Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5784. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity gfprint integral =grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11737 1.42414 -0.03105 H 0.31184 1.81742 -0.95326 C -1.55794 1.13292 -0.07385 C 0.69212 1.22506 1.01699 H 1.74599 1.48493 0.97673 C -2.28495 0.62319 0.92863 H 0.33206 0.78589 1.94403 H -1.8485 0.40597 1.90037 H -3.34514 0.41755 0.81245 H -2.06181 1.38152 -1.00846 C 0.3169 -0.60492 0.75318 C -0.94688 -1.00666 0.86854 H -1.30479 -1.52909 1.75256 H -1.67909 -0.83077 0.08405 H 1.04911 -0.78081 1.53767 H 0.67481 -0.08249 -0.13083 Add virtual bond connecting atoms C11 and H7 Dist= 3.46D+00. Add virtual bond connecting atoms H14 and C6 Dist= 3.38D+00. Add virtual bond connecting atoms H15 and H7 Dist= 3.35D+00. Add virtual bond connecting atoms H16 and C1 Dist= 3.22D+00. Add virtual bond connecting atoms H16 and C4 Dist= 3.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4703 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3391 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.7051 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3392 calculate D2E/DX2 analytically ! ! R6 R(3,10) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0862 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.74 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(6,14) 1.7873 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.831 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7703 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3311 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0874 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0874 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0874 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.6202 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.5222 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 94.9508 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 125.8447 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 106.169 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 125.8381 calculate D2E/DX2 analytically ! ! A7 A(1,3,10) 115.6263 calculate D2E/DX2 analytically ! ! A8 A(6,3,10) 118.5227 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 121.462 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 121.8164 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 116.7178 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 99.4972 calculate D2E/DX2 analytically ! ! A13 A(7,4,16) 104.8123 calculate D2E/DX2 analytically ! ! A14 A(3,6,8) 121.8173 calculate D2E/DX2 analytically ! ! A15 A(3,6,9) 121.4593 calculate D2E/DX2 analytically ! ! A16 A(3,6,14) 76.8129 calculate D2E/DX2 analytically ! ! A17 A(8,6,9) 116.7195 calculate D2E/DX2 analytically ! ! A18 A(8,6,14) 97.1085 calculate D2E/DX2 analytically ! ! A19 A(9,6,14) 97.2563 calculate D2E/DX2 analytically ! ! A20 A(4,7,11) 75.8184 calculate D2E/DX2 analytically ! ! A21 A(4,7,15) 91.5829 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 100.413 calculate D2E/DX2 analytically ! ! A23 A(7,11,16) 99.2686 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 121.8664 calculate D2E/DX2 analytically ! ! A25 A(12,11,16) 121.8664 calculate D2E/DX2 analytically ! ! A26 A(15,11,16) 116.2672 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 121.8664 calculate D2E/DX2 analytically ! ! A28 A(11,12,14) 121.8664 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 116.2672 calculate D2E/DX2 analytically ! ! A30 A(6,14,12) 91.0844 calculate D2E/DX2 analytically ! ! A31 A(1,16,11) 102.9448 calculate D2E/DX2 analytically ! ! A32 A(4,16,11) 80.0974 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) 178.6707 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,10) -2.6595 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,10) 178.6698 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,6) 74.8612 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,10) -106.469 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) 2.5915 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) -176.6745 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,5) -178.7727 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,7) 1.9613 calculate D2E/DX2 analytically ! ! D11 D(2,1,16,11) -179.3125 calculate D2E/DX2 analytically ! ! D12 D(3,1,16,11) -60.8219 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,8) 1.9591 calculate D2E/DX2 analytically ! ! D14 D(1,3,6,9) -178.7815 calculate D2E/DX2 analytically ! ! D15 D(1,3,6,14) -88.2815 calculate D2E/DX2 analytically ! ! D16 D(10,3,6,8) -176.6759 calculate D2E/DX2 analytically ! ! D17 D(10,3,6,9) 2.5835 calculate D2E/DX2 analytically ! ! D18 D(10,3,6,14) 93.0835 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,11) 70.7278 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,15) 102.3868 calculate D2E/DX2 analytically ! ! D21 D(5,4,7,11) -108.5711 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,15) -76.9122 calculate D2E/DX2 analytically ! ! D23 D(16,4,7,11) 0.3444 calculate D2E/DX2 analytically ! ! D24 D(16,4,7,15) 32.0033 calculate D2E/DX2 analytically ! ! D25 D(5,4,16,11) 120.477 calculate D2E/DX2 analytically ! ! D26 D(7,4,16,11) -0.5707 calculate D2E/DX2 analytically ! ! D27 D(3,6,14,12) 104.2965 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -16.7989 calculate D2E/DX2 analytically ! ! D29 D(9,6,14,12) -135.0049 calculate D2E/DX2 analytically ! ! D30 D(4,7,11,12) -125.5604 calculate D2E/DX2 analytically ! ! D31 D(4,7,11,16) -0.5398 calculate D2E/DX2 analytically ! ! D32 D(7,11,12,13) -72.1179 calculate D2E/DX2 analytically ! ! D33 D(7,11,12,14) 107.8821 calculate D2E/DX2 analytically ! ! D34 D(15,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D35 D(15,11,12,14) 180.0 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) -180.0 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,14) 0.0 calculate D2E/DX2 analytically ! ! D38 D(7,11,16,1) -39.5701 calculate D2E/DX2 analytically ! ! D39 D(7,11,16,4) 0.3319 calculate D2E/DX2 analytically ! ! D40 D(12,11,16,1) 68.9163 calculate D2E/DX2 analytically ! ! D41 D(12,11,16,4) 108.8184 calculate D2E/DX2 analytically ! ! D42 D(15,11,16,1) -111.0837 calculate D2E/DX2 analytically ! ! D43 D(15,11,16,4) -71.1816 calculate D2E/DX2 analytically ! ! D44 D(11,12,14,6) -97.2582 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,6) 82.7418 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 -0.117374 1.424141 -0.031046 2 1 0 0.311841 1.817419 -0.953264 3 6 0 -1.557942 1.132922 -0.073848 4 6 0 0.692124 1.225062 1.016991 5 1 0 1.745993 1.484931 0.976734 6 6 0 -2.284955 0.623194 0.928632 7 1 0 0.332060 0.785891 1.944028 8 1 0 -1.848501 0.405972 1.900375 9 1 0 -3.345142 0.417549 0.812453 10 1 0 -2.061815 1.381521 -1.008464 11 6 0 0.316895 -0.604921 0.753177 12 6 0 -0.946880 -1.006660 0.868544 13 1 0 -1.304791 -1.529088 1.752556 14 1 0 -1.679092 -0.830770 0.084046 15 1 0 1.049107 -0.780811 1.537675 16 1 0 0.674806 -0.082493 -0.130835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090586 0.000000 3 C 1.470332 2.176694 0.000000 4 C 1.339142 2.092225 2.502242 0.000000 5 H 2.119304 2.427392 3.484769 1.086182 0.000000 6 C 2.502181 3.422142 1.339155 3.038594 4.122311 7 H 2.123740 3.075509 2.786460 1.087159 1.850275 8 H 2.786370 3.847404 2.123779 2.811770 3.864926 9 H 3.484710 4.295453 2.119286 4.122309 5.204416 10 H 2.176698 2.413979 1.090503 3.422152 4.295475 11 C 2.218262 2.963055 2.686835 1.886592 2.541609 12 C 2.721422 3.588702 2.416466 2.772897 3.670327 13 H 3.648666 4.597181 3.238230 3.480527 4.358152 14 H 2.745330 3.471704 1.973751 3.274064 4.229724 15 H 2.946757 3.674117 3.613320 2.102873 2.435958 16 H 1.705125 2.101855 2.542763 1.739972 2.197946 6 7 8 9 10 6 C 0.000000 7 H 2.811808 0.000000 8 H 1.087180 2.213841 0.000000 9 H 1.086178 3.864965 1.850308 0.000000 10 H 2.092174 3.847417 3.075474 2.427326 0.000000 11 C 2.882477 1.831042 2.650832 3.802561 3.564771 12 C 2.109616 2.450632 1.968026 2.789834 3.235683 13 H 2.504374 2.841667 2.015423 2.972578 4.082642 14 H 1.787290 3.180858 2.203923 2.205583 2.496855 15 H 3.668533 1.770265 3.152165 4.612097 4.564684 16 H 3.221901 2.275219 3.275895 4.159304 3.225316 11 12 13 14 15 11 C 0.000000 12 C 1.331102 0.000000 13 H 2.117241 1.087432 0.000000 14 H 2.117241 1.087432 1.847072 0.000000 15 H 1.087432 2.117241 2.479300 3.091699 0.000000 16 H 1.087432 2.117241 3.091699 2.479300 1.847072 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 -0.614005 -1.110402 -0.227101 2 1 0 -1.048978 -1.802243 -0.949274 3 6 0 0.851774 -0.998678 -0.256870 4 6 0 -1.436311 -0.427362 0.579479 5 1 0 -2.511323 -0.580736 0.554622 6 6 0 1.592870 -0.196405 0.518031 7 1 0 -1.064552 0.314653 1.281706 8 1 0 1.145905 0.437014 1.280241 9 1 0 2.674084 -0.156483 0.422296 10 1 0 1.360250 -1.651869 -0.966794 11 6 0 -0.831218 1.093254 -0.359041 12 6 0 0.466049 1.386339 -0.303963 13 1 0 0.847563 2.186738 0.325574 14 1 0 1.203546 0.838754 -0.885991 15 1 0 -1.568715 1.640840 0.222987 16 1 0 -1.212732 0.292855 -0.988578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0201182 4.1034028 2.7094264 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.160301551778 -2.098354946648 -0.429158470959 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.982280384409 -3.405744974641 -1.793867344660 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.609620087349 -1.887227960394 -0.485414694567 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 -2.714234291007 -0.807598029249 1.095056611157 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 14 - 14 -4.745712519264 -1.097432826350 