Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\S P3815_Q1_TS_OPT_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.89513 -1.25067 0.50328 H -0.37064 -1.02281 1.42371 H -1.13032 -2.30017 0.3951 C -1.42996 -0.30476 -0.30311 H -2.12856 -0.57365 -1.09642 C -0.96012 1.05879 -0.28765 C 0.05136 1.44975 0.52879 H 0.49128 2.4368 0.45716 H -1.33563 1.71803 -1.07012 H 0.28111 0.94498 1.4627 C 1.2557 -1.07316 -0.25729 H 0.85953 -1.55136 -1.14301 H 1.49589 -1.75673 0.54494 C 1.63983 0.22587 -0.24671 H 2.25789 0.63401 0.54462 H 1.6094 0.83602 -1.14255 Add virtual bond connecting atoms C11 and C1 Dist= 4.32D+00. Add virtual bond connecting atoms H13 and H2 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and C7 Dist= 4.06D+00. Add virtual bond connecting atoms C14 and H10 Dist= 4.34D+00. Add virtual bond connecting atoms H15 and H10 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.081 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3532 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2882 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.1897 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0907 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4423 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3574 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.083 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.15 calculate D2E/DX2 analytically ! ! R13 R(10,14) 2.299 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.2016 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0817 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.081 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3547 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.233 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4013 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 79.1094 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 122.213 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 104.2742 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 96.8465 calculate D2E/DX2 analytically ! ! A7 A(1,2,13) 90.0698 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.947 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.7172 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 116.7119 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.4316 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 116.8663 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 120.9535 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 121.6951 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 122.7476 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 99.7668 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 113.2341 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 101.2351 calculate D2E/DX2 analytically ! ! A19 A(7,10,15) 84.0893 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 83.8926 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 85.0161 calculate D2E/DX2 analytically ! ! A22 A(1,11,14) 109.7744 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1729 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.2872 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.5186 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 84.0585 calculate D2E/DX2 analytically ! ! A27 A(7,14,11) 109.8271 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 86.7673 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 87.5328 calculate D2E/DX2 analytically ! ! A30 A(10,14,11) 97.9423 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 114.9428 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.9034 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.6798 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.0357 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) 78.6659 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -113.3873 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,13) -22.3248 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -166.62 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 22.734 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.2716 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -170.3745 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) 111.9355 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) -58.7105 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 165.5743 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) 50.5677 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) -72.2574 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) 54.1326 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) -60.874 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 176.301 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) -71.6384 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) 173.3549 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) 50.5299 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) 52.5481 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 0.7088 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,9) 170.8854 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -170.3136 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,9) -0.1369 calculate D2E/DX2 analytically ! ! D24 D(4,6,7,8) 172.1772 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,10) -26.3088 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,14) 62.3829 calculate D2E/DX2 analytically ! ! D27 D(9,6,7,8) 2.3997 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,10) 163.9136 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,14) -107.3947 calculate D2E/DX2 analytically ! ! D30 D(6,7,10,15) 121.191 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,15) -75.8823 calculate D2E/DX2 analytically ! ! D32 D(6,7,14,11) -53.6327 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,15) -176.4747 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,16) 69.2723 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,11) -178.9241 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,15) 58.234 calculate D2E/DX2 analytically ! ! D37 D(8,7,14,16) -56.0191 calculate D2E/DX2 analytically ! ! D38 D(7,10,14,15) 121.0786 calculate D2E/DX2 analytically ! ! D39 D(1,11,13,2) -22.1706 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,2) -103.1841 calculate D2E/DX2 analytically ! ! D41 D(14,11,13,2) 88.1425 calculate D2E/DX2 analytically ! ! D42 D(1,11,14,7) 1.5154 calculate D2E/DX2 analytically ! ! D43 D(1,11,14,10) 27.7064 calculate D2E/DX2 analytically ! ! D44 D(1,11,14,15) 100.3653 calculate D2E/DX2 analytically ! ! D45 D(1,11,14,16) -98.199 calculate D2E/DX2 analytically ! ! D46 D(12,11,14,7) 96.8762 calculate D2E/DX2 analytically ! ! D47 D(12,11,14,10) 123.0673 calculate D2E/DX2 analytically ! ! D48 D(12,11,14,15) -164.2738 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,16) -2.8382 calculate D2E/DX2 analytically ! ! D50 D(13,11,14,7) -95.3604 calculate D2E/DX2 analytically ! ! D51 D(13,11,14,10) -69.1693 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,15) 3.4895 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,16) 164.9252 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895129 -1.250674 0.503276 2 1 0 -0.370641 -1.022813 1.423714 3 1 0 -1.130315 -2.300174 0.395103 4 6 0 -1.429964 -0.304755 -0.303107 5 1 0 -2.128561 -0.573650 -1.096418 6 6 0 -0.960120 1.058788 -0.287653 7 6 0 0.051356 1.449745 0.528791 8 1 0 0.491280 2.436803 0.457157 9 1 0 -1.335625 1.718026 -1.070118 10 1 0 0.281113 0.944980 1.462700 11 6 0 1.255703 -1.073162 -0.257294 12 1 0 0.859528 -1.551359 -1.143007 13 1 0 1.495892 -1.756729 0.544944 14 6 0 1.639828 0.225873 -0.246705 15 1 0 2.257890 0.634013 0.544623 16 1 0 1.609397 0.836015 -1.142545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083612 0.000000 3 H 1.080955 1.807428 0.000000 4 C 1.353168 2.149345 2.135178 0.000000 5 H 2.130431 3.105333 2.490385 1.090727 0.000000 6 C 2.442009 2.758501 3.431872 1.442304 2.164303 7 C 2.861599 2.663177 3.933969 2.442260 3.389317 8 H 3.939764 3.694061 5.007232 3.432975 4.282521 9 H 3.388626 3.829176 4.281934 2.165375 2.425122 10 H 2.669258 2.073285 3.696338 2.758205 3.829080 11 C 2.288243 2.339512 2.761207 2.793807 3.522341 12 H 2.424764 2.894950 2.624115 2.738837 3.144322 13 H 2.444342 2.189707 2.686028 3.374619 4.150952 14 C 3.027981 2.896809 3.803488 3.115826 3.944871 15 H 3.673593 3.229094 4.484612 3.898743 4.836571 16 H 3.651801 3.736506 4.439151 3.353167 3.995199 6 7 8 9 10 6 C 0.000000 7 C 1.357392 0.000000 8 H 2.135469 1.083027 0.000000 9 H 1.089885 2.133589 2.487326 0.000000 10 H 2.148801 1.086168 1.811304 3.102678 0.000000 11 C 3.075062 2.904039 3.662600 3.894405 2.825084 12 H 3.294786 3.529118 4.312953 3.938640 3.654584 13 H 3.827839 3.516877 4.313080 4.764434 3.101160 14 C 2.730413 2.150000 2.588976 3.428972 2.298975 15 H 3.350926 2.352544 2.525592 4.086052 2.201639 16 H 2.717147 2.365908 2.524233 3.075117 2.926348 11 12 13 14 15 11 C 0.000000 12 H 1.081718 0.000000 13 H 1.080990 1.815576 0.000000 14 C 1.354679 2.137938 2.139658 0.000000 15 H 2.135860 3.095054 2.509241 1.083872 0.000000 16 H 2.133946 2.502371 3.095614 1.084310 1.818759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895130 -1.250674 0.503276 2 1 0 -0.370641 -1.022813 1.423714 3 1 0 -1.130316 -2.300174 0.395103 4 6 0 -1.429964 -0.304754 -0.303107 5 1 0 -2.128561 -0.573649 -1.096418 6 6 0 -0.960120 1.058788 -0.287653 7 6 0 0.051357 1.449745 0.528791 8 1 0 0.491281 2.436803 0.457157 9 1 0 -1.335624 1.718026 -1.070118 10 1 0 0.281113 0.944980 1.462700 11 6 0 1.255703 -1.073163 -0.257294 12 1 0 0.859527 -1.551359 -1.143007 13 1 0 1.495891 -1.756730 0.544944 14 6 0 1.639828 0.225872 -0.246705 15 1 0 2.257890 0.634012 0.544623 16 1 0 1.609397 0.836014 -1.142545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3541817 3.7253278 2.3890699 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.691549651463 -2.363430775459 0.951053768173 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.700410806469 -1.932836268911 2.690429510474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.135987541765 -4.346698181609 0.746636423201 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.702240642741 -0.575902534256 -0.572789260042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -4.022397844722 -1.084039936857 -2.071929788247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.814363170128 2.000819965911 -0.543585432384 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 C7 Shell 7 SP 6 bf 16 - 19 0.097049742976 2.739620893168 0.999270130454 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.928386337055 4.604889871863 0.863901488651 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.523964304259 3.246599514231 -2.022229990952 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 0.531227184555 1.785753115319 2.764102373491 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 2.372933914932 -2.027983267721 -0.486215236716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 1.624271317941 -2.931644348391 -2.159970239052 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.826824850047 -3.319737865136 1.029794876678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 3.098825906445 0.426836841141 -0.466204926695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 4.266794115150 1.198109217437 1.029188274590 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.041320092340 1.579838145350 -2.159097185579 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 143.5075155580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107672202447 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0051 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=1.64D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.55D-03 Max=2.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.39D-04 Max=4.87D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.52D-05 Max=7.17D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.32D-05 Max=1.06D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.55D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.85D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=7.08D-08 Max=5.65D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.30D-08 Max=1.10D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=8.58D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05833 -0.95913 -0.93322 -0.80534 -0.75252 Alpha occ. eigenvalues -- -0.66098 -0.62050 -0.58868 -0.53723 -0.51649 Alpha occ. eigenvalues -- -0.50698 -0.46073 -0.45466 -0.43920 -0.42908 Alpha occ. eigenvalues -- -0.34236 -0.32846 Alpha virt. eigenvalues -- 0.01510 0.03979 0.09208 0.17604 0.19502 Alpha virt. eigenvalues -- 0.20973 0.21539 0.21697 0.21989 0.22151 Alpha virt. eigenvalues -- 0.22882 0.23601 0.23718 0.23872 0.24619 Alpha virt. eigenvalues -- 0.24665 0.24906 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05833 -0.95913 -0.93322 -0.80534 -0.75252 1 1 C 1S 0.34031 -0.18325 -0.45363 0.36713 0.01163 2 1PX -0.00657 0.08774 0.04264 0.03588 -0.13445 3 1PY 0.10914 -0.07682 -0.01169 -0.10434 0.06881 4 1PZ -0.05986 0.05332 0.06201 0.11684 -0.07326 5 2 H 1S 0.15886 -0.03820 -0.17048 0.23382 -0.06805 6 3 H 1S 0.11543 -0.05988 -0.21448 0.21729 -0.01769 7 4 C 1S 0.41405 -0.33570 -0.26505 -0.27055 0.18268 8 1PX 0.09947 -0.01222 -0.01020 0.07063 -0.06171 9 1PY 0.02895 -0.02226 0.22876 -0.24941 -0.08742 10 1PZ 0.06366 -0.02828 -0.06727 0.18244 -0.01084 11 5 H 1S 0.13731 -0.13732 -0.12089 -0.18938 0.12373 12 6 C 1S 0.42254 -0.24726 0.33195 -0.28883 -0.16008 13 1PX 0.06761 0.05032 0.13951 0.20291 -0.02878 14 1PY -0.08137 0.07430 0.16207 0.13796 -0.11106 15 1PZ 0.06435 -0.00593 0.07314 0.18420 -0.02354 16 7 C 1S 0.36367 -0.03369 0.47570 0.35454 -0.04595 17 1PX -0.06856 0.11245 -0.07100 0.09899 0.15623 18 1PY -0.08051 0.00609 0.02511 0.05765 -0.02050 19 1PZ -0.06397 0.03029 -0.06967 0.12693 0.04888 20 8 H 1S 0.12710 0.01046 0.22137 0.21298 0.00977 21 9 H 1S 0.14080 -0.09820 0.15005 -0.19915 -0.09674 22 10 H 1S 0.16799 0.01631 0.16760 0.23306 0.03109 23 11 C 1S 0.26962 0.49075 -0.18509 -0.13671 -0.40796 24 1PX -0.01992 0.07988 0.03016 -0.05913 0.06917 25 1PY 0.07869 0.14519 0.03835 -0.04730 0.28281 26 1PZ 0.01200 -0.00131 -0.00588 0.05318 -0.00387 27 12 H 1S 0.11574 0.17937 -0.10561 -0.06258 -0.27588 28 13 H 1S 0.11074 0.19239 -0.10411 -0.02317 -0.29448 29 14 C 1S 0.28213 0.52207 0.01442 -0.09395 0.41012 30 1PX -0.06110 -0.00946 -0.00788 -0.01795 0.11241 31 1PY -0.04594 -0.14285 0.10866 0.10144 0.26617 32 1PZ 0.01263 -0.00198 0.01237 0.05935 -0.00068 33 15 H 1S 0.11732 0.21545 0.03587 0.00595 0.29229 34 16 H 1S 0.12230 0.20251 0.04047 -0.03778 0.27614 6 7 8 9 10 O O O O O Eigenvalues -- -0.66098 -0.62050 -0.58868 -0.53723 -0.51649 1 1 C 1S 0.24458 0.05381 -0.00068 -0.00378 0.01457 2 1PX 0.11021 -0.14064 0.04652 0.23091 -0.03086 3 1PY -0.17960 -0.31476 -0.12794 -0.12067 -0.22567 4 1PZ 0.24147 -0.16258 0.14817 0.29171 0.11800 5 2 H 1S 0.23701 -0.15684 0.10442 0.23829 0.04218 6 3 H 1S 0.20116 0.25498 0.06767 0.03230 0.16009 7 4 C 1S -0.27821 0.00267 0.01447 -0.01131 -0.03215 8 1PX 0.11491 -0.22090 -0.16066 -0.05602 -0.17308 9 1PY 0.11696 -0.24779 0.10432 0.31795 0.05557 10 1PZ 0.11459 -0.23737 -0.13700 -0.18350 -0.13315 11 5 H 1S -0.24905 0.24665 0.12805 0.06409 0.12655 12 6 C 1S 0.27954 -0.01186 0.03290 -0.02130 0.00438 13 1PX -0.01248 -0.01879 -0.19780 -0.24359 -0.07862 14 1PY 0.17958 0.32837 0.03314 -0.21340 0.02356 15 1PZ -0.12631 -0.22236 -0.14787 -0.19273 0.01360 16 7 C 1S -0.24087 0.06880 -0.01551 -0.00381 0.05060 17 1PX -0.18187 0.09116 0.10610 0.26227 -0.04093 18 1PY -0.05182 0.34968 0.06436 -0.02592 -0.09840 19 1PZ -0.26263 -0.14140 0.14609 0.28514 0.18928 20 8 H 1S -0.18446 0.27159 0.05579 0.05194 -0.06697 21 9 H 1S 0.26109 0.23222 0.14870 0.06007 0.02856 22 10 H 1S -0.25005 -0.14678 0.09558 0.22461 0.16566 23 11 C 1S -0.13968 0.03142 -0.00516 -0.02431 0.00587 24 1PX 0.01030 -0.01679 0.16542 -0.18168 0.07454 25 1PY 0.10375 -0.07947 -0.09664 -0.16653 0.52795 26 1PZ 0.02074 -0.13301 0.43600 -0.21367 -0.05650 27 12 H 1S -0.11002 0.11993 -0.24517 0.20467 -0.15539 28 13 H 1S -0.08589 -0.01761 0.27951 -0.05944 -0.25651 29 14 C 1S 0.14693 0.00010 -0.00334 -0.02427 0.01434 30 1PX 0.05127 0.01907 0.19507 -0.05558 -0.23497 31 1PY 0.08265 0.06033 -0.01557 0.24016 -0.47850 32 1PZ -0.06185 -0.13070 0.43892 -0.20260 -0.03251 33 15 H 1S 0.06812 -0.03716 0.28413 -0.05634 -0.23796 34 16 H 1S 0.13271 0.10038 -0.24638 0.19762 -0.17263 11 12 13 14 15 O O O O O Eigenvalues -- -0.50698 -0.46073 -0.45466 -0.43920 -0.42908 1 1 C 1S 0.05900 0.04137 0.00365 -0.00600 -0.00138 2 1PX 0.06832 -0.17415 0.25108 0.12952 0.13366 3 1PY 0.44063 -0.00504 -0.10415 0.28976 0.04814 4 1PZ 0.13094 -0.28326 -0.26909 0.05796 0.19965 5 2 H 1S 0.18468 -0.22704 -0.09100 0.16550 0.17208 6 3 H 1S -0.30731 0.08047 0.06048 -0.26590 -0.07920 7 4 C 1S 0.04789 -0.07136 -0.02859 -0.05166 0.01916 8 1PX 0.09658 0.19306 0.37473 -0.13230 -0.10764 9 1PY -0.03322 -0.06157 -0.00300 -0.39626 0.02015 10 1PZ 0.20560 0.24804 -0.24138 -0.15407 -0.13257 11 5 H 1S -0.12198 -0.27601 -0.07096 0.21836 0.15232 12 6 C 1S -0.05631 0.07957 -0.01540 -0.04888 -0.02202 13 1PX -0.18395 -0.25135 0.24240 0.13134 0.11699 14 1PY 0.08620 0.11954 -0.20235 0.39923 -0.00317 15 1PZ -0.22211 -0.17353 -0.31894 -0.17215 0.12058 16 7 C 1S -0.03671 -0.04262 -0.00394 -0.00733 0.00097 17 1PX 0.21779 0.05896 0.31938 -0.05242 -0.08690 18 1PY 0.42748 -0.09279 -0.09342 -0.33255 0.08780 19 1PZ -0.01283 0.33541 -0.21085 0.06738 -0.19642 20 8 H 1S 0.33383 -0.09013 0.04470 -0.27844 0.04733 21 9 H 1S 0.17179 0.27622 0.00744 0.24068 -0.12667 22 10 H 1S -0.11941 0.23622 -0.04881 0.18513 -0.15947 23 11 C 1S 0.01732 0.00772 -0.02008 -0.01060 -0.00454 24 1PX 0.02896 -0.05521 -0.27521 -0.14476 -0.15903 25 1PY 0.19064 -0.00417 0.13715 -0.02036 0.05607 26 1PZ 0.01700 -0.26957 0.14476 0.04677 -0.39517 27 12 H 1S -0.08048 0.19818 -0.05271 0.01220 0.29004 28 13 H 1S -0.06625 -0.17371 -0.04177 0.01172 -0.30161 29 14 C 1S -0.00943 -0.00246 -0.02105 -0.00158 0.00406 30 1PX -0.07382 0.13177 -0.30389 -0.12655 0.16279 31 1PY -0.17938 -0.02941 0.02941 0.10378 -0.04980 32 1PZ -0.04354 0.20785 0.21947 0.01211 0.39713 33 15 H 1S -0.10594 0.18074 -0.00676 -0.01714 0.30244 34 16 H 1S -0.04466 -0.16106 -0.11659 0.04067 -0.29456 16 17 18 19 20 O O V V V Eigenvalues -- -0.34236 -0.32846 0.01510 0.03979 0.09208 1 1 C 1S 0.05702 0.00105 0.04796 -0.00462 0.02653 2 1PX 0.41125 -0.30306 0.46311 0.19040 0.32680 3 1PY 0.00800 0.03410 -0.03622 -0.02852 -0.03160 4 1PZ -0.19190 0.22540 -0.28873 -0.13455 -0.18401 5 2 H 1S 0.07507 0.03776 -0.00036 -0.05131 -0.01269 6 3 H 1S -0.03916 0.00927 -0.00474 0.00490 0.01672 7 4 C 1S -0.00348 -0.00220 0.00369 0.01560 0.04786 8 1PX 0.38641 -0.04068 -0.23661 -0.34209 -0.31085 9 1PY -0.10628 -0.00716 0.03247 0.10334 0.10699 10 1PZ -0.36034 0.06359 0.19790 0.28495 0.28837 11 5 H 1S 0.03923 -0.02247 0.02406 -0.00152 -0.00662 12 6 C 1S -0.00529 -0.00463 0.00765 -0.01461 -0.05111 13 1PX 0.06953 0.36215 -0.30329 0.22874 0.31903 14 1PY -0.00290 -0.15533 0.14998 -0.06838 -0.10896 15 1PZ -0.02376 -0.36056 0.27700 -0.18430 -0.30244 16 7 C 1S 0.01314 0.07261 0.05517 0.02432 -0.04132 17 1PX -0.18806 0.34516 0.40707 0.01664 -0.32018 18 1PY 0.09895 -0.25821 -0.25210 -0.02308 0.19454 19 1PZ 0.17874 -0.21080 -0.29786 -0.00825 0.20554 20 8 H 1S 0.00833 -0.03161 -0.00944 0.00431 -0.01828 21 9 H 1S -0.01355 0.03876 0.02191 0.01315 0.00221 22 10 H 1S 0.06387 0.06716 -0.02794 0.05610 0.01249 23 11 C 1S -0.06453 -0.00405 -0.03176 0.02921 -0.03208 24 1PX 0.33210 0.44218 0.26110 -0.48527 0.31766 25 1PY -0.01348 -0.10880 -0.04435 0.10906 -0.06404 26 1PZ -0.09706 -0.19466 -0.10631 0.19371 -0.13074 27 12 H 1S -0.06399 0.02635 -0.02263 -0.02689 0.00015 28 13 H 1S -0.02815 0.01007 -0.02568 -0.03422 -0.00105 29 14 C 1S -0.02673 -0.07543 -0.01507 -0.05843 0.04834 30 1PX 0.44576 0.19800 -0.00696 0.50316 -0.32438 31 1PY -0.18190 -0.13777 -0.01350 -0.21087 0.13810 32 1PZ -0.20609 -0.06914 -0.00364 -0.21689 0.14581 33 15 H 1S 0.00661 -0.03795 -0.04945 0.02925 0.00668 34 16 H 1S 0.02329 -0.06654 -0.03956 0.02056 0.00461 21 22 23 24 25 V V V V V Eigenvalues -- 0.17604 0.19502 0.20973 0.21539 0.21697 1 1 C 1S 0.01162 -0.09534 -0.02764 -0.05030 0.11284 2 1PX -0.01750 0.17451 -0.00844 -0.02014 0.03559 3 1PY 0.19723 -0.09624 -0.04888 -0.04061 0.41290 4 1PZ 0.01110 0.29184 -0.01677 -0.04012 0.02485 5 2 H 1S -0.08854 -0.24554 0.04267 0.08844 -0.21826 6 3 H 1S 0.23698 0.06337 -0.02933 -0.01194 0.31355 7 4 C 1S 0.21632 0.00660 0.03041 0.04733 -0.19691 8 1PX 0.17688 0.23512 0.00100 -0.02786 -0.03706 9 1PY 0.55315 -0.11901 -0.02294 -0.01727 0.17762 10 1PZ -0.01365 0.29453 0.00929 -0.01211 -0.10006 11 5 H 1S 0.08345 0.35614 -0.01868 -0.06845 0.09113 12 6 C 1S -0.20974 0.02873 0.03867 -0.00379 -0.28830 13 1PX 0.21243 0.26807 0.02194 0.03642 -0.16120 14 1PY 0.54393 -0.06915 0.01953 -0.01439 -0.08635 15 1PZ 0.03416 0.29780 0.01648 0.02651 -0.12429 16 7 C 1S -0.01286 -0.10379 -0.03121 0.04806 0.15524 17 1PX 0.14675 0.20104 0.03391 0.03759 -0.27403 18 1PY 0.15420 -0.04321 0.04504 0.02871 -0.38261 19 1PZ 0.00316 0.31682 -0.00470 0.04935 -0.01025 20 8 H 1S -0.24539 0.07540 -0.03140 -0.06861 0.32178 21 9 H 1S -0.07909 0.35200 -0.01927 0.04672 0.12631 22 10 H 1S 0.08399 -0.26233 0.03613 -0.06488 -0.23192 23 11 C 1S 0.00598 0.00927 -0.02295 0.11949 0.02740 24 1PX 0.00285 -0.00541 -0.14254 0.11668 -0.00391 25 1PY 0.00504 -0.00664 0.06324 0.58034 0.03790 26 1PZ 0.00219 -0.00184 -0.38378 0.01259 -0.04849 27 12 H 1S 0.00008 -0.01466 -0.35754 0.21045 -0.05107 28 13 H 1S 0.00101 -0.00059 0.39632 0.22148 0.05370 29 14 C 1S -0.00369 0.00740 -0.02601 -0.09304 0.01027 30 1PX 0.00240 -0.00450 -0.17437 0.23623 0.01835 31 1PY 0.00655 0.00592 0.02861 0.56380 0.06731 32 1PZ 0.00054 -0.00418 -0.41295 -0.00890 -0.05810 33 15 H 1S -0.00647 0.00187 0.42711 -0.24816 0.01601 34 16 H 1S 0.00039 -0.01182 -0.37493 -0.23490 -0.09644 26 27 28 29 30 V V V V V Eigenvalues -- 0.21989 0.22151 0.22882 0.23601 0.23718 1 1 C 1S 0.20294 0.13865 0.38542 -0.22295 -0.09369 2 1PX -0.20890 0.06148 0.03392 0.05826 -0.00027 3 1PY 0.19988 0.16015 -0.06899 0.37302 0.05839 4 1PZ -0.34884 0.09176 0.12510 -0.01221 -0.03390 5 2 H 1S 0.20402 -0.26865 -0.32909 0.06359 0.06783 6 3 H 1S -0.05966 0.06493 -0.30325 0.46883 0.09394 7 4 C 1S 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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 C 1S 1.12349 17 1PX 0.00000 0.99482 18 1PY 0.00000 0.00000 1.09037 19 1PZ 0.00000 0.00000 0.00000 1.06487 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86241 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 0.86231 22 10 H 1S 0.00000 0.84738 23 11 C 1S 0.00000 0.00000 1.11826 24 1PX 0.00000 0.00000 0.00000 1.02794 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02919 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 1.11932 27 12 H 1S 0.00000 0.85395 28 13 H 1S 0.00000 0.00000 0.86165 29 14 C 1S 0.00000 0.00000 0.00000 1.11747 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02355 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 1.02408 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.86135 34 16 H 1S 0.00000 0.00000 0.00000 0.85491 Gross orbital populations: 1 1 1 C 1S 1.12305 2 1PX 1.02188 3 1PY 1.07859 4 1PZ 1.07128 5 2 H 1S 0.84660 6 3 H 1S 0.86069 7 4 C 1S 1.10198 8 1PX 1.01387 9 1PY 0.97467 10 1PZ 1.03937 11 5 H 1S 0.86379 12 6 C 1S 1.10284 13 1PX 0.99282 14 1PY 1.00647 15 1PZ 1.04902 16 7 C 1S 1.12349 17 1PX 0.99482 18 1PY 1.09037 19 1PZ 1.06487 20 8 H 1S 0.86241 21 9 H 1S 0.86231 22 10 H 1S 0.84738 23 11 C 1S 1.11826 24 1PX 1.02794 25 1PY 1.02919 26 1PZ 1.11932 27 12 H 1S 0.85395 28 13 H 1S 0.86165 29 14 C 1S 1.11747 30 1PX 1.02355 31 1PY 1.02408 32 1PZ 1.11575 33 15 H 1S 0.86135 34 16 H 1S 0.85491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.294805 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846599 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860685 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129892 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863792 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151147 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.273553 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862314 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847379 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.294705 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853952 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861654 0.000000 0.000000 0.000000 14 C 0.000000 4.280845 0.000000 0.000000 15 H 0.000000 0.000000 0.861352 0.000000 16 H 0.000000 0.000000 0.000000 0.854911 Mulliken charges: 1 1 C -0.294805 2 H 0.153401 3 H 0.139315 4 C -0.129892 5 H 0.136208 6 C -0.151147 7 C -0.273553 8 H 0.137587 9 H 0.137686 10 H 0.152621 11 C -0.294705 12 H 0.146048 13 H 0.138346 14 C -0.280845 15 H 0.138648 16 H 0.145089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002089 4 C 0.006316 6 C -0.013461 7 C 0.016655 11 C -0.010312 14 C 0.002891 APT charges: 1 1 C -0.294805 2 H 0.153401 3 H 0.139315 4 C -0.129892 5 H 0.136208 6 C -0.151147 7 C -0.273553 8 H 0.137587 9 H 0.137686 10 H 0.152621 11 C -0.294705 12 H 0.146048 13 H 0.138346 14 C -0.280845 15 H 0.138648 16 H 0.145089 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002089 4 C 0.006316 6 C -0.013461 7 C 0.016655 11 C -0.010312 14 C 0.002891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3132 Y= -0.0029 Z= 0.1280 Tot= 0.3384 N-N= 1.435075155580D+02 E-N=-2.449901412947D+02 KE=-2.102177603979D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058334 -1.073059 2 O -0.959133 -0.975383 3 O -0.933221 -0.943192 4 O -0.805335 -0.816509 5 O -0.752521 -0.778591 6 O -0.660975 -0.681770 7 O -0.620500 -0.611866 8 O -0.588681 -0.586019 9 O -0.537233 -0.502449 10 O -0.516489 -0.494391 11 O -0.506975 -0.501459 12 O -0.460726 -0.479162 13 O -0.454658 -0.447035 14 O -0.439200 -0.447092 15 O -0.429083 -0.459709 16 O -0.342359 -0.361042 17 O -0.328461 -0.352158 18 V 0.015097 -0.263853 19 V 0.039787 -0.251020 20 V 0.092081 -0.219693 21 V 0.176038 -0.176346 22 V 0.195023 -0.202002 23 V 0.209731 -0.237600 24 V 0.215388 -0.162386 25 V 0.216974 -0.196246 26 V 0.219892 -0.164308 27 V 0.221513 -0.241856 28 V 0.228818 -0.243854 29 V 0.236011 -0.197129 30 V 0.237176 -0.234062 31 V 0.238715 -0.202898 32 V 0.246187 -0.209214 33 V 0.246654 -0.217796 34 V 0.249061 -0.209661 Total kinetic energy from orbitals=-2.102177603979D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.995 4.460 55.372 12.103 -4.192 26.090 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 -0.016344854 -0.001378883 0.005798918 2 1 -0.000009076 0.000007564 0.000000073 3 1 -0.000023710 0.000005751 -0.000002974 4 6 -0.000023251 -0.000002078 -0.000051794 5 1 -0.000007338 -0.000015527 0.000023091 6 6 -0.000001901 -0.000009623 0.000010637 7 6 -0.018294150 0.014241830 0.009020132 8 1 -0.000023018 -0.000001131 0.000006482 9 1 0.000000981 -0.000016033 -0.000000542 10 1 -0.000051702 -0.000011145 -0.000034834 11 6 0.016390402 0.001395658 -0.005806139 12 1 -0.000023956 0.000039246 0.000022560 13 1 0.000023041 0.000000731 -0.000001718 14 6 0.018387227 -0.014289823 -0.009023154 15 1 0.000010550 0.000033328 0.000049133 16 1 -0.000009245 0.000000135 -0.000009871 ------------------------------------------------------------------- Cartesian Forces: Max 0.018387227 RMS 0.006207487 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017469454 RMS 0.002515132 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 --- -0.01215 0.00161 0.00576 0.00633 0.00978 Eigenvalues --- 0.01044 0.01211 0.01488 0.01592 0.01793 Eigenvalues --- 0.01960 0.02178 0.02419 0.02469 0.02683 Eigenvalues --- 0.02929 0.03524 0.03861 0.04204 0.04361 Eigenvalues --- 0.04660 0.05322 0.06051 0.06527 0.08078 Eigenvalues --- 0.10736 0.10965 0.12090 0.22254 0.22658 Eigenvalues --- 0.24754 0.24917 0.26417 0.26996 0.27077 Eigenvalues --- 0.27302 0.27469 0.27709 0.39917 0.60342 Eigenvalues --- 0.62144 0.70133 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D53 D48 1 -0.51370 -0.47227 -0.23542 -0.19364 0.19219 D5 D28 A19 D30 R13 1 0.18992 -0.18514 -0.15831 0.15619 -0.14534 RFO step: Lambda0=1.581278847D-02 Lambda=-4.77388499D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.02645478 RMS(Int)= 0.00133163 Iteration 2 RMS(Cart)= 0.00097560 RMS(Int)= 0.00081999 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00081999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04773 0.00057 0.00000 0.00080 0.00137 2.04910 R2 2.04271 0.00000 0.00000 0.00050 0.00050 2.04321 R3 2.55712 0.00097 0.00000 0.01935 0.01946 2.57658 R4 4.32415 0.01352 0.00000 -0.16948 -0.16977 4.15438 R5 4.13795 0.00397 0.00000 0.06416 0.06434 4.20229 R6 2.06117 -0.00001 0.00000 -0.00089 -0.00089 2.06029 R7 2.72556 0.00129 0.00000 -0.02729 -0.02697 2.69859 R8 2.56510 0.00039 0.00000 0.02082 0.02102 2.58612 R9 2.05958 -0.00001 0.00000 -0.00119 -0.00119 2.05840 R10 2.04662 -0.00001 0.00000 0.00181 0.00181 2.04844 R11 2.05256 -0.00047 0.00000 -0.00025 0.00014 2.05270 R12 4.06291 0.01747 0.00000 -0.12203 -0.12226 3.94065 R13 4.34443 0.00454 0.00000 -0.00525 -0.00545 4.33898 R14 4.16049 0.00249 0.00000 0.06602 0.06597 4.22646 R15 2.04415 -0.00003 0.00000 0.00051 0.00051 2.04466 R16 2.04278 -0.00044 0.00000 -0.00006 -0.00029 2.04248 R17 2.55997 -0.00135 0.00000 0.02321 0.02290 2.58287 R18 2.04822 -0.00105 0.00000 0.00040 0.00046 2.04868 R19 2.04905 0.00001 0.00000 0.00155 0.00155 2.05060 A1 1.97629 -0.00008 0.00000 0.00302 0.00345 1.97974 A2 2.15376 0.00013 0.00000 -0.01094 -0.01501 2.13875 A3 1.38072 -0.00259 0.00000 0.07567 0.07640 1.45712 A4 2.13302 0.00001 0.00000 -0.00890 -0.00893 2.12409 A5 1.81993 -0.00043 0.00000 -0.03412 -0.03451 1.78542 A6 1.69029 0.00241 0.00000 0.03585 0.03648 1.72677 A7 1.57201 0.00286 0.00000 -0.07951 -0.07862 1.49340 A8 2.11092 -0.00024 0.00000 -0.00603 -0.00586 2.10506 A9 2.12437 0.00055 0.00000 -0.01203 -0.01277 2.11160 A10 2.03701 -0.00022 0.00000 0.01444 0.01472 2.05172 A11 2.11938 -0.00007 0.00000 -0.01289 -0.01352 2.10586 A12 2.03970 0.00013 0.00000 0.01521 0.01531 2.05501 A13 2.11104 -0.00003 0.00000 -0.00654 -0.00635 2.10469 A14 2.12398 -0.00015 0.00000 -0.01435 -0.01495 2.10903 A15 2.14235 0.00072 0.00000 -0.00863 -0.01105 2.13130 A16 1.74126 0.00254 0.00000 0.02889 0.02915 1.77041 A17 1.97631 0.00012 0.00000 -0.00306 -0.00442 1.97189 A18 1.76689 0.00043 0.00000 0.00390 0.00384 1.77073 A19 1.46764 0.00570 0.00000 -0.04819 -0.04802 1.41962 A20 1.46420 0.00101 0.00000 0.06251 0.06334 1.52755 A21 1.48381 -0.00154 0.00000 0.03369 0.03368 1.51749 A22 1.91592 -0.00027 0.00000 -0.00075 -0.00104 1.91488 A23 1.99269 0.00005 0.00000 0.00409 0.00112 1.99381 A24 2.13431 -0.00082 0.00000 -0.01395 -0.01576 2.11855 A25 2.13835 0.00093 0.00000 -0.00886 -0.00908 2.12927 A26 1.46710 0.00197 0.00000 -0.03094 -0.03096 1.43614 A27 1.91685 -0.00124 0.00000 0.00517 0.00487 1.92172 A28 1.51438 -0.00115 0.00000 0.03996 0.04017 1.55454 A29 1.52774 0.00102 0.00000 0.05887 0.05964 1.58738 A30 1.70942 -0.00008 0.00000 0.00495 0.00530 1.71472 A31 2.00613 -0.00005 0.00000 0.06109 0.06113 2.06727 A32 2.12762 0.00153 0.00000 -0.01015 -0.01101 2.11661 A33 2.12371 -0.00072 0.00000 -0.01721 -0.01921 2.10450 A34 1.99030 -0.00039 0.00000 -0.00394 -0.00705 1.98324 D1 1.37298 -0.00075 0.00000 -0.00724 -0.00705 1.36593 D2 -1.97898 -0.00045 0.00000 -0.09488 -0.09474 -2.07372 D3 -0.38964 0.00074 0.00000 0.00016 -0.00043 -0.39007 D4 -2.90807 -0.00056 0.00000 0.09608 0.09566 -2.81241 D5 0.39678 -0.00124 0.00000 0.12165 0.12091 0.51769 D6 0.00474 -0.00024 0.00000 0.00211 0.00220 0.00694 D7 -2.97360 -0.00092 0.00000 0.02768 0.02745 -2.94615 D8 1.95364 0.00098 0.00000 -0.01760 -0.01778 1.93587 D9 -1.02469 0.00030 0.00000 0.00797 0.00748 -1.01722 D10 2.88982 -0.00047 0.00000 0.00464 0.00404 2.89386 D11 0.88257 -0.00062 0.00000 0.01496 0.01388 0.89645 D12 -1.26113 -0.00101 0.00000 0.01202 0.01091 -1.25021 D13 0.94479 0.00008 0.00000 -0.01710 -0.01664 0.92815 D14 -1.06245 -0.00006 0.00000 -0.00678 -0.00681 -1.06926 D15 3.07703 -0.00046 0.00000 -0.00972 -0.00977 3.06726 D16 -1.25033 -0.00075 0.00000 -0.01050 -0.00948 -1.25981 D17 3.02561 -0.00090 0.00000 -0.00018 0.00036 3.02597 D18 0.88191 -0.00129 0.00000 -0.00312 -0.00261 0.87930 D19 0.91714 0.00108 0.00000 -0.02842 -0.02969 0.88744 D20 0.01237 0.00062 0.00000 0.01049 0.01022 0.02259 D21 2.98251 0.00081 0.00000 -0.01752 -0.01773 2.96479 D22 -2.97253 -0.00003 0.00000 0.03674 0.03647 -2.93607 D23 -0.00239 0.00016 0.00000 0.00873 0.00852 0.00613 D24 3.00506 0.00040 0.00000 -0.01608 -0.01607 2.98899 D25 -0.45918 0.00310 0.00000 -0.11747 -0.11709 -0.57627 D26 1.08879 -0.00190 0.00000 -0.03587 -0.03541 1.05337 D27 0.04188 0.00018 0.00000 0.01100 0.01060 0.05248 D28 2.86083 0.00288 0.00000 -0.09039 -0.09042 2.77041 D29 -1.87439 -0.00211 0.00000 -0.00879 -0.00874 -1.88313 D30 2.11518 -0.00145 0.00000 0.06520 0.06503 2.18021 D31 -1.32440 0.00099 0.00000 -0.03026 -0.03047 -1.35486 D32 -0.93607 0.00142 0.00000 0.00724 0.00732 -0.92875 D33 -3.08006 0.00043 0.00000 0.00161 0.00183 -3.07823 D34 1.20903 0.00083 0.00000 0.01326 0.01286 1.22189 D35 -3.12281 0.00050 0.00000 0.01079 0.01111 -3.11170 D36 1.01637 -0.00048 0.00000 0.00516 0.00563 1.02200 D37 -0.97772 -0.00009 0.00000 0.01681 0.01665 -0.96107 D38 2.11322 0.00016 0.00000 0.01528 0.01634 2.12956 D39 -0.38695 0.00077 0.00000 -0.00610 -0.00488 -0.39183 D40 -1.80090 0.00038 0.00000 -0.09046 -0.09016 -1.89106 D41 1.53838 -0.00041 0.00000 0.01355 0.01422 1.55260 D42 0.02645 -0.00036 0.00000 -0.00072 -0.00073 0.02572 D43 0.48357 -0.00104 0.00000 0.00406 0.00366 0.48722 D44 1.75170 -0.00196 0.00000 0.04870 0.04830 1.80000 D45 -1.71390 -0.00045 0.00000 -0.07070 -0.07028 -1.78418 D46 1.69081 0.00038 0.00000 0.07138 0.07126 1.76207 D47 2.14793 -0.00030 0.00000 0.07617 0.07564 2.22357 D48 -2.86712 -0.00121 0.00000 0.12080 0.12028 -2.74684 D49 -0.04954 0.00029 0.00000 0.00141 0.00170 -0.04783 D50 -1.66435 0.00136 0.00000 -0.03892 -0.03854 -1.70290 D51 -1.20723 0.00068 0.00000 -0.03414 -0.03416 -1.24139 D52 0.06090 -0.00024 0.00000 0.01050 0.01048 0.07139 D53 2.87849 0.00127 0.00000 -0.10890 -0.10810 2.77039 Item Value Threshold Converged? Maximum Force 0.017469 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.131186 0.001800 NO RMS Displacement 0.026624 0.001200 NO Predicted change in Energy= 5.579036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853269 -1.240373 0.488411 2 1 0 -0.402321 -1.005361 1.446118 3 1 0 -1.060894 -2.293401 0.357798 4 6 0 -1.433159 -0.292374 -0.301566 5 1 0 -2.132497 -0.577058 -1.088040 6 6 0 -0.978147 1.061061 -0.280300 7 6 0 0.070636 1.432214 0.516656 8 1 0 0.509453 2.419905 0.433395 9 1 0 -1.358314 1.735917 -1.046147 10 1 0 0.258574 0.964383 1.478806 11 6 0 1.213533 -1.076460 -0.242641 12 1 0 0.880177 -1.558052 -1.152390 13 1 0 1.486169 -1.761415 0.547747 14 6 0 1.603679 0.233429 -0.232460 15 1 0 2.259051 0.619452 0.540054 16 1 0 1.628960 0.809061 -1.151979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084337 0.000000 3 H 1.081219 1.810306 0.000000 4 C 1.363465 2.150668 2.139497 0.000000 5 H 2.135793 3.098211 2.486888 1.090258 0.000000 6 C 2.429632 2.753579 3.415616 1.428032 2.160649 7 C 2.827919 2.651295 3.896897 2.430040 3.386152 8 H 3.906108 3.686379 4.968597 3.416192 4.275097 9 H 3.386479 3.826214 4.277256 2.161936 2.439460 10 H 2.660457 2.077918 3.689284 2.758826 3.831705 11 C 2.198402 2.338364 2.648488 2.761022 3.487122 12 H 2.407900 2.950002 2.566937 2.770806 3.169021 13 H 2.397494 2.223755 2.608951 3.376669 4.144062 14 C 2.954377 2.894177 3.719304 3.082796 3.917642 15 H 3.626038 3.247133 4.420403 3.895147 4.834049 16 H 3.612828 3.764086 4.374930 3.363471 4.009237 6 7 8 9 10 6 C 0.000000 7 C 1.368517 0.000000 8 H 2.137468 1.083986 0.000000 9 H 1.089256 2.139273 2.478999 0.000000 10 H 2.152506 1.086241 1.809522 3.095962 0.000000 11 C 3.061678 2.859404 3.630058 3.894802 2.835555 12 H 3.327711 3.518915 4.298406 3.984013 3.697603 13 H 3.837302 3.493418 4.295404 4.781518 3.131109 14 C 2.711657 2.085301 2.534042 3.419496 2.296091 15 H 3.368598 2.334586 2.512788 4.104614 2.236547 16 H 2.760496 2.366651 2.522207 3.129548 2.970373 11 12 13 14 15 11 C 0.000000 12 H 1.081989 0.000000 13 H 1.080836 1.816328 0.000000 14 C 1.366795 2.139890 2.145212 0.000000 15 H 2.140523 3.083372 2.503185 1.084115 0.000000 16 H 2.134167 2.482720 3.084932 1.085130 1.815474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760696 -1.294205 0.496403 2 1 0 -0.317256 -1.028480 1.449576 3 1 0 -0.899602 -2.358836 0.368728 4 6 0 -1.409277 -0.387746 -0.288908 5 1 0 -2.095668 -0.719159 -1.068456 6 6 0 -1.044384 0.992790 -0.273196 7 6 0 -0.014933 1.433554 0.513440 8 1 0 0.356952 2.447914 0.425118 9 1 0 -1.475436 1.639915 -1.036022 10 1 0 0.212501 0.980623 1.474193 11 6 0 1.283822 -0.995419 -0.254361 12 1 0 0.974434 -1.499354 -1.160468 13 1 0 1.608480 -1.659677 0.534032 14 6 0 1.586762 0.337371 -0.249079 15 1 0 2.222466 0.766979 0.516833 16 1 0 1.565360 0.912000 -1.169324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4134883 3.8182669 2.4340376 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 143.9728142018 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_Q1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999453 0.000451 -0.005099 -0.032682 Ang= 3.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112632851692 A.U. after 14 cycles NFock= 13 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 -0.007181865 -0.003132939 0.004943929 2 1 0.000351711 -0.000126142 0.000097387 3 1 -0.000273927 -0.000088190 0.000239925 4 6 0.000103085 0.004736081 -0.002545618 5 1 -0.000145305 0.000193365 0.000057934 6 6 -0.002171226 -0.004325710 -0.002615520 7 6 -0.007478003 0.009843629 0.006841188 8 1 0.000201073 -0.000009935 0.000015486 9 1 -0.000309366 -0.000058038 0.000083501 10 1 0.000032715 -0.000479251 0.000282717 11 6 0.006838013 -0.003144033 -0.003083100 12 1 -0.000736443 -0.000154807 0.000039849 13 1 0.000218646 -0.000154256 0.000338860 14 6 0.011675874 -0.003965108 -0.005514422 15 1 -0.000239686 0.000161858 0.000653433 16 1 -0.000885296 0.000703478 0.000164451 ------------------------------------------------------------------- Cartesian Forces: Max 0.011675874 RMS 0.003525590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008400865 RMS 0.001399670 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 --- -0.02787 0.00162 0.00599 0.00641 0.00979 Eigenvalues --- 0.01065 0.01242 0.01510 0.01603 0.01796 Eigenvalues --- 0.01968 0.02170 0.02434 0.02474 0.02680 Eigenvalues --- 0.02925 0.03520 0.03867 0.04263 0.04353 Eigenvalues --- 0.04711 0.05330 0.06116 0.06506 0.08094 Eigenvalues --- 0.10728 0.10958 0.12084 0.22241 0.22643 Eigenvalues --- 0.24727 0.24906 0.26415 0.26994 0.27075 Eigenvalues --- 0.27297 0.27466 0.27706 0.39733 0.60327 Eigenvalues --- 0.62134 0.69832 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D28 D53 1 -0.51979 -0.49332 -0.22000 -0.18545 -0.18503 D48 D5 A19 D4 D30 1 0.18169 0.17835 -0.16328 0.14328 0.13791 RFO step: Lambda0=3.382289097D-03 Lambda=-1.06312427D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02274242 RMS(Int)= 0.00096380 Iteration 2 RMS(Cart)= 0.00072503 RMS(Int)= 0.00055474 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00055474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04910 0.00032 0.00000 0.00071 0.00114 2.05024 R2 2.04321 0.00011 0.00000 0.00066 0.00066 2.04387 R3 2.57658 0.00405 0.00000 0.02971 0.02960 2.60618 R4 4.15438 0.00625 0.00000 -0.17657 -0.17664 3.97774 R5 4.20229 0.00207 0.00000 0.09801 0.09794 4.30023 R6 2.06029 0.00000 0.00000 -0.00061 -0.00061 2.05968 R7 2.69859 -0.00176 0.00000 -0.04059 -0.04043 2.65816 R8 2.58612 0.00360 0.00000 0.02971 0.02998 2.61610 R9 2.05840 0.00001 0.00000 -0.00024 -0.00024 2.05815 R10 2.04844 0.00007 0.00000 -0.00035 -0.00035 2.04809 R11 2.05270 -0.00004 0.00000 0.00082 0.00130 2.05400 R12 3.94065 0.00840 0.00000 -0.08324 -0.08323 3.85742 R13 4.33898 0.00257 0.00000 0.03169 0.03106 4.37004 R14 4.22646 0.00126 0.00000 0.09254 0.09286 4.31932 R15 2.04466 0.00026 0.00000 0.00074 0.00074 2.04540 R16 2.04248 0.00020 0.00000 0.00088 0.00071 2.04319 R17 2.58287 0.00378 0.00000 0.03366 0.03350 2.61636 R18 2.04868 -0.00008 0.00000 0.00081 0.00076 2.04944 R19 2.05060 0.00021 0.00000 -0.00001 -0.00001 2.05059 A1 1.97974 -0.00013 0.00000 0.00130 0.00075 1.98048 A2 2.13875 0.00009 0.00000 -0.01234 -0.01515 2.12360 A3 1.45712 -0.00115 0.00000 0.07867 0.07922 1.53633 A4 2.12409 0.00016 0.00000 -0.01276 -0.01311 2.11099 A5 1.78542 -0.00003 0.00000 -0.01397 -0.01413 1.77129 A6 1.72677 0.00067 0.00000 0.01619 0.01645 1.74321 A7 1.49340 0.00132 0.00000 -0.07911 -0.07832 1.41507 A8 2.10506 -0.00010 0.00000 -0.00902 -0.00890 2.09616 A9 2.11160 0.00061 0.00000 -0.00879 -0.00908 2.10252 A10 2.05172 -0.00039 0.00000 0.01676 0.01692 2.06864 A11 2.10586 0.00049 0.00000 -0.00619 -0.00608 2.09979 A12 2.05501 -0.00034 0.00000 0.01585 0.01579 2.07080 A13 2.10469 -0.00004 0.00000 -0.00931 -0.00934 2.09535 A14 2.10903 0.00026 0.00000 -0.00939 -0.00969 2.09935 A15 2.13130 0.00037 0.00000 -0.01302 -0.01359 2.11770 A16 1.77041 0.00057 0.00000 -0.00676 -0.00671 1.76370 A17 1.97189 0.00003 0.00000 -0.00037 -0.00146 1.97042 A18 1.77073 0.00020 0.00000 0.01093 0.01091 1.78164 A19 1.41962 0.00262 0.00000 -0.04705 -0.04710 1.37251 A20 1.52755 0.00028 0.00000 0.04781 0.04851 1.57606 A21 1.51749 -0.00064 0.00000 0.05087 0.05106 1.56855 A22 1.91488 -0.00030 0.00000 -0.00081 -0.00090 1.91398 A23 1.99381 -0.00002 0.00000 0.00047 -0.00262 1.99119 A24 2.11855 -0.00026 0.00000 -0.01238 -0.01383 2.10473 A25 2.12927 0.00048 0.00000 -0.01714 -0.01791 2.11136 A26 1.43614 0.00081 0.00000 -0.04847 -0.04862 1.38752 A27 1.92172 -0.00078 0.00000 0.00483 0.00469 1.92641 A28 1.55454 -0.00066 0.00000 0.03516 0.03525 1.58979 A29 1.58738 0.00004 0.00000 0.02268 0.02309 1.61047 A30 1.71472 -0.00020 0.00000 0.00582 0.00597 1.72068 A31 2.06727 -0.00040 0.00000 0.02039 0.02022 2.08748 A32 2.11661 0.00084 0.00000 -0.01653 -0.01706 2.09954 A33 2.10450 -0.00009 0.00000 -0.00996 -0.01055 2.09395 A34 1.98324 -0.00017 0.00000 0.00125 0.00027 1.98351 D1 1.36593 -0.00017 0.00000 0.01744 0.01771 1.38364 D2 -2.07372 0.00027 0.00000 -0.06953 -0.06935 -2.14307 D3 -0.39007 0.00034 0.00000 -0.00029 -0.00077 -0.39084 D4 -2.81241 -0.00049 0.00000 0.08872 0.08841 -2.72399 D5 0.51769 -0.00119 0.00000 0.09353 0.09313 0.61082 D6 0.00694 -0.00007 0.00000 -0.00299 -0.00281 0.00413 D7 -2.94615 -0.00077 0.00000 0.00183 0.00191 -2.94424 D8 1.93587 0.00044 0.00000 -0.01379 -0.01387 1.92200 D9 -1.01722 -0.00026 0.00000 -0.00898 -0.00915 -1.02637 D10 2.89386 -0.00037 0.00000 0.01151 0.01157 2.90543 D11 0.89645 -0.00038 0.00000 0.01844 0.01779 0.91425 D12 -1.25021 -0.00059 0.00000 0.01704 0.01646 -1.23376 D13 0.92815 -0.00002 0.00000 -0.00511 -0.00470 0.92345 D14 -1.06926 -0.00002 0.00000 0.00181 0.00152 -1.06774 D15 3.06726 -0.00024 0.00000 0.00041 0.00018 3.06744 D16 -1.25981 -0.00043 0.00000 0.00740 0.00826 -1.25155 D17 3.02597 -0.00044 0.00000 0.01432 0.01448 3.04045 D18 0.87930 -0.00066 0.00000 0.01292 0.01315 0.89245 D19 0.88744 0.00041 0.00000 -0.03278 -0.03352 0.85392 D20 0.02259 0.00016 0.00000 -0.00627 -0.00641 0.01618 D21 2.96479 0.00076 0.00000 -0.00526 -0.00533 2.95946 D22 -2.93607 -0.00054 0.00000 0.00100 0.00088 -2.93519 D23 0.00613 0.00005 0.00000 0.00201 0.00196 0.00809 D24 2.98899 0.00031 0.00000 -0.00855 -0.00862 2.98037 D25 -0.57627 0.00220 0.00000 -0.07349 -0.07341 -0.64968 D26 1.05337 -0.00046 0.00000 -0.01316 -0.01315 1.04023 D27 0.05248 -0.00027 0.00000 -0.01247 -0.01259 0.03989 D28 2.77041 0.00162 0.00000 -0.07741 -0.07738 2.69302 D29 -1.88313 -0.00104 0.00000 -0.01708 -0.01712 -1.90025 D30 2.18021 -0.00134 0.00000 0.01949 0.01943 2.19965 D31 -1.35486 0.00046 0.00000 -0.04254 -0.04256 -1.39742 D32 -0.92875 0.00085 0.00000 0.00364 0.00358 -0.92516 D33 -3.07823 0.00039 0.00000 0.00555 0.00555 -3.07268 D34 1.22189 0.00056 0.00000 0.00416 0.00386 1.22575 D35 -3.11170 0.00027 0.00000 0.01227 0.01257 -3.09913 D36 1.02200 -0.00020 0.00000 0.01419 0.01454 1.03654 D37 -0.96107 -0.00002 0.00000 0.01279 0.01285 -0.94821 D38 2.12956 0.00009 0.00000 0.01837 0.01832 2.14788 D39 -0.39183 0.00036 0.00000 -0.00302 -0.00214 -0.39397 D40 -1.89106 0.00034 0.00000 -0.07872 -0.07846 -1.96953 D41 1.55260 -0.00032 0.00000 0.02587 0.02606 1.57865 D42 0.02572 -0.00019 0.00000 -0.00654 -0.00651 0.01921 D43 0.48722 -0.00044 0.00000 -0.00770 -0.00825 0.47898 D44 1.80000 -0.00115 0.00000 0.03329 0.03284 1.83284 D45 -1.78418 0.00035 0.00000 -0.03360 -0.03359 -1.81777 D46 1.76207 -0.00016 0.00000 0.04740 0.04744 1.80951 D47 2.22357 -0.00041 0.00000 0.04624 0.04570 2.26928 D48 -2.74684 -0.00112 0.00000 0.08723 0.08679 -2.66005 D49 -0.04783 0.00037 0.00000 0.02034 0.02036 -0.02747 D50 -1.70290 0.00061 0.00000 -0.06249 -0.06199 -1.76489 D51 -1.24139 0.00036 0.00000 -0.06365 -0.06373 -1.30512 D52 0.07139 -0.00035 0.00000 -0.02266 -0.02265 0.04874 D53 2.77039 0.00114 0.00000 -0.08955 -0.08908 2.68132 Item Value Threshold Converged? Maximum Force 0.008401 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.097048 0.001800 NO RMS Displacement 0.022682 0.001200 NO Predicted change in Energy= 1.312724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807061 -1.231163 0.482335 2 1 0 -0.425872 -0.990724 1.469237 3 1 0 -1.009539 -2.284508 0.343557 4 6 0 -1.417639 -0.281200 -0.309352 5 1 0 -2.118768 -0.585741 -1.086289 6 6 0 -0.978746 1.055026 -0.286865 7 6 0 0.084855 1.427610 0.517153 8 1 0 0.519003 2.416434 0.425666 9 1 0 -1.359422 1.742430 -1.041026 10 1 0 0.227863 0.992505 1.502875 11 6 0 1.166269 -1.085449 -0.235627 12 1 0 0.870779 -1.562341 -1.161266 13 1 0 1.493413 -1.774313 0.530832 14 6 0 1.570070 0.238816 -0.222873 15 1 0 2.259801 0.593179 0.535334 16 1 0 1.616626 0.800366 -1.150231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084938 0.000000 3 H 1.081570 1.811546 0.000000 4 C 1.379131 2.156480 2.146177 0.000000 5 H 2.144231 3.092026 2.482067 1.089935 0.000000 6 C 2.418223 2.752210 3.398657 1.406639 2.151940 7 C 2.804603 2.648707 3.873971 2.420874 3.388298 8 H 3.881574 3.686537 4.943889 3.401186 4.272809 9 H 3.386441 3.826626 4.272671 2.152630 2.449293 10 H 2.656551 2.088468 3.689714 2.759378 3.834228 11 C 2.104931 2.334620 2.550948 2.707181 3.429985 12 H 2.371972 2.987909 2.514281 2.757523 3.145911 13 H 2.364222 2.275582 2.561277 3.377798 4.132268 14 C 2.882518 2.891158 3.652723 3.033859 3.877230 15 H 3.568848 3.254807 4.359638 3.873190 4.815743 16 H 3.559023 3.773781 4.317938 3.329208 3.984789 6 7 8 9 10 6 C 0.000000 7 C 1.384381 0.000000 8 H 2.145783 1.083802 0.000000 9 H 1.089127 2.147782 2.476680 0.000000 10 H 2.159394 1.086929 1.809065 3.090840 0.000000 11 C 3.030733 2.837534 3.622077 3.876168 2.867209 12 H 3.322037 3.517752 4.297994 3.988705 3.746763 13 H 3.845173 3.498076 4.303823 4.793421 3.194020 14 C 2.677080 2.041258 2.503471 3.392957 2.312526 15 H 3.373056 2.329592 2.523225 4.111504 2.285688 16 H 2.747036 2.349453 2.509961 3.123503 3.000759 11 12 13 14 15 11 C 0.000000 12 H 1.082382 0.000000 13 H 1.081211 1.815435 0.000000 14 C 1.384520 2.147966 2.150962 0.000000 15 H 2.146622 3.074753 2.488451 1.084519 0.000000 16 H 2.143740 2.477660 3.077358 1.085127 1.815966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581104 -1.344068 0.501860 2 1 0 -0.226131 -1.037672 1.480229 3 1 0 -0.611371 -2.417290 0.371202 4 6 0 -1.353143 -0.512113 -0.281598 5 1 0 -2.009358 -0.932482 -1.043589 6 6 0 -1.138021 0.877952 -0.272911 7 6 0 -0.134875 1.424800 0.508861 8 1 0 0.130195 2.470548 0.405064 9 1 0 -1.639714 1.488663 -1.022266 10 1 0 0.095456 1.025847 1.493340 11 6 0 1.328331 -0.883332 -0.254785 12 1 0 1.097639 -1.408587 -1.172629 13 1 0 1.777686 -1.504133 0.507910 14 6 0 1.510613 0.489136 -0.255101 15 1 0 2.147102 0.956666 0.488187 16 1 0 1.447695 1.044186 -1.185403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4372629 3.9336965 2.4895325 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 144.4451920976 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_Q1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998808 0.002187 -0.004668 -0.048540 Ang= 5.