.48710 0.34847 25 1PY 0.02346 0.09946 0.04202 -0.06985 0.05600 26 1PZ 0.10790 -0.18645 -0.09102 0.19698 -0.14648 27 12 H 1S -0.07577 -0.02305 -0.04270 -0.03128 0.00193 28 13 H 1S -0.05225 -0.00983 -0.04853 -0.04308 -0.00079 29 14 C 1S 0.02516 -0.07525 -0.04530 -0.07014 0.05848 30 1PX 0.22062 0.47604 0.21366 0.48729 -0.34846 31 1PY 0.02197 -0.10048 -0.04226 -0.07069 0.05657 32 1PZ -0.10999 -0.18514 -0.09066 -0.19706 0.14645 33 15 H 1S 0.05210 -0.01035 -0.04857 0.04300 0.00083 34 16 H 1S 0.07556 -0.02395 -0.04279 0.03125 -0.00194 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 -0.14337 0.07224 0.00616 0.02413 -0.24218 2 1PX 0.05770 0.29672 0.00656 0.00119 -0.07255 3 1PY 0.56918 0.06198 -0.03707 0.01711 -0.15066 4 1PZ 0.04733 0.29525 -0.00637 0.00455 -0.06979 5 2 H 1S -0.11076 0.31073 0.01455 -0.02075 0.16613 6 3 C 1S -0.03958 -0.14405 0.02929 -0.01857 0.14551 7 1PX 0.13024 0.22030 -0.00111 0.00922 -0.10982 8 1PY 0.22585 0.08912 0.00182 0.04004 -0.40391 9 1PZ 0.02707 0.31194 0.00556 -0.01835 0.07977 10 4 H 1S -0.24692 0.04560 -0.02652 -0.02838 0.29812 11 5 H 1S 0.07517 -0.20588 -0.01967 0.03863 -0.28598 12 6 C 1S 0.14338 0.07208 -0.00628 0.02412 -0.24179 13 1PX -0.05662 0.29667 -0.00667 0.00117 -0.07200 14 1PY 0.56926 -0.06258 -0.03697 -0.01740 0.15075 15 1PZ -0.04740 0.29513 0.00632 0.00462 -0.06958 16 7 H 1S 0.11082 0.31075 -0.01449 -0.02085 0.16611 17 8 C 1S 0.03957 -0.14402 -0.02915 -0.01882 0.14528 18 1PX -0.12979 0.22019 0.00104 0.00918 -0.10878 19 1PY 0.22605 -0.08946 0.00203 -0.04002 0.40405 20 1PZ -0.02700 0.31181 -0.00549 -0.01829 0.08007 21 9 H 1S -0.07524 -0.20581 0.01946 0.03871 -0.28620 22 10 H 1S 0.24692 0.04552 0.02664 -0.02815 0.29826 23 11 C 1S 0.01089 0.00310 0.20527 -0.02427 0.01625 24 1PX -0.00020 -0.01143 -0.06697 -0.17244 -0.00054 25 1PY 0.02359 -0.00181 0.62746 0.02371 -0.01615 26 1PZ 0.00049 -0.00454 0.02755 -0.39916 -0.04777 27 12 H 1S 0.00327 -0.00747 0.16788 -0.36511 -0.06341 28 13 H 1S 0.00907 0.00540 0.16404 0.41298 0.02802 29 14 C 1S -0.01088 0.00309 -0.20505 -0.02562 0.01620 30 1PX 0.00024 -0.01142 0.06929 -0.17190 -0.00048 31 1PY 0.02360 0.00191 0.62753 -0.01892 0.01628 32 1PZ -0.00049 -0.00453 -0.02448 -0.39944 -0.04775 33 15 H 1S -0.00907 0.00535 -0.16689 0.41186 0.02799 34 16 H 1S -0.00330 -0.00748 -0.16544 -0.36630 -0.06342 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 -0.35216 0.34019 -0.00611 0.07379 0.15143 2 1PX -0.24856 -0.13168 -0.05833 -0.04257 0.07837 3 1PY -0.03087 -0.05526 -0.03320 0.00484 -0.28454 4 1PZ -0.17385 -0.15565 -0.08057 -0.07042 0.10167 5 2 H 1S 0.04824 -0.39971 -0.05189 -0.11431 0.11026 6 3 C 1S 0.21329 -0.16691 0.39967 0.00821 0.18652 7 1PX -0.23191 -0.01930 0.04597 -0.01077 0.05114 8 1PY -0.03833 0.11579 0.14278 0.01530 0.36967 9 1PZ -0.34141 -0.15132 0.14479 0.01115 -0.00784 10 4 H 1S -0.14871 -0.00134 -0.38455 0.00000 -0.43414 11 5 H 1S 0.20152 0.31427 -0.32115 0.00313 -0.02461 12 6 C 1S 0.35242 -0.34025 -0.00637 -0.07377 -0.15145 13 1PX 0.24869 0.13165 -0.05824 0.04259 -0.07890 14 1PY -0.03144 -0.05542 0.03312 0.00475 -0.28443 15 1PZ 0.17399 0.15569 -0.08044 0.07042 -0.10157 16 7 H 1S -0.04830 0.39982 -0.05167 0.11429 -0.11023 17 8 C 1S -0.21348 0.16675 0.39961 -0.00835 -0.18668 18 1PX 0.23212 0.01953 0.04581 0.01076 -0.05054 19 1PY -0.03913 0.11581 -0.14263 0.01534 0.36986 20 1PZ 0.34132 0.15112 0.14483 -0.01121 0.00771 21 9 H 1S -0.20125 -0.31405 -0.32122 -0.00301 0.02474 22 10 H 1S 0.14838 0.00146 -0.38436 0.00015 0.43434 23 11 C 1S -0.00715 0.08903 0.09913 -0.47077 -0.02687 24 1PX -0.01918 0.03852 0.02242 -0.13194 0.00492 25 1PY -0.00765 0.02376 -0.06797 -0.03093 -0.04028 26 1PZ 0.00282 0.01455 -0.01954 -0.06229 0.02911 27 12 H 1S 0.00446 -0.03597 -0.10346 0.25306 0.01890 28 13 H 1S 0.00306 -0.07170 -0.07822 0.40768 -0.02317 29 14 C 1S 0.00713 -0.08903 0.09929 0.47079 0.02685 30 1PX 0.01920 -0.03848 0.02255 0.13192 -0.00498 31 1PY -0.00770 0.02384 0.06787 -0.03119 -0.04026 32 1PZ -0.00269 -0.01451 -0.01961 0.06232 -0.02910 33 15 H 1S -0.00316 0.07168 -0.07822 -0.40773 0.02315 34 16 H 1S -0.00432 0.03600 -0.10361 -0.25305 -0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.29822 0.01274 0.01757 0.06275 2 1PX 0.06787 0.01001 -0.03866 -0.19789 3 1PY -0.24348 -0.02361 0.01520 0.05221 4 1PZ 0.12828 0.01379 -0.02887 -0.26127 5 2 H 1S 0.39643 0.01058 -0.05157 -0.28372 6 3 C 1S 0.09241 -0.00042 0.10181 0.31160 7 1PX -0.12647 0.00498 0.04618 0.02336 8 1PY 0.14331 0.02430 -0.01152 -0.08962 9 1PZ -0.22871 -0.01003 0.05709 0.17358 10 4 H 1S -0.19918 -0.02484 -0.06150 -0.10416 11 5 H 1S 0.17196 0.01505 -0.12862 -0.38430 12 6 C 1S -0.29817 -0.01254 0.01765 -0.06277 13 1PX 0.06830 -0.01060 -0.03841 0.19807 14 1PY 0.24342 -0.02376 -0.01479 0.05193 15 1PZ 0.12812 -0.01418 -0.02847 0.26125 16 7 H 1S 0.39633 -0.01125 -0.05118 0.28377 17 