1.048084002309 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 15 - 18 3.010087171304 -0.371151333613 0.978936826822 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.011711184320 0.594607438290 2.422073086998 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.165446450647 0.825836615156 2.419304666538 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 5.053286405756 -0.295710956673 0.798023803215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.570499177753 -3.121579157713 -1.826976561953 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -1.570773832011 2.065950586578 -0.678488406857 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 C12 Shell 12 SP 6 bf 27 - 30 0.880704274604 2.619801592826 -0.574407011925 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 H13 Shell 13 S 6 bf 31 - 31 1.601662203569 4.132335716031 0.615246084294 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 H14 Shell 14 S 6 bf 32 - 32 2.274371924745 1.585014897716 -1.674280310394 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 H15 Shell 15 S 6 bf 33 - 33 -2.964441480646 3.100737306543 0.421384901317 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 -2.291731744595 0.553416484636 -1.868141449685 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 148.4940813392 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) = 0.249243109920 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 1.0118 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=3.50D-01 Max=3.17D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.00D-02 Max=2.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.57D-03 Max=7.12D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.14D-03 Max=1.64D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.38D-04 Max=3.74D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=9.54D-05 Max=7.82D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.74D-05 Max=1.49D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.14D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 22 RMS=4.10D-07 Max=2.14D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=4.89D-08 Max=2.03D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=7.06D-09 Max=2.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.72 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 -- -1.14305 -0.99446 -0.92707 -0.80502 -0.74197 Alpha occ. eigenvalues -- -0.66557 -0.63094 -0.60682 -0.54723 -0.52731 Alpha occ. eigenvalues -- -0.51216 -0.46943 -0.45035 -0.43087 -0.41433 Alpha occ. eigenvalues -- -0.32975 -0.30838 Alpha virt. eigenvalues -- 0.00956 0.04714 0.08911 0.16527 0.18734 Alpha virt. eigenvalues -- 0.20814 0.20943 0.21087 0.21419 0.21937 Alpha virt. eigenvalues -- 0.22202 0.22591 0.23415 0.24098 0.24430 Alpha virt. eigenvalues -- 0.24878 0.25148 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14305 -0.99446 -0.92707 -0.80502 -0.74197 1 1 C 1S 0.38469 -0.17777 -0.40497 -0.27358 -0.24130 2 1PX -0.00737 0.21086 -0.03877 -0.20508 0.18082 3 1PY 0.12685 -0.05993 0.04025 0.11266 0.05830 4 1PZ 0.04927 -0.04701 -0.02352 0.18112 -0.05388 5 2 H 1S 0.12688 -0.08519 -0.18414 -0.18860 -0.15353 6 3 C 1S 0.30181 0.37882 -0.34275 -0.21680 0.26657 7 1PX -0.06169 0.17046 0.07262 0.22679 0.14627 8 1PY 0.08447 0.10856 0.05862 0.14326 -0.06216 9 1PZ 0.04133 0.07353 -0.01415 0.16815 -0.02361 10 4 C 1S 0.38572 -0.36824 -0.16791 0.36468 -0.10555 11 1PX 0.10416 0.00005 -0.05726 -0.11024 -0.03494 12 1PY 0.02484 0.00294 0.15252 0.07706 0.24821 13 1PZ -0.09514 0.07095 0.06626 0.11686 0.06690 14 5 H 1S 0.12984 -0.16821 -0.06187 0.22258 -0.04885 15 6 C 1S 0.25333 0.50671 -0.09334 0.37438 0.00769 16 1PX -0.09304 -0.05036 0.03631 0.09357 -0.00601 17 1PY -0.00555 -0.04415 0.13190 0.04993 -0.22427 18 1PZ -0.05443 -0.09320 0.04571 0.08834 -0.10169 19 7 H 1S 0.19599 -0.14072 0.01580 0.22312 0.08043 20 8 H 1S 0.13539 0.19874 0.02650 0.20474 -0.12849 21 9 H 1S 0.07834 0.21226 -0.02601 0.22265 -0.00250 22 10 H 1S 0.09198 0.15541 -0.15490 -0.15109 0.19274 23 11 C 1S 0.38495 -0.14744 0.41515 -0.12991 0.35212 24 1PX 0.05425 0.12137 0.15177 -0.15071 -0.24370 25 1PY -0.09107 0.06750 0.11371 -0.04989 -0.00284 26 1PZ 0.03484 -0.01993 0.02704 0.09734 0.02472 27 12 C 1S 0.30099 0.16944 0.47249 -0.20048 -0.33633 28 1PX -0.07864 0.11784 -0.13669 0.10123 -0.25657 29 1PY -0.09094 -0.04370 0.01958 -0.01354 -0.04957 30 1PZ 0.01457 0.00747 0.01259 0.07130 -0.02527 31 13 H 1S 0.10319 0.08739 0.20800 -0.05307 -0.24624 32 14 H 1S 0.15802 0.17332 0.14592 -0.05896 -0.21954 33 15 H 1S 0.15483 -0.10208 0.18016 0.02483 0.27611 34 16 H 1S 0.23407 -0.14025 0.07343 -0.05501 0.17182 6 7 8 9 10 O O O O O Eigenvalues -- -0.66557 -0.63094 -0.60682 -0.54723 -0.52731 1 1 C 1S -0.15546 0.06772 0.14259 -0.04630 0.05093 2 1PX 0.16697 0.27238 0.04105 0.23238 0.01225 3 1PY 0.01758 0.15932 -0.28488 -0.04169 0.14338 4 1PZ 0.16415 0.19653 -0.08605 -0.32390 0.14888 5 2 H 1S -0.18876 -0.18731 0.22180 0.08592 -0.11302 6 3 C 1S 0.24723 -0.01770 0.00264 -0.01670 -0.06590 7 1PX 0.03886 -0.32423 -0.07516 -0.22744 0.00676 8 1PY -0.08846 0.12833 -0.23560 -0.05042 -0.18849 9 1PZ -0.08127 0.23546 -0.01220 -0.26310 -0.25287 10 4 C 1S 0.27883 -0.08036 -0.03874 -0.04266 0.05137 11 1PX -0.09639 0.38446 -0.03952 -0.15840 0.45469 12 1PY 0.09179 0.10794 -0.00984 0.34614 0.09938 13 1PZ 0.29735 0.10021 0.11600 0.12585 0.07697 14 5 H 1S 0.18888 -0.29574 0.00968 0.05627 -0.31154 15 6 C 1S -0.26566 0.00543 0.09729 -0.04066 -0.04665 16 1PX -0.17862 -0.30019 0.13820 -0.00556 0.51182 17 1PY -0.12274 0.07845 0.04465 0.33937 0.06848 18 1PZ -0.16719 0.19993 0.23682 0.12613 -0.06400 19 7 H 1S 0.26873 0.14333 0.06927 0.15944 0.19551 20 8 H 1S -0.17192 0.20245 0.16533 0.18491 -0.15307 21 9 H 1S -0.23696 -0.19691 0.13180 -0.01873 0.35144 22 10 H 1S 0.19587 -0.25435 0.08140 0.06396 0.16800 23 11 C 1S -0.19894 -0.02646 0.04414 -0.06352 -0.04724 24 1PX 0.12117 0.03067 -0.09758 -0.27740 0.07184 25 1PY 0.10635 -0.03395 0.33276 -0.22187 -0.08093 26 1PZ 0.16580 0.13099 0.26847 -0.01239 0.05252 27 12 C 1S 0.18193 -0.10066 -0.00974 -0.04088 0.02719 28 1PX 0.10039 -0.06713 -0.10993 0.36886 0.03055 29 1PY 0.09340 -0.05420 0.31259 -0.11278 -0.00622 30 1PZ 0.05015 0.12832 0.28454 -0.01338 -0.03761 31 13 H 1S 0.16327 -0.04138 0.22989 0.01848 0.00203 32 14 H 1S 0.08060 -0.13007 -0.25449 0.19550 0.05563 33 15 H 1S -0.03874 0.00161 0.27176 0.03847 -0.07050 34 16 H 1S -0.25404 -0.08634 -0.20698 0.14990 -0.03809 11 12 13 14 15 O O O O O Eigenvalues -- -0.51216 -0.46943 -0.45035 -0.43087 -0.41433 1 1 C 1S -0.01291 -0.11011 -0.06278 0.01035 0.03142 2 1PX 0.15180 0.04444 -0.40456 0.12446 0.06233 3 1PY -0.16562 0.25860 -0.06432 0.05371 0.29342 4 1PZ -0.06661 0.16256 -0.22485 -0.27895 -0.11652 5 2 H 1S 0.06466 -0.29401 0.24904 0.09656 -0.10922 6 3 C 1S -0.02086 0.09276 -0.04774 0.00102 0.03469 7 1PX -0.14437 0.01454 0.41017 -0.08134 -0.13732 8 1PY -0.12180 -0.29182 0.00124 0.14957 0.27042 9 1PZ -0.04376 -0.16492 -0.15644 0.18838 -0.27352 10 4 C 1S 0.06720 0.03532 -0.01362 -0.01207 -0.01494 11 1PX -0.18715 -0.08152 0.21300 -0.09203 -0.16019 12 1PY 0.01767 -0.11539 0.17084 0.29080 0.01495 13 1PZ 0.25681 -0.23025 -0.01477 0.03737 -0.32564 14 5 H 1S 0.17112 0.09839 -0.20676 0.03449 0.12719 15 6 C 1S 0.05375 -0.01930 -0.00547 0.02558 -0.01302 16 1PX 0.09668 -0.03755 -0.27200 0.13637 0.07507 17 1PY 0.09003 0.10520 0.04508 -0.24011 0.24409 18 1PZ 0.20054 0.32849 0.01411 -0.14939 -0.24794 19 7 H 1S 0.11202 -0.19387 0.15584 0.10621 -0.18209 20 8 H 1S 0.12022 0.23747 0.14366 -0.19616 -0.05431 21 9 H 1S 0.09346 -0.05802 -0.22928 0.12867 0.08100 22 10 H 1S 0.01945 0.28419 0.20949 -0.21655 -0.02151 23 11 C 1S 0.02890 0.01032 -0.04935 -0.06690 -0.05504 24 1PX 0.46319 0.06101 0.16738 0.15999 0.12970 25 1PY -0.00756 -0.18556 -0.17548 -0.28756 0.04487 26 1PZ -0.08500 -0.19528 0.16417 -0.10695 0.42084 27 12 C 1S -0.00626 0.00563 -0.02289 0.02834 -0.05950 28 1PX -0.41545 -0.06719 -0.09216 -0.08752 -0.13639 29 1PY -0.27892 0.18098 -0.13363 0.25736 -0.18435 30 1PZ -0.16145 0.19471 0.21129 0.27957 0.27558 31 13 H 1S -0.32217 0.18664 -0.02119 0.27186 -0.06892 32 14 H 1S -0.06441 -0.20573 -0.09515 -0.24646 -0.08124 33 15 H 1S -0.23551 -0.19661 -0.12443 -0.28835 0.08295 34 16 H 1S -0.09159 0.18654 -0.02542 0.16388 -0.21893 16 17 18 19 20 O O V V V Eigenvalues -- -0.32975 -0.30838 0.00956 0.04714 0.08911 1 1 C 1S 0.00880 -0.04127 0.00432 0.02544 -0.01812 2 1PX -0.02219 0.06691 0.02852 -0.05903 0.01102 3 1PY 0.01241 -0.40510 -0.32603 0.30537 0.25040 4 1PZ 0.00193 0.32455 0.29795 -0.23261 -0.26550 5 2 H 1S 0.01183 -0.00358 0.00545 -0.00429 0.00038 6 3 C 1S 0.02832 -0.01675 0.01003 -0.01088 -0.00029 7 1PX -0.00359 -0.00249 0.02552 0.00919 0.05337 8 1PY 0.39782 -0.04009 -0.19727 -0.37711 -0.25456 9 1PZ -0.35506 0.03236 0.20616 0.33939 0.27101 10 4 C 1S 0.04511 -0.07431 0.02724 0.03144 -0.04016 11 1PX 0.08866 -0.02829 -0.03366 0.02066 0.01576 12 1PY -0.17401 -0.31064 0.42649 0.00285 -0.32698 13 1PZ 0.29099 0.24130 -0.38807 0.05629 0.26379 14 5 H 1S -0.03496 0.01897 -0.00632 -0.00747 0.01241 15 6 C 1S 0.05218 -0.04106 0.03328 -0.02214 0.03103 16 1PX -0.09482 0.03193 -0.07024 -0.01249 -0.04840 17 1PY 0.34904 0.14847 0.41499 0.19273 0.29397 18 1PZ -0.26203 -0.23735 -0.34127 -0.22280 -0.21634 19 7 H 1S 0.08995 -0.07570 0.01518 0.05905 -0.05550 20 8 H 1S 0.07210 -0.07116 0.02679 -0.03058 0.02134 21 9 H 1S -0.02656 0.02995 -0.00956 0.01440 -0.01402 22 10 H 1S 0.00970 -0.01271 0.00573 0.01185 0.00790 23 11 C 1S 0.02132 0.14451 -0.01122 -0.04686 0.03237 24 1PX -0.04576 -0.07014 0.03141 -0.01798 0.04438 25 1PY 0.22943 -0.33176 0.00160 0.39015 -0.29486 26 1PZ -0.39566 