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112021577474 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0053 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 0.015617610 -0.006550633 0.001259040 2 1 -0.001147796 -0.000094345 0.001158198 3 1 -0.000916270 -0.000297193 0.000582717 4 6 -0.002755545 0.012685466 -0.006422927 5 1 -0.000729381 0.000196277 0.000539241 6 6 -0.008346086 -0.008175589 -0.005780329 7 6 0.014043749 -0.003033622 0.001238001 8 1 -0.000137627 0.000210972 0.000176779 9 1 -0.000621521 0.000277469 0.000491077 10 1 -0.001045169 0.000403279 0.000794900 11 6 -0.014900481 -0.010773123 0.003902607 12 1 0.001003624 -0.000333092 -0.001010931 13 1 0.001718828 -0.000562183 0.000122213 14 6 -0.003749185 0.016751232 0.003692392 15 1 0.001146979 -0.000422932 -0.000101834 16 1 0.000818269 -0.000281983 -0.000641145 ------------------------------------------------------------------- Cartesian Forces: Max 0.016751232 RMS 0.005688489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011726078 RMS 0.002186453 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07138 0.00177 0.00636 0.00743 0.00991 Eigenvalues --- 0.01091 0.01386 0.01573 0.01664 0.01800 Eigenvalues --- 0.02008 0.02197 0.02428 0.02524 0.02685 Eigenvalues --- 0.02918 0.03510 0.03855 0.04298 0.04334 Eigenvalues --- 0.04792 0.05345 0.06248 0.06465 0.08111 Eigenvalues --- 0.10716 0.10955 0.12074 0.22208 0.22601 Eigenvalues --- 0.24624 0.24882 0.26408 0.26990 0.27071 Eigenvalues --- 0.27281 0.27456 0.27700 0.39246 0.60306 Eigenvalues --- 0.62107 0.68819 Eigenvectors required to have negative eigenvalues: R4 R12 D25 D28 D53 1 -0.53022 -0.50148 -0.19270 -0.18033 -0.17110 D5 A19 D48 D4 A7 1 0.16539 -0.16531 0.16081 0.14685 -0.13627 RFO step: Lambda0=2.860082452D-03 Lambda=-8.35249970D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01368849 RMS(Int)= 0.00029445 Iteration 2 RMS(Cart)= 0.00021428 RMS(Int)= 0.00018055 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05024 0.00044 0.00000 -0.00043 -0.00028 2.04995 R2 2.04387 0.00039 0.00000 -0.00041 -0.00041 2.04346 R3 2.60618 0.01079 0.00000 -0.00254 -0.00253 2.60365 R4 3.97774 -0.00710 0.00000 0.07286 0.07287 4.05061 R5 4.30023 -0.00149 0.00000 -0.02815 -0.02817 4.27205 R6 2.05968 0.00003 0.00000 0.00033 0.00033 2.06001 R7 2.65816 -0.00563 0.00000 0.00814 0.00818 2.66634 R8 2.61610 0.00939 0.00000 -0.00652 -0.00649 2.60962 R9 2.05815 0.00005 0.00000 0.00082 0.00082 2.05897 R10 2.04809 0.00012 0.00000 -0.00247 -0.00247 2.04562 R11 2.05400 0.00064 0.00000 -0.00124 -0.00104 2.05296 R12 3.85742 -0.00653 0.00000 0.10151 0.10152 3.95894 R13 4.37004 -0.00167 0.00000 0.02023 0.02011 4.39015 R14 4.31932 -0.00002 0.00000 -0.01872 -0.01873 4.30059 R15 2.04540 0.00074 0.00000 0.00027 0.00027 2.04568 R16 2.04319 0.00107 0.00000 0.00171 0.00165 2.04484 R17 2.61636 0.01173 0.00000 -0.00609 -0.00613 2.61024 R18 2.04944 0.00080 0.00000 -0.00120 -0.00124 2.04820 R19 2.05059 0.00044 0.00000 -0.00172 -0.00172 2.04888 A1 1.98048 -0.00017 0.00000 -0.00086 -0.00070 1.97979 A2 2.12360 -0.00044 0.00000 0.00702 0.00651 2.13011 A3 1.53633 0.00148 0.00000 -0.03475 -0.03458 1.50175 A4 2.11099 0.00011 0.00000 0.00310 0.00309 2.11408 A5 1.77129 0.00046 0.00000 0.01823 0.01815 1.78944 A6 1.74321 -0.00059 0.00000 -0.00781 -0.00778 1.73544 A7 1.41507 -0.00144 0.00000 0.03419 0.03432 1.44940 A8 2.09616 0.00001 0.00000 0.00007 0.00004 2.09621 A9 2.10252 0.00018 0.00000 0.00816 0.00805 2.11057 A10 2.06864 -0.00013 0.00000 -0.00530 -0.00530 2.06334 A11 2.09979 0.00052 0.00000 0.00820 0.00810 2.10789 A12 2.07080 -0.00034 0.00000 -0.00576 -0.00582 2.06499 A13 2.09535 -0.00010 0.00000 0.00111 0.00108 2.09643 A14 2.09935 0.00019 0.00000 0.01028 0.01008 2.10942 A15 2.11770 -0.00062 0.00000 0.00533 0.00453 2.12223 A16 1.76370 -0.00075 0.00000 -0.01335 -0.01339 1.75032 A17 1.97042 -0.00017 0.00000 0.00730 0.00686 1.97728 A18 1.78164 0.00002 0.00000 0.00058 0.00066 1.78229 A19 1.37251 -0.00202 0.00000 0.03418 0.03430 1.40681 A20 1.57606 0.00016 0.00000 -0.02252 -0.02237 1.55369 A21 1.56855 0.00100 0.00000 -0.01327 -0.01328 1.55527 A22 1.91398 -0.00011 0.00000 0.00336 0.00331 1.91729 A23 1.99119 0.00011 0.00000 0.00543 0.00504 1.99624 A24 2.10473 -0.00004 0.00000 0.00603 0.00583 2.11056 A25 2.11136 -0.00048 0.00000 0.00165 0.00166 2.11302 A26 1.38752 -0.00119 0.00000 0.01262 0.01259 1.40010 A27 1.92641 -0.00014 0.00000 -0.00693 -0.00693 1.91949 A28 1.58979 0.00088 0.00000 -0.02156 -0.02154 1.56825 A29 1.61047 0.00016 0.00000 -0.02708 -0.02685 1.58362 A30 1.72068 -0.00046 0.00000 -0.00617 -0.00594 1.71474 A31 2.08748 0.00056 0.00000 -0.02885 -0.02895 2.05853 A32 2.09954 -0.00058 0.00000 0.00808 0.00773 2.10727 A33 2.09395 0.00002 0.00000 0.01004 0.00948 2.10343 A34 1.98351 0.00017 0.00000 0.00855 0.00775 1.99126 D1 1.38364 0.00066 0.00000 0.00585 0.00584 1.38948 D2 -2.14307 -0.00066 0.00000 0.03139 0.03135 -2.11172 D3 -0.39084 -0.00048 0.00000 0.00117 0.00102 -0.38982 D4 -2.72399 0.00121 0.00000 -0.03024 -0.03029 -2.75429 D5 0.61082 0.00091 0.00000 -0.04733 -0.04745 0.56337 D6 0.00413 -0.00028 0.00000 -0.00359 -0.00359 0.00054 D7 -2.94424 -0.00058 0.00000 -0.02067 -0.02075 -2.96499 D8 1.92200 -0.00008 0.00000 0.01467 0.01460 1.93660 D9 -1.02637 -0.00039 0.00000 -0.00242 -0.00255 -1.02892 D10 2.90543 0.00019 0.00000 -0.00088 -0.00094 2.90450 D11 0.91425 0.00007 0.00000 -0.00625 -0.00640 0.90785 D12 -1.23376 0.00019 0.00000 -0.00317 -0.00333 -1.23709 D13 0.92345 0.00003 0.00000 0.00626 0.00637 0.92982 D14 -1.06774 -0.00008 0.00000 0.00089 0.00091 -1.06683 D15 3.06744 0.00004 0.00000 0.00397 0.00398 3.07142 D16 -1.25155 -0.00003 0.00000 -0.00064 -0.00049 -1.25203 D17 3.04045 -0.00015 0.00000 -0.00601 -0.00595 3.03450 D18 0.89245 -0.00003 0.00000 -0.00293 -0.00288 0.88957 D19 0.85392 -0.00101 0.00000 0.01275 0.01257 0.86648 D20 0.01618 -0.00030 0.00000 -0.00908 -0.00914 0.00704 D21 2.95946 0.00011 0.00000 0.01118 0.01113 2.97059 D22 -2.93519 -0.00062 0.00000 -0.02646 -0.02653 -2.96172 D23 0.00809 -0.00021 0.00000 -0.00620 -0.00626 0.00183 D24 2.98037 0.00019 0.00000 0.00559 0.00559 2.98597 D25 -0.64968 -0.00127 0.00000 0.06240 0.06245 -0.58723 D26 1.04023 0.00060 0.00000 0.00976 0.00990 1.05013 D27 0.03989 -0.00020 0.00000 -0.01419 -0.01428 0.02561 D28 2.69302 -0.00165 0.00000 0.04262 0.04257 2.73560 D29 -1.90025 0.00022 0.00000 -0.01001 -0.00997 -1.91023 D30 2.19965 0.00070 0.00000 -0.03978 -0.03972 2.15992 D31 -1.39742 -0.00055 0.00000 0.01402 0.01409 -1.38334 D32 -0.92516 -0.00015 0.00000 0.00188 0.00176 -0.92341 D33 -3.07268 0.00013 0.00000 0.00465 0.00457 -3.06811 D34 1.22575 -0.00010 0.00000 -0.00177 -0.00194 1.22381 D35 -3.09913 -0.00008 0.00000 -0.00431 -0.00424 -3.10337 D36 1.03654 0.00020 0.00000 -0.00154 -0.00143 1.03512 D37 -0.94821 -0.00002 0.00000 -0.00796 -0.00793 -0.95615 D38 2.14788 0.00016 0.00000 -0.00840 -0.00808 2.13980 D39 -0.39397 -0.00037 0.00000 0.00084 0.00107 -0.39290 D40 -1.96953 -0.00100 0.00000 0.03144 0.03165 -1.93788 D41 1.57865 0.00003 0.00000 -0.00338 -0.00320 1.57545 D42 0.01921 -0.00001 0.00000 -0.00084 -0.00078 0.01843 D43 0.47898 0.00022 0.00000 -0.00446 -0.00461 0.47437 D44 1.83284 0.00070 0.00000 -0.02882 -0.02893 1.80391 D45 -1.81777 -0.00013 0.00000 0.03311 0.03319 -1.78458 D46 1.80951 0.00010 0.00000 -0.02399 -0.02391 1.78560 D47 2.26928 0.00033 0.00000 -0.02762 -0.02774 2.24154 D48 -2.66005 0.00081 0.00000 -0.05198 -0.05206 -2.71211 D49 -0.02747 -0.00002 0.00000 0.00995 0.01006 -0.01741 D50 -1.76489 -0.00097 0.00000 0.01285 0.01295 -1.75194 D51 -1.30512 -0.00074 0.00000 0.00922 0.00912 -1.29601 D52 0.04874 -0.00026 0.00000 -0.01514 -0.01520 0.03353 D53 2.68132 -0.00109 0.00000 0.04679 0.04692 2.72823 Item Value Threshold Converged? Maximum Force 0.011726 0.000450 NO RMS Force 0.002186 0.000300 NO Maximum Displacement 0.061811 0.001800 NO RMS Displacement 0.013686 0.001200 NO Predicted change in Energy= 1.062993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822329 -1.236143 0.484389 2 1 0 -0.408493 -0.996619 1.458110 3 1 0 -1.042248 -2.287242 0.357325 4 6 0 -1.418864 -0.282416 -0.311134 5 1 0 -2.126615 -0.580547 -1.084791 6 6 0 -0.978570 1.057932 -0.290313 7 6 0 0.068018 1.445279 0.523098 8 1 0 0.501059 2.433719 0.437926 9 1 0 -1.364773 1.740573 -1.046611 10 1 0 0.235835 0.984899 1.492691 11 6 0 1.189269 -1.090948 -0.241519 12 1 0 0.872400 -1.567722 -1.160292 13 1 0 1.500815 -1.778342 0.533938 14 6 0 1.597783 0.228493 -0.230693 15 1 0 2.265621 0.595335 0.540136 16 1 0 1.622723 0.804678 -1.148798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084788 0.000000 3 H 1.081351 1.810824 0.000000 4 C 1.377790 2.158972 2.146627 0.000000 5 H 2.143198 3.097000 2.483618 1.090110 0.000000 6 C 2.426387 2.757381 3.407885 1.410965 2.152630 7 C 2.825639 2.657851 3.897677 2.427280 3.392004 8 H 3.901462 3.692598 4.967471 3.409484 4.278918 9 H 3.391024 3.831491 4.277658 2.153215 2.443248 10 H 2.658836 2.083930 3.691810 2.756429 3.830824 11 C 2.143490 2.334626 2.601807 2.731469 3.459292 12 H 2.384748 2.970332 2.546908 2.760972 3.158212 13 H 2.386092 2.260674 2.599489 3.387694 4.148886 14 C 2.917781 2.894495 3.693840 3.060663 3.905787 15 H 3.590662 3.244669 4.391431 3.882078 4.828543 16 H 3.579181 3.763839 4.350913 3.336871 3.997560 6 7 8 9 10 6 C 0.000000 7 C 1.380950 0.000000 8 H 2.147656 1.082494 0.000000 9 H 1.089559 2.145711 2.483069 0.000000 10 H 2.158522 1.086381 1.811617 3.095327 0.000000 11 C 3.052801 2.876507 3.654936 3.897283 2.868042 12 H 3.328215 3.543869 4.324780 3.995333 3.736229 13 H 3.856319 3.527713 4.330149 4.805466 3.186673 14 C 2.707235 2.094982 2.552034 3.424741 2.323167 15 H 3.380594 2.356301 2.550252 4.124209 2.275775 16 H 2.750975 2.371227 2.535666 3.132328 2.988880 11 12 13 14 15 11 C 0.000000 12 H 1.082526 0.000000 13 H 1.082084 1.819253 0.000000 14 C 1.381277 2.148656 2.149756 0.000000 15 H 2.147806 3.084045 2.493854 1.083862 0.000000 16 H 2.145795 2.488253 3.085200 1.084218 1.819242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566142 -1.365532 0.503767 2 1 0 -0.191411 -1.044663 1.469886 3 1 0 -0.586753 -2.440234 0.385834 4 6 0 -1.341662 -0.547108 -0.288102 5 1 0 -1.991366 -0.978979 -1.049490 6 6 0 -1.160286 0.852135 -0.281282 7 6 0 -0.193979 1.435472 0.514325 8 1 0 0.044829 2.486822 0.417231 9 1 0 -1.677859 1.444031 -1.035547 10 1 0 0.070313 1.022720 1.483866 11 6 0 1.372521 -0.851881 -0.252738 12 1 0 1.138263 -1.387159 -1.164035 13 1 0 1.817920 -1.462279 0.521819 14 6 0 1.526470 0.520788 -0.255323 15 1 0 2.124049 1.012646 0.503447 16 1 0 1.430479 1.083842 -1.176890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3965446 3.8581562 2.4504591 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 144.0037111938 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_Q1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.000398 0.002785 -0.012411 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112889903885 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 -0.000572788 0.000553241 0.000012670 2 1 -0.000138267 0.000065202 0.000100519 3 1 0.000113429 -0.000002390 -0.000050122 4 6 -0.000319998 -0.001552858 0.000308280 5 1 0.000087940 -0.000046354 -0.000075216 6 6 0.001197047 0.001626021 0.000820361 7 6 -0.002274478 0.000464381 0.000183028 8 1 0.000084100 -0.000184663 -0.000150959 9 1 0.000097785 0.000012322 -0.000055925 10 1 -0.000011757 0.000064641 -0.000130433 11 6 0.000721671 0.000906284 -0.000236796 12 1 0.000027017 0.000045078 -0.000006893 13 1 0.000006862 -0.000026853 -0.000095404 14 6 0.001350820 -0.001929729 -0.000734700 15 1 -0.000249753 0.000028226 -0.000070109 16 1 -0.000119629 -0.000022549 0.000181700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002274478 RMS 0.000664472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001306714 RMS 0.000257795 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08346 0.00163 0.00646 0.00711 0.00913 Eigenvalues --- 0.01028 0.01251 0.01560 0.01669 0.01794 Eigenvalues --- 0.02017 0.02205 0.02462 0.02530 0.02688 Eigenvalues --- 0.02900 0.03515 0.03861 0.04338 0.04346 Eigenvalues --- 0.04800 0.05372 0.06257 0.06511 0.08158 Eigenvalues --- 0.10726 0.10961 0.12082 0.22231 0.22630 Eigenvalues --- 0.24670 0.24898 0.26412 0.26993 0.27073 Eigenvalues --- 0.27287 0.27460 0.27702 0.39325 0.60299 Eigenvalues --- 0.62113 0.68869 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D28 A19 1 -0.52672 -0.51098 -0.19586 -0.18171 -0.17128 D53 D48 D5 D4 R7 1 -0.16912 0.16149 0.15773 0.13787 -0.13778 RFO step: Lambda0=3.200266144D-05 Lambda=-6.02738328D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00787285 RMS(Int)= 0.00006084 Iteration 2 RMS(Cart)= 0.00004893 RMS(Int)= 0.00003045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04995 0.00002 0.00000 0.00091 0.00094 2.05089 R2 2.04346 -0.00001 0.00000 0.00033 0.00033 2.04379 R3 2.60365 -0.00056 0.00000 0.00265 0.00266 2.60631 R4 4.05061 0.00048 0.00000 -0.03578 -0.03581 4.01480 R5 4.27205 0.00019 0.00000 0.01402 0.01404 4.28610 R6 2.06001 0.00001 0.00000 -0.00066 -0.00066 2.05935 R7 2.66634 0.00114 0.00000 0.00040 0.00042 2.66676 R8 2.60962 -0.00131 0.00000 -0.00010 -0.00008 2.60953 R9 2.05897 0.00001 0.00000 -0.00013 -0.00013 2.05884 R10 2.04562 -0.00012 0.00000 -0.00075 -0.00075 2.04487 R11 2.05296 -0.00016 0.00000 -0.00074 -0.00073 2.05223 R12 3.95894 0.00117 0.00000 0.01778 0.01777 3.97671 R13 4.39015 0.00032 0.00000 0.00814 0.00811 4.39826 R14 4.30059 0.00010 0.00000 -0.00419 -0.00418 4.29641 R15 2.04568 -0.00002 0.00000 0.00063 0.00063 2.04631 R16 2.04484 -0.00009 0.00000 0.00026 0.00024 2.04508 R17 2.61024 -0.00106 0.00000 0.00130 0.00127 2.61151 R18 2.04820 -0.00027 0.00000 -0.00125 -0.00125 2.04695 R19 2.04888 -0.00017 0.00000 -0.00104 -0.00104 2.04784 A1 1.97979 0.00000 0.00000 0.00029 0.00033 1.98012 A2 2.13011 0.00003 0.00000 -0.00373 -0.00386 2.12624 A3 1.50175 -0.00001 0.00000 0.01613 0.01615 1.51790 A4 2.11408 -0.00003 0.00000 -0.00109 -0.00109 2.11299 A5 1.78944 -0.00014 0.00000 -0.00857 -0.00857 1.78087 A6 1.73544 0.00015 0.00000 0.00495 0.00496 1.74039 A7 1.44940 0.00001 0.00000 -0.02109 -0.02104 1.42835 A8 2.09621 0.00004 0.00000 0.00079 0.00078 2.09699 A9 2.11057 -0.00015 0.00000 -0.00337 -0.00337 2.10720 A10 2.06334 0.00010 0.00000 0.00192 0.00192 2.06526 A11 2.10789 -0.00014 0.00000 -0.00181 -0.00179 2.10610 A12 2.06499 0.00011 0.00000 0.00106 0.00104 2.06603 A13 2.09643 0.00001 0.00000 0.00058 0.00058 2.09700 A14 2.10942 -0.00011 0.00000 0.00103 0.00102 2.11044 A15 2.12223 0.00016 0.00000 0.00113 0.00112 2.12335 A16 1.75032 0.00017 0.00000 -0.00327 -0.00325 1.74706 A17 1.97728 0.00005 0.00000 0.00112 0.00110 1.97838 A18 1.78229 -0.00006 0.00000 -0.00079 -0.00078 1.78152 A19 1.40681 0.00034 0.00000 0.00737 0.00738 1.41419 A20 1.55369 0.00007 0.00000 0.01298 0.01304 1.56673 A21 1.55527 -0.00011 0.00000 0.00214 0.00213 1.55740 A22 1.91729 0.00003 0.00000 -0.00063 -0.00068 1.91661 A23 1.99624 0.00001 0.00000 -0.00084 -0.00092 1.99532 A24 2.11056 -0.00003 0.00000 -0.00308 -0.00313 2.10743 A25 2.11302 0.00002 0.00000 -0.00139 -0.00136 2.11166 A26 1.40010 0.00013 0.00000 -0.00697 -0.00700 1.39310 A27 1.91949 -0.00001 0.00000 -0.00033 -0.00038 1.91911 A28 1.56825 -0.00012 0.00000 -0.00261 -0.00261 1.56565 A29 1.58362 -0.00003 0.00000 -0.00735 -0.00733 1.57629 A30 1.71474 0.00003 0.00000 0.00432 0.00428 1.71902 A31 2.05853 -0.00012 0.00000 -0.00935 -0.00933 2.04920 A32 2.10727 0.00004 0.00000 0.00112 0.00112 2.10840 A33 2.10343 0.00005 0.00000 0.00105 0.00103 2.10446 A34 1.99126 -0.00002 0.00000 0.00223 0.00219 1.99345 D1 1.38948 -0.00011 0.00000 -0.00718 -0.00718 1.38231 D2 -2.11172 -0.00012 0.00000 -0.02055 -0.02053 -2.13225 D3 -0.38982 0.00004 0.00000 -0.00476 -0.00479 -0.39461 D4 -2.75429 -0.00002 0.00000 0.00879 0.00875 -2.74553 D5 0.56337 0.00003 0.00000 0.01300 0.01297 0.57634 D6 0.00054 -0.00003 0.00000 -0.00537 -0.00538 -0.00484 D7 -2.96499 0.00002 0.00000 -0.00117 -0.00116 -2.96615 D8 1.93660 -0.00010 0.00000 -0.01291 -0.01291 1.92369 D9 -1.02892 -0.00005 0.00000 -0.00870 -0.00870 -1.03762 D10 2.90450 0.00000 0.00000 0.01432 0.01430 2.91880 D11 0.90785 -0.00002 0.00000 0.01554 0.01552 0.92337 D12 -1.23709 0.00001 0.00000 0.01628 0.01625 -1.22083 D13 0.92982 0.00000 0.00000 0.01078 0.01079 0.94061 D14 -1.06683 -0.00001 0.00000 0.01199 0.01201 -1.05482 D15 3.07142 0.00001 0.00000 0.01273 0.01274 3.08416 D16 -1.25203 0.00003 0.00000 0.01311 0.01313 -1.23890 D17 3.03450 0.00001 0.00000 0.01432 0.01436 3.04886 D18 0.88957 0.00003 0.00000 0.01506 0.01509 0.90466 D19 0.86648 0.00004 0.00000 0.00581 0.00569 0.87218 D20 0.00704 0.00004 0.00000 -0.00364 -0.00368 0.00336 D21 2.97059 -0.00007 0.00000 -0.00468 -0.00471 2.96588 D22 -2.96172 0.00010 0.00000 0.00058 0.00056 -2.96116 D23 0.00183 -0.00002 0.00000 -0.00045 -0.00047 0.00136 D24 2.98597 -0.00016 0.00000 -0.00846 -0.00847 2.97750 D25 -0.58723 0.00012 0.00000 0.00089 0.00088 -0.58635 D26 1.05013 -0.00016 0.00000 -0.00560 -0.00563 1.04450 D27 0.02561 -0.00006 0.00000 -0.00745 -0.00746 0.01815 D28 2.73560 0.00022 0.00000 0.00190 0.00189 2.73748 D29 -1.91023 -0.00006 0.00000 -0.00459 -0.00462 -1.91485 D30 2.15992 -0.00010 0.00000 -0.00955 -0.00956 2.15036 D31 -1.38334 0.00013 0.00000 -0.00087 -0.00088 -1.38422 D32 -0.92341 -0.00011 0.00000 0.00957 0.00957 -0.91383 D33 -3.06811 -0.00010 0.00000 0.00956 0.00956 -3.05855 D34 1.22381 -0.00008 0.00000 0.00738 0.00739 1.23120 D35 -3.10337 -0.00003 0.00000 0.01001 0.01001 -3.09336 D36 1.03512 -0.00002 0.00000 0.01000 0.00999 1.04511 D37 -0.95615 0.00000 0.00000 0.00782 0.00782 -0.94833 D38 2.13980 -0.00002 0.00000 0.00855 0.00858 2.14838 D39 -0.39290 0.00003 0.00000 -0.00481 -0.00472 -0.39763 D40 -1.93788 0.00000 0.00000 -0.02007 -0.02003 -1.95791 D41 1.57545 0.00000 0.00000 -0.00451 -0.00449 1.57096 D42 0.01843 -0.00006 0.00000 -0.01337 -0.01338 0.00505 D43 0.47437 -0.00014 0.00000 -0.01237 -0.01240 0.46197 D44 1.80391 -0.00020 0.00000 -0.01635 -0.01638 1.78753 D45 -1.78458 -0.00003 0.00000 -0.00435 -0.00435 -1.78893 D46 1.78560 0.00004 0.00000 0.00110 0.00110 1.78670 D47 2.24154 -0.00004 0.00000 0.00210 0.00208 2.24362 D48 -2.71211 -0.00010 0.00000 -0.00188 -0.00190 -2.71401 D49 -0.01741 0.00007 0.00000 0.01012 0.01013 -0.00728 D50 -1.75194 0.00005 0.00000 -0.01497 -0.01494 -1.76688 D51 -1.29601 -0.00003 0.00000 -0.01397 -0.01396 -1.30996 D52 0.03353 -0.00009 0.00000 -0.01795 -0.01794 0.01559 D53 2.72823 0.00007 0.00000 -0.00595 -0.00591 2.72232 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.033251 0.001800 NO RMS Displacement 0.007873 0.001200 NO Predicted change in Energy=-1.439259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809864 -1.231043 0.485674 2 1 0 -0.406355 -0.984964 1.462644 3 1 0 -1.024652 -2.283714 0.361374 4 6 0 -1.415731 -0.282150 -0.311014 5 1 0 -2.120607 -0.586129 -1.084531 6 6 0 -0.981042 1.060276 -0.291183 7 6 0 0.063063 1.450633 0.523903 8 1 0 0.499075 2.437001 0.434993 9 1 0 -1.367763 1.740979 -1.048863 10 1 0 0.232017 0.991061 1.493250 11 6 0 1.180241 -1.095569 -0.245629 12 1 0 0.867744 -1.564780 -1.170167 13 1 0 1.494369 -1.789968 0.522687 14 6 0 1.597228 0.221849 -0.227671 15 1 0 2.259775 0.583402 0.549267 16 1 0 1.624134 0.804044 -1.141271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085286 0.000000 3 H 1.081527 1.811585 0.000000 4 C 1.379197 2.158391 2.147396 0.000000 5 H 2.144646 3.096099 2.484665 1.089762 0.000000 6 C 2.425480 2.754847 3.407346 1.411190 2.153755 7 C 2.820435 2.652116 3.892928 2.426202 3.391736 8 H 3.894925 3.685880 4.961080 3.408341 4.279135 9 H 3.391014 3.829196 4.278394 2.154014 2.446115 10 H 2.653012 2.076808 3.685718 2.755269 3.829794 11 C 2.124541 2.334034 2.577149 2.721213 3.443674 12 H 2.380663 2.981813 2.538434 2.756364 3.145685 13 H 2.371341 2.268105 2.572017 3.381901 4.135267 14 C 2.900663 2.885811 3.674109 3.055958 3.899915 15 H 3.566362 3.225256 4.363842 3.872804 4.819217 16 H 3.565512 3.755504 4.336850 3.333155 3.994858 6 7 8 9 10 6 C 0.000000 7 C 1.380905 0.000000 8 H 2.147894 1.082097 0.000000 9 H 1.089490 2.145963 2.484222 0.000000 10 H 2.158820 1.085995 1.811620 3.095806 0.000000 11 C 3.053013 2.885033 3.661459 3.896604 2.876952 12 H 3.328895 3.551070 4.327436 3.992524 3.745699 13 H 3.861857 3.542617 4.343451 4.809279 3.204629 14 C 2.711912 2.104385 2.559679 3.431222 2.327457 15 H 3.381814 2.361838 2.559092 4.129533 2.273564 16 H 2.752317 2.372304 2.533162 3.136532 2.985576 11 12 13 14 15 11 C 0.000000 12 H 1.082859 0.000000 13 H 1.082209 1.819100 0.000000 14 C 1.381952 2.147671 2.149657 0.000000 15 H 2.148533 3.083649 2.493880 1.083200 0.000000 16 H 2.146566 2.486823 3.084557 1.083669 1.819516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452824 -1.394210 0.508609 2 1 0 -0.114261 -1.040296 1.477096 3 1 0 -0.388700 -2.467970 0.396230 4 6 0 -1.294526 -0.644461 -0.286123 5 1 0 -1.906423 -1.130026 -1.045985 6 6 0 -1.222855 0.764906 -0.283997 7 6 0 -0.305252 1.422360 0.511400 8 1 0 -0.141330 2.486926 0.407666 9 1 0 -1.782834 1.312959 -1.040998 10 1 0 -0.010177 1.033897 1.481664 11 6 0 1.424223 -0.755956 -0.254936 12 1 0 1.232132 -1.301123 -1.170620 13 1 0 1.917794 -1.335936 0.513951 14 6 0 1.485264 0.624647 -0.254202 15 1 0 2.041390 1.154875 0.509280 16 1 0 1.348232 1.182987 -1.172797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994770 3.8670636 2.4563268 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 144.0569242487 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_Q1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999322 0.001488 -0.000287 -0.036793 Ang= 4.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112869333799 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 0.000318698 0.000123078 -0.000220719 2 1 -0.000139419 -0.000044149 0.000113890 3 1 -0.000149375 -0.000041955 0.000065203 4 6 -0.000062248 0.000035211 0.000021589 5 1 0.000014465 0.000004199 -0.000002638 6 6 0.000450112 0.000189952 0.000481490 7 6 -0.000799109 -0.000114646 -0.000216635 8 1 -0.000004264 -0.000046605 -0.000053026 9 1 0.000020584 0.000004410 0.000006064 10 1 -0.000084830 0.000119243 -0.000016200 11 6 -0.000330528 0.000440198 0.000158884 12 1 0.000089332 -0.000040905 -0.000079033 13 1 0.000302410 -0.000135473 -0.000049367 14 6 0.000219795 -0.000436423 -0.000134620 15 1 0.000033641 0.000000697 -0.000092188 16 1 0.000120737 -0.000056832 0.000017305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799109 RMS 0.000212686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681579 RMS 0.000089054 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08243 0.00157 0.00585 0.00652 0.00780 Eigenvalues --- 0.01042 0.01207 0.01559 0.01678 0.01798 Eigenvalues --- 0.02006 0.02211 0.02478 0.02524 0.02686 Eigenvalues --- 0.02885 0.03512 0.03856 0.04341 0.04348 Eigenvalues --- 0.04787 0.05378 0.06242 0.06524 0.08163 Eigenvalues --- 0.10730 0.10960 0.12081 0.22229 0.22627 Eigenvalues --- 0.24644 0.24900 0.26411 0.26993 0.27072 Eigenvalues --- 0.27286 0.27457 0.27700 0.39409 0.60253 Eigenvalues --- 0.62106 0.68940 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D28 A19 1 0.53642 0.50175 0.20019 0.18226 0.17372 D53 D48 D5 R13 R7 1 0.16758 -0.16298 -0.15562 0.13677 0.13498 RFO step: Lambda0=5.199211222D-07 Lambda=-2.05251745D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00534501 RMS(Int)= 0.00003191 Iteration 2 RMS(Cart)= 0.00002551 RMS(Int)= 0.00001394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05089 0.00003 0.00000 0.00037 0.00037 2.05126 R2 2.04379 0.00006 0.00000 0.00080 0.00080 2.04458 R3 2.60631 -0.00003 0.00000 0.00145 0.00145 2.60776 R4 4.01480 -0.00001 0.00000 -0.02041 -0.02042 3.99439 R5 4.28610 0.00008 0.00000 0.01524 0.01524 4.30134 R6 2.05935 -0.00001 0.00000 -0.00021 -0.00021 2.05914 R7 2.66676 -0.00005 0.00000 -0.00058 -0.00057 2.66619 R8 2.60953 -0.00068 0.00000 -0.00197 -0.00197 2.60757 R9 2.05884 -0.00001 0.00000 0.00037 0.00037 2.05921 R10 2.04487 -0.00004 0.00000 -0.00041 -0.00041 2.04446 R11 2.05223 -0.00008 0.00000 -0.00102 -0.00101 2.05123 R12 3.97671 0.00028 0.00000 0.02076 0.02075 3.99746 R13 4.39826 0.00007 0.00000 0.00934 0.00933 4.40759 R14 4.29641 0.00009 0.00000 0.00110 0.00112 4.29753 R15 2.04631 0.00006 0.00000 0.00094 0.00094 2.04724 R16 2.04508 0.00012 0.00000 0.00118 0.00118 2.04626 R17 2.61151 -0.00029 0.00000 -0.00010 -0.00011 2.61140 R18 2.04695 -0.00008 0.00000 -0.00094 -0.00094 2.04601 R19 2.04784 -0.00004 0.00000 -0.00076 -0.00076 2.04708 A1 1.98012 -0.00003 0.00000 -0.00203 -0.00205 1.97807 A2 2.12624 -0.00001 0.00000 -0.00082 -0.00086 2.12538 A3 1.51790 0.00002 0.00000 0.00650 0.00649 1.52439 A4 2.11299 0.00000 0.00000 -0.00206 -0.00209 2.11090 A5 1.78087 0.00005 0.00000 0.00291 0.00292 1.78380 A6 1.74039 0.00003 0.00000 0.00365 0.00366 1.74405 A7 1.42835 0.00000 0.00000 -0.00899 -0.00898 1.41938 A8 2.09699 0.00002 0.00000 -0.00018 -0.00018 2.09680 A9 2.10720 -0.00004 0.00000 -0.00051 -0.00050 2.10670 A10 2.06526 0.00002 0.00000 0.00040 0.00039 2.06565 A11 2.10610 0.00006 0.00000 0.00097 0.00098 2.10708 A12 2.06603 -0.00002 0.00000 -0.00053 -0.00054 2.06549 A13 2.09700 -0.00005 0.00000 -0.00037 -0.00038 2.09662 A14 2.11044 -0.00005 0.00000 0.00062 0.00061 2.11105 A15 2.12335 0.00008 0.00000 0.00218 0.00217 2.12552 A16 1.74706 0.00008 0.00000 -0.00271 -0.00271 1.74435 A17 1.97838 -0.00002 0.00000 0.00048 0.00046 1.97885 A18 1.78152 -0.00002 0.00000 -0.00079 -0.00078 1.78073 A19 1.41419 0.00009 0.00000 0.00818 0.00818 1.42237 A20 1.56673 0.00006 0.00000 0.00576 0.00579 1.57252 A21 1.55740 0.00002 0.00000 0.00758 0.00759 1.56499 A22 1.91661 0.00000 0.00000 0.00158 0.00155 1.91816 A23 1.99532 0.00000 0.00000 -0.00205 -0.00211 1.99321 A24 2.10743 -0.00006 0.00000 -0.00209 -0.00212 2.10531 A25 2.11166 0.00003 0.00000 -0.00170 -0.00173 2.10993 A26 1.39310 -0.00003 0.00000 -0.01008 -0.01008 1.38302 A27 1.91911 -0.00005 0.00000 -0.00145 -0.00147 1.91764 A28 1.56565 0.00001 0.00000 -0.00076 -0.00077 1.56488 A29 1.57629 0.00005 0.00000 -0.00655 -0.00653 1.56976 A30 1.71902 0.00000 0.00000 0.00370 0.00368 1.72270 A31 2.04920 0.00001 0.00000 -0.00894 -0.00894 2.04027 A32 2.10840 0.00005 0.00000 0.00168 0.00168 2.11008 A33 2.10446 -0.00001 0.00000 0.00156 0.00154 2.10601 A34 1.99345 -0.00004 0.00000 0.00031 0.00029 1.99374 D1 1.38231 0.00006 0.00000 0.00366 0.00366 1.38597 D2 -2.13225 -0.00006 0.00000 -0.01054 -0.01052 -2.14277 D3 -0.39461 -0.00001 0.00000 -0.00225 -0.00224 -0.39685 D4 -2.74553 0.00004 0.00000 0.00562 0.00561 -2.73992 D5 0.57634 0.00004 0.00000 0.00747 0.00747 0.58381 D6 -0.00484 -0.00009 0.00000 -0.00961 -0.00960 -0.01444 D7 -2.96615 -0.00009 0.00000 -0.00776 -0.00775 -2.97390 D8 1.92369 0.00000 0.00000 -0.00427 -0.00426 1.91944 D9 -1.03762 0.00000 0.00000 -0.00242 -0.00240 -1.04002 D10 2.91880 -0.00003 0.00000 0.00702 0.00703 2.92583 D11 0.92337 -0.00003 0.00000 0.00925 0.00925 0.93262 D12 -1.22083 -0.00006 0.00000 0.00757 0.00757 -1.21326 D13 0.94061 -0.00001 0.00000 0.00764 0.00764 0.94825 D14 -1.05482 -0.00001 0.00000 0.00986 0.00986 -1.04495 D15 3.08416 -0.00004 0.00000 0.00818 0.00818 3.09234 D16 -1.23890 -0.00004 0.00000 0.00744 0.00745 -1.23145 D17 3.04886 -0.00004 0.00000 0.00967 0.00967 3.05854 D18 0.90466 -0.00007 0.00000 0.00799 0.00799 0.91265 D19 0.87218 -0.00004 0.00000 0.00226 0.00223 0.87440 D20 0.00336 0.00000 0.00000 -0.00575 -0.00574 -0.00238 D21 2.96588 -0.00002 0.00000 -0.00537 -0.00537 2.96051 D22 -2.96116 0.00000 0.00000 -0.00387 -0.00386 -2.96502 D23 0.00136 -0.00002 0.00000 -0.00349 -0.00349 -0.00213 D24 2.97750 -0.00003 0.00000 -0.00616 -0.00617 2.97133 D25 -0.58635 -0.00002 0.00000 0.00325 0.00325 -0.58310 D26 1.04450 -0.00004 0.00000 -0.00352 -0.00353 1.04097 D27 0.01815 -0.00001 0.00000 -0.00653 -0.00653 0.01162 D28 2.73748 0.00000 0.00000 0.00287 0.00288 2.74037 D29 -1.91485 -0.00002 0.00000 -0.00389 -0.00390 -1.91874 D30 2.15036 0.00001 0.00000 -0.00962 -0.00964 2.14073 D31 -1.38422 0.00002 0.00000 -0.00088 -0.00088 -1.38510 D32 -0.91383 0.00000 0.00000 0.00921 0.00920 -0.90464 D33 -3.05855 -0.00005 0.00000 0.00803 0.00803 -3.05052 D34 1.23120 -0.00001 0.00000 0.00770 0.00771 1.23890 D35 -3.09336 0.00003 0.00000 0.00987 0.00986 -3.08350 D36 1.04511 -0.00001 0.00000 0.00869 0.00869 1.05380 D37 -0.94833 0.00003 0.00000 0.00836 0.00837 -0.93996 D38 2.14838 0.00003 0.00000 0.00891 0.00893 2.15731 D39 -0.39763 0.00001 0.00000 -0.00242 -0.00242 -0.40005 D40 -1.95791 -0.00007 0.00000 -0.01221 -0.01221 -1.97012 D41 1.57096 0.00003 0.00000 0.00394 0.00392 1.57488 D42 0.00505 -0.00003 0.00000 -0.00990 -0.00989 -0.00484 D43 0.46197 -0.00005 0.00000 -0.00909 -0.00911 0.45286 D44 1.78753 -0.00002 0.00000 -0.01102 -0.01103 1.77649 D45 -1.78893 -0.00006 0.00000 -0.00140 -0.00140 -1.79033 D46 1.78670 0.00002 0.00000 -0.00257 -0.00256 1.78414 D47 2.24362 0.00001 0.00000 -0.00175 -0.00178 2.24184 D48 -2.71401 0.00003 0.00000 -0.00368 -0.00370 -2.71771 D49 -0.00728 0.00000 0.00000 0.00593 0.00594 -0.00134 D50 -1.76688 -0.00007 0.00000 -0.01974 -0.01972 -1.78660 D51 -1.30996 -0.00009 0.00000 -0.01893 -0.01893 -1.32889 D52 0.01559 -0.00007 0.00000 -0.02086 -0.02086 -0.00526 D53 2.72232 -0.00010 0.00000 -0.01124 -0.01122 2.71110 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.019087 0.001800 NO RMS Displacement 0.005346 0.001200 NO Predicted change in Energy=-1.006039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802715 -1.229359 0.485206 2 1 0 -0.402861 -0.982491 1.463695 3 1 0 -1.021883 -2.282026 0.364927 4 6 0 -1.414233 -0.281811 -0.310097 5 1 0 -2.119467 -0.588206 -1.082175 6 6 0 -0.982791 1.061362 -0.291578 7 6 0 0.057715 1.456477 0.524054 8 1 0 0.495000 2.441608 0.430409 9 1 0 -1.370089 1.739665 -1.051398 10 1 0 0.229690 0.999245 1.493380 11 6 0 1.175621 -1.098274 -0.247522 12 1 0 0.864412 -1.561588 -1.176040 13 1 0 1.496885 -1.799384 0.512586 14 6 0 1.599653 0.216753 -0.224459 15 1 0 2.258128 0.574988 0.556774 16 1 0 1.628567 0.803969 -1.134300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085480 0.000000 3 H 1.081948 1.810876 0.000000 4 C 1.379967 2.158741 2.147198 0.000000 5 H 2.145134 3.095747 2.483510 1.089651 0.000000 6 C 2.425536 2.755837 3.407459 1.410886 2.153637 7 C 2.820561 2.653982 3.894517 2.425713 3.391287 8 H 3.893977 3.687585 4.961647 3.407422 4.278214 9 H 3.390895 3.830320 4.277993 2.153565 2.445710 10 H 2.654986 2.080452 3.688710 2.756105 3.830408 11 C 2.113738 2.330938 2.570095 2.716223 3.437211 12 H 2.376853 2.984885 2.540024 2.753164 3.140035 13 H 2.369354 2.276171 2.568840 3.384441 4.133790 14 C 2.892445 2.880645 3.669295 3.056045 3.900704 15 H 3.553808 3.213893 4.354056 3.869342 4.816899 16 H 3.559263 3.750695 4.335427 3.334195 3.998578 6 7 8 9 10 6 C 0.000000 7 C 1.379864 0.000000 8 H 2.147139 1.081882 0.000000 9 H 1.089688 2.144964 2.483351 0.000000 10 H 2.158713 1.085462 1.811272 3.095708 0.000000 11 C 3.053639 2.893405 3.667914 3.896248 2.885327 12 H 3.327807 3.556656 4.329286 3.988334 3.753205 13 H 3.870316 3.559771 4.358502 4.815647 3.224913 14 C 2.717883 2.115363 2.568870 3.438381 2.332395 15 H 3.385235 2.370635 2.570771 4.136019 2.274156 16 H 2.756015 2.375601 2.532815 3.142346 2.983235 11 12 13 14 15 11 C 0.000000 12 H 1.083354 0.000000 13 H 1.082835 1.818799 0.000000 14 C 1.381894 2.146761 2.149094 0.000000 15 H 2.149074 3.083836 2.493809 1.082704 0.000000 16 H 2.147105 2.486269 3.083345 1.083268 1.818932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380867 -1.409267 0.510302 2 1 0 -0.062806 -1.038622 1.479697 3 1 0 -0.270860 -2.480329 0.403842 4 6 0 -1.261641 -0.703940 -0.284089 5 1 0 -1.849872 -1.221213 -1.041554 6 6 0 -1.259123 0.706943 -0.285654 7 6 0 -0.377990 1.411292 0.509028 8 1 0 -0.262381 2.481307 0.398702 9 1 0 -1.843962 1.224487 -1.045610 10 1 0 -0.062876 1.041830 1.479816 11 6 0 1.454414 -0.693248 -0.255825 12 1 0 1.287272 -1.242402 -1.174601 13 1 0 1.983297 -1.252593 0.505718 14 6 0 1.458495 0.688635 -0.252451 15 1 0 1.986530 1.241199 0.514426 16 1 0 1.295928 1.243844 -1.168303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994720 3.8661639 2.4555177 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 144.0477781765 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_Q1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.000925 -0.000006 -0.023316 Ang= 2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861352525 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 -0.000056111 0.000076228 -0.000008965 2 1 -0.000041632 0.000031148 0.000075209 3 1 0.000086511 0.000003126 -0.000071365 4 6 0.000051154 -0.000171045 0.000056749 5 1 0.000000204 -0.000008979 -0.000002878 6 6 0.000088953 0.000160010 0.000063996 7 6 0.000042125 -0.000078256 -0.000114229 8 1 -0.000013903 0.000024223 0.000023963 9 1 -0.000019442 0.000009461 0.000015580 10 1 -0.000044869 0.000004995 0.000042360 11 6 0.000060186 0.000006005 -0.000060387 12 1 0.000038583 -0.000030300 -0.000013142 13 1 -0.000068877 0.000014293 0.000020798 14 6 -0.000224524 -0.000022155 0.000015211 15 1 0.000053530 0.000001246 -0.000013830 16 1 0.000048110 -0.000020000 -0.000029070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224524 RMS 0.000064974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117457 RMS 0.000027815 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08144 0.00193 0.00560 0.00670 0.00781 Eigenvalues --- 0.01043 0.01223 0.01558 0.01699 0.01800 Eigenvalues --- 0.02009 0.02238 0.02480 0.02529 0.02686 Eigenvalues --- 0.02881 0.03512 0.03852 0.04340 0.04345 Eigenvalues --- 0.04784 0.05374 0.06241 0.06524 0.08159 Eigenvalues --- 0.10733 0.10959 0.12081 0.22230 0.22629 Eigenvalues --- 0.24624 0.24901 0.26411 0.26993 0.27071 Eigenvalues --- 0.27285 0.27455 0.27698 0.39463 0.60235 Eigenvalues --- 0.62106 0.68934 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D28 A19 1 0.53524 0.50413 0.20020 0.18134 0.17263 D53 D48 D5 R13 R7 1 0.16785 -0.16172 -0.15569 0.13812 0.13434 RFO step: Lambda0=1.193601649D-08 Lambda=-2.15383520D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164144 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05126 0.00003 0.00000 0.00024 0.00024 2.05150 R2 2.04458 -0.00001 0.00000 -0.00008 -0.00008 2.04450 R3 2.60776 -0.00010 0.00000 -0.00022 -0.00022 2.60754 R4 3.99439 -0.00004 0.00000 0.00065 0.00065 3.99503 R5 4.30134 0.00001 0.00000 -0.00046 -0.00046 4.30088 R6 2.05914 0.00000 0.00000 0.00002 0.00002 2.05916 R7 2.66619 0.00012 0.00000 0.00035 0.00035 2.66654 R8 2.60757 -0.00010 0.00000 -0.00008 -0.00008 2.60749 R9 2.05921 0.00000 0.00000 -0.00004 -0.00004 2.05917 R10 2.04446 0.00001 0.00000 0.00002 0.00002 2.04448 R11 2.05123 0.00001 0.00000 0.00014 0.00014 2.05137 R12 3.99746 -0.00002 0.00000 -0.00018 -0.00018 3.99728 R13 4.40759 0.00001 0.00000 0.00029 0.00029 4.40788 R14 4.29753 0.00001 0.00000 -0.00040 -0.00040 4.29713 R15 2.04724 0.00001 0.00000 -0.00003 -0.00003 2.04721 R16 2.04626 -0.00001 0.00000 -0.00013 -0.00013 2.04613 R17 2.61140 -0.00006 0.00000 -0.00014 -0.00014 2.61126 R18 2.04601 0.00003 0.00000 0.00013 0.00013 2.04615 R19 2.04708 0.00001 0.00000 0.00007 0.00007 2.04715 A1 1.97807 0.00001 0.00000 0.00066 0.00066 1.97873 A2 2.12538 -0.00001 0.00000 -0.00036 -0.00036 2.12502 A3 1.52439 0.00005 0.00000 0.00172 0.00172 1.52611 A4 2.11090 0.00001 0.00000 0.00034 0.00033 2.11124 A5 1.78380 -0.00006 0.00000 -0.00286 -0.00286 1.78094 A6 1.74405 -0.00001 0.00000 -0.00043 -0.00043 1.74362 A7 1.41938 -0.00005 0.00000 -0.00088 -0.00088 1.41850 A8 2.09680 -0.00001 0.00000 0.00005 0.00005 2.09685 A9 2.10670 0.00001 0.00000 0.00009 0.00009 2.10679 A10 2.06565 0.00000 0.00000 -0.00013 -0.00013 2.06552 A11 2.10708 -0.00002 0.00000 -0.00027 -0.00027 2.10682 A12 2.06549 0.00001 0.00000 0.00004 0.00004 2.06553 A13 2.09662 0.00001 0.00000 0.00025 0.00025 2.09687 A14 2.11105 0.00000 0.00000 0.00020 0.00020 2.11125 A15 2.12552 -0.00002 0.00000 -0.00032 -0.00031 2.12520 A16 1.74435 -0.00001 0.00000 -0.00070 -0.00070 1.74365 A17 1.97885 0.00001 0.00000 -0.00011 -0.00011 1.97874 A18 1.78073 0.00003 0.00000 0.00109 0.00109 1.78182 A19 1.42237 -0.00002 0.00000 -0.00122 -0.00122 1.42115 A20 1.57252 0.00002 0.00000 0.00022 0.00022 1.57274 A21 1.56499 -0.00002 0.00000 -0.00141 -0.00141 1.56358 A22 1.91816 -0.00001 0.00000 -0.00060 -0.00060 1.91756 A23 1.99321 0.00000 0.00000 0.00012 0.00012 1.99333 A24 2.10531 0.00000 0.00000 0.00034 0.00034 2.10566 A25 2.10993 0.00000 0.00000 0.00026 0.00026 2.11019 A26 1.38302 0.00003 0.00000 0.00220 0.00220 1.38522 A27 1.91764 0.00003 0.00000 0.00054 0.00054 1.91819 A28 1.56488 -0.00001 0.00000 -0.00142 -0.00142 1.56346 A29 1.56976 0.00002 0.00000 0.00158 0.00158 1.57134 A30 1.72270 0.00001 0.00000 -0.00076 -0.00076 1.72193 A31 2.04027 0.00002 0.00000 0.00185 0.00185 2.04212 A32 2.11008 -0.00002 0.00000 -0.00002 -0.00002 2.11006 A33 2.10601 0.00000 0.00000 -0.00016 -0.00016 2.10585 A34 1.99374 0.00000 0.00000 -0.00013 -0.00013 1.99361 D1 1.38597 -0.00004 0.00000 -0.00175 -0.00175 1.38422 D2 -2.14277 -0.00001 0.00000 0.00006 0.00006 -2.14271 D3 -0.39685 0.00000 0.00000 0.00059 0.00059 -0.39625 D4 -2.73992 0.00002 0.00000 0.00001 0.00001 -2.73991 D5 0.58381 0.00002 0.00000 0.00000 0.00000 0.58380 D6 -0.01444 0.00005 0.00000 0.00201 0.00201 -0.01243 D7 -2.97390 0.00005 0.00000 0.00199 0.00199 -2.97190 D8 1.91944 -0.00003 0.00000 -0.00170 -0.00170 1.91774 D9 -1.04002 -0.00002 0.00000 -0.00171 -0.00171 -1.04173 D10 2.92583 0.00000 0.00000 -0.00201 -0.00201 2.92381 D11 0.93262 0.00000 0.00000 -0.00214 -0.00214 0.93049 D12 -1.21326 0.00001 0.00000 -0.00168 -0.00168 -1.21495 D13 0.94825 -0.00002 0.00000 -0.00294 -0.00294 0.94531 D14 -1.04495 -0.00001 0.00000 -0.00306 -0.00306 -1.04801 D15 3.09234 -0.00001 0.00000 -0.00261 -0.00261 3.08974 D16 -1.23145 -0.00001 0.00000 -0.00209 -0.00209 -1.23354 D17 3.05854 0.00000 0.00000 -0.00222 -0.00222 3.05632 D18 0.91265 0.00000 0.00000 -0.00176 -0.00177 0.91088 D19 0.87440 -0.00001 0.00000 -0.00183 -0.00183 0.87258 D20 -0.00238 0.00002 0.00000 0.00233 0.00233 -0.00005 D21 2.96051 0.00001 0.00000 0.00247 0.00247 2.96298 D22 -2.96502 0.00003 0.00000 0.00230 0.00230 -2.96272 D23 -0.00213 0.00002 0.00000 0.00243 0.00243 0.00030 D24 2.97133 0.00000 0.00000 0.00030 0.00030 2.97163 D25 -0.58310 -0.00003 0.00000 -0.00038 -0.00038 -0.58348 D26 1.04097 -0.00002 0.00000 -0.00063 -0.00063 1.04034 D27 0.01162 0.00001 0.00000 0.00019 0.00019 0.01180 D28 2.74037 -0.00002 0.00000 -0.00049 -0.00049 2.73988 D29 -1.91874 -0.00001 0.00000 -0.00075 -0.00075 -1.91949 D30 2.14073 0.00000 0.00000 0.00021 0.00021 2.14094 D31 -1.38510 -0.00002 0.00000 -0.00035 -0.00035 -1.38545 D32 -0.90464 -0.00002 0.00000 -0.00268 -0.00268 -0.90732 D33 -3.05052 0.00000 0.00000 -0.00218 -0.00218 -3.05271 D34 1.23890 0.00000 0.00000 -0.00205 -0.00205 1.23686 D35 -3.08350 -0.00002 0.00000 -0.00303 -0.00303 -3.08652 D36 1.05380 -0.00001 0.00000 -0.00252 -0.00252 1.05128 D37 -0.93996 -0.00001 0.00000 -0.00239 -0.00239 -0.94234 D38 2.15731 -0.00002 0.00000 -0.00298 -0.00298 2.15433 D39 -0.40005 0.00000 0.00000 0.00072 0.00072 -0.39933 D40 -1.97012 -0.00001 0.00000 0.00111 0.00111 -1.96901 D41 1.57488 -0.00003 0.00000 -0.00084 -0.00084 1.57404 D42 -0.00484 0.00000 0.00000 0.00285 0.00285 -0.00199 D43 0.45286 0.00000 0.00000 0.00226 0.00226 0.45512 D44 1.77649 0.00001 0.00000 0.00142 0.00142 1.77791 D45 -1.79033 -0.00004 0.00000 0.00055 0.00055 -1.78978 D46 1.78414 0.00002 0.00000 0.00289 0.00289 1.78703 D47 2.24184 0.00002 0.00000 0.00230 0.00230 2.24414 D48 -2.71771 0.00002 0.00000 0.00146 0.00146 -2.71625 D49 -0.00134 -0.00002 0.00000 0.00059 0.00059 -0.00075 D50 -1.78660 0.00003 0.00000 0.00491 0.00491 -1.78169 D51 -1.32889 0.00003 0.00000 0.00432 0.00432 -1.32457 D52 -0.00526 0.00004 0.00000 0.00348 0.00348 -0.00178 D53 2.71110 -0.00001 0.00000 0.00261 0.00261 2.71372 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004997 0.001800 NO RMS Displacement 0.001642 0.001200 NO Predicted change in Energy=-1.070946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803006 -1.229107 0.485293 2 1 0 -0.404989 -0.982104 1.464639 3 1 0 -1.019938 -2.281987 0.363230 4 6 0 -1.413481 -0.281538 -0.310582 5 1 0 -2.117296 -0.587828 -1.084012 6 6 0 -0.982629 1.062001 -0.290829 7 6 0 0.058115 1.456380 0.524787 8 1 0 0.495026 2.441819 0.432522 9 1 0 -1.370724 1.740987 -1.049598 10 1 0 0.230215 0.997978 1.493622 11 6 0 1.175861 -1.098767 -0.247121 12 1 0 0.865418 -1.564233 -1.174798 13 1 0 1.495724 -1.798007 0.515200 14 6 0 1.598721 0.216594 -0.226092 15 1 0 2.257643 0.576393 0.554142 16 1 0 1.626971 0.802344 -1.136941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085609 0.000000 3 H 1.081903 1.811341 0.000000 4 C 1.379849 2.158531 2.147253 0.000000 5 H 2.145068 3.095653 2.483723 1.089662 0.000000 6 C 2.425656 2.755667 3.407556 1.411071 2.153728 7 C 2.820448 2.654052 3.894057 2.425653 3.391081 8 H 3.894017 3.687621 4.961276 3.407533 4.278184 9 H 3.391114 3.830046 4.278253 2.153736 2.445799 10 H 2.654088 2.079676 3.687660 2.755730 3.830115 11 C 2.114080 2.332985 2.567892 2.715987 3.436034 12 H 2.377361 2.986542 2.536783 2.754188 3.139775 13 H 2.368269 2.275926 2.566298 3.383056 4.132303 14 C 2.892129 2.882759 3.667094 3.054281 3.897679 15 H 3.554173 3.216758 4.353082 3.867938 4.814463 16 H 3.558542 3.752511 4.332405 3.331969 3.994360 6 7 8 9 10 6 C 0.000000 7 C 1.379823 0.000000 8 H 2.147230 1.081894 0.000000 9 H 1.089665 2.145057 2.483721 0.000000 10 H 2.158554 1.085538 1.811280 3.095648 0.000000 11 C 3.054490 2.893782 3.668951 3.897854 2.884575 12 H 3.330733 3.558711 4.332334 3.992553 3.753515 13 H 3.869310 3.557786 4.357105 4.815558 3.221235 14 C 2.717033 2.115267 2.569736 3.437956 2.332549 15 H 3.383660 2.369211 2.569324 4.134406 2.273944 16 H 2.755602 2.377059 2.536216 3.142428 2.984805 11 12 13 14 15 11 C 0.000000 12 H 1.083337 0.000000 13 H 1.082766 1.818799 0.000000 14 C 1.381820 2.146886 2.149125 0.000000 15 H 2.149055 3.083797 2.493955 1.082774 0.000000 16 H 2.146975 2.486379 3.083605 1.083304 1.818946 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373016 -1.411349 0.510457 2 1 0 -0.059356 -1.039098 1.480814 3 1 0 -0.254392 -2.481285 0.402382 4 6 0 -1.256687 -0.711082 -0.284990 5 1 0 -1.840200 -1.231452 -1.043996 6 6 0 -1.263266 0.699974 -0.285519 7 6 0 -0.386234 1.409068 0.509411 8 1 0 -0.277416 2.479937 0.400359 9 1 0 -1.851831 1.214319 -1.044735 10 1 0 -0.068842 1.040555 1.479901 11 6 0 1.459006 -0.685017 -0.254704 12 1 0 1.296935 -1.237088 -1.172619 13 1 0 1.989025 -1.239703 0.509354 14 6 0 1.453578 0.696792 -0.253549 15 1 0 1.977910 1.254226 0.512443 16 1 0 1.287884 1.249274 -1.170532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988414 3.8668820 2.4561103 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 144.0503932680 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_Q1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000059 0.000132 -0.002939 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860386809 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 0.000001721 0.000047913 -0.000051273 2 1 -0.000015284 -0.000015291 -0.000008858 3 1 -0.000022495 -0.000003310 0.000004850 4 6 -0.000020600 -0.000052639 0.000038086 5 1 -0.000002693 0.000000259 0.000004625 6 6 0.000046172 0.000059832 0.000067820 7 6 -0.000070292 -0.000056235 -0.000062688 8 1 0.000002227 -0.000005285 -0.000005750 9 1 0.000008654 -0.000002904 -0.000004807 10 1 -0.000013084 0.000015819 0.000016444 11 6 -0.000008082 0.000092167 0.000020848 12 1 0.000028982 -0.000008349 -0.000007617 13 1 0.000028210 -0.000011707 0.000005088 14 6 -0.000021193 -0.000047975 0.000010687 15 1 0.000041749 -0.000006299 -0.000027829 16 1 0.000016009 -0.000005995 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092167 RMS 0.000032446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076677 RMS 0.000014390 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08201 0.00020 0.00577 0.00704 0.00782 Eigenvalues --- 0.01060 0.01247 0.01562 0.01739 0.01873 Eigenvalues --- 0.02010 0.02279 0.02523 0.02533 0.02686 Eigenvalues --- 0.02911 0.03514 0.03853 0.04336 0.04343 Eigenvalues --- 0.04782 0.05382 0.06241 0.06533 0.08187 Eigenvalues --- 0.10731 0.10961 0.12089 0.22232 0.22628 Eigenvalues --- 0.24624 0.24901 0.26411 0.26993 0.27071 Eigenvalues --- 0.27284 0.27455 0.27698 0.39441 0.60223 Eigenvalues --- 0.62106 0.68955 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D28 A19 1 0.53573 0.50334 0.19983 0.18093 0.17140 D53 D48 D5 R13 R7 1 0.17119 -0.15998 -0.15510 0.13844 0.13492 RFO step: Lambda0=1.079794809D-08 Lambda=-2.58653951D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00980023 RMS(Int)= 0.00008816 Iteration 2 RMS(Cart)= 0.00007782 RMS(Int)= 0.00003133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05150 -0.00001 0.00000 -0.00100 -0.00098 2.05052 R2 2.04450 0.00001 0.00000 -0.00011 -0.00011 2.04439 R3 2.60754 -0.00005 0.00000 -0.00084 -0.00084 2.60670 R4 3.99503 0.00003 0.00000 0.01398 0.01394 4.00897 R5 4.30088 0.00001 0.00000 -0.01228 -0.01226 4.28862 R6 2.05916 0.00000 0.00000 0.00012 0.00012 2.05928 R7 2.66654 0.00002 0.00000 0.00016 0.00019 2.66672 R8 2.60749 -0.00008 0.00000 0.00061 0.00064 2.60812 R9 2.05917 0.00000 0.00000 -0.00015 -0.00015 2.05902 R10 2.04448 0.00000 0.00000 0.00030 0.00030 2.04478 R11 2.05137 0.00000 0.00000 0.00037 0.00040 2.05177 R12 3.99728 0.00002 0.00000 -0.01284 -0.01286 3.98441 R13 4.40788 0.00000 0.00000 0.00100 0.00095 4.40883 R14 4.29713 0.00002 0.00000 0.01724 0.01728 4.31441 R15 2.04721 0.00000 0.00000 -0.00054 -0.00054 2.04667 R16 2.04613 0.00001 0.00000 -0.00001 -0.00001 2.04612 R17 2.61126 -0.00006 0.00000 -0.00013 -0.00016 2.61110 R18 2.04615 -0.00001 0.00000 0.00036 0.00037 2.04652 R19 2.04715 0.00000 0.00000 0.00046 0.00046 2.04761 A1 1.97873 0.00000 0.00000 0.00028 0.00029 1.97901 A2 2.12502 0.00000 0.00000 0.00136 0.00135 2.12637 A3 1.52611 -0.00001 0.00000 -0.00809 -0.00812 1.51799 A4 2.11124 -0.00001 0.00000 -0.00028 -0.00028 2.11096 A5 1.78094 0.00001 0.00000 0.00207 0.00208 1.78302 A6 1.74362 0.00002 0.00000 0.00220 0.00220 1.74581 A7 1.41850 0.00002 0.00000 0.01527 0.01528 1.43377 A8 2.09685 0.00001 0.00000 -0.00004 -0.00002 2.09683 A9 2.10679 -0.00001 0.00000 0.00041 0.00038 2.10717 A10 2.06552 0.00001 0.00000 -0.00039 -0.00038 2.06514 A11 2.10682 0.00000 0.00000 -0.00052 -0.00053 2.10628 A12 2.06553 0.00000 0.00000 0.00027 0.00026 2.06579 A13 2.09687 0.00000 0.00000 0.00006 0.00006 2.09693 A14 2.11125 -0.00001 0.00000 -0.00051 -0.00051 2.11074 A15 2.12520 0.00001 0.00000 -0.00094 -0.00095 2.12426 A16 1.74365 0.00003 0.00000 0.00194 0.00193 1.74559 A17 1.97874 -0.00001 0.00000 -0.00074 -0.00075 1.97799 A18 1.78182 -0.00001 0.00000 -0.00281 -0.00280 1.77901 A19 1.42115 0.00001 0.00000 -0.01285 -0.01285 1.40830 A20 1.57274 0.00001 0.00000 -0.00934 -0.00927 1.56347 A21 1.56358 0.00000 0.00000 0.00332 0.00331 1.56690 A22 1.91756 0.00001 0.00000 0.00201 0.00190 1.91947 A23 1.99333 0.00000 0.00000 0.00088 0.00086 1.99419 A24 2.10566 -0.00001 0.00000 0.00138 0.00136 2.10702 A25 2.11019 0.00000 0.00000 -0.00069 -0.00065 2.10954 A26 1.38522 -0.00001 0.00000 0.00401 0.00394 1.38916 A27 1.91819 -0.00001 0.00000 -0.00210 -0.00220 1.91599 A28 1.56346 0.00001 0.00000 0.00095 0.00095 1.56441 A29 1.57134 0.00001 0.00000 0.00782 0.00789 1.57923 A30 1.72193 0.00000 0.00000 -0.00970 -0.00975 1.71218 A31 2.04212 0.00001 0.00000 0.00988 0.00988 2.05200 A32 2.11006 0.00001 0.00000 0.00019 0.00022 2.11028 A33 2.10585 0.00000 0.00000 -0.00139 -0.00139 2.10446 A34 1.99361 -0.00001 0.00000 -0.00145 -0.00148 1.99214 D1 1.38422 0.00001 0.00000 0.00484 0.00487 1.38910 D2 -2.14271 -0.00001 0.00000 0.00842 0.00847 -2.13424 D3 -0.39625 0.00000 0.00000 0.00607 0.00610 -0.39015 D4 -2.73991 0.00001 0.00000 -0.00048 -0.00050 -2.74041 D5 0.58380 0.00002 0.00000 -0.00032 -0.00032 0.58348 D6 -0.01243 -0.00001 0.00000 0.00352 0.00352 -0.00891 D7 -2.97190 -0.00001 0.00000 0.00367 0.00370 -2.96820 D8 1.91774 0.00001 0.00000 0.00751 0.00754 1.92528 D9 -1.04173 0.00002 0.00000 0.00767 0.00772 -1.03402 D10 2.92381 0.00000 0.00000 -0.01926 -0.01926 2.90455 D11 0.93049 0.00000 0.00000 -0.02019 -0.02017 0.91032 D12 -1.21495 -0.00001 0.00000 -0.02131 -0.02132 -1.23627 D13 0.94531 0.00000 0.00000 -0.01791 -0.01791 0.92740 D14 -1.04801 0.00000 0.00000 -0.01884 -0.01882 -1.06683 D15 3.08974 0.00000 0.00000 -0.01996 -0.01997 3.06977 D16 -1.23354 0.00000 0.00000 -0.01918 -0.01921 -1.25275 D17 3.05632 0.00000 0.00000 -0.02012 -0.02012 3.03620 D18 0.91088 -0.00001 0.00000 -0.02124 -0.02127 0.88962 D19 0.87258 0.00000 0.00000 -0.01445 -0.01449 0.85808 D20 -0.00005 0.00000 0.00000 0.00272 0.00271 0.00266 D21 2.96298 -0.00001 0.00000 0.00145 0.00142 2.96440 D22 -2.96272 0.00000 0.00000 0.00283 0.00285 -2.95987 D23 0.00030 0.00000 0.00000 0.00157 0.00156 0.00187 D24 2.97163 0.00000 0.00000 0.00232 0.00229 2.97392 D25 -0.58348 -0.00001 0.00000 -0.00423 -0.00425 -0.58773 D26 1.04034 0.00000 0.00000 0.00464 0.00460 1.04494 D27 0.01180 0.00001 0.00000 0.00359 0.00358 0.01538 D28 2.73988 -0.00001 0.00000 -0.00296 -0.00296 2.73692 D29 -1.91949 0.00000 0.00000 0.00591 0.00589 -1.91360 D30 2.14094 0.00002 0.00000 0.01141 0.01134 2.15228 D31 -1.38545 0.00001 0.00000 0.00537 0.00532 -1.38013 D32 -0.90732 0.00001 0.00000 -0.01900 -0.01900 -0.92632 D33 -3.05271 -0.00001 0.00000 -0.01913 -0.01914 -3.07185 D34 1.23686 0.00000 0.00000 -0.01762 -0.01762 1.21923 D35 -3.08652 0.00001 0.00000 -0.01816 -0.01816 -3.10469 D36 1.05128 0.00000 0.00000 -0.01830 -0.01831 1.03297 D37 -0.94234 0.00000 0.00000 -0.01679 -0.01679 -0.95914 D38 2.15433 0.00001 0.00000 -0.01775 -0.01770 2.13663 D39 -0.39933 0.00000 0.00000 0.00582 0.00590 -0.39343 D40 -1.96901 0.00000 0.00000 0.01458 0.01459 -1.95443 D41 1.57404 0.00001 0.00000 0.01019 0.01016 1.58420 D42 -0.00199 0.00000 0.00000 0.02288 0.02288 0.02089 D43 0.45512 0.00000 0.00000 0.01891 0.01885 0.47397 D44 1.77791 0.00001 0.00000 0.02273 0.02268 1.80059 D45 -1.78978 0.00000 0.00000 0.01511 0.01511 -1.77467 D46 1.78703 0.00001 0.00000 0.01313 0.01314 1.80017 D47 2.24414 0.00001 0.00000 0.00915 0.00911 2.25325 D48 -2.71625 0.00002 0.00000 0.01298 0.01294 -2.70332 D49 -0.00075 0.00000 0.00000 0.00536 0.00536 0.00461 D50 -1.78169 -0.00001 0.00000 0.01764 0.01770 -1.76399 D51 -1.32457 0.00000 0.00000 0.01366 0.01367 -1.31091 D52 -0.00178 0.00001 0.00000 0.01749 0.01749 0.01571 D53 2.71372 -0.00001 0.00000 0.00987 0.00992 2.72364 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.035613 0.001800 NO RMS Displacement 0.009801 0.001200 NO Predicted change in Energy=-1.298009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809863 -1.231535 0.480388 2 1 0 -0.411351 -0.990582 1.460462 3 1 0 -1.027604 -2.283439 0.352057 4 6 0 -1.416550 -0.279642 -0.312451 5 1 0 -2.120618 -0.581125 -1.087622 6 6 0 -0.981857 1.062687 -0.288115 7 6 0 0.061832 1.450274 0.527562 8 1 0 0.500055 2.435718 0.439815 9 1 0 -1.368332 1.745673 -1.044000 10 1 0 0.231074 0.989082 1.495816 11 6 0 1.181483 -1.096465 -0.238551 12 1 0 0.872903 -1.575140 -1.159771 13 1 0 1.502536 -1.783772 0.534046 14 6 0 1.597182 0.221243 -0.232564 15 1 0 2.264171 0.590682 0.536503 16 1 0 1.616569 0.797268 -1.150114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085088 0.000000 3 H 1.081842 1.811025 0.000000 4 C 1.379406 2.158490 2.146637 0.000000 5 H 2.144707 3.095478 2.482988 1.089723 0.000000 6 C 2.425620 2.756613 3.407121 1.411169 2.153627 7 C 2.820315 2.655557 3.893365 2.425664 3.390943 8 H 3.894390 3.689433 4.961037 3.407706 4.278123 9 H 3.391078 3.830827 4.277711 2.153924 2.445777 10 H 2.654389 2.081593 3.688069 2.755749 3.830165 11 C 2.121456 2.331304 2.576391 2.724415 3.448242 12 H 2.374844 2.976010 2.529671 2.763668 3.155066 13 H 2.378032 2.269441 2.585420 3.391169 4.147700 14 C 2.900470 2.892933 3.674876 3.056116 3.898327 15 H 3.573976 3.242300 4.373828 3.876324 4.820507 16 H 3.558390 3.758187 4.328847 3.325841 3.983772 6 7 8 9 10 6 C 0.000000 7 C 1.380159 0.000000 8 H 2.147361 1.082053 0.000000 9 H 1.089585 2.145330 2.483695 0.000000 10 H 2.158479 1.085752 1.811146 3.095351 0.000000 11 C 3.056867 2.885555 3.660717 3.902314 2.874163 12 H 3.340367 3.557817 4.334129 4.008034 3.746908 13 H 3.866586 3.540441 4.337966 4.815506 3.198489 14 C 2.713403 2.108461 2.561187 3.431703 2.333051 15 H 3.382230 2.364164 2.554527 4.126387 2.283086 16 H 2.750510 2.378701 2.541455 3.133746 2.992880 11 12 13 14 15 11 C 0.000000 12 H 1.083050 0.000000 13 H 1.082761 1.819060 0.000000 14 C 1.381737 2.147390 2.148659 0.000000 15 H 2.149276 3.082817 2.493617 1.082970 0.000000 16 H 2.146269 2.486253 3.084017 1.083548 1.818445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433401 -1.400587 0.504322 2 1 0 -0.102903 -1.047546 1.475687 3 1 0 -0.357781 -2.473586 0.388831 4 6 0 -1.286918 -0.660318 -0.287051 5 1 0 -1.892193 -1.152202 -1.048095 6 6 0 -1.234358 0.749862 -0.281599 7 6 0 -0.325301 1.417640 0.513718 8 1 0 -0.173515 2.483982 0.410208 9 1 0 -1.802232 1.291896 -1.037187 10 1 0 -0.024104 1.032542 1.483170 11 6 0 1.436123 -0.737358 -0.247728 12 1 0 1.257719 -1.293845 -1.159589 13 1 0 1.942455 -1.301158 0.525659 14 6 0 1.476883 0.643723 -0.260099 15 1 0 2.027880 1.190804 0.494837 16 1 0 1.326509 1.191346 -1.182906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4013361 3.8626033 2.4538826 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 144.0353179931 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_Q1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.000876 -0.000147 0.019525 Ang= -2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112869234915 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 0.000036367 -0.000060390 0.000028844 2 1 0.000008643 0.000060904 0.000151244 3 1 0.000065179 -0.000009597 0.000019389 4 6 0.000190468 0.000058561 -0.000098113 5 1 -0.000011230 -0.000000330 0.000003946 6 6 0.000070825 -0.000074137 0.000052669 7 6 -0.000080441 0.000155187 0.000000185 8 1 -0.000045886 0.000027918 -0.000012940 9 1 -0.000002321 -0.000001396 -0.000002455 10 1 0.000049316 -0.000029218 -0.000050797 11 6 -0.000024722 -0.000063197 -0.000080721 12 1 -0.000030107 0.000005544 -0.000040929 13 1 -0.000106453 -0.000012307 -0.000067914 14 6 -0.000043747 -0.000067407 0.000007455 15 1 -0.000087392 -0.000012360 0.000077061 16 1 0.000011502 0.000022227 0.000013074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190468 RMS 0.000062964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147285 RMS 0.000040816 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08316 0.00145 0.00532 0.00703 0.00746 Eigenvalues --- 0.01053 0.01256 0.01561 0.01763 0.01882 Eigenvalues --- 0.02018 0.02282 0.02522 0.02542 0.02686 Eigenvalues --- 0.02920 0.03514 0.03854 0.04341 0.04348 Eigenvalues --- 0.04791 0.05381 0.06240 0.06525 0.08217 Eigenvalues --- 0.10732 0.10962 0.12096 0.22235 0.22632 Eigenvalues --- 0.24638 0.24901 0.26411 0.26994 0.27072 Eigenvalues --- 0.27286 0.27453 0.27696 0.39478 0.60180 Eigenvalues --- 0.62107 0.68922 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D28 A19 1 0.54480 0.49578 0.20098 0.18226 0.17297 D53 D48 D5 R13 R7 1 0.17083 -0.15806 -0.15126 0.14236 0.13544 RFO step: Lambda0=1.267113973D-08 Lambda=-1.78888274D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00874170 RMS(Int)= 0.00007008 Iteration 2 RMS(Cart)= 0.00006188 RMS(Int)= 0.00002496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05052 0.00009 0.00000 0.00087 0.00088 2.05140 R2 2.04439 -0.00001 0.00000 0.00015 0.00015 2.04454 R3 2.60670 0.00003 0.00000 0.00071 0.00071 2.60741 R4 4.00897 -0.00015 0.00000 -0.01271 -0.01274 3.99623 R5 4.28862 -0.00001 0.00000 0.01058 0.01060 4.29923 R6 2.05928 0.00000 0.00000 -0.00010 -0.00010 2.05918 R7 2.66672 -0.00004 0.00000 -0.00016 -0.00014 2.66658 R8 2.60812 -0.00011 0.00000 -0.00074 -0.00072 2.60741 R9 2.05902 0.00000 0.00000 0.00016 0.00016 2.05917 R10 2.04478 0.00001 0.00000 -0.00026 -0.00026 2.04453 R11 2.05177 0.00000 0.00000 -0.00039 -0.00037 2.05141 R12 3.98441 0.00001 0.00000 0.01192 0.01190 3.99632 R13 4.40883 0.00001 0.00000 -0.00040 -0.00044 4.40839 R14 4.31441 -0.00004 0.00000 -0.01460 -0.01457 4.29983 R15 2.04667 0.00004 0.00000 0.00053 0.00053 2.04720 R16 2.04612 -0.00003 0.00000 0.00006 0.00006 2.04618 R17 2.61110 0.00002 0.00000 0.00009 0.00007 2.61118 R18 2.04652 0.00003 0.00000 -0.00035 -0.00034 2.04618 R19 2.04761 0.00000 0.00000 -0.00042 -0.00042 2.04719 A1 1.97901 -0.00002 0.00000 -0.00042 -0.00041 1.97860 A2 2.12637 0.00000 0.00000 -0.00112 -0.00113 2.12524 A3 1.51799 0.00009 0.00000 0.00731 0.00729 1.52528 A4 2.11096 0.00004 0.00000 0.00013 0.00013 2.11109 A5 1.78302 -0.00003 0.00000 -0.00158 -0.00157 1.78145 A6 1.74581 -0.00010 0.00000 -0.00178 -0.00178 1.74403 A7 1.43377 -0.00012 0.00000 -0.01361 -0.01360 1.42017 A8 2.09683 -0.00004 0.00000 -0.00001 0.00001 2.09684 A9 2.10717 0.00007 0.00000 -0.00028 -0.00030 2.10686 A10 2.06514 -0.00003 0.00000 0.00030 0.00031 2.06545 A11 2.10628 0.00000 0.00000 0.00056 0.00055 2.10684 A12 2.06579 0.00000 0.00000 -0.00032 -0.00032 2.06547 A13 2.09693 0.00000 0.00000 -0.00008 -0.00008 2.09685 A14 2.11074 0.00001 0.00000 0.00042 0.00042 2.11116 A15 2.12426 -0.00002 0.00000 0.00097 0.00096 2.12522 A16 1.74559 -0.00009 0.00000 -0.00168 -0.00168 1.74391 A17 1.97799 0.00002 0.00000 0.00063 0.00063 1.97862 A18 1.77901 0.00005 0.00000 0.00234 0.00235 1.78136 A19 1.40830 0.00000 0.00000 0.01153 0.01154 1.41984 A20 1.56347 0.00003 0.00000 0.00851 0.00856 1.57203 A21 1.56690 -0.00004 0.00000 -0.00294 -0.00294 1.56395 A22 1.91947 -0.00002 0.00000 -0.00142 -0.00151 1.91796 A23 1.99419 -0.00002 0.00000 -0.00088 -0.00089 1.99330 A24 2.10702 0.00000 0.00000 -0.00127 -0.00128 2.10574 A25 2.10954 0.00003 0.00000 0.00052 0.00055 2.11009 A26 1.38916 0.00005 0.00000 -0.00342 -0.00347 1.38569 A27 1.91599 0.00005 0.00000 0.00193 0.00184 1.91783 A28 1.56441 -0.00003 0.00000 -0.00056 -0.00056 1.56385 A29 1.57923 -0.00004 0.00000 -0.00713 -0.00708 1.57215 A30 1.71218 0.00004 0.00000 0.00879 0.00874 1.72092 A31 2.05200 -0.00004 0.00000 -0.00893 -0.00893 2.04307 A32 2.11028 -0.00001 0.00000 -0.00016 -0.00013 2.11015 A33 2.10446 0.00001 0.00000 0.00128 0.00128 2.10574 A34 1.99214 0.00001 0.00000 0.00118 0.00116 1.99329 D1 1.38910 0.00000 0.00000 -0.00403 -0.00401 1.38509 D2 -2.13424 0.00005 0.00000 -0.00783 -0.00778 -2.14202 D3 -0.39015 -0.00001 0.00000 -0.00544 -0.00542 -0.39558 D4 -2.74041 0.00000 0.00000 0.00088 0.00086 -2.73955 D5 0.58348 -0.00004 0.00000 0.00073 0.00073 0.58421 D6 -0.00891 0.00005 0.00000 -0.00335 -0.00334 -0.01225 D7 -2.96820 0.00001 0.00000 -0.00350 -0.00347 -2.97167 D8 1.92528 -0.00005 0.00000 -0.00651 -0.00649 1.91879 D9 -1.03402 -0.00008 0.00000 -0.00666 -0.00662 -1.04064 D10 2.90455 0.00000 0.00000 0.01686 0.01686 2.92141 D11 0.91032 0.00002 0.00000 0.01778 0.01779 0.92811 D12 -1.23627 0.00001 0.00000 0.01880 0.01880 -1.21747 D13 0.92740 0.00001 0.00000 0.01580 0.01579 0.94320 D14 -1.06683 0.00003 0.00000 0.01671 0.01673 -1.05010 D15 3.06977 0.00001 0.00000 0.01774 0.01774 3.08751 D16 -1.25275 0.00001 0.00000 0.01692 0.01691 -1.23584 D17 3.03620 0.00003 0.00000 0.01784 0.01784 3.05404 D18 0.88962 0.00002 0.00000 0.01886 0.01885 0.90846 D19 0.85808 -0.00001 0.00000 0.01279 0.01275 0.87083 D20 0.00266 0.00002 0.00000 -0.00266 -0.00266 0.00000 D21 2.96440 0.00002 0.00000 -0.00170 -0.00172 2.96267 D22 -2.95987 -0.00002 0.00000 -0.00278 -0.00277 -2.96263 D23 0.00187 -0.00001 0.00000 -0.00182 -0.00183 0.00004 D24 2.97392 -0.00001 0.00000 -0.00223 -0.00226 2.97166 D25 -0.58773 0.00004 0.00000 0.00368 0.00367 -0.58406 D26 1.04494 -0.00001 0.00000 -0.00411 -0.00415 1.04079 D27 0.01538 -0.00001 0.00000 -0.00318 -0.00319 0.01219 D28 2.73692 0.00004 0.00000 0.00273 0.00274 2.73966 D29 -1.91360 -0.00002 0.00000 -0.00507 -0.00508 -1.91868 D30 2.15228 -0.00010 0.00000 -0.01012 -0.01017 2.14211 D31 -1.38013 -0.00005 0.00000 -0.00467 -0.00471 -1.38483 D32 -0.92632 0.00001 0.00000 0.01712 0.01712 -0.90920 D33 -3.07185 0.00002 0.00000 0.01709 0.01708 -3.05477 D34 1.21923 0.00001 0.00000 0.01589 0.01589 1.23512 D35 -3.10469 0.00001 0.00000 0.01645 0.01645 -3.08824 D36 1.03297 0.00002 0.00000 0.01643 0.01642 1.04938 D37 -0.95914 0.00001 0.00000 0.01523 0.01522 -0.94391 D38 2.13663 -0.00001 0.00000 0.01600 0.01603 2.15267 D39 -0.39343 -0.00003 0.00000 -0.00531 -0.00524 -0.39867 D40 -1.95443 -0.00004 0.00000 -0.01332 -0.01332 -1.96774 D41 1.58420 -0.00007 0.00000 -0.00878 -0.00881 1.57539 D42 0.02089 -0.00005 0.00000 -0.02047 -0.02047 0.00042 D43 0.47397 -0.00005 0.00000 -0.01682 -0.01686 0.45711 D44 1.80059 -0.00005 0.00000 -0.01994 -0.01998 1.78062 D45 -1.77467 -0.00004 0.00000 -0.01342 -0.01342 -1.78808 D46 1.80017 -0.00002 0.00000 -0.01131 -0.01130 1.78886 D47 2.25325 -0.00002 0.00000 -0.00766 -0.00769 2.24555 D48 -2.70332 -0.00003 0.00000 -0.01078 -0.01081 -2.71413 D49 0.00461 -0.00002 0.00000 -0.00426 -0.00425 0.00036 D50 -1.76399 0.00000 0.00000 -0.01602 -0.01598 -1.77997 D51 -1.31091 0.00000 0.00000 -0.01237 -0.01237 -1.32328 D52 0.01571 0.00000 0.00000 -0.01548 -0.01548 0.00023 D53 2.72364 0.00001 0.00000 -0.00896 -0.00892 2.71471 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.031694 0.001800 NO RMS Displacement 0.008742 0.001200 NO Predicted change in Energy=-9.020913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803685 -1.229436 0.484631 2 1 0 -0.405701 -0.983356 1.464165 3 1 0 -1.020969 -2.282180 0.361857 4 6 0 -1.413908 -0.281319 -0.310668 5 1 0 -2.117930 -0.587012 -1.084157 6 6 0 -0.982627 1.062099 -0.290435 7 6 0 0.058382 1.455823 0.525085 8 1 0 0.495491 2.441223 0.433069 9 1 0 -1.370459 1.741404 -1.049058 10 1 0 0.230263 0.997337 1.493941 11 6 0 1.176424 -1.098470 -0.246142 12 1 0 0.866575 -1.565419 -1.173264 13 1 0 1.496422 -1.796490 0.517274 14 6 0 1.598664 0.217067 -0.226729 15 1 0 2.258664 0.577840 0.552169 16 1 0 1.626026 0.801815 -1.138277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081922 1.811237 0.000000 4 C 1.379782 2.158557 2.147123 0.000000 5 H 2.145004 3.095603 2.483520 1.089670 0.000000 6 C 2.425671 2.755967 3.407515 1.411093 2.153712 7 C 2.820534 2.654589 3.894138 2.425651 3.391042 8 H 3.894131 3.688231 4.961377 3.407519 4.278102 9 H 3.391066 3.830322 4.278090 2.153721 2.445704 10 H 2.654482 2.080501 3.688147 2.755879 3.830242 11 C 2.114713 2.332707 2.568924 2.716932 3.437531 12 H 2.377240 2.985551 2.536369 2.755646 3.142051 13 H 2.369200 2.275052 2.568523 3.383970 4.134121 14 C 2.893041 2.884028 3.668126 3.054673 3.898051 15 H 3.556514 3.219924 4.355677 3.869164 4.815498 16 H 3.558554 3.753326 4.332206 3.331564 3.993617 6 7 8 9 10 6 C 0.000000 7 C 1.379780 0.000000 8 H 2.147155 1.081917 0.000000 9 H 1.089668 2.145011 2.483590 0.000000 10 H 2.158540 1.085557 1.811243 3.095608 0.000000 11 C 3.054754 2.892960 3.668027 3.898226 2.883664 12 H 3.332084 3.558857 4.332572 3.994349 3.753211 13 H 3.869058 3.556060 4.355131 4.815506 3.219085 14 C 2.716837 2.114759 2.568889 3.437372 2.332820 15 H 3.383853 2.369141 2.568104 4.133806 2.275374 16 H 2.755296 2.377395 2.536709 3.141610 2.985792 11 12 13 14 15 11 C 0.000000 12 H 1.083329 0.000000 13 H 1.082791 1.818797 0.000000 14 C 1.381775 2.146891 2.149048 0.000000 15 H 2.149083 3.083600 2.493927 1.082792 0.000000 16 H 2.146888 2.486320 3.083640 1.083327 1.818791 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379628 -1.410312 0.509646 2 1 0 -0.064079 -1.040407 1.480230 3 1 0 -0.266029 -2.480729 0.400753 4 6 0 -1.260198 -0.705534 -0.285140 5 1 0 -1.846360 -1.222791 -1.044245 6 6 0 -1.260211 0.705559 -0.285054 7 6 0 -0.379643 1.410222 0.509830 8 1 0 -0.265984 2.480648 0.401130 9 1 0 -1.846408 1.222913 -1.044063 10 1 0 -0.064007 1.040093 1.480301 11 6 0 1.456514 -0.690848 -0.253877 12 1 0 1.293055 -1.243342 -1.171283 13 1 0 1.983915 -1.246684 0.511192 14 6 0 1.456411 0.690927 -0.254190 15 1 0 1.983885 1.247242 0.510481 16 1 0 1.292541 1.242978 -1.171787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990740 3.8662417 2.4556738 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 144.0470510861 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_Q1_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.000780 0.000140 -0.017363 Ang= 1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860187421 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 -0.000012588 0.000014362 -0.000008364 2 1 -0.000004385 0.000003185 0.000000696 3 1 0.000003887 -0.000000234 -0.000001673 4 6 0.000003482 -0.000022628 0.000009901 5 1 -0.000000095 -0.000000619 0.000000074 6 6 0.000012942 0.000018051 0.000016377 7 6 -0.000010826 -0.000008318 -0.000014239 8 1 -0.000001624 0.000000717 -0.000001729 9 1 0.000000653 0.000000128 -0.000000157 10 1 -0.000003542 0.000002413 0.000001571 11 6 0.000009570 0.000020779 -0.000003145 12 1 -0.000000261 0.000000273 0.000001428 13 1 0.000007380 -0.000005238 -0.000003195 14 6 -0.000014898 -0.000019316 0.000004753 15 1 0.000004233 -0.000001685 -0.000001679 16 1 0.000006072 -0.000001871 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022628 RMS 0.000008651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021582 RMS 0.000003729 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08254 0.00151 0.00585 0.00702 0.00749 Eigenvalues --- 0.01059 0.01252 0.01563 0.01765 0.01889 Eigenvalues --- 0.02021 0.02294 0.02521 0.02551 0.02687 Eigenvalues --- 0.02932 0.03514 0.03851 0.04334 0.04346 Eigenvalues --- 0.04786 0.05376 0.06235 0.06523 0.08219 Eigenvalues --- 0.10730 0.10963 0.12099 0.22236 0.22632 Eigenvalues --- 0.24624 0.24903 0.26411 0.26994 0.27071 Eigenvalues --- 0.27283 0.27451 0.27695 0.39471 0.60154 Eigenvalues --- 0.62105 0.68889 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D28 A19 1 -0.54476 -0.49614 -0.20110 -0.18196 -0.17326 D53 D48 D5 R13 R7 1 -0.17050 0.15768 0.15145 -0.14310 -0.13498 RFO step: Lambda0=8.824795408D-10 Lambda=-1.26404618D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015566 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60741 -0.00002 0.00000 -0.00001 -0.00001 2.60740 R4 3.99623 0.00000 0.00000 -0.00006 -0.00006 3.99617 R5 4.29923 0.00000 0.00000 0.00053 0.00053 4.29976 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R7 2.66658 0.00001 0.00000 0.00002 0.00002 2.66660 R8 2.60741 -0.00002 0.00000 -0.00002 -0.00002 2.60739 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R11 2.05141 0.00000 0.00000 0.00000 0.00000 2.05140 R12 3.99632 0.00000 0.00000 0.00006 0.00006 3.99637 R13 4.40839 0.00000 0.00000 -0.00007 -0.00007 4.40832 R14 4.29983 0.00000 0.00000 -0.00009 -0.00009 4.29974 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04618 0.00000 0.00000 0.00002 0.00002 2.04620 R17 2.61118 -0.00002 0.00000 -0.00002 -0.00002 2.61116 R18 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R19 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.97860 0.00000 0.00000 0.00003 0.00003 1.97863 A2 2.12524 0.00000 0.00000 -0.00005 -0.00005 2.12519 A3 1.52528 0.00000 0.00000 0.00006 0.00006 1.52534 A4 2.11109 0.00000 0.00000 0.00003 0.00003 2.11113 A5 1.78145 0.00000 0.00000 -0.00011 -0.00011 1.78133 A6 1.74403 0.00000 0.00000 0.00002 0.00002 1.74406 A7 1.42017 0.00000 0.00000 -0.00018 -0.00018 1.41999 A8 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A9 2.10686 0.00000 0.00000 -0.00003 -0.00003 2.10683 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A11 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 A13 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A14 2.11116 0.00000 0.00000 -0.00002 -0.00002 2.11114 A15 2.12522 0.00000 0.00000 0.00000 0.00000 2.12522 A16 1.74391 0.00000 0.00000 0.00007 0.00007 1.74398 A17 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 A18 1.78136 0.00000 0.00000 0.00001 0.00001 1.78137 A19 1.41984 0.00000 0.00000 0.00017 0.00017 1.42000 A20 1.57203 0.00000 0.00000 0.00001 0.00001 1.57204 A21 1.56395 0.00000 0.00000 0.00009 0.00009 1.56404 A22 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A23 1.99330 0.00000 0.00000 -0.00003 -0.00003 1.99327 A24 2.10574 0.00000 0.00000 0.00001 0.00001 2.10575 A25 2.11009 0.00000 0.00000 0.00001 0.00001 2.11011 A26 1.38569 0.00000 0.00000 -0.00021 -0.00021 1.38548 A27 1.91783 0.00000 0.00000 0.00006 0.00006 1.91790 A28 1.56385 0.00000 0.00000 0.00010 0.00010 1.56395 A29 1.57215 0.00000 0.00000 -0.00011 -0.00011 1.57204 A30 1.72092 0.00000 0.00000 0.00018 0.00018 1.72110 A31 2.04307 0.00000 0.00000 -0.00014 -0.00014 2.04293 A32 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A33 2.10574 0.00000 0.00000 0.00001 0.00001 2.10575 A34 1.99329 0.00000 0.00000 -0.00002 -0.00002 1.99328 D1 1.38509 0.00000 0.00000 -0.00018 -0.00018 1.38491 D2 -2.14202 0.00000 0.00000 -0.00015 -0.00015 -2.14217 D3 -0.39558 0.00000 0.00000 -0.00008 -0.00008 -0.39566 D4 -2.73955 0.00000 0.00000 0.00000 0.00000 -2.73955 D5 0.58421 0.00000 0.00000 0.00001 0.00001 0.58422 D6 -0.01225 0.00000 0.00000 0.00003 0.00003 -0.01222 D7 -2.97167 0.00000 0.00000 0.00004 0.00004 -2.97163 D8 1.91879 0.00000 0.00000 -0.00008 -0.00008 1.91870 D9 -1.04064 0.00000 0.00000 -0.00007 -0.00007 -1.04071 D10 2.92141 0.00000 0.00000 0.00034 0.00034 2.92176 D11 0.92811 0.00000 0.00000 0.00038 0.00038 0.92849 D12 -1.21747 0.00000 0.00000 0.00034 0.00034 -1.21713 D13 0.94320 0.00000 0.00000 0.00031 0.00031 0.94351 D14 -1.05010 0.00000 0.00000 0.00034 0.00034 -1.04976 D15 3.08751 0.00000 0.00000 0.00030 0.00030 3.08781 D16 -1.23584 0.00000 0.00000 0.00030 0.00030 -1.23554 D17 3.05404 0.00000 0.00000 0.00034 0.00034 3.05438 D18 0.90846 0.00000 0.00000 0.00030 0.00030 0.90877 D19 0.87083 0.00000 0.00000 0.00025 0.00025 0.87108 D20 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 2.96267 0.00000 0.00000 -0.00004 -0.00004 2.96264 D22 -2.96263 0.00000 0.00000 0.00001 0.00001 -2.96263 D23 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D24 2.97166 0.00000 0.00000 -0.00006 -0.00006 2.97160 D25 -0.58406 0.00000 0.00000 -0.00008 -0.00008 -0.58414 D26 1.04079 0.00000 0.00000 -0.00012 -0.00012 1.04067 D27 0.01219 0.00000 0.00000 -0.00003 -0.00003 0.01216 D28 2.73966 0.00000 0.00000 -0.00005 -0.00005 2.73961 D29 -1.91868 0.00000 0.00000 -0.00008 -0.00008 -1.91876 D30 2.14211 0.00000 0.00000 -0.00004 -0.00004 2.14207 D31 -1.38483 0.00000 0.00000 -0.00007 -0.00007 -1.38490 D32 -0.90920 0.00000 0.00000 0.00032 0.00032 -0.90888 D33 -3.05477 0.00000 0.00000 0.00028 0.00028 -3.05449 D34 1.23512 0.00000 0.00000 0.00030 0.00030 1.23542 D35 -3.08824 0.00000 0.00000 0.00031 0.00031 -3.08793 D36 1.04938 0.00000 0.00000 0.00027 0.00027 1.04965 D37 -0.94391 0.00000 0.00000 0.00028 0.00028 -0.94363 D38 2.15267 0.00000 0.00000 0.00030 0.00030 2.15297 D39 -0.39867 0.00000 0.00000 -0.00009 -0.00009 -0.39876 D40 -1.96774 0.00000 0.00000 -0.00014 -0.00014 -1.96789 D41 1.57539 0.00000 0.00000 -0.00011 -0.00011 1.57528 D42 0.00042 0.00000 0.00000 -0.00035 -0.00035 0.00007 D43 0.45711 0.00000 0.00000 -0.00027 -0.00027 0.45684 D44 1.78062 0.00000 0.00000 -0.00018 -0.00018 1.78043 D45 -1.78808 0.00000 0.00000 -0.00025 -0.00025 -1.78834 D46 1.78886 0.00000 0.00000 -0.00037 -0.00037 1.78849 D47 2.24555 0.00000 0.00000 -0.00030 -0.00030 2.24526 D48 -2.71413 0.00000 0.00000 -0.00021 -0.00021 -2.71434 D49 0.00036 0.00000 0.00000 -0.00028 -0.00028 0.00008 D50 -1.77997 0.00000 0.00000 -0.00042 -0.00042 -1.78039 D51 -1.32328 0.00000 0.00000 -0.00034 -0.00034 -1.32362 D52 0.00023 0.00000 0.00000 -0.00025 -0.00025 -0.00003 D53 2.71471 0.00000 0.00000 -0.00033 -0.00033 2.71439 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-5.879015D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,13) 2.2751 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,14) 2.1148 -DE/DX = 0.0 ! ! R13 R(10,14) 2.3328 -DE/DX = 0.0 ! ! R14 R(10,15) 2.2754 -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) 113.3655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7675 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3919 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9567 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0693 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9257 -DE/DX = 0.0 ! ! A7 A(1,2,13) 81.3698 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1399 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7144 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3417 -DE/DX = 0.0 ! ! A11 A(4,6,7) 120.7129 -DE/DX = 0.0 ! ! A12 A(4,6,9) 118.3427 -DE/DX = 0.0 ! ! A13 A(7,6,9) 120.1409 -DE/DX = 0.0 ! ! A14 A(6,7,8) 120.9605 -DE/DX = 0.0 ! ! A15 A(6,7,10) 121.766 -DE/DX = 0.0 ! ! A16 A(6,7,14) 99.9185 -DE/DX = 0.0 ! ! A17 A(8,7,10) 113.3664 -DE/DX = 0.0 ! ! A18 A(8,7,14) 102.0645 -DE/DX = 0.0 ! ! A19 A(7,10,15) 81.3506 -DE/DX = 0.0 ! ! A20 A(1,11,12) 90.0707 -DE/DX = 0.0 ! ! A21 A(1,11,13) 89.6079 -DE/DX = 0.0 ! ! A22 A(1,11,14) 109.8912 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2077 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.65 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.8995 -DE/DX = 0.0 ! ! A26 A(2,13,11) 79.3943 -DE/DX = 0.0 ! ! A27 A(7,14,11) 109.8838 -DE/DX = 0.0 ! ! A28 A(7,14,15) 89.602 -DE/DX = 0.0 ! ! A29 A(7,14,16) 90.0775 -DE/DX = 0.0 ! ! A30 A(10,14,11) 98.6012 -DE/DX = 0.0 ! ! A31 A(10,14,16) 117.0592 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9028 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6499 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2073 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 79.3597 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -122.7288 -DE/DX = 0.0 ! ! D3 D(11,1,2,13) -22.6649 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -156.9647 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 33.4727 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -0.7018 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -170.2644 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) 109.9383 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) -59.6242 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 167.3847 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 53.1769 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -69.7556 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) 54.0414 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) -60.1664 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 176.901 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) -70.8085 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) 174.9837 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) 52.0512 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) 49.8949 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D21 D(1,4,6,9) 169.7487 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -169.7464 -DE/DX = 0.0 ! ! D23 D(5,4,6,9) 0.0024 -DE/DX = 0.0 ! ! D24 D(4,6,7,8) 170.2634 -DE/DX = 0.0 ! ! D25 D(4,6,7,10) -33.4642 -DE/DX = 0.0 ! ! D26 D(4,6,7,14) 59.6329 -DE/DX = 0.0 ! ! D27 D(9,6,7,8) 0.6984 -DE/DX = 0.0 ! ! D28 D(9,6,7,10) 156.9707 -DE/DX = 0.0 ! ! D29 D(9,6,7,14) -109.9322 -DE/DX = 0.0 ! ! D30 D(6,7,10,15) 122.734 -DE/DX = 0.0 ! ! D31 D(8,7,10,15) -79.345 -DE/DX = 0.0 ! ! D32 D(6,7,14,11) -52.0935 -DE/DX = 0.0 ! ! D33 D(6,7,14,15) -175.0254 -DE/DX = 0.0 ! ! D34 D(6,7,14,16) 70.7673 -DE/DX = 0.0 ! ! D35 D(8,7,14,11) -176.9429 -DE/DX = 0.0 ! ! D36 D(8,7,14,15) 60.1252 -DE/DX = 0.0 ! ! D37 D(8,7,14,16) -54.0821 -DE/DX = 0.0 ! ! D38 D(7,10,14,15) 123.3386 -DE/DX = 0.0 ! ! D39 D(1,11,13,2) -22.8422 -DE/DX = 0.0 ! ! D40 D(12,11,13,2) -112.7435 -DE/DX = 0.0 ! ! D41 D(14,11,13,2) 90.2633 -DE/DX = 0.0 ! ! D42 