8 C 1S 0.09241 0.00195 0.10161 -0.31173 18 1PX -0.12683 -0.00429 0.04627 -0.02366 19 1PY -0.14315 0.02441 0.01110 -0.08964 20 1PZ -0.22869 0.01080 0.05683 -0.17363 21 9 H 1S 0.17203 -0.01687 -0.12820 0.38447 22 10 H 1S -0.19919 0.02384 -0.06173 0.10423 23 11 C 1S -0.04517 0.10505 -0.35993 0.06489 24 1PX -0.00374 -0.16441 -0.05084 -0.01037 25 1PY 0.03326 0.00745 0.27295 -0.01627 26 1PZ 0.00751 -0.45084 0.05071 0.00110 27 12 H 1S 0.04574 -0.42371 0.37721 -0.05681 28 13 H 1S 0.04089 0.27342 0.32951 -0.05606 29 14 C 1S -0.04510 -0.11005 -0.35845 -0.06469 30 1PX -0.00382 0.16362 -0.05364 0.01036 31 1PY -0.03324 0.00310 -0.27289 -0.01613 32 1PZ 0.00742 0.45148 0.04427 -0.00114 33 15 H 1S 0.04088 -0.26877 0.33327 0.05587 34 16 H 1S 0.04563 0.42888 0.37125 0.05660 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05275 1.00953 3 1PY 0.02904 -0.02695 0.99313 4 1PZ -0.03462 0.00520 -0.02304 1.05071 5 2 H 1S 0.56720 -0.42513 0.38039 -0.56419 0.86249 6 3 C 1S 0.29852 0.36429 0.23854 0.25174 -0.01270 7 1PX -0.33420 0.19595 -0.30689 -0.62772 0.01419 8 1PY -0.25585 -0.34439 -0.06600 -0.12721 0.00701 9 1PZ -0.27037 -0.51673 -0.18033 0.07678 0.02011 10 4 H 1S -0.01343 -0.01605 -0.00250 -0.00266 -0.01991 11 5 H 1S 0.00167 -0.02994 -0.00604 0.00068 0.07758 12 6 C 1S 0.28491 -0.01701 -0.48755 0.03093 -0.01954 13 1PX -0.01613 0.36976 0.01263 -0.24236 0.00764 14 1PY 0.48759 -0.01454 -0.64803 0.01686 -0.01995 15 1PZ 0.03083 -0.24247 -0.01619 0.31148 -0.01001 16 7 H 1S -0.01954 0.00767 0.01994 -0.01000 -0.01510 17 8 C 1S -0.00276 0.00709 0.00747 -0.01580 0.03982 18 1PX 0.00239 0.00220 -0.02564 0.02080 -0.05911 19 1PY -0.01312 0.01878 0.01553 -0.00116 0.02673 20 1PZ -0.00890 0.01476 -0.00071 -0.01489 -0.01999 21 9 H 1S -0.01653 0.03883 0.01704 -0.03439 0.00759 22 10 H 1S 0.04892 -0.00315 -0.06704 0.00972 -0.01274 23 11 C 1S -0.00625 -0.03932 0.00582 0.02947 0.00346 24 1PX 0.01330 0.21620 -0.02342 -0.17256 -0.00329 25 1PY 0.00011 0.02914 -0.00579 -0.02448 -0.00006 26 1PZ -0.00548 -0.08629 0.01118 0.06741 0.00161 27 12 H 1S 0.00161 0.00247 0.00098 -0.00104 0.00308 28 13 H 1S 0.00204 0.00864 -0.00213 -0.00718 0.00247 29 14 C 1S -0.00181 -0.02102 0.00431 0.02367 0.00421 30 1PX 0.00221 -0.00770 -0.00047 0.01323 -0.02531 31 1PY -0.00068 -0.02388 0.00601 0.02095 0.00144 32 1PZ 0.00571 -0.00271 0.00784 0.00324 0.00860 33 15 H 1S 0.00802 -0.03160 0.00798 0.03351 0.00015 34 16 H 1S 0.00072 -0.02825 0.00432 0.02080 0.00670 6 7 8 9 10 6 3 C 1S 1.12398 7 1PX 0.03121 0.98516 8 1PY 0.03047 -0.00283 1.08812 9 1PZ 0.03544 0.02434 -0.04795 1.07116 10 4 H 1S 0.55287 0.07345 0.80666 -0.10567 0.86534 11 5 H 1S 0.55217 0.24645 -0.30666 0.70777 -0.00635 12 6 C 1S -0.00276 0.00243 0.01311 -0.00891 0.04892 13 1PX 0.00708 0.00222 -0.01873 0.01477 -0.00301 14 1PY -0.00749 0.02566 0.01552 0.00068 0.06705 15 1PZ -0.01581 0.02078 0.00112 -0.01488 0.00970 16 7 H 1S 0.03982 -0.05911 -0.02664 -0.02003 -0.01274 17 8 C 1S -0.03375 -0.04136 0.02949 0.01849 0.01343 18 1PX -0.04140 -0.22931 0.07245 0.12793 0.01323 19 1PY -0.02941 -0.07200 0.02695 0.04443 0.00994 20 1PZ 0.01852 0.12801 -0.04472 -0.11511 -0.00218 21 9 H 1S 0.00452 0.00084 -0.01641 0.00242 0.00060 22 10 H 1S 0.01343 0.01321 -0.00997 -0.00218 0.00219 23 11 C 1S -0.00427 0.00869 0.00407 -0.01254 0.00903 24 1PX 0.03245 0.00863 -0.00737 0.01819 0.00546 25 1PY 0.00089 -0.02250 0.01020 0.01454 0.01366 26 1PZ -0.01398 -0.00302 0.00281 -0.00980 -0.00214 27 12 H 1S 0.00881 0.03337 -0.01343 -0.01840 -0.00232 28 13 H 1S 0.00897 0.03440 -0.01421 -0.02080 -0.00197 29 14 C 1S 0.01373 0.10896 -0.04835 -0.06668 -0.00498 30 1PX -0.13452 -0.39962 0.14939 0.22188 0.00256 31 1PY 0.01954 0.08610 -0.01752 -0.05007 0.00106 32 1PZ 0.04803 0.17372 -0.05809 -0.09422 -0.00024 33 15 H 1S -0.00044 0.02490 -0.00042 -0.01252 0.00680 34 16 H 1S 0.00667 0.01391 -0.00273 -0.01081 0.00619 11 12 13 14 15 11 5 H 1S 0.85080 12 6 C 1S -0.01652 1.10056 13 1PX 0.03879 -0.05281 1.00959 14 1PY -0.01712 -0.02895 0.02692 0.99304 15 1PZ -0.03439 -0.03461 0.00527 0.02304 1.05068 16 7 H 1S 0.00759 0.56720 -0.42596 -0.37975 -0.56400 17 8 C 1S 0.00452 0.29854 0.36389 -0.23915 0.25176 18 1PX 0.00087 -0.33380 0.19685 0.30631 -0.62762 19 1PY 0.01640 0.25639 0.34381 -0.06709 0.12829 20 1PZ 0.00241 -0.27034 -0.51654 0.18121 0.07705 21 9 H 1S 0.04883 0.00167 -0.02992 0.00610 0.00067 22 10 H 1S 0.00059 -0.01343 -0.01603 0.00253 -0.00266 23 11 C 1S -0.00851 -0.00181 -0.02101 -0.00427 0.02368 24 1PX 0.05385 0.00221 -0.00768 0.00049 0.01320 25 1PY 0.00730 0.00068 0.02389 0.00596 -0.02097 26 1PZ -0.01925 0.00571 -0.00273 -0.00784 0.00325 27 12 H 1S 0.00253 0.00072 -0.02821 -0.00426 0.02077 28 13 H 1S 0.00584 0.00801 -0.03162 -0.00791 0.03353 29 14 C 1S 0.00531 -0.00624 -0.03932 -0.00575 0.02948 30 1PX -0.02224 0.01331 0.21611 0.02297 -0.17253 31 1PY -0.00133 -0.00013 -0.02948 -0.00576 0.02476 32 1PZ 0.01235 -0.00548 -0.08625 -0.01100 0.06739 33 15 H 1S 0.00610 0.00203 0.00865 0.00211 -0.00719 34 16 H 1S 0.00105 0.00161 0.00247 -0.00099 -0.00103 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01419 0.03116 0.98522 19 1PY -0.00703 -0.03052 0.00303 1.08813 20 1PZ 0.02011 0.03544 0.02443 0.04791 1.07115 21 9 H 1S 0.07759 0.55216 0.24728 0.30641 0.70759 22 10 H 1S -0.01991 0.55287 0.07202 -0.80681 -0.10551 23 11 C 1S 0.00420 0.01371 0.10897 0.04812 -0.06671 24 1PX -0.02529 -0.13450 -0.39988 -0.14867 0.22211 25 1PY -0.00140 -0.01931 -0.08545 -0.01712 0.04975 26 1PZ 0.00860 0.04803 0.17384 0.05781 -0.09434 27 12 H 1S 0.00670 0.00667 0.01389 0.00270 -0.01079 28 13 H 1S 0.00015 -0.00043 0.02492 0.00037 -0.01255 29 14 C 1S 0.00346 -0.00427 0.00868 -0.00409 -0.01256 30 1PX -0.00329 0.03245 0.00870 0.00739 0.01816 31 1PY 0.00007 -0.00094 0.02250 0.01014 -0.01457 32 1PZ 0.00160 -0.01398 -0.00305 -0.00282 -0.00979 33 15 H 1S 0.00247 0.00896 0.03438 0.01413 -0.02080 34 16 H 1S 0.00308 0.00882 0.03343 0.01338 -0.01843 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00532 -0.00498 1.11901 24 1PX -0.02226 0.00257 0.01107 1.02283 25 1PY 0.00137 -0.00106 -0.05838 -0.00966 1.02277 26 1PZ 0.01238 -0.00026 -0.00609 0.03903 0.00810 27 12 H 1S 0.00105 0.00619 0.55445 -0.14480 -0.39620 28 13 H 1S 0.00611 0.00681 0.55474 0.38346 -0.39912 29 14 C 1S -0.00851 0.00903 0.30557 -0.07352 0.49438 30 1PX 0.05382 0.00541 -0.07439 0.66172 0.05065 31 1PY -0.00738 -0.01367 -0.49427 -0.05289 -0.64642 32 1PZ -0.01923 -0.00214 0.03012 -0.22472 -0.02011 33 15 H 1S 0.00585 -0.00197 -0.00971 0.01900 -0.01502 34 16 H 1S 0.00253 -0.00233 -0.00745 0.01683 -0.01204 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S -0.69520 0.85614 28 13 H 1S 0.59506 -0.01059 0.86255 29 14 C 1S 0.03041 -0.00744 -0.00971 1.11901 30 1PX -0.22474 0.01684 0.01902 0.01117 1.02286 31 1PY 0.02006 0.01201 0.01500 0.05837 0.00965 32 1PZ 0.19351 0.00266 -0.01895 -0.00606 0.03899 33 15 H 1S -0.01897 0.07692 -0.02605 0.55473 0.38413 34 16 H 1S 0.00264 -0.02616 0.07691 0.55445 -0.14392 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00821 1.11573 33 15 H 1S 0.39808 0.59534 0.86255 34 16 H 1S 0.39684 -0.69501 -0.01060 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00953 3 1PY 0.00000 0.00000 0.99313 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12398 7 1PX 0.00000 0.98516 8 1PY 0.00000 0.00000 1.08812 9 1PZ 0.00000 0.00000 0.00000 1.07116 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85080 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00959 14 1PY 0.00000 0.00000 0.00000 0.99304 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98522 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 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 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00953 3 1PY 0.99313 4 1PZ 1.05071 5 2 H 1S 0.86249 6 3 C 1S 1.12398 7 1PX 0.98516 8 1PY 1.08812 9 1PZ 1.07116 10 4 H 1S 0.86534 11 5 H 1S 0.85080 12 6 C 1S 1.10056 13 1PX 1.00959 14 1PY 0.99304 15 1PZ 1.05068 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98522 19 1PY 1.08813 20 1PZ 1.07115 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02286 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153934 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268419 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865341 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850799 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153872 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268477 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850788 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865337 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280323 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862547 0.000000 0.000000 0.000000 14 C 0.000000 4.280343 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.153934 2 H 0.137506 3 C -0.268419 4 H 0.134659 5 H 0.149201 6 C -0.153872 7 H 0.137502 8 C -0.268477 9 H 0.149212 10 H 0.134663 11 C -0.280323 12 H 0.143859 13 H 0.137453 14 C -0.280343 15 H 0.137449 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016428 3 C 0.015441 6 C -0.016370 8 C 0.015398 11 C 0.000989 14 C 0.000971 APT charges: 1 1 C -0.194461 2 H 0.154276 3 C -0.219684 4 H 0.154936 5 H 0.122222 6 C -0.194277 7 H 0.154274 8 C -0.219819 9 H 0.122226 10 H 0.154941 11 C -0.303734 12 H 0.135699 13 H 0.150705 14 C -0.303805 15 H 0.150700 16 H 0.135726 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040185 3 C 0.057474 6 C -0.040003 8 C 0.057348 11 C -0.017329 14 C -0.017379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= -0.0003 Z= 0.1478 Tot= 0.5516 N-N= 1.440469039440D+02 E-N=-2.461437588815D+02 