0.06248 -0.03661 -0.35581 0.36144 27 12 C 1S -0.11791 -0.01293 -0.02896 0.00579 -0.03297 28 1PX -0.15702 0.06131 -0.09524 0.06704 -0.05780 29 1PY 0.28546 -0.29907 0.19232 -0.30433 0.29061 30 1PZ -0.03501 0.45092 -0.17120 0.33736 -0.30252 31 13 H 1S 0.06117 0.05316 -0.02319 -0.03768 -0.01347 32 14 H 1S -0.16112 -0.04459 -0.04342 -0.00531 -0.01888 33 15 H 1S -0.04438 -0.01070 -0.09024 0.01731 0.03541 34 16 H 1S 0.08334 0.16026 -0.04962 0.00159 0.06028 21 22 23 24 25 V V V V V Eigenvalues -- 0.16527 0.18734 0.20814 0.20943 0.21087 1 1 C 1S 0.25600 0.03570 -0.36085 -0.19376 0.04996 2 1PX 0.56494 -0.08538 0.10328 0.10299 -0.08436 3 1PY 0.05629 0.28744 -0.04940 -0.14713 0.10360 4 1PZ 0.00448 0.32254 -0.12614 -0.16902 0.09218 5 2 H 1S 0.07036 0.37201 0.21705 -0.01123 0.06336 6 3 C 1S -0.26488 0.02134 0.01867 0.09204 -0.11011 7 1PX 0.56531 0.01554 -0.11333 0.04536 -0.08422 8 1PY 0.03205 0.24582 -0.09350 0.22516 -0.16758 9 1PZ -0.02443 0.24536 -0.06963 0.21918 -0.16902 10 4 C 1S -0.02105 -0.09332 0.22454 -0.07165 -0.11914 11 1PX 0.18489 -0.07567 0.46195 0.22388 0.07700 12 1PY 0.03085 0.27978 0.00913 -0.23776 0.12266 13 1PZ -0.01101 0.29427 -0.02265 -0.29470 0.09891 14 5 H 1S 0.26700 0.05367 0.27427 0.20959 0.17932 15 6 C 1S 0.01954 -0.08604 -0.00244 -0.12165 -0.01736 16 1PX 0.16471 0.03118 -0.20679 -0.03976 -0.16139 17 1PY 0.00980 0.20930 -0.02837 0.22633 -0.20014 18 1PZ -0.00511 0.22931 0.00488 0.23509 -0.24586 19 7 H 1S -0.08990 -0.30938 -0.30795 0.32644 -0.11308 20 8 H 1S 0.08135 -0.22074 -0.06144 -0.25212 0.23465 21 9 H 1S -0.24418 0.05820 0.20167 0.15512 0.15510 22 10 H 1S -0.05646 0.32243 -0.07742 0.18122 -0.07866 23 11 C 1S 0.00939 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12 C 1S 0.00237 -0.06373 0.01278 0.07688 -0.04091 28 1PX -0.20608 0.21986 0.34237 0.05824 0.02724 29 1PY -0.20189 0.11744 0.07252 0.02670 0.03101 30 1PZ -0.11752 0.05995 0.02757 0.00772 0.00383 31 13 H 1S 0.29010 -0.17554 -0.16125 -0.11206 -0.00229 32 14 H 1S -0.03087 0.00368 -0.20789 -0.07545 0.01923 33 15 H 1S 0.05424 0.02083 0.22034 0.05265 -0.03299 34 16 H 1S -0.31080 0.20276 0.09397 0.11211 -0.04773 31 32 33 34 V V V V Eigenvalues -- 0.24098 0.24430 0.24878 0.25148 1 1 C 1S -0.00522 0.11296 -0.05913 0.01409 2 1PX -0.00974 -0.02464 0.04266 0.01165 3 1PY -0.19891 0.05307 -0.04671 -0.03527 4 1PZ -0.21092 -0.00175 0.02456 -0.04901 5 2 H 1S -0.20909 -0.03577 0.01598 -0.03827 6 3 C 1S -0.10111 0.02402 -0.03401 -0.03324 7 1PX -0.12289 0.06477 -0.01395 0.00788 8 1PY 0.27009 -0.00526 -0.00742 0.01145 9 1PZ 0.27607 -0.03019 -0.00046 0.05711 10 4 C 1S 0.23882 -0.05064 0.04978 0.08471 11 1PX 0.11284 -0.12307 0.04013 -0.01422 12 1PY 0.05704 -0.02744 0.02224 0.01656 13 1PZ 0.04891 0.00714 0.00894 0.00326 14 5 H 1S -0.04752 -0.04628 -0.00524 -0.05119 15 6 C 1S -0.27267 -0.01828 0.01917 -0.08941 16 1PX 0.20851 -0.04243 -0.02416 -0.04654 17 1PY -0.12736 0.02096 0.00070 -0.01810 18 1PZ -0.17553 0.01480 -0.00603 0.02874 19 7 H 1S -0.26290 0.08517 -0.06134 -0.07493 20 8 H 1S 0.43030 -0.02078 -0.02396 0.03774 21 9 H 1S -0.00789 0.04973 0.00489 0.06683 22 10 H 1S 0.38483 -0.04939 0.02029 0.03855 23 11 C 1S 0.04680 0.59675 -0.12723 0.17696 24 1PX 0.03057 0.03479 0.13788 0.32678 25 1PY 0.04962 0.10761 0.30561 -0.09245 26 1PZ 0.02566 0.07238 0.24833 -0.13521 27 12 C 1S 0.05737 -0.17203 -0.31564 -0.53915 28 1PX 0.12810 0.42189 -0.05203 -0.04316 29 1PY -0.00590 -0.06013 -0.32713 0.20134 30 1PZ -0.02972 -0.11738 -0.26018 0.20100 31 13 H 1S -0.08331 0.10141 0.55297 0.13643 32 14 H 1S -0.13358 -0.21304 -0.02617 0.59089 33 15 H 1S -0.02351 -0.44073 -0.08256 0.15490 34 16 H 1S 0.02150 -0.30290 0.44633 -0.15886 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09919 2 1PX -0.01021 0.98343 3 1PY 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0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.08680 17 1PY 0.00000 0.99512 18 1PZ 0.00000 0.00000 1.06601 19 7 H 1S 0.00000 0.00000 0.00000 0.81719 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83127 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.85399 22 10 H 1S 0.00000 0.86244 23 11 C 1S 0.00000 0.00000 1.12771 24 1PX 0.00000 0.00000 0.00000 1.05157 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03986 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.10675 27 12 C 1S 0.00000 1.12122 28 1PX 0.00000 0.00000 1.03755 29 1PY 0.00000 0.00000 0.00000 1.06979 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.14992 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.86173 32 14 H 1S 0.00000 0.81658 33 15 H 1S 0.00000 0.00000 0.85444 34 16 H 1S 0.00000 0.00000 0.00000 0.80480 Gross orbital populations: 1 1 1 C 1S 1.09919 2 1PX 0.98343 3 1PY 1.03645 4 1PZ 1.03819 5 2 H 1S 0.86104 6 3 C 1S 1.09962 7 1PX 0.97962 8 1PY 1.03996 9 1PZ 1.04502 10 4 C 1S 1.12150 11 1PX 1.09567 12 1PY 0.99136 13 1PZ 1.07963 14 5 H 1S 0.85006 15 6 C 1S 1.12456 16 1PX 1.08680 17 1PY 0.99512 18 1PZ 1.06601 19 7 H 1S 0.81719 20 8 H 1S 0.83127 21 9 H 1S 0.85399 22 10 H 1S 0.86244 23 11 C 1S 1.12771 24 1PX 1.05157 25 1PY 1.03986 26 1PZ 1.10675 27 12 C 1S 1.12122 28 1PX 1.03755 29 1PY 1.06979 30 1PZ 1.14992 31 13 H 1S 0.86173 32 14 H 1S 0.81658 33 15 H 1S 0.85444 34 16 H 1S 0.80480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157246 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164217 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288153 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850058 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.272489 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.817193 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853986 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.325886 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.378472 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.861729 0.000000 0.000000 0.000000 14 H 0.000000 0.816582 0.000000 0.000000 15 H 0.000000 0.000000 0.854443 0.000000 16 H 0.000000 0.000000 0.000000 0.804802 Mulliken charges: 1 1 C -0.157246 2 H 0.138961 3 C -0.164217 4 C -0.288153 5 H 0.149942 6 C -0.272489 7 H 0.182807 8 H 0.168735 9 H 0.146014 10 H 0.137561 11 C -0.325886 12 C -0.378472 13 H 0.138271 14 H 0.183418 15 H 0.145557 16 H 0.195198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018285 3 C -0.026656 4 C 0.044595 6 C 0.042260 11 C 0.014869 12 C -0.056783 APT charges: 1 1 C -0.281703 2 H 0.159073 3 C -0.220650 4 C -0.279630 5 H 0.197072 6 C -0.263025 7 H 0.156245 8 H 0.148002 9 H 0.188036 10 H 0.152184 11 C -0.275471 12 C -0.424252 13 H 0.175664 14 H 0.194212 15 H 0.177667 16 H 0.196494 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.122630 3 C -0.068466 4 C 0.073687 6 C 0.073013 11 C 0.098690 12 C -0.054376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2263 Y= -0.1907 Z= 0.4445 Tot= 0.5340 N-N= 1.484940813392D+02 E-N=-2.543243710755D+02 KE=-2.115588546449D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.143047 -1.160334 2 O -0.994465 -1.000899 3 O -0.927073 -0.942005 4 O -0.805021 -0.809357 5 O -0.741973 -0.756739 6 O -0.665568 -0.685868 7 O -0.630944 -0.618783 8 O -0.606816 -0.610725 9 O -0.547229 -0.503709 10 O -0.527306 -0.518115 11 O -0.512163 -0.488595 12 O -0.469432 -0.493330 13 O -0.450353 -0.451424 14 O -0.430867 -0.451868 15 O -0.414326 -0.411307 16 O -0.329749 -0.346566 17 O -0.308376 -0.328317 18 V 0.009565 -0.260838 19 V 0.047145 -0.241903 20 V 0.089109 -0.218437 21 V 0.165271 -0.191361 22 V 0.187337 -0.204636 23 V 0.208138 -0.211828 24 V 0.209427 -0.193064 25 V 0.210867 -0.216312 26 V 0.214193 -0.216021 27 V 0.219372 -0.224182 28 V 0.222021 -0.217205 29 V 0.225908 -0.211659 30 V 0.234146 -0.202236 31 V 0.240984 -0.203299 32 V 0.244303 -0.211983 33 V 0.248775 -0.211212 34 V 0.251479 -0.221589 Total kinetic energy from orbitals=-2.115588546449D+01 Exact polarizability: 70.898 3.274 51.401 -1.478 11.066 29.874 Approx polarizability: 60.083 4.942 40.174 -1.288 11.422 22.943 Calling FoFJK, ICntrl= 100127 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 -0.059472729 0.077498974 -0.030387315 2 1 -0.002798816 0.003169609 -0.003890783 3 6 0.016625703 0.060668893 -0.022843618 4 6 0.014261838 0.060240100 0.041584997 5 1 0.000173131 0.001012278 0.003806863 6 6 -0.020830451 0.025836549 0.021505098 7 1 0.001023944 0.031591112 0.027343543 8 1 -0.011941514 0.015146353 0.013320807 9 1 0.001402548 -0.000323856 0.003726090 10 1 0.002628099 0.000599860 -0.003768269 11 6 0.032815838 -0.074984139 -0.002697689 12 6 -0.011769472 -0.059200257 0.010065221 13 1 -0.000080139 -0.002465187 -0.003871879 14 1 0.004869002 -0.049117376 -0.015125075 15 1 0.006029135 -0.017372310 -0.002675287 16 1 0.027063884 -0.072300602 -0.036092703 ------------------------------------------------------------------- Cartesian Forces: Max 0.077498974 RMS 0.030685995 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081966617 RMS 0.018949071 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 --- -0.02504 0.00771 0.00880 0.01408 0.01511 Eigenvalues --- 0.01550 0.01673 0.01735 0.02112 0.02154 Eigenvalues --- 0.02494 0.03153 0.03541 0.03851 0.04580 Eigenvalues --- 0.05026 0.06160 0.06385 0.07083 0.07521 Eigenvalues --- 0.08594 0.08733 0.09572 0.10034 0.10949 Eigenvalues --- 0.11552 0.12413 0.15796 0.20730 0.22725 Eigenvalues --- 0.24102 0.25672 0.26081 0.26296 0.27145 Eigenvalues --- 0.27422 0.27783 0.28008 0.34630 0.58757 Eigenvalues --- 0.67368 0.76786 Eigenvectors required to have negative eigenvalues: D13 D10 A30 A18 D35 1 0.27881 -0.26262 -0.25501 0.23736 0.23428 D33 A13 D16 D19 A20 1 0.19675 0.19464 0.19218 0.18856 -0.18110 RFO step: Lambda0=1.338725916D-02 