D(1,11,14,7) 0.0241 -DE/DX = 0.0 ! ! D43 D(1,11,14,10) 26.1906 -DE/DX = 0.0 ! ! D44 D(1,11,14,15) 102.0218 -DE/DX = 0.0 ! ! D45 D(1,11,14,16) -102.4497 -DE/DX = 0.0 ! ! D46 D(12,11,14,7) 102.4943 -DE/DX = 0.0 ! ! D47 D(12,11,14,10) 128.6608 -DE/DX = 0.0 ! ! D48 D(12,11,14,15) -155.508 -DE/DX = 0.0 ! ! D49 D(12,11,14,16) 0.0205 -DE/DX = 0.0 ! ! D50 D(13,11,14,7) -101.9846 -DE/DX = 0.0 ! ! D51 D(13,11,14,10) -75.8181 -DE/DX = 0.0 ! ! D52 D(13,11,14,15) 0.0131 -DE/DX = 0.0 ! ! D53 D(13,11,14,16) 155.5416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803685 -1.229436 0.484631 2 1 0 -0.405701 -0.983356 1.464165 3 1 0 -1.020969 -2.282180 0.361857 4 6 0 -1.413908 -0.281319 -0.310668 5 1 0 -2.117930 -0.587012 -1.084157 6 6 0 -0.982627 1.062099 -0.290435 7 6 0 0.058382 1.455823 0.525085 8 1 0 0.495491 2.441223 0.433069 9 1 0 -1.370459 1.741404 -1.049058 10 1 0 0.230263 0.997337 1.493941 11 6 0 1.176424 -1.098470 -0.246142 12 1 0 0.866575 -1.565419 -1.173264 13 1 0 1.496422 -1.796490 0.517274 14 6 0 1.598664 0.217067 -0.226729 15 1 0 2.258664 0.577840 0.552169 16 1 0 1.626026 0.801815 -1.138277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081922 1.811237 0.000000 4 C 1.379782 2.158557 2.147123 0.000000 5 H 2.145004 3.095603 2.483520 1.089670 0.000000 6 C 2.425671 2.755967 3.407515 1.411093 2.153712 7 C 2.820534 2.654589 3.894138 2.425651 3.391042 8 H 3.894131 3.688231 4.961377 3.407519 4.278102 9 H 3.391066 3.830322 4.278090 2.153721 2.445704 10 H 2.654482 2.080501 3.688147 2.755879 3.830242 11 C 2.114713 2.332707 2.568924 2.716932 3.437531 12 H 2.377240 2.985551 2.536369 2.755646 3.142051 13 H 2.369200 2.275052 2.568523 3.383970 4.134121 14 C 2.893041 2.884028 3.668126 3.054673 3.898051 15 H 3.556514 3.219924 4.355677 3.869164 4.815498 16 H 3.558554 3.753326 4.332206 3.331564 3.993617 6 7 8 9 10 6 C 0.000000 7 C 1.379780 0.000000 8 H 2.147155 1.081917 0.000000 9 H 1.089668 2.145011 2.483590 0.000000 10 H 2.158540 1.085557 1.811243 3.095608 0.000000 11 C 3.054754 2.892960 3.668027 3.898226 2.883664 12 H 3.332084 3.558857 4.332572 3.994349 3.753211 13 H 3.869058 3.556060 4.355131 4.815506 3.219085 14 C 2.716837 2.114759 2.568889 3.437372 2.332820 15 H 3.383853 2.369141 2.568104 4.133806 2.275374 16 H 2.755296 2.377395 2.536709 3.141610 2.985792 11 12 13 14 15 11 C 0.000000 12 H 1.083329 0.000000 13 H 1.082791 1.818797 0.000000 14 C 1.381775 2.146891 2.149048 0.000000 15 H 2.149083 3.083600 2.493927 1.082792 0.000000 16 H 2.146888 2.486320 3.083640 1.083327 1.818791 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379628 -1.410312 0.509646 2 1 0 -0.064079 -1.040407 1.480230 3 1 0 -0.266029 -2.480729 0.400753 4 6 0 -1.260198 -0.705534 -0.285140 5 1 0 -1.846360 -1.222791 -1.044245 6 6 0 -1.260211 0.705559 -0.285054 7 6 0 -0.379643 1.410222 0.509830 8 1 0 -0.265984 2.480648 0.401130 9 1 0 -1.846408 1.222913 -1.044063 10 1 0 -0.064007 1.040093 1.480301 11 6 0 1.456514 -0.690848 -0.253877 12 1 0 1.293055 -1.243342 -1.171283 13 1 0 1.983915 -1.246684 0.511192 14 6 0 1.456411 0.690927 -0.254190 15 1 0 1.983885 1.247242 0.510481 16 1 0 1.292541 1.242978 -1.171787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990740 3.8662417 2.4556738 ********************************************************************** 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 -0.95266 -0.92621 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -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 -- 0.01732 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 -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80597 -0.75184 1 1 C 1S 0.34935 -0.08931 0.47059 0.36866 -0.04139 2 1PX -0.04146 0.11784 -0.05602 0.05848 0.16478 3 1PY 0.09846 -0.03982 -0.01112 -0.08495 -0.02305 4 1PZ -0.05784 0.03548 -0.05756 0.12102 0.05070 5 2 H 1S 0.16153 -0.00774 0.17526 0.23629 0.03396 6 3 H 1S 0.12145 -0.01629 0.22681 0.21651 0.00730 7 4 C 1S 0.42077 -0.30404 0.28783 -0.26963 -0.18317 8 1PX 0.08917 0.01585 0.08311 0.14988 0.01600 9 1PY 0.06851 -0.06944 -0.20466 -0.20394 0.12119 10 1PZ 0.05900 -0.01162 0.06469 0.17736 -0.00872 11 5 H 1S 0.13872 -0.12364 0.13519 -0.18306 -0.11909 12 6 C 1S 0.42077 -0.30403 -0.28784 -0.26959 0.18323 13 1PX 0.08918 0.01586 -0.08310 0.14988 -0.01606 14 1PY -0.06852 0.06945 -0.20465 0.20395 0.12111 15 1PZ 0.05899 -0.01161 -0.06471 0.17740 0.00870 16 7 C 1S 0.34936 -0.08930 -0.47057 0.36871 0.04130 17 1PX -0.04146 0.11783 0.05602 0.05846 -0.16478 18 1PY -0.09845 0.03982 -0.01113 0.08493 -0.02309 19 1PZ -0.05786 0.03548 0.05757 0.12103 -0.05068 20 8 H 1S 0.12145 -0.01628 -0.22680 0.21653 -0.00738 21 9 H 1S 0.13872 -0.12363 -0.13519 -0.18304 0.11913 22 10 H 1S 0.16154 -0.00774 -0.17523 0.23630 -0.03398 23 11 C 1S 0.27704 0.50618 0.11936 -0.12798 0.40901 24 1PX -0.04593 0.04483 -0.03282 -0.05737 0.03698 25 1PY 0.06285 0.14401 -0.08517 -0.08318 -0.27842 26 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00312 27 12 H 1S 0.11892 0.19663 0.08209 -0.05939 0.27196 28 13 H 1S 0.11322 0.21069 0.07933 -0.01901 0.28970 29 14 C 1S 0.27704 0.50617 -0.11936 -0.12807 -0.40900 30 1PX -0.04593 0.04485 0.03282 -0.05738 -0.03691 31 1PY -0.06285 -0.14401 -0.08517 0.08313 -0.27844 32 1PZ 0.01258 -0.00506 -0.01093 0.06219 0.00325 33 15 H 1S 0.11321 0.21068 -0.07934 -0.01907 -0.28971 34 16 H 1S 0.11893 0.19662 -0.08207 -0.05946 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.23982 0.06007 -0.00920 -0.00423 -0.02878 2 1PX -0.14987 -0.01551 0.08310 0.24091 -0.00972 3 1PY 0.11923 -0.34620 -0.09874 -0.04819 0.04915 4 1PZ -0.25299 -0.15542 0.15886 0.30681 -0.14784 5 2 H 1S -0.24391 -0.14809 0.10467 0.23685 -0.10525 6 3 H 1S -0.18745 0.26311 0.05771 0.03525 -0.03397 7 4 C 1S 0.28061 0.00139 0.02504 -0.01989 0.01980 8 1PX -0.07045 -0.13023 -0.20765 -0.18648 0.14028 9 1PY -0.16658 -0.29724 0.03802 0.28611 0.05527 10 1PZ -0.11740 -0.23168 -0.13231 -0.16011 0.07084 11 5 H 1S 0.25960 0.24394 0.13829 0.04723 -0.10221 12 6 C 1S -0.28059 0.00135 0.02507 -0.01991 0.01975 13 1PX 0.07045 -0.13023 -0.20767 -0.18645 0.14028 14 1PY -0.16669 0.29724 -0.03799 -0.28610 -0.05529 15 1PZ 0.11740 -0.23160 -0.13237 -0.16013 0.07080 16 7 C 1S 0.23979 0.06014 -0.00926 -0.00421 -0.02878 17 1PX 0.14990 -0.01551 0.08314 0.24091 -0.00972 18 1PY 0.11912 0.34625 0.09874 0.04814 -0.04892 19 1PZ 0.25306 -0.15529 0.15877 0.30683 -0.14792 20 8 H 1S 0.18740 0.26316 0.05772 0.03527 -0.03381 21 9 H 1S -0.25962 0.24389 0.13835 0.04719 -0.10223 22 10 H 1S 0.24395 -0.14803 0.10458 0.23686 -0.10534 23 11 C 1S 0.14380 0.01039 -0.00307 -0.02076 -0.02206 24 1PX 0.03187 0.00562 0.20016 -0.10982 0.11572 25 1PY -0.09363 -0.09575 -0.04453 -0.19086 -0.56139 26 1PZ -0.04964 -0.13631 0.42620 -0.22199 0.03005 27 12 H 1S 0.12469 0.11919 -0.24209 0.19873 0.17008 28 13 H 1S 0.07767 -0.02119 0.28215 -0.07458 0.25519 29 14 C 1S -0.14380 0.01032 -0.00303 -0.02074 -0.02209 30 1PX -0.03179 0.00558 0.20022 -0.10987 0.11563 31 1PY -0.09370 0.09565 0.04478 0.19075 0.56141 32 1PZ 0.04981 -0.13628 0.42614 -0.22207 0.02981 33 15 H 1S -0.07763 -0.02118 0.28216 -0.07456 0.25521 34 16 H 1S -0.12480 0.11910 -0.24207 0.19876 0.17004 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 0.05075 0.00685 -0.05272 -0.00571 -0.01050 2 1PX -0.08746 0.31328 0.11276 0.07411 0.10612 3 1PY 0.48469 -0.04632 0.01162 0.32986 0.05717 4 1PZ 0.11766 -0.22531 0.29546 0.03709 0.23679 5 2 H 1S 0.18670 -0.09060 0.20080 0.15827 0.18466 6 3 H 1S -0.34735 0.08477 -0.05416 -0.26963 -0.06279 7 4 C 1S 0.06367 -0.02288 0.06564 -0.04699 0.02025 8 1PX 0.14277 0.28382 -0.25212 0.04253 -0.14708 9 1PY 0.00403 0.18472 -0.02617 -0.38708 0.00512 10 1PZ 0.20132 -0.27687 -0.20582 -0.19826 -0.13779 11 5 H 1S -0.12693 -0.05355 0.27288 0.22228 0.16209 12 6 C 1S -0.06367 -0.02330 -0.06552 -0.04692 -0.02033 13 1PX -0.14279 0.28549 0.25019 0.04213 0.14727 14 1PY 0.00408 -0.18485 -0.02464 0.38711 0.00564 15 1PZ -0.20134 -0.27554 0.20757 -0.19856 0.13736 16 7 C 1S -0.05074 0.00719 0.05266 -0.00576 0.01051 17 1PX 0.08745 0.31253 -0.11490 0.07436 -0.10587 18 1PY 0.48471 0.04639 0.01119 -0.32997 0.05665 19 1PZ -0.11755 -0.22724 -0.29389 0.03762 -0.23677 20 8 H 1S 0.34735 0.08510 0.05343 -0.26976 0.06235 21 9 H 1S 0.12696 -0.05535 -0.27235 0.22270 -0.16176 22 10 H 1S -0.18668 -0.09189 -0.20009 0.15873 -0.18440 23 11 C 1S 0.02235 -0.01005 -0.00106 -0.00358 -0.00035 24 1PX 0.00020 -0.30284 0.12006 -0.16832 -0.15863 25 1PY -0.00341 0.03423 0.00177 -0.10863 0.00085 26 1PZ 0.04544 0.19046 0.26924 0.04948 -0.37573 27 12 H 1S -0.02450 -0.09243 -0.19948 0.03115 0.27940 28 13 H 1S 0.03490 -0.02427 0.20554 0.00898 -0.28241 29 14 C 1S -0.02234 -0.01006 0.00113 -0.00358 0.00033 30 1PX -0.00033 -0.30367 -0.11825 -0.16849 0.15839 31 1PY -0.00364 -0.03419 0.00191 0.10862 0.00108 32 1PZ -0.04551 0.18858 -0.27047 0.04904 0.37580 33 15 H 1S -0.03503 -0.02577 -0.20538 0.00867 0.28235 34 16 H 1S 0.02447 -0.09097 0.20013 0.03148 -0.27943 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05748 0.04454 0.08129 0.01823 0.04926 2 1PX -0.46796 0.03578 0.47982 -0.03012 0.34799 3 1PY -0.15999 0.03844 0.14468 0.00646 0.09821 4 1PZ 0.26445 0.04220 -0.28362 0.02147 -0.17991 5 2 H 1S -0.00649 0.09706 -0.01204 0.07275 -0.01733 6 3 H 1S 0.04130 -0.00878 -0.00710 0.00185 0.02127 7 4 C 1S -0.00049 -0.00636 0.00426 -0.01677 0.05367 8 1PX -0.20618 0.34204 -0.22898 0.34357 -0.30371 9 1PY -0.03527 0.02189 -0.04735 0.00929 -0.00292 10 1PZ 0.25376 -0.29692 0.20908 -0.29244 0.29854 11 5 H 1S -0.05372 0.00671 0.03354 0.01098 -0.00101 12 6 C 1S 0.00047 -0.00636 0.00425 0.01676 -0.05367 13 1PX 0.20701 0.34154 -0.22883 -0.34368 0.30369 14 1PY -0.03528 -0.02175 0.04732 0.00926 -0.00288 15 1PZ -0.25448 -0.29631 0.20898 0.29254 -0.29854 16 7 C 1S 0.05757 0.04440 0.08128 -0.01819 -0.04923 17 1PX 0.46804 0.03466 0.47981 0.03034 -0.34795 18 1PY -0.16005 -0.03806 -0.14464 0.00639 0.09816 19 1PZ -0.26440 0.04282 -0.28369 -0.02159 0.17994 20 8 H 1S -0.04132 -0.00867 -0.00709 -0.00186 -0.02128 21 9 H 1S 0.05373 0.00659 0.03354 -0.01096 0.00101 22 10 H 1S 0.00674 0.09703 -0.01200 -0.07274 0.01732 23 11 C 1S 0.02548 -0.07515 -0.04535 -0.07012 -0.05848 24 1PX 0.21854 0.47710 0.21400 0.48725 0.34850 25 1PY -0.02260 0.10001 0.04213 0.07028 0.05630 26 1PZ -0.10915 -0.18558 -0.09076 -0.19697 -0.14641 27 12 H 1S 0.07566 -0.02362 -0.04277 0.03129 0.00196 28 13 H 1S 0.05216 -0.01011 -0.04854 0.04301 -0.00083 29 14 C 1S -0.02567 -0.07507 -0.04536 0.07008 0.05846 30 1PX -0.21739 0.47757 0.21421 -0.48713 -0.34844 31 1PY -0.02282 -0.09996 -0.04217 0.07027 0.05629 32 1PZ 0.10871 -0.18598 -0.09093 0.19702 0.14650 33 15 H 1S -0.05222 -0.01006 -0.04856 -0.04308 0.00079 34 16 H 1S -0.07566 -0.02338 -0.04271 -0.03125 -0.00192 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03957 -0.14403 -0.02933 -0.01857 0.14542 2 1PX -0.13002 0.22021 0.00113 0.00919 -0.10932 3 1PY 0.22594 -0.08932 0.00177 -0.04007 0.40399 4 1PZ -0.02702 0.31188 -0.00558 -0.01835 0.07999 5 2 H 1S -0.07520 -0.20585 0.01972 0.03865 -0.28615 6 3 H 1S 0.24693 0.04555 0.02650 -0.02842 0.29819 7 4 C 1S 0.14338 0.07216 -0.00612 0.02416 -0.24202 8 1PX -0.05716 0.29667 -0.00658 0.00119 -0.07227 9 1PY 0.56923 -0.06230 -0.03709 -0.01708 0.15068 10 1PZ -0.04734 0.29520 0.00640 0.00456 -0.06968 11 5 H 1S 0.11079 0.31073 -0.01456 -0.02075 0.16614 12 6 C 1S -0.14338 0.07216 0.00631 0.02413 -0.24194 13 1PX 0.05715 0.29669 0.00664 0.00119 -0.07228 14 1PY 0.56922 0.06227 -0.03695 0.01746 -0.15072 15 1PZ 0.04742 0.29521 -0.00630 0.00464 -0.06972 16 7 C 1S -0.03958 -0.14404 0.02910 -0.01885 0.14539 17 1PX 0.13002 0.22023 -0.00103 0.00923 -0.10932 18 1PY 0.22593 0.08925 0.00209 0.04004 -0.40395 19 1PZ 0.02706 0.31191 0.00544 -0.01830 0.07986 20 8 H 1S -0.24691 0.04557 -0.02667 -0.02815 0.29816 21 9 H 1S -0.11077 0.31074 0.01446 -0.02087 0.16608 22 10 H 1S 0.07521 -0.20586 -0.01938 0.03875 -0.28606 23 11 C 1S 0.01088 0.00309 0.20506 -0.02582 0.01625 24 1PX -0.00022 -0.01141 -0.06895 -0.17177 -0.00049 25 1PY 0.02360 -0.00191 0.62759 0.01847 -0.01624 26 1PZ 0.00049 -0.00453 0.02411 -0.39946 -0.04777 27 12 H 1S 0.00329 -0.00748 0.16505 -0.36644 -0.06345 28 13 H 1S 0.00906 0.00535 0.16727 0.41168 0.02800 29 14 C 1S -0.01089 0.00309 -0.20531 -0.02406 0.01619 30 1PX 0.00022 -0.01144 0.06733 -0.17254 -0.00055 31 1PY 0.02360 0.00181 0.62739 -0.02415 0.01619 32 1PZ -0.00048 -0.00454 -0.02789 -0.39915 -0.04781 33 15 H 1S -0.00908 0.00540 -0.16364 0.41314 0.02808 34 16 H 1S -0.00327 -0.00745 -0.16822 -0.36496 -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 0.21337 -0.16681 0.39965 -0.00828 0.18661 2 1PX -0.23199 -0.01941 0.04585 0.01073 0.05086 3 1PY 0.03879 -0.11576 -0.14272 0.01536 -0.36973 4 1PZ -0.34138 -0.15126 0.14478 -0.01120 -0.00777 5 2 H 1S 0.20139 0.31416 -0.32117 -0.00306 -0.02472 6 3 H 1S -0.14851 -0.00140 -0.38445 0.00011 -0.43421 7 4 C 1S -0.35228 0.34017 -0.00626 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12398 17 1PX 0.00000 0.98519 18 1PY 0.00000 0.00000 1.08814 19 1PZ 0.00000 0.00000 0.00000 1.07114 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 0.86250 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 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 1.02275 32 1PZ 0.00000 1.11571 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 1.12398 2 1PX 0.98518 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00956 9 1PY 0.99308 10 1PZ 1.05070 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00956 14 1PY 0.99309 15 1PZ 1.05069 16 7 C 1S 1.12398 17 1PX 0.98519 18 1PY 1.08814 19 1PZ 1.07114 20 8 H 1S 0.86534 21 9 H 1S 0.86250 22 10 H 1S 0.85080 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02275 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11571 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 4.268441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153909 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153899 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862496 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850795 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280334 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862555 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268441 2 H 0.149204 3 H 0.134658 4 C -0.153909 5 H 0.137503 6 C -0.153899 7 C -0.268442 8 H 0.134660 9 H 0.137504 10 H 0.149205 11 C -0.280334 12 H 0.143861 13 H 0.137445 14 C -0.280327 15 H 0.137454 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015421 4 C -0.016406 6 C -0.016395 7 C 0.015424 11 C 0.000972 14 C 0.000984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= 0.0000 Z= 0.1479 Tot= 0.5517 N-N= 1.440470510861D+02 E-N=-2.461440972268D+02 KE=-2.102705490751D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952663 -0.971429 3 O -0.926215 -0.941259 4 O -0.805966 -0.818326 5 O -0.751843 -0.777569 6 O -0.656495 -0.680203 7 O -0.619262 -0.613089 8 O -0.588260 -0.586492 9 O -0.530477 -0.499587 10 O -0.512340 -0.489802 11 O -0.501745 -0.505151 12 O -0.462283 -0.453816 13 O -0.461051 -0.480593 14 O -0.440226 -0.447715 15 O -0.429252 -0.457707 16 O -0.327548 -0.360858 17 O -0.325329 -0.354727 18 V 0.017316 -0.260072 19 V 0.030668 -0.254561 20 V 0.098259 -0.218327 21 V 0.184948 -0.168038 22 V 0.193655 -0.188129 23 V 0.209695 -0.151707 24 V 0.210101 -0.237059 25 V 0.216290 -0.211608 26 V 0.218225 -0.178901 27 V 0.224917 -0.243699 28 V 0.229011 -0.244547 29 V 0.234955 -0.245866 30 V 0.238251 -0.189012 31 V 0.239727 -0.207082 32 V 0.244457 -0.201743 33 V 0.244616 -0.228606 34 V 0.249275 -0.209642 Total kinetic energy from orbitals=-2.102705490751D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C6H10|SP3815|31-Oct-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.8036849295,-1.2294359 88,0.4846311862|H,-0.4057012699,-0.9833562399,1.4641651395|H,-1.020968 8709,-2.2821801809,0.361857265|C,-1.4139081419,-0.281318528,-0.3106676 855|H,-2.1179298188,-0.5870124843,-1.0841565327|C,-0.9826273565,1.0620 991281,-0.2904354633|C,0.0583820884,1.4558229592,0.5250846836|H,0.4954 914866,2.4412229567,0.4330685264|H,-1.3704594055,1.7414039671,-1.04905 82729|H,0.2302625083,0.9973373526,1.493940671|C,1.1764237723,-1.098469 5121,-0.2461421146|H,0.86657474,-1.5654185201,-1.1732639809|H,1.496422 3922,-1.79648989,0.5172740277|C,1.5986642306,0.2170674156,-0.226728659 5|H,2.2586642247,0.5778396175,0.5521688799|H,1.6260263499,0.8018149465 ,-1.1382766699||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=7 .460e-009|RMSF=8.651e-006|Dipole=0.1981547,-0.0645158,0.0607208|PG=C01 [X(C6H10)]||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 10:52:47 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_Q1_TS_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8036849295,-1.229435988,0.4846311862 H,0,-0.4057012699,-0.9833562399,1.4641651395 H,0,-1.0209688709,-2.2821801809,0.361857265 C,0,-1.4139081419,-0.281318528,-0.3106676855 H,0,-2.1179298188,-0.5870124843,-1.0841565327 C,0,-0.9826273565,1.0620991281,-0.2904354633 C,0,0.0583820884,1.4558229592,0.5250846836 H,0,0.4954914866,2.4412229567,0.4330685264 H,0,-1.3704594055,1.7414039671,-1.0490582729 H,0,0.2302625083,0.9973373526,1.493940671 C,0,1.1764237723,-1.0984695121,-0.2461421146 H,0,0.86657474,-1.5654185201,-1.1732639809 H,0,1.4964223922,-1.79648989,0.5172740277 C,0,1.5986642306,0.2170674156,-0.2267286595 H,0,2.2586642247,0.5778396175,0.5521688799 H,0,1.6260263499,0.8018149465,-1.1382766699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.2751 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.1148 calculate D2E/DX2 analytically ! ! R13 R(10,14) 2.3328 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.2754 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) 113.3655 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7675 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3919 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9567 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0693 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9257 calculate D2E/DX2 analytically ! ! A7 A(1,2,13) 81.3698 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.1399 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.7144 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3417 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 120.7129 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 118.3427 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 120.1409 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 120.9605 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 121.766 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 99.9185 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 113.3664 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 102.0645 calculate D2E/DX2 analytically ! ! A19 A(7,10,15) 81.3506 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 90.0707 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 89.6079 calculate D2E/DX2 analytically ! ! A22 A(1,11,14) 109.8912 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2077 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.65 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.8995 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 79.3943 calculate D2E/DX2 analytically ! ! A27 A(7,14,11) 109.8838 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 89.602 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 90.0775 calculate D2E/DX2 analytically ! ! A30 A(10,14,11) 98.6012 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 117.0592 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.9028 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6499 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2073 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) 79.3597 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -122.7288 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,13) -22.6649 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -156.9647 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 33.4727 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -0.7018 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -170.2644 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) 109.9383 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) -59.6242 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 167.3847 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) 53.1769 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) -69.7556 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) 54.0414 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) -60.1664 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 176.901 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) -70.8085 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) 174.9837 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) 52.0512 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) 49.8949 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,9) 169.7487 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -169.7464 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,9) 0.0024 calculate D2E/DX2 analytically ! ! D24 D(4,6,7,8) 170.2634 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,10) -33.4642 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,14) 59.6329 calculate D2E/DX2 analytically ! ! D27 D(9,6,7,8) 0.6984 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,10) 156.9707 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,14) -109.9322 calculate D2E/DX2 analytically ! ! D30 D(6,7,10,15) 122.734 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,15) -79.345 calculate D2E/DX2 analytically ! ! D32 D(6,7,14,11) -52.0935 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,15) -175.0254 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,16) 70.7673 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,11) -176.9429 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,15) 60.1252 calculate D2E/DX2 analytically ! ! D37 D(8,7,14,16) -54.0821 calculate D2E/DX2 analytically ! ! D38 D(7,10,14,15) 123.3386 calculate D2E/DX2 analytically ! ! D39 D(1,11,13,2) -22.8422 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,2) -112.7435 calculate D2E/DX2 analytically ! ! D41 D(14,11,13,2) 90.2633 calculate D2E/DX2 analytically ! ! D42 D(1,11,14,7) 0.0241 calculate D2E/DX2 analytically ! ! D43 D(1,11,14,10) 26.1906 calculate D2E/DX2 analytically ! ! D44 D(1,11,14,15) 102.0218 calculate D2E/DX2 analytically ! ! D45 D(1,11,14,16) -102.4497 calculate D2E/DX2 analytically ! ! D46 D(12,11,14,7) 102.4943 calculate D2E/DX2 analytically ! ! D47 D(12,11,14,10) 128.6608 calculate D2E/DX2 analytically ! ! D48 D(12,11,14,15) -155.508 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,16) 0.0205 calculate D2E/DX2 analytically ! ! D50 D(13,11,14,7) -101.9846 calculate D2E/DX2 analytically ! ! D51 D(13,11,14,10) -75.8181 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,15) 0.0131 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,16) 155.5416 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803685 -1.229436 0.484631 2 1 0 -0.405701 -0.983356 1.464165 3 1 0 -1.020969 -2.282180 0.361857 4 6 0 -1.413908 -0.281319 -0.310668 5 1 0 -2.117930 -0.587012 -1.084157 6 6 0 -0.982627 1.062099 -0.290435 7 6 0 0.058382 1.455823 0.525085 8 1 0 0.495491 2.441223 0.433069 9 1 0 -1.370459 1.741404 -1.049058 10 1 0 0.230263 0.997337 1.493941 11 6 0 1.176424 -1.098470 -0.246142 12 1 0 0.866575 -1.565419 -1.173264 13 1 0 1.496422 -1.796490 0.517274 14 6 0 1.598664 0.217067 -0.226729 15 1 0 2.258664 0.577840 0.552169 16 1 0 1.626026 0.801815 -1.138277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081922 1.811237 0.000000 4 C 1.379782 2.158557 2.147123 0.000000 5 H 2.145004 3.095603 2.483520 1.089670 0.000000 6 C 2.425671 2.755967 3.407515 1.411093 2.153712 7 C 2.820534 2.654589 3.894138 2.425651 3.391042 8 H 3.894131 3.688231 4.961377 3.407519 4.278102 9 H 3.391066 3.830322 4.278090 2.153721 2.445704 10 H 2.654482 2.080501 3.688147 2.755879 3.830242 11 C 2.114713 2.332707 2.568924 2.716932 3.437531 12 H 2.377240 2.985551 2.536369 2.755646 3.142051 13 H 2.369200 2.275052 2.568523 3.383970 4.134121 14 C 2.893041 2.884028 3.668126 3.054673 3.898051 15 H 3.556514 3.219924 4.355677 3.869164 4.815498 16 H 3.558554 3.753326 4.332206 3.331564 3.993617 6 7 8 9 10 6 C 0.000000 7 C 1.379780 0.000000 8 H 2.147155 1.081917 0.000000 9 H 1.089668 2.145011 2.483590 0.000000 10 H 2.158540 1.085557 1.811243 3.095608 0.000000 11 C 3.054754 2.892960 3.668027 3.898226 2.883664 12 H 3.332084 3.558857 4.332572 3.994349 3.753211 13 H 3.869058 3.556060 4.355131 4.815506 3.219085 14 C 2.716837 2.114759 2.568889 3.437372 2.332820 15 H 3.383853 2.369141 2.568104 4.133806 2.275374 16 H 2.755296 2.377395 