KE=-2.102705718556D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952667 -0.971431 3 O -0.926215 -0.941259 4 O -0.805967 -0.818326 5 O -0.751845 -0.777569 6 O -0.656494 -0.680201 7 O -0.619264 -0.613090 8 O -0.588264 -0.586495 9 O -0.530479 -0.499584 10 O -0.512341 -0.489802 11 O -0.501747 -0.505153 12 O -0.462278 -0.453811 13 O -0.461052 -0.480594 14 O -0.440231 -0.447718 15 O -0.429251 -0.457704 16 O -0.327547 -0.360856 17 O -0.325334 -0.354729 18 V 0.017313 -0.260073 19 V 0.030668 -0.254560 20 V 0.098258 -0.218326 21 V 0.184949 -0.168037 22 V 0.193653 -0.188130 23 V 0.209695 -0.151707 24 V 0.210101 -0.237060 25 V 0.216290 -0.211607 26 V 0.218224 -0.178901 27 V 0.224917 -0.243698 28 V 0.229011 -0.244547 29 V 0.234954 -0.245864 30 V 0.238251 -0.189010 31 V 0.239727 -0.207083 32 V 0.244457 -0.201743 33 V 0.244615 -0.228605 34 V 0.249275 -0.209643 Total kinetic energy from orbitals=-2.102705718556D+01 Exact polarizability: 62.760 0.005 67.158 6.716 -0.006 33.558 Approx polarizability: 52.476 0.008 60.152 7.645 -0.006 24.971 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 --- -948.6111 -3.0650 -1.1636 -0.1531 -0.0061 2.4961 Low frequencies --- 4.7437 145.0859 200.5111 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5143585 4.9024806 3.6314349 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 -- -948.6111 145.0859 200.5111 Red. masses -- 6.8311 2.0455 4.7253 Frc consts -- 3.6217 0.0254 0.1119 IR Inten -- 15.7422 0.5780 2.1968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 2 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 3 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.10 4 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 5 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 6 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 8 6 0.33 0.09 -0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 9 1 -0.25 -0.07 0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 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 -- 272.3365 355.0680 406.8680 Red. masses -- 2.6565 2.7485 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6345 1.2549 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 2 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 3 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 4 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 5 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.29 0.02 -0.13 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 8 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 10 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 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 -- 467.4925 592.4197 662.0051 Red. masses -- 3.6316 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5594 3.2320 5.9914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 2 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 3 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 4 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 5 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 8 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 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 -0.08 0.29 16 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9385 796.7820 863.1642 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7777 0.0022 9.0546 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 2 1 -0.28 0.03 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 3 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 4 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 5 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 6 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 12 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 13 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 14 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 15 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 16 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 13 14 15 A A A Frequencies -- 897.9955 924.2092 927.0480 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8851 26.7899 0.8787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 2 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 3 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 4 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 5 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 7 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 13 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 15 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 16 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 16 17 18 A A A Frequencies -- 954.6893 973.5400 1035.6104 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4555 2.0747 0.7621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 2 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 3 