Lambda=-1.08686783D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.03854307 RMS(Int)= 0.00128549 Iteration 2 RMS(Cart)= 0.00123600 RMS(Int)= 0.00059349 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00059349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06091 0.00333 0.00000 -0.00005 -0.00005 2.06086 R2 2.77853 -0.01328 0.00000 -0.04390 -0.04377 2.73476 R3 2.53061 0.04341 0.00000 0.02967 0.03008 2.56069 R4 3.22222 0.08197 0.00000 0.18007 0.17984 3.40206 R5 2.53064 0.04055 0.00000 0.02521 0.02506 2.55570 R6 2.06075 0.00215 0.00000 -0.00184 -0.00184 2.05891 R7 2.05259 0.00027 0.00000 0.00095 0.00095 2.05354 R8 2.05443 0.02127 0.00000 0.00222 0.00244 2.05688 R9 3.28807 0.04687 0.00000 0.07021 0.07041 3.35849 R10 2.05447 0.00409 0.00000 0.00267 0.00267 2.05714 R11 2.05258 -0.00171 0.00000 -0.00505 -0.00505 2.04753 R12 3.37749 0.07939 0.00000 0.11235 0.11268 3.49016 R13 3.46017 0.03988 0.00000 0.06530 0.06529 3.52545 R14 3.34532 0.03321 0.00000 0.09766 0.09733 3.44264 R15 2.51542 0.03621 0.00000 0.02962 0.02951 2.54493 R16 2.05495 -0.00285 0.00000 -0.00486 -0.00507 2.04988 R17 2.05495 0.03599 0.00000 0.00854 0.00853 2.06347 R18 2.05495 -0.00194 0.00000 -0.00232 -0.00232 2.05263 R19 2.05495 0.01853 0.00000 -0.01230 -0.01259 2.04236 A1 2.01795 -0.00719 0.00000 0.01690 0.01665 2.03460 A2 2.06860 0.00198 0.00000 -0.00066 -0.00066 2.06795 A3 1.65720 0.01243 0.00000 0.00631 0.00595 1.66315 A4 2.19641 0.00509 0.00000 -0.01702 -0.01746 2.17894 A5 1.85300 -0.00270 0.00000 -0.01401 -0.01405 1.83894 A6 2.19629 -0.00198 0.00000 -0.03148 -0.03182 2.16447 A7 2.01806 -0.00271 0.00000 0.01922 0.01914 2.03720 A8 2.06861 0.00480 0.00000 0.01294 0.01284 2.08145 A9 2.11991 -0.00673 0.00000 -0.01591 -0.01660 2.10331 A10 2.12610 0.01182 0.00000 0.02826 0.02776 2.15386 A11 2.03711 -0.00511 0.00000 -0.01173 -0.01200 2.02511 A12 1.73655 0.00312 0.00000 -0.01971 -0.01935 1.71720 A13 1.82932 -0.01763 0.00000 0.02058 0.02014 1.84946 A14 2.12611 0.00679 0.00000 -0.00789 -0.01089 2.11523 A15 2.11986 -0.00006 0.00000 0.00468 0.00452 2.12438 A16 1.34064 0.03135 0.00000 0.06235 0.06260 1.40324 A17 2.03714 -0.00698 0.00000 0.00223 0.00189 2.03903 A18 1.69486 -0.00631 0.00000 0.06697 0.06843 1.76329 A19 1.69744 -0.00461 0.00000 -0.05422 -0.05493 1.64251 A20 1.32328 0.02059 0.00000 -0.01809 -0.01783 1.30545 A21 1.59842 0.01534 0.00000 -0.01221 -0.01201 1.58641 A22 1.75254 0.00496 0.00000 -0.00825 -0.00787 1.74467 A23 1.73256 -0.01710 0.00000 0.01976 0.01956 1.75213 A24 2.12697 0.00098 0.00000 -0.01459 -0.01499 2.11198 A25 2.12697 0.00428 0.00000 -0.00646 -0.00644 2.12053 A26 2.02925 -0.00525 0.00000 0.02106 0.02084 2.05008 A27 2.12697 0.00929 0.00000 -0.00541 -0.00549 2.12148 A28 2.12697 -0.01493 0.00000 0.01611 0.01548 2.14245 A29 2.02925 0.00564 0.00000 -0.01070 -0.01076 2.01848 A30 1.58972 0.02602 0.00000 -0.05049 -0.04924 1.54049 A31 1.79672 0.02098 0.00000 -0.01402 -0.01372 1.78301 A32 1.39796 0.01417 0.00000 -0.02219 -0.02183 1.37614 D1 3.11839 0.00359 0.00000 -0.02405 -0.02443 3.09397 D2 -0.04642 0.00938 0.00000 0.01145 0.01101 -0.03541 D3 0.00000 0.00977 0.00000 0.01683 0.01611 0.01611 D4 3.11838 0.01556 0.00000 0.05233 0.05154 -3.11327 D5 1.30657 -0.00662 0.00000 -0.03065 -0.03028 1.27629 D6 -1.85823 -0.00083 0.00000 0.00485 0.00515 -1.85308 D7 0.04523 0.00921 0.00000 0.02475 0.02442 0.06965 D8 -3.08355 0.01136 0.00000 -0.03515 -0.03591 -3.11946 D9 -3.12017 0.00276 0.00000 -0.01699 -0.01662 -3.13680 D10 0.03423 0.00492 0.00000 -0.07690 -0.07695 -0.04272 D11 -3.12959 -0.00602 0.00000 -0.03504 -0.03510 3.11849 D12 -1.06154 -0.00973 0.00000 -0.01813 -0.01869 -1.08023 D13 0.03419 0.02433 0.00000 0.11903 0.11841 0.15260 D14 -3.12033 0.00042 0.00000 0.02606 0.02571 -3.09462 D15 -1.54080 0.01405 0.00000 -0.00174 -0.00212 -1.54293 D16 -3.08358 0.01849 0.00000 0.08255 0.08208 -3.00150 D17 0.04509 -0.00543 0.00000 -0.01042 -0.01062 0.03447 D18 1.62461 0.00820 0.00000 -0.03822 -0.03845 1.58616 D19 1.23443 0.00576 0.00000 0.07012 0.07079 1.30523 D20 1.78699 -0.00158 0.00000 0.04994 0.05078 1.83776 D21 -1.89492 0.00784 0.00000 0.01296 0.01300 -1.88192 D22 -1.34237 0.00050 0.00000 -0.00722 -0.00701 -1.34939 D23 0.00601 -0.00168 0.00000 -0.00332 -0.00342 0.00259 D24 0.55856 -0.00903 0.00000 -0.02351 -0.02343 0.53513 D25 2.10272 -0.00775 0.00000 -0.00823 -0.00854 2.09418 D26 -0.00996 0.00282 0.00000 0.00537 0.00560 -0.00436 D27 1.82032 0.00018 0.00000 0.00407 0.00613 1.82644 D28 -0.29320 -0.00818 0.00000 0.02519 0.02270 -0.27050 D29 -2.35628 0.00130 0.00000 0.02011 0.02004 -2.33624 D30 -2.19144 0.00225 0.00000 0.00798 0.00818 -2.18326 D31 -0.00942 0.00265 0.00000 0.00507 0.00529 -0.00413 D32 -1.25869 -0.00197 0.00000 -0.01093 -0.01099 -1.26969 D33 1.88290 -0.01474 0.00000 0.03311 0.03328 1.91618 D34 0.00000 0.00174 0.00000 0.01118 0.01094 0.01094 D35 -3.14159 -0.01104 0.00000 0.05522 0.05522 -3.08638 D36 -3.14159 0.01405 0.00000 -0.02704 -0.02712 3.11448 D37 0.00000 0.00127 0.00000 0.01700 0.01716 0.01716 D38 -0.69063 0.00408 0.00000 0.02693 0.02667 -0.66396 D39 0.00579 -0.00163 0.00000 -0.00324 -0.00331 0.00249 D40 1.20282 -0.00031 0.00000 0.02830 0.02828 1.23110 D41 1.89924 -0.00602 0.00000 -0.00187 -0.00169 1.89755 D42 -1.93878 0.01135 0.00000 -0.00789 -0.00847 -1.94725 D43 -1.24235 0.00564 0.00000 -0.03806 -0.03845 -1.28080 D44 -1.69748 0.03363 0.00000 0.01651 0.01596 -1.68152 D45 1.44412 0.02153 0.00000 0.05822 0.05782 1.50193 Item Value Threshold Converged? Maximum Force 0.081967 0.000450 NO RMS Force 0.018949 0.000300 NO Maximum Displacement 0.180911 0.001800 NO RMS Displacement 0.038717 0.001200 NO Predicted change in Energy=-3.640735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139525 1.471401 -0.043381 2 1 0 0.309235 1.871680 -0.953168 3 6 0 -1.555358 1.176430 -0.095493 4 6 0 0.664909 1.221067 1.017941 5 1 0 1.720637 1.476133 0.982315 6 6 0 -2.251829 0.627262 0.925476 7 1 0 0.305832 0.803374 1.956729 8 1 0 -1.804507 0.501706 1.909944 9 1 0 -3.303066 0.382331 0.831186 10 1 0 -2.070203 1.408558 -1.027225 11 6 0 0.322294 -0.627137 0.759318 12 6 0 -0.955328 -1.038329 0.870010 13 1 0 -1.310288 -1.558725 1.754899 14 1 0 -1.680914 -0.911813 0.079071 15 1 0 1.039985 -0.813796 1.550996 16 1 0 0.684458 -0.126283 -0.140862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090560 0.000000 3 C 1.447172 2.166953 0.000000 4 C 1.355059 2.105961 2.484213 0.000000 5 H 2.124212 2.427882 3.461739 1.086688 0.000000 6 C 2.472465 3.411294 1.352418 2.978005 4.062548 7 H 2.155236 3.099805 2.795499 1.088452 1.844928 8 H 2.743711 3.813416 2.130517 2.722345 3.773148 9 H 3.458169 4.295439 2.131621 4.059948 5.143621 10 H 2.167814 2.425219 1.089529 3.420335 4.291071 11 C 2.293788 3.029335 2.740280 1.897401 2.535515 12 C 2.792591 3.659406 2.489456 2.784228 3.673680 13 H 3.712972 4.660919 3.311357 3.488805 4.358183 14 H 2.840877 3.574080 2.099285 3.306590 4.253080 15 H 3.025790 3.743877 3.661657 2.136703 2.455699 16 H 1.800290 2.189176 2.591505 1.777234 2.214257 6 7 8 9 10 6 C 0.000000 7 H 2.763354 0.000000 8 H 1.088594 2.132304 0.000000 9 H 1.083504 3.803717 1.850310 0.000000 10 H 2.111032 3.862094 3.085440 2.454951 0.000000 11 C 2.868315 1.865590 2.668615 3.763964 3.613839 12 C 2.111441 2.482610 2.043105 2.744387 3.290852 13 H 2.520512 2.869163 2.124540 2.931230 4.137929 14 H 1.846916 3.227170 2.316335 2.207230 2.599915 15 H 3.647459 1.821768 3.154445 4.561901 4.610786 16 H 3.213516 2.325405 3.285593 4.135687 3.275596 11 12 13 14 15 11 C 0.000000 12 C 1.346718 0.000000 13 H 2.127054 1.086203 0.000000 14 H 2.134623 1.080771 1.834191 0.000000 15 H 1.084747 2.120243 2.473920 3.095071 0.000000 16 H 1.091944 2.131335 3.102388 2.502081 1.860499 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 -0.589673 -1.157697 -0.228479 2 1 0 -1.037336 -1.846428 -0.945813 3 6 0 0.851772 -1.033742 -0.262807 4 6 0 -1.410017 -0.435194 0.572278 5 1 0 -2.485323 -0.589382 0.543409 6 6 0 1.557140 -0.186549 0.520618 7 1 0 -1.050691 0.288885 1.301196 8 1 0 1.080199 0.359999 1.332314 9 1 0 2.633125 -0.093027 0.434074 10 1 0 1.380678 -1.662478 -0.978364 11 6 0 -0.841669 1.118604 -0.356605 12 6 0 0.468334 1.425728 -0.299899 13 1 0 0.838194 2.222423 0.339097 14 1 0 1.211777 0.931009 -0.908677 15 1 0 -1.570292 1.667822 0.230034 16 1 0 -1.215649 0.334282 -1.017907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7850712 4.1901036 2.6826887 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.8526620104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002678 0.001886 -0.003058 Ang= -0.51 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) = 0.212672708005 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0101 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=3.55D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.96D-02 Max=2.94D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.51D-03 Max=8.73D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.36D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=5.05D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=9.66D-05 Max=7.01D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.78D-05 Max=1.52D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.36D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 23 RMS=4.31D-07 Max=1.62D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=5.20D-08 Max=2.59D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=7.07D-09 Max=2.68D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 51.85 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. Calling FoFJK, ICntrl= 100127 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 -0.038998191 0.060546669 -0.017037626 2 1 -0.002171821 