2.536709 3.141610 2.985792 11 12 13 14 15 11 C 0.000000 12 H 1.083329 0.000000 13 H 1.082791 1.818797 0.000000 14 C 1.381775 2.146891 2.149048 0.000000 15 H 2.149083 3.083600 2.493927 1.082792 0.000000 16 H 2.146888 2.486320 3.083640 1.083327 1.818791 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379628 -1.410312 0.509646 2 1 0 -0.064079 -1.040407 1.480230 3 1 0 -0.266029 -2.480729 0.400753 4 6 0 -1.260198 -0.705534 -0.285140 5 1 0 -1.846360 -1.222791 -1.044245 6 6 0 -1.260211 0.705559 -0.285054 7 6 0 -0.379643 1.410222 0.509830 8 1 0 -0.265984 2.480648 0.401130 9 1 0 -1.846408 1.222913 -1.044063 10 1 0 -0.064007 1.040093 1.480301 11 6 0 1.456514 -0.690848 -0.253877 12 1 0 1.293055 -1.243342 -1.171283 13 1 0 1.983915 -1.246684 0.511192 14 6 0 1.456411 0.690927 -0.254190 15 1 0 1.983885 1.247242 0.510481 16 1 0 1.292541 1.242978 -1.171787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990740 3.8662417 2.4556738 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.717392464427 -2.665102930621 0.963090785545 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.121092257572 -1.966085184891 2.797228439246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.502721072769 -4.687898849520 0.757312862566 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.381429169799 -1.333266801297 -0.538836455438 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.489114383647 -2.310740483928 -1.973336638380 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 -2.381454116389 1.333312513551 -0.538673710654 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 C7 Shell 7 SP 6 bf 16 - 19 -0.717421324538 2.664933731497 0.963439908809 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.502637504469 4.687744613711 0.758025009996 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.489205537561 2.310969886679 -1.972993864913 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 -0.120956356016 1.965491558974 2.797363002468 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 2.752413028733 -1.305513375066 -0.479757809490 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 2.443519686709 -2.349575653674 -2.213404374568 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 3.749055537074 -2.355892096650 0.966012722480 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 2.752218042669 1.305662292861 -0.480349372179 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 3.749000223656 2.356946354704 0.964669336413 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 2.442547687097 2.348887269049 -2.214356574861 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 144.0470510861 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_Q1_TS_OPT_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860187420 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.72D-09 Max=2.64D-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 -0.95266 -0.92621 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -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 -- 0.01732 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 -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80597 -0.75184 1 1 C 1S 0.34935 -0.08931 0.47059 0.36866 -0.04139 2 1PX -0.04146 0.11784 -0.05602 0.05848 0.16478 3 1PY 0.09846 -0.03982 -0.01112 -0.08495 -0.02305 4 1PZ -0.05784 0.03548 -0.05756 0.12102 0.05070 5 2 H 1S 0.16153 -0.00774 0.17526 0.23629 0.03396 6 3 H 1S 0.12145 -0.01629 0.22681 0.21651 0.00730 7 4 C 1S 0.42077 -0.30404 0.28783 -0.26963 -0.18317 8 1PX 0.08917 0.01585 0.08311 0.14988 0.01600 9 1PY 0.06851 -0.06944 -0.20466 -0.20394 0.12119 10 1PZ 0.05900 -0.01162 0.06469 0.17736 -0.00872 11 5 H 1S 0.13872 -0.12364 0.13519 -0.18306 -0.11909 12 6 C 1S 0.42077 -0.30403 -0.28784 -0.26959 0.18323 13 1PX 0.08918 0.01586 -0.08310 0.14988 -0.01606 14 1PY -0.06852 0.06945 -0.20465 0.20395 0.12111 15 1PZ 0.05899 -0.01161 -0.06471 0.17740 0.00870 16 7 C 1S 0.34936 -0.08930 -0.47057 0.36871 0.04130 17 1PX -0.04146 0.11783 0.05602 0.05846 -0.16478 18 1PY -0.09845 0.03982 -0.01113 0.08493 -0.02309 19 1PZ -0.05786 0.03548 0.05757 0.12103 -0.05068 20 8 H 1S 0.12145 -0.01628 -0.22680 0.21653 -0.00738 21 9 H 1S 0.13872 -0.12363 -0.13519 -0.18304 0.11913 22 10 H 1S 0.16154 -0.00774 -0.17523 0.23630 -0.03398 23 11 C 1S 0.27704 0.50618 0.11936 -0.12798 0.40901 24 1PX -0.04593 0.04483 -0.03282 -0.05737 0.03698 25 1PY 0.06285 0.14401 -0.08517 -0.08318 -0.27842 26 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00312 27 12 H 1S 0.11892 0.19663 0.08209 -0.05939 0.27196 28 13 H 1S 0.11322 0.21069 0.07933 -0.01901 0.28970 29 14 C 1S 0.27704 0.50617 -0.11936 -0.12807 -0.40900 30 1PX -0.04593 0.04485 0.03282 -0.05738 -0.03691 31 1PY -0.06285 -0.14401 -0.08517 0.08313 -0.27844 32 1PZ 0.01258 -0.00506 -0.01093 0.06219 0.00325 33 15 H 1S 0.11321 0.21068 -0.07934 -0.01907 -0.28971 34 16 H 1S 0.11893 0.19662 -0.08207 -0.05946 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.23982 0.06007 -0.00920 -0.00423 -0.02878 2 1PX -0.14987 -0.01551 0.08310 0.24091 -0.00972 3 1PY 0.11923 -0.34620 -0.09874 -0.04819 0.04915 4 1PZ -0.25299 -0.15542 0.15886 0.30681 -0.14784 5 2 H 1S -0.24391 -0.14809 0.10467 0.23685 -0.10525 6 3 H 1S -0.18745 0.26311 0.05771 0.03525 -0.03397 7 4 C 1S 0.28061 0.00139 0.02504 -0.01989 0.01980 8 1PX -0.07045 -0.13023 -0.20765 -0.18648 0.14028 9 1PY -0.16658 -0.29724 0.03802 0.28611 0.05527 10 1PZ -0.11740 -0.23168 -0.13231 -0.16011 0.07084 11 5 H 1S 0.25960 0.24394 0.13829 0.04723 -0.10221 12 6 C 1S -0.28059 0.00135 0.02507 -0.01991 0.01975 13 1PX 0.07045 -0.13023 -0.20767 -0.18645 0.14028 14 1PY -0.16669 0.29724 -0.03799 -0.28610 -0.05529 15 1PZ 0.11740 -0.23160 -0.13237 -0.16013 0.07080 16 7 C 1S 0.23979 0.06014 -0.00926 -0.00421 -0.02878 17 1PX 0.14990 -0.01551 0.08314 0.24091 -0.00972 18 1PY 0.11912 0.34625 0.09874 0.04814 -0.04892 19 1PZ 0.25306 -0.15529 0.15877 0.30683 -0.14792 20 8 H 1S 0.18740 0.26316 0.05772 0.03527 -0.03381 21 9 H 1S -0.25962 0.24389 0.13835 0.04719 -0.10223 22 10 H 1S 0.24395 -0.14803 0.10458 0.23686 -0.10534 23 11 C 1S 0.14380 0.01039 -0.00307 -0.02076 -0.02206 24 1PX 0.03187 0.00562 0.20016 -0.10982 0.11572 25 1PY -0.09363 -0.09575 -0.04453 -0.19086 -0.56139 26 1PZ -0.04964 -0.13631 0.42620 -0.22199 0.03005 27 12 H 1S 0.12469 0.11919 -0.24209 0.19873 0.17008 28 13 H 1S 0.07767 -0.02119 0.28215 -0.07458 0.25519 29 14 C 1S -0.14380 0.01032 -0.00303 -0.02074 -0.02209 30 1PX -0.03179 0.00558 0.20022 -0.10987 0.11563 31 1PY -0.09370 0.09565 0.04478 0.19075 0.56141 32 1PZ 0.04981 -0.13628 0.42614 -0.22207 0.02981 33 15 H 1S -0.07763 -0.02118 0.28216 -0.07456 0.25521 34 16 H 1S -0.12480 0.11910 -0.24207 0.19876 0.17004 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 0.05075 0.00685 -0.05272 -0.00571 -0.01050 2 1PX -0.08746 0.31328 0.11276 0.07411 0.10612 3 1PY 0.48469 -0.04632 0.01162 0.32986 0.05717 4 1PZ 0.11766 -0.22531 0.29546 0.03709 0.23679 5 2 H 1S 0.18670 -0.09060 0.20080 0.15827 0.18466 6 3 H 1S -0.34735 0.08477 -0.05416 -0.26963 -0.06279 7 4 C 1S 0.06367 -0.02288 0.06564 -0.04699 0.02025 8 1PX 0.14277 0.28382 -0.25212 0.04253 -0.14708 9 1PY 0.00403 0.18472 -0.02617 -0.38708 0.00512 10 1PZ 0.20132 -0.27687 -0.20582 -0.19826 -0.13779 11 5 H 1S -0.12693 -0.05355 0.27288 0.22228 0.16209 12 6 C 1S -0.06367 -0.02330 -0.06552 -0.04692 -0.02033 13 1PX -0.14279 0.28549 0.25019 0.04213 0.14727 14 1PY 0.00408 -0.18485 -0.02464 0.38711 0.00564 15 1PZ -0.20134 -0.27554 0.20757 -0.19856 0.13736 16 7 C 1S -0.05074 0.00719 0.05266 -0.00576 0.01051 17 1PX 0.08745 0.31253 -0.11490 0.07436 -0.10587 18 1PY 0.48471 0.04639 0.01119 -0.32997 0.05665 19 1PZ -0.11755 -0.22724 -0.29389 0.03762 -0.23677 20 8 H 1S 0.34735 0.08510 0.05343 -0.26976 0.06235 21 9 H 1S 0.12696 -0.05535 -0.27235 0.22270 -0.16176 22 10 H 1S -0.18668 -0.09189 -0.20009 0.15873 -0.18440 23 11 C 1S 0.02235 -0.01005 -0.00106 -0.00358 -0.00035 24 1PX 0.00020 -0.30284 0.12006 -0.16832 -0.15863 25 1PY -0.00341 0.03423 0.00177 -0.10863 0.00085 26 1PZ 0.04544 0.19046 0.26924 0.04948 -0.37573 27 12 H 1S -0.02450 -0.09243 -0.19948 0.03115 0.27940 28 13 H 1S 0.03490 -0.02427 0.20554 0.00898 -0.28241 29 14 C 1S -0.02234 -0.01006 0.00113 -0.00358 0.00033 30 1PX -0.00033 -0.30367 -0.11825 -0.16849 0.15839 31 1PY -0.00364 -0.03419 0.00191 0.10862 0.00108 32 1PZ -0.04551 0.18858 -0.27047 0.04904 0.37580 33 15 H 1S -0.03503 -0.02577 -0.20538 0.00867 0.28235 34 16 H 1S 0.02447 -0.09097 0.20013 0.03148 -0.27943 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05748 0.04454 0.08129 0.01823 0.04926 2 1PX -0.46796 0.03578 0.47982 -0.03012 0.34799 3 1PY -0.15999 0.03844 0.14468 0.00646 0.09821 4 1PZ 0.26445 0.04220 -0.28362 0.02147 -0.17991 5 2 H 1S -0.00649 0.09706 -0.01204 0.07275 -0.01733 6 3 H 1S 0.04130 -0.00878 -0.00710 0.00185 0.02127 7 4 C 1S -0.00049 -0.00636 0.00426 -0.01677 0.05367 8 1PX -0.20618 0.34204 -0.22898 0.34357 -0.30371 9 1PY -0.03527 0.02189 -0.04735 0.00929 -0.00292 10 1PZ 0.25376 -0.29692 0.20908 -0.29244 0.29854 11 5 H 1S -0.05372 0.00671 0.03354 0.01098 -0.00101 12 6 C 1S 0.00047 -0.00636 0.00425 0.01676 -0.05367 13 1PX 0.20701 0.34154 -0.22883 -0.34368 0.30369 14 1PY -0.03528 -0.02175 0.04732 0.00926 -0.00288 15 1PZ -0.25448 -0.29631 0.20898 0.29254 -0.29854 16 7 C 1S 0.05757 0.04440 0.08128 -0.01819 -0.04923 17 1PX 0.46804 0.03466 0.47981 0.03034 -0.34795 18 1PY -0.16005 -0.03806 -0.14464 0.00639 0.09816 19 1PZ -0.26440 0.04282 -0.28369 -0.02159 0.17994 20 8 H 1S -0.04132 -0.00867 -0.00709 -0.00186 -0.02128 21 9 H 1S 0.05373 0.00659 0.03354 -0.01096 0.00101 22 10 H 1S 0.00674 0.09703 -0.01200 -0.07274 0.01732 23 11 C 1S 0.02548 -0.07515 -0.04535 -0.07012 -0.05848 24 1PX 0.21854 0.47710 0.21400 0.48725 0.34850 25 1PY -0.02260 0.10001 0.04213 0.07028 0.05630 26 1PZ -0.10915 -0.18558 -0.09076 -0.19697 -0.14641 27 12 H 1S 0.07566 -0.02362 -0.04277 0.03129 0.00196 28 13 H 1S 0.05216 -0.01011 -0.04854 0.04301 -0.00083 29 14 C 1S -0.02567 -0.07507 -0.04536 0.07008 0.05846 30 1PX -0.21739 0.47757 0.21421 -0.48713 -0.34844 31 1PY -0.02282 -0.09996 -0.04217 0.07027 0.05629 32 1PZ 0.10871 -0.18598 -0.09093 0.19702 0.14650 33 15 H 1S -0.05222 -0.01006 -0.04856 -0.04308 0.00079 34 16 H 1S -0.07566 -0.02338 -0.04271 -0.03125 -0.00192 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03957 -0.14403 -0.02933 -0.01857 0.14542 2 1PX -0.13002 0.22021 0.00113 0.00919 -0.10932 3 1PY 0.22594 -0.08932 0.00177 -0.04007 0.40399 4 1PZ -0.02702 0.31188 -0.00558 -0.01835 0.07999 5 2 H 1S -0.07520 -0.20585 0.01972 0.03865 -0.28615 6 3 H 1S 0.24693 0.04555 0.02650 -0.02842 0.29819 7 4 C 1S 0.14338 0.07216 -0.00612 0.02416 -0.24202 8 1PX -0.05716 0.29667 -0.00658 0.00119 -0.07227 9 1PY 0.56923 -0.06230 -0.03709 -0.01708 0.15068 10 1PZ -0.04734 0.29520 0.00640 0.00456 -0.06968 11 5 H 1S 0.11079 0.31073 -0.01456 -0.02075 0.16614 12 6 C 1S -0.14338 0.07216 0.00631 0.02413 -0.24194 13 1PX 0.05715 0.29669 0.00664 0.00119 -0.07228 14 1PY 0.56922 0.06227 -0.03695 0.01746 -0.15072 15 1PZ 0.04742 0.29521 -0.00630 0.00464 -0.06972 16 7 C 1S -0.03958 -0.14404 0.02910 -0.01885 0.14539 17 1PX 0.13002 0.22023 -0.00103 0.00923 -0.10932 18 1PY 0.22593 0.08925 0.00209 0.04004 -0.40395 19 1PZ 0.02706 0.31191 0.00544 -0.01830 0.07986 20 8 H 1S -0.24691 0.04557 -0.02667 -0.02815 0.29816 21 9 H 1S -0.11077 0.31074 0.01446 -0.02087 0.16608 22 10 H 1S 0.07521 -0.20586 -0.01938 0.03875 -0.28606 23 11 C 1S 0.01088 0.00309 0.20506 -0.02582 0.01625 24 1PX -0.00022 -0.01141 -0.06895 -0.17177 -0.00049 25 1PY 0.02360 -0.00191 0.62759 0.01847 -0.01624 26 1PZ 0.00049 -0.00453 0.02411 -0.39946 -0.04777 27 12 H 1S 0.00329 -0.00748 0.16505 -0.36644 -0.06345 28 13 H 1S 0.00906 0.00535 0.16727 0.41168 0.02800 29 14 C 1S -0.01089 0.00309 -0.20531 -0.02406 0.01619 30 1PX 0.00022 -0.01144 0.06733 -0.17254 -0.00055 31 1PY 0.02360 0.00181 0.62739 -0.02415 0.01619 32 1PZ -0.00048 -0.00454 -0.02789 -0.39915 -0.04781 33 15 H 1S -0.00908 0.00540 -0.16364 0.41314 0.02808 34 16 H 1S -0.00327 -0.00745 -0.16822 -0.36496 -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 0.21337 -0.16681 0.39965 -0.00828 0.18661 2 1PX -0.23199 -0.01941 0.04585 0.01073 0.05086 3 1PY 0.03879 -0.11576 -0.14272 0.01536 -0.36973 4 1PZ -0.34138 -0.15126 0.14478 -0.01120 -0.00777 5 2 H 1S 0.20139 0.31416 -0.32117 -0.00306 -0.02472 6 3 H 1S -0.14851 -0.00140 -0.38445 0.00011 -0.43421 7 4 C 1S -0.35228 0.34017 -0.00626 -0.07385 0.15144 8 1PX -0.24863 -0.13165 -0.05830 0.04257 0.07862 9 1PY 0.03116 0.05539 0.03316 0.00480 0.28445 10 1PZ -0.17393 -0.15566 -0.08052 0.07042 0.10163 11 5 H 1S 0.04825 -0.39971 -0.05179 0.11435 0.11023 12 6 C 1S 0.35230 -0.34027 -0.00622 0.07374 -0.15138 13 1PX 0.24861 0.13164 -0.05827 -0.04254 -0.07866 14 1PY 0.03116 0.05530 -0.03316 0.00472 0.28451 15 1PZ 0.17392 0.15566 -0.08049 -0.07038 -0.10165 16 7 C 1S -0.21340 0.16686 0.39964 0.00833 -0.18660 17 1PX 0.23200 0.01938 0.04592 -0.01077 -0.05085 18 1PY 0.03868 -0.11587 0.14272 0.01538 -0.36979 19 1PZ 0.34138 0.15121 0.14483 0.01117 0.00778 20 8 H 1S 0.14857 0.00144 -0.38448 -0.00016 0.43427 21 9 H 1S -0.04829 0.39980 -0.05178 -0.11420 -0.11033 22 10 H 1S -0.20139 -0.31420 -0.32118 0.00305 0.02464 23 11 C 1S 0.00714 -0.08901 0.09925 -0.47075 0.02681 24 1PX 0.01921 -0.03850 0.02249 -0.13194 -0.00496 25 1PY 0.00770 -0.02379 -0.06786 -0.03109 0.04024 26 1PZ -0.00271 -0.01452 -0.01960 -0.06230 -0.02912 27 12 H 1S -0.00434 0.03598 -0.10357 0.25304 -0.01886 28 13 H 1S -0.00314 0.07168 -0.07818 0.40768 0.02320 29 14 C 1S -0.00717 0.08901 0.09915 0.47081 -0.02678 30 1PX -0.01919 0.03851 0.02249 0.13193 0.00497 31 1PY 0.00768 -0.02377 0.06796 -0.03099 0.04028 32 1PZ 0.00279 0.01454 -0.01956 0.06225 0.02912 33 15 H 1S 0.00310 -0.07170 -0.07822 -0.40770 -0.02324 34 16 H 1S 0.00445 -0.03596 -0.10348 -0.25314 0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09243 -0.00040 0.10168 -0.31167 2 1PX -0.12664 0.00496 0.04617 -0.02348 3 1PY -0.14325 -0.02431 0.01144 -0.08959 4 1PZ -0.22874 -0.01002 0.05700 -0.17361 5 2 H 1S 0.17200 0.01503 -0.12844 0.38437 6 3 H 1S -0.19923 -0.02485 -0.06146 0.10421 7 4 C 1S -0.29821 0.01276 0.01749 -0.06277 8 1PX 0.06808 0.01002 -0.03856 0.19797 9 1PY 0.24348 0.02360 -0.01512 0.05205 10 1PZ 0.12825 0.01376 -0.02871 0.26129 11 5 H 1S 0.39643 0.01055 -0.05137 0.28377 12 6 C 1S -0.29819 -0.01255 0.01766 0.06277 13 1PX 0.06808 -0.01055 -0.03849 -0.19798 14 1PY -0.24342 0.02378 0.01481 0.05209 15 1PZ 0.12818 -0.01416 -0.02859 -0.26128 16 7 C 1S 0.09235 0.00190 0.10174 0.31165 17 1PX -0.12663 -0.00432 0.04623 0.02350 18 1PY 0.14320 -0.02441 -0.01114 -0.08965 19 1PZ -0.22870 0.01079 0.05685 0.17358 20 8 H 1S -0.19910 0.02388 -0.06182 -0.10418 21 9 H 1S 0.39636 -0.01122 -0.05129 -0.28377 22 10 H 1S 0.17203 -0.01683 -0.12828 -0.38436 23 11 C 1S -0.04500 -0.11001 -0.35849 0.06482 24 1PX -0.00377 0.16359 -0.05344 -0.01034 25 1PY 0.03321 -0.00324 0.27296 -0.01623 26 1PZ 0.00743 0.45151 0.04429 0.00117 27 12 H 1S 0.04556 0.42887 0.37129 -0.05670 28 13 H 1S 0.04079 -0.26881 0.33330 -0.05602 29 14 C 1S -0.04517 0.10504 -0.35991 -0.06474 30 1PX -0.00377 -0.16441 -0.05106 0.01036 31 1PY -0.03322 -0.00725 -0.27290 -0.01617 32 1PZ 0.00749 -0.45083 0.05068 -0.00116 33 15 H 1S 0.04089 0.27341 0.32950 0.05594 34 16 H 1S 0.04571 -0.42370 0.37718 0.05664 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03118 0.98518 3 1PY -0.03049 0.00292 1.08812 4 1PZ 0.03544 0.02437 0.04793 1.07116 5 2 H 1S 0.55217 0.24677 0.30645 0.70774 0.85080 6 3 H 1S 0.55287 0.07275 -0.80673 -0.10567 -0.00634 7 4 C 1S 0.29853 -0.33399 0.25614 -0.27035 0.00167 8 1PX 0.36409 0.19645 0.34415 -0.51657 -0.02993 9 1PY -0.23885 0.30664 -0.06655 0.18077 0.00607 10 1PZ 0.25175 -0.62763 0.12775 0.07685 0.00068 11 5 H 1S -0.01270 0.01419 -0.00702 0.02011 0.07758 12 6 C 1S -0.00276 0.00241 -0.01311 -0.00890 -0.01652 13 1PX 0.00709 0.00220 0.01876 0.01477 0.03882 14 1PY 0.00748 -0.02565 0.01553 -0.00069 0.01708 15 1PZ -0.01580 0.02079 -0.00114 -0.01488 -0.03439 16 7 C 1S -0.03375 -0.04138 -0.02945 0.01850 0.00452 17 1PX -0.04139 -0.22932 -0.07224 0.12794 0.00086 18 1PY 0.02945 0.07222 0.02695 -0.04456 -0.01640 19 1PZ 0.01851 0.12798 0.04459 -0.11509 0.00241 20 8 H 1S 0.01343 0.01322 0.00996 -0.00218 0.00060 21 9 H 1S 0.03982 -0.05911 0.02668 -0.02001 0.00759 22 10 H 1S 0.00452 0.00086 0.01641 0.00242 0.04883 23 11 C 1S 0.01373 0.10900 0.04826 -0.06669 0.00531 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0.01343 -0.00277 0.00709 -0.00748 -0.01580 17 1PX 0.01322 0.00241 0.00221 0.02565 0.02079 18 1PY -0.00996 0.01311 -0.01876 0.01553 0.00114 19 1PZ -0.00218 -0.00890 0.01476 0.00070 -0.01488 20 8 H 1S 0.00219 0.04892 -0.00308 0.06705 0.00971 21 9 H 1S -0.01274 -0.01954 0.00765 -0.01995 -0.01000 22 10 H 1S 0.00060 -0.01653 0.03881 -0.01708 -0.03439 23 11 C 1S -0.00498 -0.00181 -0.02102 -0.00429 0.02367 24 1PX 0.00257 0.00221 -0.00768 0.00048 0.01321 25 1PY -0.00106 0.00068 0.02389 0.00599 -0.02096 26 1PZ -0.00025 0.00571 -0.00272 -0.00784 0.00324 27 12 H 1S 0.00619 0.00072 -0.02825 -0.00429 0.02080 28 13 H 1S 0.00681 0.00801 -0.03160 -0.00795 0.03351 29 14 C 1S 0.00903 -0.00625 -0.03932 -0.00579 0.02947 30 1PX 0.00543 0.01330 0.21618 0.02321 -0.17254 31 1PY -0.01367 -0.00012 -0.02932 -0.00578 0.02463 32 1PZ -0.00214 -0.00548 -0.08629 -0.01110 0.06741 33 15 H 1S -0.00197 0.00204 0.00865 0.00212 -0.00719 34 16 H 1S -0.00233 0.00161 0.00247 -0.00098 -0.00103 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX 0.00766 -0.05278 1.00956 14 1PY 0.01995 0.02899 -0.02693 0.99309 15 1PZ -0.01000 -0.03461 0.00523 -0.02305 1.05069 16 7 C 1S 0.03982 0.29853 0.36407 0.23883 0.25180 17 1PX -0.05911 -0.33399 0.19643 -0.30655 -0.62768 18 1PY -0.02668 -0.25609 -0.34406 -0.06651 -0.12776 19 1PZ -0.02001 -0.27039 -0.51664 -0.18079 0.07683 20 8 H 1S -0.01274 -0.01343 -0.01604 -0.00252 -0.00266 21 9 H 1S -0.01510 0.56720 -0.42552 0.38011 -0.56409 22 10 H 1S 0.00759 0.00167 -0.02993 -0.00607 0.00068 23 11 C 1S 0.00421 -0.00625 -0.03933 0.00579 0.02948 24 1PX -0.02530 0.01331 0.21618 -0.02318 -0.17254 25 1PY -0.00142 0.00012 0.02931 -0.00578 -0.02462 26 1PZ 0.00860 -0.00548 -0.08625 0.01108 0.06738 27 12 H 1S 0.00669 0.00161 0.00247 0.00098 -0.00103 28 13 H 1S 0.00015 0.00203 0.00865 -0.00212 -0.00719 29 14 C 1S 0.00346 -0.00181 -0.02101 0.00428 0.02367 30 1PX -0.00329 0.00221 -0.00771 -0.00048 0.01322 31 1PY 0.00007 -0.00068 -0.02388 0.00599 0.02096 32 1PZ 0.00161 0.00572 -0.00273 0.00784 0.00325 33 15 H 1S 0.00247 0.00801 -0.03163 0.00794 0.03354 34 16 H 1S 0.00308 0.00072 -0.02821 0.00428 0.02076 16 17 18 19 20 16 7 C 1S 1.12398 17 1PX 0.03118 0.98519 18 1PY 0.03049 -0.00293 1.08814 19 1PZ 0.03545 0.02439 -0.04793 1.07114 20 8 H 1S 0.55287 0.07277 0.80674 -0.10552 0.86534 21 9 H 1S -0.01270 0.01419 0.00702 0.02011 -0.01991 22 10 H 1S 0.55216 0.24684 -0.30661 0.70766 -0.00635 23 11 C 1S -0.00427 0.00869 0.00408 -0.01255 0.00903 24 1PX 0.03244 0.00866 -0.00737 0.01816 0.00544 25 1PY 0.00092 -0.02250 0.01017 0.01455 0.01366 26 1PZ -0.01398 -0.00304 0.00281 -0.00978 -0.00215 27 12 H 1S 0.00882 0.03343 -0.01342 -0.01843 -0.00233 28 13 H 1S 0.00896 0.03437 -0.01416 -0.02079 -0.00197 29 14 C 1S 0.01372 0.10897 -0.04823 -0.06669 -0.00498 30 1PX -0.13450 -0.39976 0.14902 0.22202 0.00256 31 1PY 0.01942 0.08577 -0.01732 -0.04991 0.00106 32 1PZ 0.04805 0.17385 -0.05797 -0.09431 -0.00025 33 15 H 1S -0.00043 0.02492 -0.00040 -0.01254 0.00681 34 16 H 1S 0.00667 0.01388 -0.00271 -0.01079 0.00619 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.07758 0.85080 23 11 C 1S 0.00346 -0.00851 1.11901 24 1PX -0.00330 0.05382 0.01112 1.02285 25 1PY -0.00007 0.00734 -0.05838 -0.00965 1.02275 26 1PZ 0.00160 -0.01922 -0.00606 0.03900 0.00818 27 12 H 1S 0.00308 0.00253 0.55446 -0.14419 -0.39670 28 13 H 1S 0.00247 0.00585 0.55473 0.38378 -0.39841 29 14 C 1S 0.00421 0.00531 0.30557 -0.07400 0.49433 30 1PX -0.02529 -0.02224 -0.07393 0.66171 0.05183 31 1PY 0.00142 -0.00136 -0.49432 -0.05171 -0.64642 32 1PZ 0.00861 0.01235 0.03039 -0.22474 -0.01992 33 15 H 1S 0.00015 0.00609 -0.00971 0.01902 -0.01501 34 16 H 1S 0.00670 0.00106 -0.00744 0.01683 -0.01203 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69504 0.85614 28 13 H 1S 0.59535 -0.01059 0.86255 29 14 C 1S 0.03014 -0.00745 -0.00971 1.11901 30 1PX -0.22465 0.01685 0.01900 0.01112 1.02285 31 1PY 0.02026 0.01203 0.01500 0.05837 0.00966 32 1PZ 0.19349 0.00264 -0.01896 -0.00609 0.03902 33 15 H 1S -0.01896 0.07691 -0.02605 0.55474 0.38381 34 16 H 1S 0.00266 -0.02616 0.07692 0.55445 -0.14445 31 32 33 34 31 1PY 1.02275 32 1PZ -0.00813 1.11571 33 15 H 1S 0.39876 0.59507 0.86255 34 16 H 1S 0.39636 -0.69519 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98518 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00956 9 1PY 0.00000 0.00000 0.00000 0.99308 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00956 14 1PY 0.00000 0.00000 0.00000 0.99309 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12398 17 1PX 0.00000 0.98519 18 1PY 0.00000 0.00000 1.08814 19 1PZ 0.00000 0.00000 0.00000 1.07114 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 0.86250 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 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 1.02275 32 1PZ 0.00000 1.11571 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 1.12398 2 1PX 0.98518 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00956 9 1PY 0.99308 10 1PZ 1.05070 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00956 14 1PY 0.99309 15 1PZ 1.05069 16 7 C 1S 1.12398 17 1PX 0.98519 18 1PY 1.08814 19 1PZ 1.07114 20 8 H 1S 0.86534 21 9 H 1S 0.86250 22 10 H 1S 0.85080 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02275 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11571 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 4.268441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153909 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153899 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862496 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850795 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280334 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862555 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268441 2 H 0.149204 3 H 0.134658 4 C -0.153909 5 H 0.137503 6 C -0.153899 7 C -0.268442 8 H 0.134660 9 H 0.137504 10 H 0.149205 11 C -0.280334 12 H 0.143861 13 H 0.137445 14 C -0.280327 15 H 0.137454 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015421 4 C -0.016406 6 C -0.016395 7 C 0.015424 11 C 0.000972 14 C 0.000984 APT charges: 1 1 C -0.219729 2 H 0.122225 3 H 0.154933 4 C -0.194378 5 H 0.154273 6 C -0.194372 7 C -0.219733 8 H 0.154930 9 H 0.154274 10 H 0.122223 11 C -0.303783 12 H 0.135721 13 H 0.150687 14 C -0.303753 15 H 0.150709 16 H 0.135699 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057429 4 C -0.040105 6 C -0.040098 7 C 0.057420 11 C -0.017375 14 C -0.017345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= 0.0000 Z= 0.1479 Tot= 0.5517 N-N= 1.440470510861D+02 E-N=-2.461440972260D+02 KE=-2.102705490780D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952663 -0.971429 3 O -0.926215 -0.941259 4 O -0.805966 -0.818326 5 O -0.751843 -0.777569 6 O -0.656495 -0.680203 7 O -0.619262 -0.613089 8 O -0.588260 -0.586492 9 O -0.530477 -0.499587 10 O -0.512340 -0.489802 11 O -0.501745 -0.505151 12 O -0.462283 -0.453816 13 O -0.461051 -0.480593 14 O -0.440226 -0.447715 15 O -0.429252 -0.457707 16 O -0.327548 -0.360858 17 O -0.325329 -0.354727 18 V 0.017316 -0.260072 19 V 0.030668 -0.254561 20 V 0.098259 -0.218327 21 V 0.184948 -0.168038 22 V 0.193655 -0.188129 23 V 0.209695 -0.151707 24 V 0.210101 -0.237059 25 V 0.216290 -0.211608 26 V 0.218225 -0.178901 27 V 0.224917 -0.243699 28 V 0.229011 -0.244547 29 V 0.234955 -0.245866 30 V 0.238251 -0.189012 31 V 0.239727 -0.207082 32 V 0.244457 -0.201743 33 V 0.244616 -0.228606 34 V 0.249275 -0.209642 Total kinetic energy from orbitals=-2.102705490780D+01 Exact polarizability: 62.760 0.000 67.157 6.715 0.000 33.560 Approx polarizability: 52.477 0.000 60.151 7.643 0.000 24.973 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 --- -948.6911 -2.3454 -1.0220 -0.1435 -0.0062 2.8648 Low frequencies --- 4.8763 145.1022 200.5175 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5140165 4.9023099 3.6312073 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 -- -948.6911 145.1021 200.5175 Red. masses -- 6.8313 2.0455 4.7261 Frc consts -- 3.6225 0.0254 0.1120 IR Inten -- 15.7430 0.5782 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.15 -0.10 2 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 3 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 8 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 9 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 10 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 11 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.02 -0.21 0.09 12 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 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 0.02 -0.21 -0.09 15 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 16 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3427 355.0768 406.8802 Red. masses -- 2.6565 2.7485 2.0295 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6344 1.2558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 3 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 8 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 9 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 10 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 12 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 13 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 15 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 16 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 7 8 9 A A A Frequencies -- 467.4871 592.4229 662.0131 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5588 3.2333 5.