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 4 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 5 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 9 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.19 0.08 -0.27 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 -- 1047.8383 1092.2939 1092.6720 Red. masses -- 1.4827 1.2135 1.3313 Frc consts -- 0.9592 0.8530 0.9365 IR Inten -- 10.1517 111.3120 2.1836 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 -0.02 -0.01 2 1 0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 -0.07 -0.04 3 6 0.01 0.10 -0.04 -0.06 0.02 0.05 -0.06 0.03 0.04 4 1 0.39 0.05 0.28 0.24 -0.04 -0.15 0.33 -0.03 -0.10 5 1 -0.15 -0.31 -0.10 0.32 -0.05 -0.11 0.34 -0.14 -0.15 6 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.02 -0.01 -0.02 0.00 7 1 -0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 8 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 0.06 0.03 -0.03 9 1 0.15 -0.31 0.10 0.34 0.06 -0.12 -0.31 -0.13 0.14 10 1 -0.39 0.05 -0.28 0.27 0.04 -0.15 -0.31 -0.03 0.09 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 0.38 0.08 -0.11 -0.33 -0.01 0.06 13 1 0.13 0.02 -0.08 0.32 0.08 -0.16 -0.25 -0.09 0.13 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 0.29 -0.07 -0.15 0.28 -0.09 -0.14 16 1 -0.20 0.04 0.05 0.35 -0.08 -0.10 0.36 -0.01 -0.07 22 23 24 A A A Frequencies -- 1132.4254 1176.4553 1247.8514 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3242 3.2343 0.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 3 6 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 4 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 5 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 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 -- 1298.0804 1306.1324 1324.1637 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1906 0.3233 23.8747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 2 1 -0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 3 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 4 1 0.16 0.01 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 5 1 0.19 0.42 0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 6 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 0.16 -0.01 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 13 1 -0.03 0.00 0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 16 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2328 1388.7107 1443.9814 Red. masses -- 1.1035 2.1699 3.9009 Frc consts -- 1.1470 2.4655 4.7922 IR Inten -- 9.6778 15.5351 1.3781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 0.05 0.21 0.04 2 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 3 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 4 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 5 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 7 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 9 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 10 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 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 -- 1605.8870 1609.6684 2704.6870 Red. masses -- 8.9518 7.0476 1.0872 Frc consts -- 13.6015 10.7588 4.6859 IR Inten -- 1.6020 0.1674 0.7439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.35 -0.13 0.25 0.21 0.23 0.00 0.00 0.00 2 1 0.01 -0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 3 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 4 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 5 1 0.11 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 6 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 8 6 0.12 -0.15 0.13 0.20 -0.19 0.20 0.00 0.01 0.01 9 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 10 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 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 -- 2708.7105 2711.7492 2735.8130 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4365 10.0199 86.9604 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 3 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 5 1 0.18 -0.16 0.53 0.16 -0.16 0.49 -0.01 0.01 -0.03 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 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 0.03 -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 -- 2752.0777 2758.4319 2762.5910 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8962 90.7655 28.1577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 2 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 3 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 4 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 5 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 6 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.01 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 -0.02 -0.03 -0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 -0.03 0.28 