0.003147036 -0.002488242 3 6 0.007121660 0.042608786 -0.012709172 4 6 0.005350710 0.047051739 0.026859351 5 1 -0.000040370 0.000161857 0.003416928 6 6 -0.009355481 0.021900433 0.014742610 7 1 -0.000513809 0.030006766 0.021563883 8 1 -0.010681806 0.011623464 0.008861468 9 1 0.001218441 -0.000581109 0.002953510 10 1 0.001715413 -0.000263698 -0.002796880 11 6 0.021393992 -0.058152145 -0.004267087 12 6 -0.007008158 -0.040149108 0.008349253 13 1 0.000197837 -0.001819096 -0.003114506 14 1 0.003872293 -0.038310451 -0.014046062 15 1 0.006264053 -0.015451682 -0.002869696 16 1 0.021635236 -0.062319461 -0.027417734 ------------------------------------------------------------------- Cartesian Forces: Max 0.062319461 RMS 0.023126306 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064487726 RMS 0.013929866 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.05257 0.00727 0.00873 0.01387 0.01484 Eigenvalues --- 0.01542 0.01636 0.01753 0.02127 0.02194 Eigenvalues --- 0.02419 0.02930 0.03209 0.03658 0.04571 Eigenvalues --- 0.04770 0.06001 0.06180 0.06508 0.07289 Eigenvalues --- 0.08285 0.08559 0.09138 0.09892 0.10385 Eigenvalues --- 0.11381 0.12331 0.13715 0.20318 0.22829 Eigenvalues --- 0.23921 0.25141 0.26081 0.26502 0.27011 Eigenvalues --- 0.27430 0.27695 0.27937 0.36913 0.55679 Eigenvalues --- 0.63294 0.71862 Eigenvectors required to have negative eigenvalues: A30 A18 D35 D13 D33 1 -0.30105 0.24241 0.22981 0.22659 0.22654 D10 A32 A13 A23 A20 1 -0.21512 -0.20385 0.19886 0.19299 -0.18805 RFO step: Lambda0=1.514831019D-02 Lambda=-7.90936628D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.03469214 RMS(Int)= 0.00106451 Iteration 2 RMS(Cart)= 0.00092958 RMS(Int)= 0.00049427 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00049427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06086 0.00234 0.00000 -0.00055 -0.00055 2.06031 R2 2.73476 -0.00734 0.00000 -0.03737 -0.03737 2.69739 R3 2.56069 0.02693 0.00000 0.02641 0.02626 2.58695 R4 3.40206 0.06449 0.00000 0.17835 0.17817 3.58023 R5 2.55570 0.02526 0.00000 0.02522 0.02528 2.58098 R6 2.05891 0.00153 0.00000 -0.00170 -0.00170 2.05721 R7 2.05354 -0.00011 0.00000 -0.00056 -0.00056 2.05298 R8 2.05688 0.01410 0.00000 -0.00179 -0.00180 2.05508 R9 3.35849 0.03748 0.00000 0.08549 0.08580 3.44429 R10 2.05714 0.00228 0.00000 0.00168 0.00168 2.05883 R11 2.04753 -0.00131 0.00000 -0.00347 -0.00347 2.04406 R12 3.49016 0.06051 0.00000 0.11131 0.11144 3.60161 R13 3.52545 0.03183 0.00000 0.06630 0.06663 3.59208 R14 3.44264 0.02803 0.00000 0.08687 0.08646 3.52910 R15 2.54493 0.02263 0.00000 0.03031 0.03029 2.57522 R16 2.04988 -0.00212 0.00000 -0.00293 -0.00310 2.04677 R17 2.06347 0.02339 0.00000 -0.00030 -0.00034 2.06314 R18 2.05263 -0.00173 0.00000 -0.00167 -0.00167 2.05096 R19 2.04236 0.01193 0.00000 -0.01289 -0.01286 2.02950 A1 2.03460 -0.00497 0.00000 0.01622 0.01626 2.05086 A2 2.06795 0.00120 0.00000 0.00348 0.00348 2.07143 A3 1.66315 0.00909 0.00000 0.00674 0.00656 1.66971 A4 2.17894 0.00355 0.00000 -0.02118 -0.02154 2.15740 A5 1.83894 -0.00316 0.00000 -0.01196 -0.01209 1.82685 A6 2.16447 -0.00156 0.00000 -0.02891 -0.02915 2.13533 A7 2.03720 -0.00189 0.00000 0.01948 0.01940 2.05659 A8 2.08145 0.00340 0.00000 0.00910 0.00900 2.09045 A9 2.10331 -0.00415 0.00000 -0.00917 -0.00977 2.09354 A10 2.15386 0.00831 0.00000 0.01887 0.01825 2.17211 A11 2.02511 -0.00412 0.00000 -0.01193 -0.01209 2.01303 A12 1.71720 0.00264 0.00000 -0.01647 -0.01624 1.70096 A13 1.84946 -0.01407 0.00000 0.02058 0.02034 1.86981 A14 2.11523 0.00361 0.00000 -0.00262 -0.00515 2.11008 A15 2.12438 0.00032 0.00000 -0.00019 -0.00072 2.12366 A16 1.40324 0.02218 0.00000 0.05043 0.05056 1.45380 A17 2.03903 -0.00541 0.00000 -0.00511 -0.00550 2.03352 A18 1.76329 -0.00342 0.00000 0.07127 0.07169 1.83499 A19 1.64251 -0.00411 0.00000 -0.04452 -0.04491 1.59760 A20 1.30545 0.01564 0.00000 -0.02043 -0.02036 1.28509 A21 1.58641 0.01146 0.00000 -0.01557 -0.01544 1.57097 A22 1.74467 0.00349 0.00000 -0.00971 -0.00917 1.73550 A23 1.75213 -0.01279 0.00000 0.02924 0.02917 1.78130 A24 2.11198 0.00132 0.00000 -0.01317 -0.01348 2.09850 A25 2.12053 0.00323 0.00000 -0.00670 -0.00698 2.11355 A26 2.05008 -0.00427 0.00000 0.01859 0.01847 2.06855 A27 2.12148 0.00678 0.00000 -0.00922 -0.00951 2.11196 A28 2.14245 -0.01016 0.00000 0.01607 0.01557 2.15801 A29 2.01848 0.00368 0.00000 -0.00866 -0.00893 2.00955 A30 1.54049 0.01701 0.00000 -0.06965 -0.06837 1.47212 A31 1.78301 0.01389 0.00000 -0.02782 -0.02754 1.75547 A32 1.37614 0.01124 0.00000 -0.02935 -0.02915 1.34699 D1 3.09397 0.00209 0.00000 -0.02557 -0.02567 3.06830 D2 -0.03541 0.00671 0.00000 0.00576 0.00561 -0.02980 D3 0.01611 0.00631 0.00000 0.00208 0.00169 0.01780 D4 -3.11327 0.01093 0.00000 0.03341 0.03297 -3.08030 D5 1.27629 -0.00485 0.00000 -0.03324 -0.03292 1.24338 D6 -1.85308 -0.00023 0.00000 -0.00191 -0.00164 -1.85473 D7 0.06965 0.00593 0.00000 0.01741 0.01735 0.08700 D8 -3.11946 0.00691 0.00000 -0.04154 -0.04192 3.12180 D9 -3.13680 0.00142 0.00000 -0.01032 -0.00989 3.13649 D10 -0.04272 0.00240 0.00000 -0.06927 -0.06917 -0.11189 D11 3.11849 -0.00438 0.00000 -0.02882 -0.02868 3.08982 D12 -1.08023 -0.00717 0.00000 -0.01211 -0.01212 -1.09235 D13 0.15260 0.01825 0.00000 0.10682 0.10647 0.25908 D14 -3.09462 0.00070 0.00000 0.01485 0.01460 -3.08002 D15 -1.54293 0.00954 0.00000 -0.00673 -0.00712 -1.55005 D16 -3.00150 0.01348 0.00000 0.07479 0.07467 -2.92682 D17 0.03447 -0.00406 0.00000 -0.01717 -0.01720 0.01727 D18 1.58616 0.00477 0.00000 -0.03875 -0.03892 1.54724 D19 1.30523 0.00475 0.00000 0.06498 0.06548 1.37071 D20 1.83776 -0.00084 0.00000 0.04742 0.04803 1.88580 D21 -1.88192 0.00567 0.00000 0.00848 0.00867 -1.87325 D22 -1.34939 0.00008 0.00000 -0.00908 -0.00877 -1.35816 D23 0.00259 -0.00158 0.00000 -0.00435 -0.00429 -0.00170 D24 0.53513 -0.00717 0.00000 -0.02191 -0.02174 0.51339 D25 2.09418 -0.00550 0.00000 -0.00575 -0.00609 2.08809 D26 -0.00436 0.00265 0.00000 0.00722 0.00727 0.00291 D27 1.82644 0.00049 0.00000 0.01182 0.01379 1.84023 D28 -0.27050 -0.00630 0.00000 0.01396 0.01189 -0.25861 D29 -2.33624 0.00101 0.00000 0.01752 0.01772 -2.31853 D30 -2.18326 0.00220 0.00000 0.00736 0.00761 -2.17565 D31 -0.00413 0.00250 0.00000 0.00681 0.00690 0.00277 D32 -1.26969 -0.00235 0.00000 -0.00601 -0.00595 -1.27564 D33 1.91618 -0.01088 0.00000 0.04580 0.04611 1.96230 D34 0.01094 0.00099 0.00000 0.00766 0.00750 0.01844 D35 -3.08638 -0.00755 0.00000 0.05947 0.05957 -3.02681 D36 3.11448 0.00974 0.00000 -0.03268 -0.03276 3.08172 D37 0.01716 0.00120 0.00000 0.01913 0.01931 0.03647 D38 -0.66396 0.00455 0.00000 0.02522 0.02471 -0.63925 D39 0.00249 -0.00151 0.00000 -0.00417 -0.00411 -0.00163 D40 1.23110 0.00111 0.00000 0.03122 0.03111 1.26221 D41 1.89755 -0.00495 0.00000 0.00183 0.00229 1.89984 D42 -1.94725 0.00967 0.00000 -0.00839 -0.00913 -1.95638 D43 -1.28080 0.00361 0.00000 -0.03778 -0.03795 -1.31875 D44 -1.68152 0.02261 0.00000 -0.00529 -0.00581 -1.68733 D45 1.50193 0.01444 0.00000 0.04375 0.04354 1.54547 Item Value Threshold Converged? Maximum Force 0.064488 0.000450 NO RMS Force 0.013930 0.000300 NO Maximum Displacement 0.144526 0.001800 NO RMS Displacement 0.034809 0.001200 NO Predicted change in Energy=-2.568991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155894 1.510323 -0.057066 2 1 0 0.307321 1.916337 -0.956661 3 6 0 -1.550841 1.212500 -0.110813 4 6 0 0.640300 1.218930 1.017735 5 1 0 1.697424 1.468175 0.993041 6 6 0 -2.212871 0.623556 0.928540 7 1 0 0.276255 0.828259 1.965103 8 1 0 -1.765757 0.574712 1.920849 9 1 0 -3.257230 0.351525 0.855589 10 1 0 -2.082321 1.432507 -1.035062 11 6 0 0.326102 -0.643017 0.762569 12 6 0 -0.967905 -1.058220 0.863742 13 1 0 -1.322940 -1.570173 1.752435 14 1 0 -1.679625 -0.988293 0.062513 15 1 0 1.025172 -0.835588 1.567141 16 1 0 0.699143 -0.177675 -0.151898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090269 0.000000 3 C 1.427397 2.159539 0.000000 4 C 1.368953 2.120257 2.464703 0.000000 5 H 2.130561 2.436098 3.440216 1.086390 0.000000 6 C 2.447229 3.402445 1.365794 2.915993 4.000994 7 H 2.177414 3.117945 2.792015 1.087501 1.836877 8 H 2.716463 3.791790 2.140236 2.649480 3.694960 9 H 3.434244 4.294055 2.141722 3.996176 5.080787 10 H 2.161863 2.439391 1.088628 3.416469 4.289633 11 C 2.353931 3.083244 2.780045 1.905433 2.527997 12 C 2.846869 3.713227 2.538846 2.792033 3.674693 13 H 3.758423 4.706666 3.356620 3.489010 4.350958 14 H 2.929017 3.663816 2.211361 3.341607 4.278385 15 H 3.088084 3.802365 3.694053 2.161253 2.467557 16 H 1.894576 2.277291 2.645127 1.822638 2.239704 6 7 8 9 10 6 C 0.000000 7 H 2.704093 0.000000 8 H 1.089483 2.058169 0.000000 9 H 1.081669 3.734141 1.846370 0.000000 10 H 2.127717 3.863805 3.094097 2.474569 0.000000 11 C 2.842207 1.900848 2.683347 3.719951 3.652366 12 C 2.093445 2.513908 2.102501 2.688579 3.324320 13 H 2.506637 2.890524 2.196585 2.870320 4.166880 14 H 1.905889 3.277984 2.429777 2.216511 2.688329 15 H 3.608578 1.867521 3.146957 4.500500 4.644591 16 H 3.207669 2.381686 3.307279 4.116790 3.333048 11 12 13 14 15 11 C 0.000000 12 C 1.362749 0.000000 13 H 2.135133 1.085321 0.000000 14 H 2.152263 1.073966 1.822538 0.000000 15 H 1.083106 2.125250 2.467301 3.098895 0.000000 16 H 1.091765 2.141479 3.107145 2.522223 1.869289 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 -0.594770 -1.185076 -0.233381 2 1 0 -1.065345 -1.861812 -0.947015 3 6 0 0.828284 -1.078571 -0.265610 4 6 0 -1.394464 -0.413747 0.566351 5 1 0 -2.472966 -0.541700 0.539754 6 6 0 1.513411 -0.200341 0.524772 7 1 0 -1.026326 0.278028 1.320394 8 1 0 1.031117 0.280815 1.374981 9 1 0 2.586816 -0.088649 0.451738 10 1 0 1.368326 -1.698069 -0.979535 11 6 0 -0.825375 1.154406 -0.354361 12 6 0 0.506063 1.439523 -0.299003 13 1 0 0.884036 2.219957 0.353668 14 1 0 1.238699 0.986852 -0.940670 15 1 0 -1.529427 1.719127 0.244403 16 1 0 -1.213819 0.408284 -1.050325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6154368 4.2778269 2.6723811 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.4324760354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001881 0.002023 0.007802 Ang= -0.95 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) = 0.186809963728 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0088 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=3.60D-01 Max=3.31D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.87D-02 Max=2.64D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.04D-03 Max=8.92D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.44D-03 Max=2.13D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=5.43D-04 Max=4.38D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=9.09D-05 Max=5.41D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.66D-05 Max=1.33D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.32D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 24 RMS=4.46D-07 Max=2.44D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=5.39D-08 Max=2.11D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=6.73D-09 Max=3.