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 3 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 4 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 8 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 9 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 10 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 11 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 13 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 14 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 16 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.08 -0.08 10 11 12 A A A Frequencies -- 712.9436 796.7835 863.1646 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7736 0.0022 9.0536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 3 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 4 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 6 0.00 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 8 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 9 1 -0.28 0.02 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 10 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 11 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 12 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.04 -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 -- 897.9848 924.2021 927.0385 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8905 26.7862 0.8797 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.05 0.01 0.02 3 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 5 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 7 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 8 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 9 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 10 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.24 0.01 0.07 -0.10 -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 -0.23 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 16 17 18 A A A Frequencies -- 954.6880 973.5355 1035.6117 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4559 2.0757 0.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 2 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 3 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 7 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 8 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 9 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 10 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 11 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.20 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 0.21 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8393 1092.2922 1092.6705 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1505 111.4720 1.9996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 0.06 0.03 -0.04 2 1 0.15 -0.31 0.10 0.33 0.05 -0.11 -0.32 -0.14 0.15 3 1 -0.39 0.05 -0.28 0.25 0.04 -0.15 -0.32 -0.03 0.10 4 6 -0.01 -0.06 -0.07 0.00 -0.02 -0.02 -0.01 -0.02 0.00 5 1 -0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 -0.08 0.04 6 6 0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 -0.02 0.00 7 6 0.01 0.10 -0.04 -0.06 0.02 0.05 -0.06 0.03 0.04 8 1 0.39 0.05 0.28 0.25 -0.04 -0.15 0.32 -0.03 -0.09 9 1 0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 -0.08 -0.04 10 1 -0.15 -0.31 -0.10 0.33 -0.05 -0.11 0.32 -0.14 -0.15 11 6 -0.03 0.00 0.01 -0.04 -0.01 0.02 0.09 0.01 -0.02 12 1 0.20 0.04 -0.05 0.36 0.08 -0.11 -0.35 -0.01 0.07 13 1 0.13 0.02 -0.08 0.30 0.07 -0.16 -0.26 -0.09 0.13 14 6 0.03 0.00 -0.01 -0.05 0.01 0.02 -0.09 0.01 0.02 15 1 -0.13 0.02 0.08 0.31 -0.07 -0.16 0.26 -0.09 -0.13 16 1 -0.20 0.04 0.05 0.37 -0.08 -0.11 0.34 -0.01 -0.07 22 23 24 A A A Frequencies -- 1132.4229 1176.4487 1247.8486 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3244 3.2344 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 3 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 6 0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 8 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 9 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 10 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.03 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 13 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 16 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0791 1306.1286 1324.1619 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1896 0.3237 23.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 3 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 4 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 9 1 0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 10 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 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 -0.28 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 0.29 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 -- 1328.2339 1388.7060 1443.9529 Red. masses -- 1.1035 2.1697 3.9004 Frc consts -- 1.1470 2.4654 4.7914 IR Inten -- 9.6767 15.5361 1.3774 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 0.03 0.08 -0.06 2 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 -0.25 -0.08 0.09 3 1 -0.26 0.00 -0.42 0.25 0.06 0.41 -0.24 0.02 -0.05 4 6 0.02 -0.03 0.03 0.07 0.12 0.07 0.05 -0.21 0.04 5 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 -0.09 0.03 0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.07 0.05 0.21 0.04 7 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 0.03 -0.08 -0.06 8 1 0.26 0.00 0.42 0.25 -0.06 0.41 -0.24 -0.02 -0.05 9 1 0.06 0.17 0.05 0.15 0.18 0.18 -0.09 -0.03 0.01 10 1 0.15 0.44 0.09 0.01 0.32 0.01 -0.25 0.08 0.09 11 6 0.00 0.00 0.00 -0.02 0.04 0.01 -0.07 0.26 0.03 12 1 0.00 -0.02 0.01 0.08 -0.03 0.02 0.30 -0.05 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 0.06 0.12 31 32 33 A A A Frequencies -- 1605.8649 1609.6733 2704.6856 Red. masses -- 8.9517 7.0476 1.0872 Frc consts -- 13.6010 10.7589 4.6859 IR Inten -- 1.6016 0.1673 0.7442 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 0.01 0.01 2 1 0.11 0.14 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 3 1 0.05 -0.09 0.04 -0.02 -0.16 -0.09 0.01 -0.08 0.00 4 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 6 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 7 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 0.05 0.09 0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 9 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 10 1 0.11 -0.14 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 12 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 13 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 14 6 0.01 -0.39 0.00 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 -0.11 0.00 -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 -0.02 -0.06 0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7041 2711.7433 2735.8114 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4447 10.0130 86.9572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.18 0.16 0.53 0.16 0.16 0.49 -0.01 -0.01 -0.03 3 1 -0.05 0.36 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 4 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 8 1 -0.05 -0.35 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 9 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 10 1 0.18 -0.16 0.53 -0.17 0.16 -0.49 -0.01 0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 0.00 -0.02 -0.02 0.01 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 -- 2752.0783 2758.4342 2762.5917 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8809 90.7831 28.1765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 2 1 -0.04 -0.03 -0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 3 1 0.02 -0.16 -0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 4 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 6 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 7 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 8 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 9 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 10 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 12 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 13 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 15 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 16 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7500 2771.6718 2774.1355 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0696 24.7743 140.9213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 2 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 3 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 8 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 9 1 0.34 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 10 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 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 0.16 0.04 0.12 0.20 0.07 0.22 0.37 13 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 14 6 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 15 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 16 1 0.03 -0.10 0.17 0.04 -0.12 0.20 -0.07 0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 410.25479 466.79472 734.92710 X 0.99964 -0.00001 0.02686 Y 0.00001 1.00000 0.00000 Z -0.02686 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39907 3.86624 2.45567 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.2 (Joules/Mol) 81.09349 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.50 391.84 510.88 585.41 (Kelvin) 672.61 852.36 952.49 1025.77 1146.39 1241.90 1292.00 1329.72 1333.80 1373.58 1400.70 1490.01 1507.61 1571.56 1572.11 1629.30 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.04 2077.52 2310.48 2315.96 3891.43 3897.22 3901.59 3936.22 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 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 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.933 Vibration 1 0.616 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129043D-45 -45.889265 -105.663937 Total V=0 0.356949D+14 13.552607 31.206030 Vib (Bot) 0.328760D-58 -58.483121 -134.662362 Vib (Bot) 1 0.139937D+01 0.145932 0.336020 Vib (Bot) 2 0.994207D+00 -0.002523 -0.005810 Vib (Bot) 3 0.708776D+00 -0.149491 -0.344216 Vib (Bot) 4 0.517884D+00 -0.285767 -0.658003 Vib (Bot) 5 0.435839D+00 -0.360674 -0.830482 Vib (Bot) 6 0.361573D+00 -0.441804 -1.017290 Vib (Bot) 7 0.254011D+00 -0.595147 -1.370376 Vib (V=0) 0.909392D+01 0.958751 2.207606 Vib (V=0) 1 0.198601D+01 0.297982 0.686128 Vib (V=0) 2 0.161286D+01 0.207595 0.478006 Vib (V=0) 3 0.136739D+01 0.135892 0.312903 Vib (V=0) 4 0.121986D+01 0.086311 0.198739 Vib (V=0) 5 0.116329D+01 0.065689 0.151254 Vib (V=0) 6 0.111704D+01 0.048068 0.110680 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 0.134295D+06 5.128058 11.807791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012581 0.000014360 -0.000008363 2 1 -0.000004386 0.000003185 0.000000696 3 1 0.000003887 -0.000000234 -0.000001673 4 6 0.000003481 -0.000022620 0.000009899 5 1 -0.000000095 -0.000000620 0.000000074 6 6 0.000012939 0.000018045 0.000016373 7 6 -0.000010819 -0.000008320 -0.000014238 8 1 -0.000001624 0.000000717 -0.000001729 9 1 0.000000652 0.000000128 -0.000000157 10 1 -0.000003543 0.000002414 0.000001572 11 6 0.000009563 0.000020774 -0.000003143 12 1 -0.000000260 0.000000273 0.000001428 13 1 0.000007380 -0.000005237 -0.000003195 14 6 -0.000014901 -0.000019308 0.000004756 15 1 0.000004234 -0.000001685 -0.000001679 16 1 0.000006073 -0.000001872 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022620 RMS 0.000008649 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021577 RMS 0.000003728 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 --- -0.08686 0.00151 0.00587 0.00683 0.00938 Eigenvalues --- 0.01081 0.01207 0.01687 0.01856 0.01990 Eigenvalues --- 0.02061 0.02384 0.02530 0.02727 0.02992 Eigenvalues --- 0.03273 0.03920 0.04034 0.04185 0.04437 Eigenvalues --- 0.04835 0.05450 0.06107 0.06754 0.08656 Eigenvalues --- 0.10741 0.10907 0.12333 0.22253 0.22522 Eigenvalues --- 0.24527 0.24858 0.26464 0.26889 0.26953 Eigenvalues --- 0.27133 0.27380 0.27716 0.39293 0.54080 Eigenvalues --- 0.55479 0.63900 Eigenvectors required to have negative eigenvalues: R12 R4 D25 A19 D28 1 -0.53382 -0.53375 -0.17519 -0.16923 -0.16543 R7 R17 R13 D53 D5 1 -0.15248 0.15126 -0.14793 -0.14584 0.13601 Angle between quadratic step and forces= 79.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018267 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60741 -0.00002 0.00000 -0.00003 -0.00003 2.60738 R4 3.99623 0.00000 0.00000 0.00003 0.00003 3.99626 R5 4.29923 0.00000 0.00000 0.00064 0.00064 4.29987 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66658 0.00001 0.00000 0.00003 0.00003 2.66661 R8 2.60741 -0.00002 0.00000 -0.00003 -0.00003 2.60738 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R11 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R12 3.99632 0.00000 0.00000 -0.00005 -0.00005 3.99626 R13 4.40839 0.00000 0.00000 -0.00001 -0.00001 4.40839 R14 4.29983 0.00000 0.00000 0.00004 0.00004 4.29987 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.61118 -0.00002 0.00000 -0.00003 -0.00003 2.61114 R18 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R19 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A2 2.12524 0.00000 0.00000 -0.00004 -0.00004 2.12521 A3 1.52528 0.00000 0.00000 0.00010 0.00010 1.52537 A4 2.11109 0.00000 0.00000 0.00003 0.00003 2.11113 A5 1.78145 0.00000 0.00000 -0.00010 -0.00010 1.78134 A6 1.74403 0.00000 0.00000 -0.00002 -0.00002 1.74401 A7 1.42017 0.00000 0.00000 -0.00023 -0.00023 1.41994 A8 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A9 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A13 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A14 2.11116 0.00000 0.00000 -0.00003 -0.00003 2.11113 A15 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A16 1.74391 0.00000 0.00000 0.00010 0.00010 1.74401 A17 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A18 1.78136 0.00000 0.00000 -0.00002 -0.00002 1.78134 A19 1.41984 0.00000 0.00000 0.00011 0.00011 1.41994 A20 1.57203 0.00000 0.00000 0.00006 0.00006 1.57209 A21 1.56395 0.00000 0.00000 0.00005 0.00005 1.56401 A22 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A23 1.99330 0.00000 0.00000 -0.00005 -0.00005 1.99325 A24 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A25 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A26 1.38569 0.00000 0.00000 -0.00019 -0.00019 1.38550 A27 1.91783 0.00000 0.00000 0.00006 0.00006 1.91790 A28 1.56385 0.00000 0.00000 0.00016 0.00016 1.56401 A29 1.57215 0.00000 0.00000 -0.00006 -0.00006 1.57209 A30 1.72092 0.00000 0.00000 0.00021 0.00021 1.72113 A31 2.04307 0.00000 0.00000 -0.00010 -0.00010 2.04296 A32 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A33 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A34 1.99329 0.00000 0.00000 -0.00005 -0.00005 1.99325 D1 1.38509 0.00000 0.00000 -0.00016 -0.00016 1.38493 D2 -2.14202 0.00000 0.00000 -0.00012 -0.00012 -2.14214 D3 -0.39558 0.00000 0.00000 -0.00009 -0.00009 -0.39566 D4 -2.73955 0.00000 0.00000 0.00002 0.00002 -2.73953 D5 0.58421 0.00000 0.00000 0.00004 0.00004 0.58425 D6 -0.01225 0.00000 0.00000 0.00006 0.00006 -0.01219 D7 -2.97167 0.00000 0.00000 0.00008 0.00008 -2.97159 D8 1.91879 0.00000 0.00000 -0.00007 -0.00007 1.91871 D9 -1.04064 0.00000 0.00000 -0.00005 -0.00005 -1.04069 D10 2.92141 0.00000 0.00000 0.00037 0.00037 2.92179 D11 0.92811 0.00000 0.00000 0.00043 0.00043 0.92854 D12 -1.21747 0.00000 0.00000 0.00038 0.00038 -1.21709 D13 0.94320 0.00000 0.00000 0.00034 0.00034 0.94354 D14 -1.05010 0.00000 0.00000 0.00039 0.00039 -1.04971 D15 3.08751 0.00000 0.00000 0.00035 0.00035 3.08785 D16 -1.23584 0.00000 0.00000 0.00035 0.00035 -1.23549 D17 3.05404 0.00000 0.00000 0.00040 0.00040 3.05445 D18 0.90846 0.00000 0.00000 0.00036 0.00036 0.90882 D19 0.87083 0.00000 0.00000 0.00030 0.00030 0.87113 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.96267 0.00000 0.00000 -0.00006 -0.00006 2.96261 D22 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D23 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D24 2.97166 0.00000 0.00000 -0.00006 -0.00006 2.97159 D25 -0.58406 0.00000 0.00000 -0.00019 -0.00019 -0.58425 D26 1.04079 0.00000 0.00000 -0.00010 -0.00010 1.04069 D27 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D28 2.73966 0.00000 0.00000 -0.00013 -0.00013 2.73953 D29 -1.91868 0.00000 0.00000 -0.00004 -0.00004 -1.91871 D30 2.14211 0.00000 0.00000 0.00003 0.00003 2.14214 D31 -1.38483 0.00000 0.00000 -0.00010 -0.00010 -1.38493 D32 -0.90920 0.00000 0.00000 0.00038 0.00038 -0.90882 D33 -3.05477 0.00000 0.00000 0.00032 0.00032 -3.05445 D34 1.23512 0.00000 0.00000 0.00037 0.00037 1.23549 D35 -3.08824 0.00000 0.00000 0.00038 0.00038 -3.08785 D36 1.04938 0.00000 0.00000 0.00033 0.00033 1.04971 D37 -0.94391 0.00000 0.00000 0.00037 0.00037 -0.94354 D38 2.15267 0.00000 0.00000 0.00037 0.00037 2.15304 D39 -0.39867 0.00000 0.00000 -0.00009 -0.00009 -0.39876 D40 -1.96774 0.00000 0.00000 -0.00017 -0.00017 -1.96792 D41 1.57539 0.00000 0.00000 -0.00012 -0.00012 1.57527 D42 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D43 0.45711 0.00000 0.00000 -0.00033 -0.00033 0.45678 D44 1.78062 0.00000 0.00000 -0.00019 -0.00019 1.78043 D45 -1.78808 0.00000 0.00000 -0.00038 -0.00038 -1.78847 D46 1.78886 0.00000 0.00000 -0.00039 -0.00039 1.78847 D47 2.24555 0.00000 0.00000 -0.00031 -0.00031 2.24525 D48 -2.71413 0.00000 0.00000 -0.00016 -0.00016 -2.71429 D49 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D50 -1.77997 0.00000 0.00000 -0.00046 -0.00046 -1.78043 D51 -1.32328 0.00000 0.00000 -0.00037 -0.00037 -1.32365 D52 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D53 2.71471 0.00000 0.00000 -0.00042 -0.00042 2.71429 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-7.736026D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,13) 2.2751 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,14) 2.1148 -DE/DX = 0.0 ! ! R13 R(10,14) 2.3328 -DE/DX = 0.0 ! ! R14 R(10,15) 2.2754 -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) 113.3655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7675 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3919 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9567 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0693 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9257 -DE/DX = 0.0 ! ! A7 A(1,2,13) 81.3698 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1399 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7144 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3417 -DE/DX = 0.0 ! ! A11 A(4,6,7) 120.7129 -DE/DX = 0.0 ! ! A12 A(4,6,9) 118.3427 -DE/DX = 0.0 ! ! A13 A(7,6,9) 120.1409 -DE/DX = 0.0 ! ! A14 A(6,7,8) 120.9605 -DE/DX = 0.0 ! ! A15 A(6,7,10) 121.766 -DE/DX = 0.0 ! ! A16 A(6,7,14) 99.9185 -DE/DX = 0.0 ! ! A17 A(8,7,10) 113.3664 -DE/DX = 0.0 ! ! A18 A(8,7,14) 102.0645 -DE/DX = 0.0 ! ! A19 A(7,10,15) 81.3506 -DE/DX = 0.0 ! ! A20 A(1,11,12) 90.0707 -DE/DX = 0.0 ! ! A21 A(1,11,13) 89.6079 -DE/DX = 0.0 ! ! A22 A(1,11,14) 109.8912 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2077 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.65 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.8995 -DE/DX = 0.0 ! ! A26 A(2,13,11) 79.3943 -DE/DX = 0.0 ! ! A27 A(7,14,11) 109.8838 -DE/DX = 0.0 ! ! A28 A(7,14,15) 89.602 -DE/DX = 0.0 ! ! A29 A(7,14,16) 90.0775 -DE/DX = 0.0 ! ! A30 A(10,14,11) 98.6012 -DE/DX = 0.0 ! ! A31 A(10,14,16) 117.0592 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9028 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6499 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2073 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 79.3597 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -122.7288 -DE/DX = 0.0 ! ! D3 D(11,1,2,13) -22.6649 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -156.9647 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 33.4727 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -0.7018 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -170.2644 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) 109.9383 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) -59.6242 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 167.3847 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 53.1769 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -69.7556 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) 54.0414 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) -60.1664 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 176.901 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) -70.8085 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) 174.9837 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) 52.0512 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) 49.8949 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D21 D(1,4,6,9) 169.7487 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -169.7464 -DE/DX = 0.0 ! ! D23 D(5,4,6,9) 0.0024 -DE/DX = 0.0 ! ! D24 D(4,6,7,8) 170.2634 -DE/DX = 0.0 ! ! D25 D(4,6,7,10) -33.4642 -DE/DX = 0.0 ! ! D26 D(4,6,7,14) 59.6329 -DE/DX = 0.0 ! ! D27 D(9,6,7,8) 0.6984 -DE/DX = 0.0 ! ! D28 D(9,6,7,10) 156.9707 -DE/DX = 0.0 ! ! D29 D(9,6,7,14) -109.9322 -DE/DX = 0.0 ! ! D30 D(6,7,10,15) 122.734 -DE/DX = 0.0 ! ! D31 D(8,7,10,15) -79.345 -DE/DX = 0.0 ! ! D32 D(6,7,14,11) -52.0935 -DE/DX = 0.0 ! ! D33 D(6,7,14,15) -175.0254 -DE/DX = 0.0 ! ! D34 D(6,7,14,16) 70.7673 -DE/DX = 0.0 ! ! D35 D(8,7,14,11) -176.9429 -DE/DX = 0.0 ! ! D36 D(8,7,14,15) 60.1252 -DE/DX = 0.0 ! ! D37 D(8,7,14,16) -54.0821 -DE/DX = 0.0 ! ! D38 D(7,10,14,15) 123.3386 -DE/DX = 0.0 ! ! D39 D(1,11,13,2) -22.8422 -DE/DX = 0.0 ! ! D40 D(12,11,13,2) -112.7435 -DE/DX = 0.0 ! ! D41 D(14,11,13,2) 90.2633 -DE/DX = 0.0 ! ! D42 D(1,11,14,7) 0.0241 -DE/DX = 0.0 ! ! D43 D(1,11,14,10) 26.1906 -DE/DX = 0.0 ! ! D44 D(1,11,14,15) 102.0218 -DE/DX = 0.0 ! ! D45 D(1,11,14,16) -102.4497 -DE/DX = 0.0 ! ! D46 D(12,11,14,7) 102.4943 -DE/DX = 0.0 ! ! D47 D(12,11,14,10) 128.6608 -DE/DX = 0.0 ! ! D48 D(12,11,14,15) -155.508 -DE/DX = 0.0 ! ! D49 D(12,11,14,16) 0.0205 -DE/DX = 0.0 ! ! D50 D(13,11,14,7) -101.9846 -DE/DX = 0.0 ! ! D51 D(13,11,14,10) -75.8181 -DE/DX = 0.0 ! ! D52 D(13,11,14,15) 0.0131 -DE/DX = 0.0 ! ! D53 D(13,11,14,16) 155.5416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C6H10|SP3815|31-Oct-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.8036849295,-1.229435988,0.4846311862|H,-0.40 57012699,-0.9833562399,1.4641651395|H,-1.0209688709,-2.2821801809,0.36 1857265|C,-1.4139081419,-0.281318528,-0.3106676855|H,-2.1179298188,-0. 5870124843,-1.0841565327|C,-0.9826273565,1.0620991281,-0.2904354633|C, 0.0583820884,1.4558229592,0.5250846836|H,0.4954914866,2.4412229567,0.4 330685264|H,-1.3704594055,1.7414039671,-1.0490582729|H,0.2302625083,0. 9973373526,1.493940671|C,1.1764237723,-1.0984695121,-0.2461421146|H,0. 86657474,-1.5654185201,-1.1732639809|H,1.4964223922,-1.79648989,0.5172 740277|C,1.5986642306,0.2170674156,-0.2267286595|H,2.2586642247,0.5778 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.00001637,0.00001082,0.00000832,0.00001424,0.00000162,-0.00000072,0.00 000173,-0.00000065,-0.00000013,0.00000016,0.00000354,-0.00000241,-0.00 000157,-0.00000956,-0.00002077,0.00000314,0.00000026,-0.00000027,-0.00 000143,-0.00000738,0.00000524,0.00000320,0.00001490,0.00001931,-0.0000 0476,-0.00000423,0.00000168,0.00000168,-0.00000607,0.00000187,0.000000 62|||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 10:52:52 2017.