0.03 -0.06 0.50 0.05 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 -- 2763.7498 2771.6705 2774.1334 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0741 24.7897 140.9339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 3 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 4 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 5 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 9 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 10 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 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 0.07 -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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25059 466.80323 734.94299 X 0.99964 0.00037 0.02686 Y -0.00037 1.00000 -0.00002 Z -0.02686 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39912 3.86617 2.45562 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.5 (Joules/Mol) 81.09356 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.75 288.49 391.83 510.86 585.39 (Kelvin) 672.62 852.36 952.48 1025.76 1146.39 1241.90 1292.01 1329.73 1333.81 1373.58 1400.71 1490.01 1507.60 1571.57 1572.11 1629.31 1692.65 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.56 2310.51 2315.95 3891.44 3897.23 3901.60 3936.22 3959.62 3968.76 3974.75 3976.41 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129046D-45 -45.889254 -105.663913 Total V=0 0.356999D+14 13.552667 31.206170 Vib (Bot) 0.328763D-58 -58.483116 -134.662352 Vib (Bot) 1 0.139953D+01 0.145982 0.336137 Vib (Bot) 2 0.994241D+00 -0.002508 -0.005776 Vib (Bot) 3 0.708794D+00 -0.149480 -0.344190 Vib (Bot) 4 0.517900D+00 -0.285754 -0.657973 Vib (Bot) 5 0.435856D+00 -0.360657 -0.830443 Vib (Bot) 6 0.361568D+00 -0.441811 -1.017307 Vib (Bot) 7 0.254014D+00 -0.595143 -1.370367 Vib (V=0) 0.909505D+01 0.958805 2.207730 Vib (V=0) 1 0.198616D+01 0.298015 0.686206 Vib (V=0) 2 0.161289D+01 0.207604 0.478025 Vib (V=0) 3 0.136740D+01 0.135897 0.312914 Vib (V=0) 4 0.121988D+01 0.086315 0.198749 Vib (V=0) 5 0.116330D+01 0.065693 0.151263 Vib (V=0) 6 0.111703D+01 0.048066 0.110677 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128065 11.807806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018530 -0.000043826 0.000019789 2 1 0.000001760 -0.000000900 0.000001437 3 6 0.000030413 0.000013825 -0.000015078 4 1 -0.000002300 0.000002213 -0.000000146 5 1 0.000000024 -0.000000525 0.000000201 6 6 -0.000009342 0.000034114 0.000009673 7 1 -0.000001885 0.000000569 -0.000001557 8 6 0.000013497 -0.000009782 -0.000004808 9 1 0.000012399 0.000000228 0.000009521 10 1 -0.000002555 -0.000001239 -0.000004706 11 6 -0.000004538 -0.000022974 -0.000003450 12 1 -0.000004346 0.000002587 -0.000000358 13 1 -0.000007732 0.000000303 -0.000002564 14 6 0.000002941 0.000026873 -0.000004397 15 1 -0.000003993 -0.000001391 -0.000004009 16 1 -0.000005813 -0.000000076 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043826 RMS 0.000012427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032407 RMS 0.000005368 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 --- -0.09127 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 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08287 0.09889 Eigenvalues --- 0.10821 0.10938 0.12412 0.21575 0.22378 Eigenvalues --- 0.24867 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39938 0.54360 Eigenvalues --- 0.55800 0.63931 Eigenvectors required to have negative eigenvalues: R6 R12 D5 D2 D17 1 0.56913 0.51738 0.21228 0.19266 -0.17149 A17 R3 R17 D20 R2 1 0.16756 0.15589 -0.15366 -0.15360 -0.13787 Angle between quadratic step and forces= 75.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022982 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60743 -0.00003 0.00000 -0.00005 -0.00005 2.60738 R3 2.66656 0.00002 0.00000 0.00005 0.00005 2.66661 R4 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 3.99615 0.00001 0.00000 0.00011 0.00011 3.99626 R7 4.40832 0.00000 0.00000 0.00006 0.00006 4.40839 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60738 -0.00002 0.00000 0.00000 0.00000 2.60738 R10 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R11 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R12 3.99645 0.00000 0.00000 -0.00019 -0.00019 3.99626 R13 4.40790 0.00001 0.00000 0.00049 0.00049 4.40839 R14 4.29917 0.00001 0.00000 0.00069 0.00069 4.29987 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R16 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R17 2.61116 -0.00002 0.00000 -0.00002 -0.00002 2.61114 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A2 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A3 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A4 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A5 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A6 1.74406 0.00000 