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 52.90 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. Calling FoFJK, ICntrl= 100127 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 -0.026061120 0.047432111 -0.009254421 2 1 -0.001498147 0.002959116 -0.001315429 3 6 0.001761060 0.030220540 -0.006390808 4 6 0.000854980 0.032167112 0.016738468 5 1 -0.000064042 -0.000370063 0.002755112 6 6 -0.001612951 0.015440879 0.010910877 7 1 -0.002113912 0.028611126 0.018022070 8 1 -0.009492206 0.009527621 0.006094949 9 1 0.000964212 -0.000880335 0.002183752 10 1 0.001062344 -0.000714230 -0.001967608 11 6 0.014004003 -0.040707548 -0.004316023 12 6 -0.005906373 -0.022904216 0.008278301 13 1 0.000441488 -0.001795697 -0.002432131 14 1 0.003239799 -0.031114370 -0.014536131 15 1 0.006417656 -0.014327414 -0.003207487 16 1 0.018003211 -0.053544631 -0.021563489 ------------------------------------------------------------------- Cartesian Forces: Max 0.053544631 RMS 0.017474900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049908348 RMS 0.010052204 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.10024 0.00565 0.00895 0.01215 0.01408 Eigenvalues --- 0.01513 0.01599 0.01873 0.02180 0.02197 Eigenvalues --- 0.02298 0.02830 0.03102 0.03463 0.04513 Eigenvalues --- 0.04760 0.05302 0.06181 0.06435 0.07164 Eigenvalues --- 0.08082 0.08507 0.08717 0.09628 0.10224 Eigenvalues --- 0.11211 0.12122 0.13126 0.20129 0.22841 Eigenvalues --- 0.24101 0.24980 0.26070 0.26646 0.26946 Eigenvalues --- 0.27426 0.27697 0.27946 0.38330 0.53352 Eigenvalues --- 0.59430 0.68037 Eigenvectors required to have negative eigenvalues: A30 A18 D33 D35 A32 1 0.31992 -0.23391 -0.23310 -0.21737 0.20467 A23 A13 R12 R2 A20 1 -0.19558 -0.19207 0.19081 0.18697 0.18293 RFO step: Lambda0=7.823421436D-03 Lambda=-5.62783091D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.03034825 RMS(Int)= 0.00075127 Iteration 2 RMS(Cart)= 0.00062029 RMS(Int)= 0.00035858 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00035858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06031 0.00155 0.00000 -0.00029 -0.00029 2.06002 R2 2.69739 -0.00356 0.00000 -0.02449 -0.02452 2.67287 R3 2.58695 0.01636 0.00000 0.01798 0.01741 2.60435 R4 3.58023 0.04991 0.00000 0.18209 0.18210 3.76233 R5 2.58098 0.01587 0.00000 0.02052 0.02070 2.60168 R6 2.05721 0.00101 0.00000 -0.00092 -0.00092 2.05629 R7 2.05298 -0.00021 0.00000 -0.00205 -0.00205 2.05093 R8 2.05508 0.00879 0.00000 -0.00321 -0.00337 2.05171 R9 3.44429 0.02961 0.00000 0.10601 0.10627 3.55056 R10 2.05883 0.00123 0.00000 0.00039 0.00039 2.05921 R11 2.04406 -0.00086 0.00000 -0.00182 -0.00182 2.04224 R12 3.60161 0.04454 0.00000 0.11489 0.11489 3.71650 R13 3.59208 0.02478 0.00000 0.08024 0.08058 3.67266 R14 3.52910 0.02281 0.00000 0.08902 0.08881 3.61791 R15 2.57522 0.01428 0.00000 0.02388 0.02388 2.59910 R16 2.04677 -0.00142 0.00000 -0.00181 -0.00198 2.04479 R17 2.06314 0.01435 0.00000 -0.00484 -0.00488 2.05826 R18 2.05096 -0.00129 0.00000 -0.00168 -0.00168 2.04928 R19 2.02950 0.00765 0.00000 -0.00729 -0.00710 2.02240 A1 2.05086 -0.00313 0.00000 0.01064 0.01086 2.06172 A2 2.07143 0.00072 0.00000 0.00543 0.00543 2.07686 A3 1.66971 0.00642 0.00000 0.01151 0.01153 1.68123 A4 2.15740 0.00217 0.00000 -0.01736 -0.01769 2.13971 A5 1.82685 -0.00297 0.00000 -0.01467 -0.01474 1.81211 A6 2.13533 -0.00102 0.00000 -0.01897 -0.01922 2.11611 A7 2.05659 -0.00129 0.00000 0.01274 0.01271 2.06930 A8 2.09045 0.00215 0.00000 0.00522 0.00519 2.09564 A9 2.09354 -0.00222 0.00000 -0.00054 -0.00091 2.09263 A10 2.17211 0.00535 0.00000 0.00661 0.00614 2.17825 A11 2.01303 -0.00317 0.00000 -0.01017 -0.01026 2.00277 A12 1.70096 0.00181 0.00000 -0.01137 -0.01126 1.68970 A13 1.86981 -0.01001 0.00000 0.01070 0.01074 1.88054 A14 2.11008 0.00186 0.00000 0.00069 -0.00102 2.10906 A15 2.12366 0.00023 0.00000 -0.00322 -0.00367 2.11999 A16 1.45380 0.01521 0.00000 0.03796 0.03797 1.49178 A17 2.03352 -0.00415 0.00000 -0.00986 -0.01012 2.02340 A18 1.83499 -0.00083 0.00000 0.06026 0.06008 1.89507 A19 1.59760 -0.00364 0.00000 -0.03342 -0.03353 1.56407 A20 1.28509 0.01076 0.00000 -0.01263 -0.01273 1.27236 A21 1.57097 0.00764 0.00000 -0.01322 -0.01314 1.55784 A22 1.73550 0.00237 0.00000 -0.00643 -0.00598 1.72951 A23 1.78130 -0.00840 0.00000 0.02520 0.02531 1.80661 A24 2.09850 0.00132 0.00000 -0.00518 -0.00528 2.09322 A25 2.11355 0.00212 0.00000 -0.00569 -0.00619 2.10736 A26 2.06855 -0.00309 0.00000 0.00861 0.00869 2.07724 A27 2.11196 0.00459 0.00000 -0.00646 -0.00675 2.10521 A28 2.15801 -0.00649 0.00000 0.00823 0.00772 2.16574 A29 2.00955 0.00221 0.00000 -0.00577 -0.00607 2.00348 A30 1.47212 0.00924 0.00000 -0.06921 -0.06832 1.40379 A31 1.75547 0.00798 0.00000 -0.03190 -0.03172 1.72375 A32 1.34699 0.00765 0.00000 -0.02329 -0.02337 1.32361 D1 3.06830 0.00074 0.00000 -0.02139 -0.02132 3.04698 D2 -0.02980 0.00461 0.00000 0.00536 0.00539 -0.02441 D3 0.01780 0.00376 0.00000 -0.00497 -0.00497 0.01283 D4 -3.08030 0.00764 0.00000 0.02179 0.02174 -3.05856 D5 1.24338 -0.00389 0.00000 -0.03061 -0.03049 1.21289 D6 -1.85473 -0.00001 0.00000 -0.00386 -0.00378 -1.85851 D7 0.08700 0.00370 0.00000 0.00729 0.00738 0.09438 D8 3.12180 0.00312 0.00000 -0.04172 -0.04177 3.08003 D9 3.13649 0.00045 0.00000 -0.00909 -0.00885 3.12764 D10 -0.11189 -0.00013 0.00000 -0.05809 -0.05801 -0.16990 D11 3.08982 -0.00312 0.00000 -0.01828 -0.01806 3.07175 D12 -1.09235 -0.00494 0.00000 -0.00669 -0.00638 -1.09873 D13 0.25908 0.01414 0.00000 0.08645 0.08635 0.34543 D14 -3.08002 0.00101 0.00000 0.00937 0.00927 -3.07075 D15 -1.55005 0.00614 0.00000 -0.00610 -0.00631 -1.55636 D16 -2.92682 0.01011 0.00000 0.05935 0.05941 -2.86741 D17 0.01727 -0.00302 0.00000 -0.01772 -0.01767 -0.00040 D18 1.54724 0.00210 0.00000 -0.03320 -0.03325 1.51399 D19 1.37071 0.00448 0.00000 0.05379 0.05385 1.42457 D20 1.88580 0.00033 0.00000 0.03798 0.03823 1.92403 D21 -1.87325 0.00394 0.00000 0.00729 0.00741 -1.86584 D22 -1.35816 -0.00020 0.00000 -0.00852 -0.00821 -1.36637 D23 -0.00170 -0.00129 0.00000 -0.00483 -0.00466 -0.00635 D24 0.51339 -0.00543 0.00000 -0.02064 -0.02028 0.49311 D25 2.08809 -0.00373 0.00000 -0.00419 -0.00438 2.08370 D26 0.00291 0.00222 0.00000 0.00835 0.00827 0.01118 D27 1.84023 0.00095 0.00000 0.01677 0.01812 1.85835 D28 -0.25861 -0.00468 0.00000 0.00546 0.00410 -0.25451 D29 -2.31853 0.00100 0.00000 0.01603 0.01624 -2.30229 D30 -2.17565 0.00188 0.00000 0.00770 0.00800 -2.16765 D31 0.00277 0.00211 0.00000 0.00798 0.00797 0.01074 D32 -1.27564 -0.00219 0.00000 -0.00748 -0.00732 -1.28296 D33 1.96230 -0.00645 0.00000 0.04531 0.04563 2.00792 D34 0.01844 0.00060 0.00000 0.00207 0.00202 0.02045 D35 -3.02681 -0.00366 0.00000 0.05486 0.05496 -2.97185 D36 3.08172 0.00567 0.00000 -0.03178 -0.03183 3.04989 D37 0.03647 0.00141 0.00000 0.02101 0.02111 0.05758 D38 -0.63925 0.00414 0.00000 0.02317 0.02245 -0.61680 D39 -0.00163 -0.00124 0.00000 -0.00463 -0.00449 -0.00611 D40 1.26221 0.00203 0.00000 0.03062 0.03025 1.29247 D41 1.89984 -0.00335 0.00000 0.00282 0.00331 1.90315 D42 -1.95638 0.00721 0.00000 -0.00325 -0.00389 -1.96027 D43 -1.31875 0.00183 0.00000 -0.03105 -0.03084 -1.34959 D44 -1.68733 0.01367 0.00000 -0.02161 -0.02178 -1.70911 D45 1.54547 0.00949 0.00000 0.02845 0.02847 1.57394 Item Value Threshold Converged? Maximum Force 0.049908 0.000450 NO RMS Force 0.010052 0.000300 NO Maximum Displacement 0.132282 0.001800 NO RMS Displacement 0.030480 0.001200 NO Predicted change in Energy=-2.066184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166129 1.545023 -0.067355 2 1 0 0.302366 1.957209 -0.961207 3 6 0 -1.546981 1.242789 -0.117248 4 6 0 0.625207 1.225430 1.014764 5 1 0 1.683324 1.466452 1.001165 6 6 0 -2.179858 0.618796 0.934199 7 1 0 0.253990 0.862104 1.968168 8 1 0 -1.743309 0.625843 1.932595 9 1 0 -3.219009 0.328000 0.874806 10 1 0 -2.092898 1.453701 -1.034604 11 6 0 0.328081 -0.662567 0.765242 12 6 0 -0.980775 -1.075196 0.856410 13 1 0 -1.341584 -1.574637 1.748807 14 1 0 -1.673226 -1.058294 0.040584 15 1 0 1.012296 -0.852814 1.581640 16 1 0 0.714840 -0.237982 -0.160210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090118 0.000000 3 C 1.414421 2.154703 0.000000 4 C 1.378164 2.131710 2.449521 0.000000 5 H 2.137378 2.449243 3.425747 1.085305 0.000000 6 C 2.432305 