0.00000 -0.00005 -0.00005 1.74401 A7 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A8 1.78135 0.00000 0.00000 0.00000 0.00000 1.78134 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A11 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A12 2.12527 0.00000 0.00000 -0.00007 -0.00007 2.12521 A13 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11113 A14 1.74396 0.00000 0.00000 0.00005 0.00005 1.74401 A15 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A16 1.78155 0.00000 0.00000 -0.00020 -0.00020 1.78134 A17 1.42014 0.00000 0.00000 -0.00019 -0.00019 1.41994 A18 1.57210 0.00000 0.00000 -0.00002 -0.00002 1.57209 A19 1.56378 0.00000 0.00000 0.00022 0.00022 1.56401 A20 1.91788 0.00000 0.00000 0.00001 0.00001 1.91790 A21 2.04306 0.00000 0.00000 -0.00010 -0.00010 2.04296 A22 1.72096 0.00000 0.00000 0.00017 0.00017 1.72113 A23 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 A24 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A25 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A26 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A27 1.56405 0.00000 0.00000 -0.00004 -0.00004 1.56401 A28 1.57195 0.00000 0.00000 0.00013 0.00013 1.57209 A29 1.72129 0.00000 0.00000 -0.00017 -0.00017 1.72113 A30 1.28225 0.00000 0.00000 0.00011 0.00011 1.28235 A31 2.04281 0.00000 0.00000 0.00016 0.00016 2.04296 A32 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A33 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A34 1.99332 0.00000 0.00000 -0.00007 -0.00007 1.99325 D1 0.01230 0.00000 0.00000 -0.00011 -0.00011 0.01219 D2 2.73956 0.00000 0.00000 -0.00003 -0.00003 2.73953 D3 -1.91863 0.00000 0.00000 -0.00008 -0.00008 -1.91871 D4 2.97174 0.00000 0.00000 -0.00014 -0.00014 2.97159 D5 -0.58419 0.00000 0.00000 -0.00006 -0.00006 -0.58425 D6 1.04080 0.00000 0.00000 -0.00012 -0.00012 1.04069 D7 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D8 2.96239 0.00000 0.00000 0.00023 0.00023 2.96261 D9 -2.96293 0.00000 0.00000 0.00032 0.00032 -2.96261 D10 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D11 -0.90844 0.00000 0.00000 -0.00038 -0.00038 -0.90882 D12 -3.05406 0.00000 0.00000 -0.00038 -0.00038 -3.05445 D13 1.23580 0.00000 0.00000 -0.00031 -0.00031 1.23549 D14 -3.08747 0.00000 0.00000 -0.00038 -0.00038 -3.08785 D15 1.05010 0.00000 0.00000 -0.00039 -0.00039 1.04971 D16 -0.94322 0.00000 0.00000 -0.00032 -0.00032 -0.94354 D17 0.58397 0.00000 0.00000 0.00028 0.00028 0.58425 D18 -2.97167 0.00000 0.00000 0.00007 0.00007 -2.97159 D19 -1.04054 0.00000 0.00000 -0.00015 -0.00015 -1.04069 D20 -2.73975 0.00000 0.00000 0.00022 0.00022 -2.73953 D21 -0.01220 0.00000 0.00000 0.00001 0.00001 -0.01219 D22 1.91893 0.00000 0.00000 -0.00022 -0.00022 1.91871 D23 -2.14200 0.00000 0.00000 -0.00014 -0.00014 -2.14214 D24 1.38487 0.00000 0.00000 0.00006 0.00006 1.38493 D25 -1.23516 0.00000 0.00000 -0.00033 -0.00033 -1.23549 D26 3.05471 0.00000 0.00000 -0.00027 -0.00027 3.05445 D27 0.90914 0.00000 0.00000 -0.00032 -0.00032 0.90882 D28 0.94395 0.00000 0.00000 -0.00041 -0.00041 0.94354 D29 -1.04936 0.00000 0.00000 -0.00035 -0.00035 -1.04971 D30 3.08826 0.00000 0.00000 -0.00040 -0.00040 3.08785 D31 -2.15268 0.00000 0.00000 -0.00035 -0.00035 -2.15304 D32 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D33 0.45643 0.00000 0.00000 0.00035 0.00035 0.45678 D34 1.78005 0.00000 0.00000 0.00038 0.00038 1.78043 D35 -1.78874 0.00000 0.00000 0.00027 0.00027 -1.78847 D36 -0.45718 0.00000 0.00000 0.00041 0.00041 -0.45678 D37 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D38 1.32330 0.00000 0.00000 0.00035 0.00035 1.32365 D39 -2.24549 0.00000 0.00000 0.00024 0.00024 -2.24525 D40 1.78804 0.00000 0.00000 0.00043 0.00043 1.78847 D41 2.24490 0.00000 0.00000 0.00034 0.00034 2.24525 D42 -2.71466 0.00000 0.00000 0.00037 0.00037 -2.71429 D43 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D44 -1.78059 0.00000 0.00000 0.00016 0.00016 -1.78043 D45 -1.32373 0.00000 0.00000 0.00008 0.00008 -1.32365 D46 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D47 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.453156D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1147 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3328 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1148 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3326 -DE/DX = 0.0 ! ! R14 R(9,13) 2.275 -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 = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1394 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3418 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.715 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9572 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.7636 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.9273 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3678 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.0637 -DE/DX = 0.0 ! ! A9 A(1,6,7) 118.3424 -DE/DX = 0.0 ! ! A10 A(1,6,8) 120.7138 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1403 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7692 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9602 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9214 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3653 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.075 -DE/DX = 0.0 ! ! A17 A(8,9,13) 81.3679 -DE/DX = 0.0 ! ! A18 A(8,11,12) 90.0749 -DE/DX = 0.0 ! ! A19 A(8,11,13) 89.5982 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8866 -DE/DX = 0.0 ! ! A21 A(9,11,12) 117.0589 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.604 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2082 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6494 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9038 -DE/DX = 0.0 ! ! A26 A(3,14,11) 109.8889 -DE/DX = 0.0 ! ! A27 A(3,14,15) 89.6132 -DE/DX = 0.0 ! ! A28 A(3,14,16) 90.0661 -DE/DX = 0.0 ! ! A29 A(5,14,11) 98.6229 -DE/DX = 0.0 ! ! A30 A(5,14,15) 73.4673 -DE/DX = 0.0 ! ! A31 A(5,14,16) 117.0441 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9001 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6492 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2087 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.7048 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.9654 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -109.9296 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 170.2681 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -33.4714 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 59.6337 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0165 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.7323 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.7635 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0146 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) -52.05 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -174.9849 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 70.8063 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) -176.8989 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 60.1662 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -54.0426 -DE/DX = 0.0 ! ! D17 D(1,6,8,9) 33.4588 -DE/DX = 0.0 ! ! D18 D(1,6,8,10) -170.264 -DE/DX = 0.0 ! ! D19 D(1,6,8,11) -59.6185 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -156.976 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -0.6988 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9467 -DE/DX = 0.0 ! ! D23 D(6,8,9,13) -122.7275 -DE/DX = 0.0 ! ! D24 D(10,8,9,13) 79.347 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -70.7696 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 175.0221 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.0901 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 54.0844 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -60.1239 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) 176.9441 -DE/DX = 0.0 ! ! D31 D(8,9,11,13) -123.3397 -DE/DX = 0.0 ! ! D32 D(8,11,14,3) -0.0249 -DE/DX = 0.0 ! ! D33 D(8,11,14,5) 26.1514 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 101.9893 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -102.4873 -DE/DX = 0.0 ! ! D36 D(9,11,14,3) -26.1947 -DE/DX = 0.0 ! ! D37 D(9,11,14,5) -0.0185 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 75.8194 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -128.6571 -DE/DX = 0.0 ! ! D40 D(12,11,14,3) 102.4472 -DE/DX = 0.0 ! ! D41 D(12,11,14,5) 128.6235 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5387 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0152 -DE/DX = 0.0 ! ! D44 D(13,11,14,3) -102.0202 -DE/DX = 0.0 ! ! D45 D(13,11,14,5) -75.8439 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0061 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C6H10|JJB215|28-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.223176156,-0.7683952929,-0.2957127074|H,1.775 5275338,-1.3154353684,-1.059280279|C,0.3158629739,-1.4270550992,0.5085 159299|H,0.1477636388,-2.490587035,0.4026812969|H,0.0283995823,-1.0404 100131,1.4812978577|C,1.2939452324,0.640908601,-0.2982080333|H,1.89840 20019,1.1271632174,-1.0634349678|C,0.4571210083,1.3899544703,0.5033000 013|H,0.13208633,1.0374856675,1.477226999|H,0.3963141113,2.4645836326, 0.3936640812|C,-1.4197123672,0.7622742833,-0.2423694847|H,-1.236932818 8,1.3040692385,-1.1625009994|H,-1.9114902436,1.3454404614,0.5260719827 |C,-1.48899118,-0.6177526842,-0.2393897842|H,-2.0364733466,-1.14536763 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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 Nov 28 13:58:37 2017.