3.397845 1.376750 2.871043 3.955652 7 H 2.187745 3.127751 2.781614 1.085719 1.828476 8 H 2.707801 3.785685 2.149656 2.609940 3.649109 9 H 3.418901 4.292475 2.148648 3.950059 5.034373 10 H 2.157857 2.448713 1.088141 3.411761 4.290031 11 C 2.410584 3.137597 2.815143 1.927454 2.534772 12 C 2.895261 3.761072 2.577141 2.810184 3.684882 13 H 3.796369 4.745596 3.385593 3.499637 4.353993 14 H 3.010025 3.741631 2.309942 3.383373 4.308536 15 H 3.139664 3.855684 3.718558 2.188671 2.483188 16 H 1.990938 2.372888 2.703768 1.878875 2.278563 6 7 8 9 10 6 C 0.000000 7 H 2.655543 0.000000 8 H 1.089688 2.011539 0.000000 9 H 1.080705 3.680004 1.839923 0.000000 10 H 2.140283 3.856748 3.100295 2.486197 0.000000 11 C 2.821382 1.943487 2.704324 3.684437 3.684993 12 C 2.076887 2.552211 2.152479 2.641778 3.347846 13 H 2.485446 2.920904 2.244387 2.812229 4.181229 14 H 1.966686 3.334316 2.533956 2.237674 2.764466 15 H 3.574167 1.914517 3.146897 4.449481 4.669794 16 H 3.211087 2.439787 3.341934 4.106916 3.392602 11 12 13 14 15 11 C 0.000000 12 C 1.375383 0.000000 13 H 2.141740 1.084434 0.000000 14 H 2.164938 1.070208 1.815109 0.000000 15 H 1.082058 2.132545 2.467737 3.103079 0.000000 16 H 1.089182 2.146987 3.108033 2.532999 1.870973 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 -0.661424 -1.177317 -0.241399 2 1 0 -1.176753 -1.819497 -0.955820 3 6 0 0.752496 -1.150575 -0.267862 4 6 0 -1.404995 -0.338167 0.560015 5 1 0 -2.488924 -0.387254 0.536051 6 6 0 1.465331 -0.282451 0.528171 7 1 0 -0.995920 0.298783 1.338307 8 1 0 1.010199 0.169340 1.409170 9 1 0 2.541931 -0.213294 0.464339 10 1 0 1.271604 -1.786855 -0.981812 11 6 0 -0.749120 1.229221 -0.350040 12 6 0 0.611486 1.422564 -0.294832 13 1 0 1.037694 2.161142 0.375127 14 1 0 1.308628 0.977351 -0.973893 15 1 0 -1.405332 1.830568 0.265278 16 1 0 -1.185771 0.550066 -1.081068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4677910 4.3425571 2.6547571 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9892707202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999511 -0.003213 0.001964 0.031033 Ang= -3.58 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) = 0.166021815575 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0079 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=3.61D-01 Max=3.41D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.72D-02 Max=2.12D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.58D-03 Max=7.13D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.05D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.86D-04 Max=3.96D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=8.04D-05 Max=4.49D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.42D-05 Max=1.07D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=2.90D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 23 RMS=4.19D-07 Max=1.82D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=5.09D-08 Max=1.94D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=5.77D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 53.43 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. Calling FoFJK, ICntrl= 100127 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 -0.017363024 0.036566987 -0.004670091 2 1 -0.000947761 0.002673414 -0.000398792 3 6 -0.001206954 0.020983254 -0.002350786 4 6 -0.001196996 0.018971111 0.009753813 5 1 -0.000009507 -0.000681127 0.001901522 6 6 0.003056956 0.009117514 0.007889748 7 1 -0.002972188 0.026185883 0.015176314 8 1 -0.008092093 0.007952788 0.004164514 9 1 0.000666658 -0.000966239 0.001524708 10 1 0.000577991 -0.000838893 -0.001232212 11 6 0.008473225 -0.025747317 -0.003651536 12 6 -0.005668785 -0.008536311 0.008115201 13 1 0.000653084 -0.001977434 -0.001826812 14 1 0.003172418 -0.025759206 -0.014190487 15 1 0.005944276 -0.013058067 -0.003324634 16 1 0.014912701 -0.044886357 -0.016880468 ------------------------------------------------------------------- Cartesian Forces: Max 0.044886357 RMS 0.013188503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037468917 RMS 0.007067132 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.13483 0.00423 0.00858 0.01075 0.01322 Eigenvalues --- 0.01483 0.01558 0.01915 0.02061 0.02219 Eigenvalues --- 0.02311 0.02702 0.03142 0.03229 0.04229 Eigenvalues --- 0.04801 0.04937 0.06211 0.06425 0.07077 Eigenvalues --- 0.07928 0.08323 0.08512 0.09397 0.10255 Eigenvalues --- 0.11055 0.11966 0.13140 0.20134 0.22869 Eigenvalues --- 0.24348 0.25062 0.26062 0.26743 0.26953 Eigenvalues --- 0.27427 0.27731 0.27963 0.38919 0.51997 Eigenvalues --- 0.56537 0.65947 Eigenvectors required to have negative eigenvalues: A30 D33 R12 A18 D35 1 -0.32228 0.23462 -0.23022 0.22383 0.21338 R15 A32 R2 A23 A13 1 0.20351 -0.19830 -0.19459 0.19090 0.18425 RFO step: Lambda0=2.626122681D-03 Lambda=-4.06291007D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.02715932 RMS(Int)= 0.00058523 Iteration 2 RMS(Cart)= 0.00048476 RMS(Int)= 0.00028501 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00028501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06002 0.00093 0.00000 -0.00015 -0.00015 2.05987 R2 2.67287 -0.00135 0.00000 -0.00987 -0.00984 2.66303 R3 2.60435 0.00943 0.00000 0.00681 0.00614 2.61049 R4 3.76233 0.03747 0.00000 0.18383 0.18386 3.94619 R5 2.60168 0.00941 0.00000 0.01067 0.01091 2.61260 R6 2.05629 0.00059 0.00000 -0.00028 -0.00028 2.05601 R7 2.05093 -0.00018 0.00000 -0.00230 -0.00230 2.04863 R8 2.05171 0.00520 0.00000 -0.00250 -0.00271 2.04900 R9 3.55056 0.02274 0.00000 0.11782 0.11807 3.66863 R10 2.05921 0.00063 0.00000 -0.00056 -0.00056 2.05865 R11 2.04224 -0.00046 0.00000 -0.00030 -0.00030 2.04194 R12 3.71650 0.03137 0.00000 0.11783 0.11780 3.83430 R13 3.67266 0.01863 0.00000 0.09202 0.09226 3.76491 R14 3.61791 0.01763 0.00000 0.09425 0.09420 3.71211 R15 2.59910 0.00845 0.00000 0.01188 0.01182 2.61091 R16 2.04479 -0.00091 0.00000 -0.00122 -0.00138 2.04341 R17 2.05826 0.00832 0.00000 -0.00572 -0.00577 2.05249 R18 2.04928 -0.00081 0.00000 -0.00134 -0.00134 2.04795 R19 2.02240 0.00504 0.00000 -0.00008 0.00010 2.02250 A1 2.06172 -0.00172 0.00000 0.00501 0.00527 2.06699 A2 2.07686 0.00046 0.00000 0.00489 0.00485 2.08170 A3 1.68123 0.00438 0.00000 0.01385 0.01399 1.69522 A4 2.13971 0.00105 0.00000 -0.01100 -0.01130 2.12840 A5 1.81211 -0.00252 0.00000 -0.01649 -0.01650 1.79561 A6 2.11611 -0.00063 0.00000 -0.00902 -0.00929 2.10683 A7 2.06930 -0.00075 0.00000 0.00519 0.00518 2.07448 A8 2.09564 0.00117 0.00000 0.00237 0.00238 2.09802 A9 2.09263 -0.00094 0.00000 0.00485 0.00468 2.09731 A10 2.17825 0.00299 0.00000 -0.00236 -0.00278 2.17547 A11 2.00277 -0.00225 0.00000 -0.00744 -0.00749 1.99528 A12 1.68970 0.00092 0.00000 -0.01037 -0.01031 1.67939 A13 1.88054 -0.00626 0.00000 0.00464 0.00486 1.88540 A14 2.10906 0.00094 0.00000 0.00178 0.00073 2.10978 A15 2.11999 -0.00003 0.00000 -0.00353 -0.00376 2.11623 A16 1.49178 0.00999 0.00000 0.02856 0.02860 1.52038 A17 2.02340 -0.00306 0.00000 -0.01128 -0.01140 2.01200 A18 1.89507 0.00095 0.00000 0.04449 0.04415 1.93922 A19 1.56407 -0.00301 0.00000 -0.02449 -0.02450 1.53957 A20 1.27236 0.00656 0.00000 -0.00748 -0.00769 1.26467 A21 1.55784 0.00443 0.00000 -0.01229 -0.01221 1.54563 A22 1.72951 0.00148 0.00000 -0.00323 -0.00298 1.72653 A23 1.80661 -0.00460 0.00000 0.02052 0.02077 1.82738 A24 2.09322 0.00106 0.00000 0.00162 0.00166 2.09488 A25 2.10736 0.00117 0.00000 -0.00394 -0.00456 2.10280 A26 2.07724 -0.00202 0.00000 -0.00051 -0.00032 2.07693 A27 2.10521 0.00282 0.00000 -0.00185 -0.00207 2.10314 A28 2.16574 -0.00405 0.00000 -0.00142 -0.00204 2.16369 A29 2.00348 0.00130 0.00000 -0.00292 -0.00318 2.00031 A30 1.40379 0.00343 0.00000 -0.06083 -0.06041 1.34339 A31 1.72375 0.00350 0.00000 -0.03438 -0.03418 1.68957 A32 1.32361 0.00428 0.00000 -0.01779 -0.01810 1.30552 D1 3.04698 -0.00024 0.00000 -0.01752 -0.01738 3.02960 D2 -0.02441 0.00302 0.00000 0.00643 0.00652 -0.01789 D3 0.01283 0.00199 0.00000 -0.00578 -0.00555 0.00728 D4 -3.05856 0.00525 0.00000 0.01817 0.01835 -3.04021 D5 1.21289 -0.00326 0.00000 -0.02594 -0.02599 1.18690 D6 -1.85851 0.00000 0.00000 -0.00199 -0.00209 -1.86059 D7 0.09438 0.00213 0.00000 -0.00048 -0.00033 0.09406 D8 3.08003 0.00033 0.00000 -0.04135 -0.04122 3.03881 D9 3.12764 -0.00024 0.00000 -0.01232 -0.01224 3.11540 D10 -0.16990 -0.00205 0.00000 -0.05319 -0.05314 -0.22304 D11 3.07175 -0.00214 0.00000 -0.00994 -0.00970 3.06205 D12 -1.09873 -0.00312 0.00000 -0.00427 -0.00385 -1.10258 D13 0.34543 0.01102 0.00000 0.06957 0.06960 0.41502 D14 -3.07075 0.00113 0.00000 0.01083 0.01079 -3.05996 D15 -1.55636 0.00376 0.00000 0.00001 -0.00004 -1.55640 D16 -2.86741 0.00764 0.00000 0.04537 0.04547 -2.82194 D17 -0.00040 -0.00225 0.00000 -0.01338 -0.01333 -0.01373 D18 1.51399 0.00038 0.00000 -0.02420 -0.02417 1.48982 D19 1.42457 0.00424 0.00000 0.04590 0.04572 1.47029 D20 1.92403 0.00130 0.00000 0.03154 0.03159 1.95562 D21 -1.86584 0.00259 0.00000 0.00787 0.00790 -1.85794 D22 -1.36637 -0.00035 0.00000 -0.00649 -0.00624 -1.37261 D23 -0.00635 -0.00096 0.00000 -0.00538 -0.00517 -0.01152 D24 0.49311 -0.00391 0.00000 -0.01974 -0.01930 0.47381 D25 2.08370 -0.00230 0.00000 -0.00137 -0.00143 2.08227 D26 0.01118 0.00172 0.00000 0.00981 0.00971 0.02088 D27 1.85835 0.00136 0.00000 0.01713 0.01786 1.87622 D28 -0.25451 -0.00318 0.00000 0.00051 -0.00033 -0.25484 D29 -2.30229 0.00106 0.00000 0.01435 0.01447 -2.28782 D30 -2.16765 0.00145 0.00000 0.00769 0.00809 -2.15956 D31 0.01074 0.00166 0.00000 0.00952 0.00951 0.02025 D32 -1.28296 -0.00179 0.00000 -0.00966 -0.00946 -1.29242 D33 2.00792 -0.00248 0.00000 0.04306 0.04328 2.05121 D34 0.02045 0.00030 0.00000 -0.00150 -0.00151 0.01895 D35 -2.97185 -0.00040 0.00000 0.05121 0.05123 -2.92062 D36 3.04989 0.00237 0.00000 -0.03109 -0.03110 3.01879 D37 0.05758 0.00168 0.00000 0.02163 0.02165 0.07923 D38 -0.61680 0.00328 0.00000 0.02041 0.01966 -0.59714 D39 -0.00611 -0.00093 0.00000 -0.00523 -0.00506 -0.01117 D40 1.29247 0.00238 0.00000 0.02921 0.02865 1.32112 D41 1.90315 -0.00183 0.00000 0.00358 0.00394 1.90708 D42 -1.96027 0.00463 0.00000 0.00004 -0.00051 -1.96078 D43 -1.34959 0.00042 0.00000 -0.02560 -0.02522 -1.37481 D44 -1.70911 0.00685 0.00000 -0.03228 -0.03211 -1.74122 D45 1.57394 0.00605 0.00000 0.01760 0.01776 1.59170 Item Value Threshold Converged? Maximum Force 0.037469 0.000450 NO RMS Force 0.007067 0.000300 NO Maximum Displacement 0.124810 0.001800 NO RMS Displacement 0.027275 0.001200 NO Predicted change in Energy=-1.627991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171958 1.577138 -0.071540 2 1 0 0.294746 1.995717 -0.963258 3 6 0 -1.546429 1.269244 -0.115321 4 6 0 0.619140 1.237641 1.008831 5 1 0 1.678652 1.467053 1.001675 6 6 0 -2.157702 0.616370 0.938947 7 1 0 0.241362 0.902064 1.968178 8 1 0 -1.738513 0.661887 1.943429 9 1 0 -3.192334 0.309581 0.884195 10 1 0 -2.101513 1.473569 -1.028481 11 6 0 0.328505 -0.686054 0.768357 12 6 0 -0.990085 -1.090163 0.851623 13 1 0 -1.361106 -1.575725 1.746629 14 1 0 -1.659814 -1.121383 0.017392 15 1 0 1.003650 -0.869053 1.592955 16 1 0 0.729732 -0.304029 -0.165856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090038 0.000000 3 C 1.409215 2.153297 0.000000 4 C 1.381410 2.137532 2.440165 0.000000 5 H 2.142118 2.460822 3.418766 1.084089 0.000000 6 C 2.426383 3.396392 1.382526 2.846351 3.930039 7 H 2.187923 3.129256 2.769834 1.084286 1.821852 8 H 2.711434 3.789733 2.155047 2.600671 3.634860 9 H 3.412155 4.291371 2.151508 3.924814 5.007999 10 H 2.156303 2.453355 1.087993 3.407089 4.290830 11 C 2.465345 3.192417 2.849466 1.960332 2.552098 12 C 2.938716 3.803582 2.609846 2.834253 3.699193 13 H 3.828884 4.779177 3.405150 3.518629 4.365042 14 H 3.082797 3.807662 2.396991 3.426599 4.337531 15 H 3.183778 3.904315 3.740778 2.219732 2.502525 16 H 2.088235 2.472628 2.767426 1.941357 2.323857 6 7 8 9 10 6 C 0.000000 7 H 2.626108 0.000000 8 H 1.089392 1.994542 0.000000 9 H 1.080547 3.649154 1.832947 0.000000 10 H 2.146793 3.846511 3.102072 2.490600 0.000000 11 C 2.811874 1.992306 2.733185 3.660741 3.714511 12 C 2.069592 2.594633 2.195874 2.609645 3.367905 13 H 2.468238 2.959126 2.277734 2.766147 4.188990 14 H 2.029025 3.393284 2.625998 2.268838 2.832441 15 H 3.553640 1.964366 3.160074 4.415632 4.690612 16 H 3.225678 2.499454 3.387374 4.106303 3.452524 11 12 13 14 15 11 C 0.000000 12 C 1.381636 0.000000 13 H 2.145535 1.083727 0.000000 14 H 2.169533 1.070259 1.812710 0.000000 15 H 1.081328 2.138560 2.472868 3.104853 0.000000 16 H 1.086131 2.147333 3.105868 2.532109 1.867538 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 -0.825131 -1.096560 -0.249253 2 1 0 -1.424449 -1.655578 -0.967932 3 6 0 0.574176 -1.262101 -0.269820 4 6 0 -1.437868 -0.152853 0.552161 5 1 0 -2.515096 -0.033661 0.527232 6 6 0 1.389401 -0.480996 0.528091 7 1 0 -0.947426 0.385978 1.355157 8 1 0 1.004538 -0.016089 1.435019 9 1 0 2.466022 -0.548114 0.465117 10 1 0 1.010748 -1.952825 -0.988174 11 6 0 -0.556677 1.352343 -0.342705 12 6 0 0.823693 1.335741 -0.285944 13 1 0 1.353744 1.983772 0.402216 14 1 0 1.445978 0.845921 -1.005869 15 1 0 -1.116177 2.027721 0.289824 16 1 0 -1.083449 0.789428 -1.107767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3818315 4.3364264 2.6261304 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5010093871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997419 -0.004438 0.001804 0.071640 Ang= -8.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149640956381 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0071 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=3.60D-01 Max=3.66D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.59D-02 Max=1.96D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.03D-03 Max=5.00D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.39D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.47D-04 Max=1.89D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.95D-05 Max=4.72D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.14D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=2.49D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 24 RMS=3.75D-07 Max=2.28D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=4.68D-08 Max=2.24D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=5.47D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 53.61 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. Calling FoFJK, ICntrl= 100127 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 -0.011668425 0.027662861 -0.002169919 2 1 -0.000685178 0.002363552 0.000096174 3 6 -0.002328626 0.014038250 -0.000123767 4 6 -0.002021424 0.010946507 0.005763086 5 1 0.000073832 -0.000909090 0.001111110 6 6 0.004417821 0.005770590 0.005523822 7 1 -0.002911435 0.022663551 0.012448614 8 1 -0.006422820 0.006086517 0.002729210 9 1 0.000440866 -0.000930550 0.001027834 10 1 0.000322618 -0.000776855 -0.000749290 11 6 0.004479524 -0.016147048 -0.003070276 12 6 -0.004961159 -0.000156405 0.006882684 13 1 0.000679165 -0.001927233 -0.001327087 14 1 0.003287323 -0.020921775 -0.012158332 15 1 0.005084165 -0.011255983 -0.003050943 16 1 0.012213752 -0.036506889 -0.012932919 ------------------------------------------------------------------- Cartesian Forces: Max 0.036506889 RMS 0.010102563 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027761796 RMS 0.005016765 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.14706 0.00355 0.00764 0.01020 0.01244 Eigenvalues --- 0.01465 0.01518 0.01910 0.01946 0.02178 Eigenvalues --- 0.02354 0.02587 0.02984 0.03174 0.03843 Eigenvalues --- 0.04773 0.04807 0.06219 0.06356 0.06980 Eigenvalues --- 0.07773 0.08146 0.08509 0.09248 0.10301 Eigenvalues --- 0.10941 0.11907 0.13105 0.20277 0.22944 Eigenvalues --- 0.24470 0.25270 0.26079 0.26780 0.27039 Eigenvalues --- 0.27434 0.27751 0.27972 0.39009 0.51710 Eigenvalues --- 0.55174 0.65129 Eigenvectors required to have negative eigenvalues: A30 R12 D33 A18 D35 1 0.32180 0.25290 -0.23762 -0.21589 -0.21563 R15 A32 R2 A23 A13 1 -0.21054 0.19303 0.19285 -0.18737 -0.17898 RFO step: Lambda0=8.854413871D-04 Lambda=-2.96628882D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.02550494 RMS(Int)= 0.00054109 Iteration 2 RMS(Cart)= 0.00045206 RMS(Int)= 0.00025387 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00025387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05987 0.00054 0.00000 -0.00015 -0.00015 2.05972 R2 2.66303 -0.00032 0.00000 -0.00208 -0.00200 2.66103 R3 2.61049 0.00533 0.00000 0.00058 -0.00004 2.61044 R4 3.94619 0.02776 0.00000 0.18278 0.18278 4.12897 R5 2.61260 0.00520 0.00000 0.00362 0.00386 2.61645 R6 2.05601 0.00032 0.00000 0.00012 0.00012 2.05613 R7 2.04863 -0.00013 0.00000 -0.00200 -0.00200 2.04664 R8 2.04900 0.00310 0.00000 -0.00156 -0.00179 2.04722 R9 3.66863 0.01732 0.00000 0.12304 0.12326 3.79190 R10 2.05865 0.00030 0.00000 -0.00094 -0.00094 2.05772 R11 2.04194 -0.00021 0.00000 0.00057 0.00057 2.04251 R12 3.83430 0.02190 0.00000 0.11728 0.11728 3.95158 R13 3.76491 0.01399 0.00000 0.09845 0.09860 3.86351 R14 3.71211 0.01335 0.00000 0.09705 0.09710 3.80922 R15 2.61091 0.00464 0.00000 0.00392 0.00382 2.61473 R16 2.04341 -0.00056 0.00000 -0.00077 -0.00092 2.04249 R17 2.05249 0.00482 0.00000 -0.00492 -0.00493 2.04756 R18 2.04795 -0.00047 0.00000 -0.00088 -0.00088 2.04707 R19 2.02250 0.00342 0.00000 0.00369 0.00381 2.02631 A1 2.06699 -0.00094 0.00000 0.00171 0.00196 2.06895 A2 2.08170 0.00032 0.00000 0.00425 0.00419 2.08589 A3 1.69522 0.00300 0.00000 0.01339 0.01360 1.70882 A4 2.12840 0.00045 0.00000 -0.00699 -0.00725 2.12115 A5 1.79561 -0.00199 0.00000 -0.01536 -0.01538 1.78023 A6 2.10683 -0.00030 0.00000 -0.00333 -0.00362 2.10321 A7 2.07448 -0.00048 0.00000 0.00077 0.00080 2.07528 A8 2.09802 0.00056 0.00000 0.00080 0.00085 2.09887 A9 2.09731 -0.00023 0.00000 0.00658 0.00651 2.10382 A10 2.17547 0.00142 0.00000 -0.00702 -0.00742 2.16805 A11 1.99528 -0.00150 0.00000 -0.00507 -0.00510 1.99018 A12 1.67939 0.00028 0.00000 -0.01313 -0.01307 1.66632 A13 1.88540 -0.00368 0.00000 0.00505 0.00534 1.89074 A14 2.10978 0.00049 0.00000 0.00220 0.00154 2.11132 A15 2.11623 -0.00018 0.00000 -0.00292 -0.00297 2.11327 A16 1.52038 0.00645 0.00000 0.02182 0.02191 1.54229 A17 2.01200 -0.00219 0.00000 -0.01069 -0.01072 2.00127 A18 1.93922 0.00142 0.00000 0.03123 0.03091 1.97013 A19 1.53957 -0.00228 0.00000 -0.01861 -0.01860 1.52097 A20 1.26467 0.00377 0.00000 -0.00795 -0.00822 1.25644 A21 1.54563 0.00234 0.00000 -0.01404 -0.01398 1.53165 A22 1.72653 0.00089 0.00000 -0.00264 -0.00255 1.72398 A23 1.82738 -0.00219 0.00000 0.02053 0.02085 1.84823 A24 2.09488 0.00087 0.00000 0.00482 0.00489 2.09977 A25 2.10280 0.00055 0.00000 -0.00265 -0.00326 2.09954 A26 2.07693 -0.00136 0.00000 -0.00562 -0.00542 2.07151 A27 2.10314 0.00172 0.00000 0.00078 0.00059 2.10373 A28 2.16369 -0.00273 0.00000 -0.00796 -0.00865 2.15504 A29 2.00031 0.00080 0.00000 -0.00118 -0.00142 1.99889 A30 1.34339 0.00038 0.00000 -0.05438 -0.05424 1.28914 A31 1.68957 0.00092 0.00000 -0.03795 -0.03769 1.65188 A32 1.30552 0.00208 0.00000 -0.01788 -0.01828 1.28724 D1 3.02960 -0.00061 0.00000 -0.01443 -0.01428 3.01532 D2 -0.01789 0.00199 0.00000 0.00698 0.00708 -0.01081 D3 0.00728 0.00102 0.00000 -0.00465 -0.00433 0.00296 D4 -3.04021 0.00362 0.00000 0.01676 0.01704 -3.02317 D5 1.18690 -0.00260 0.00000 -0.02157 -0.02172 1.16518 D6 -1.86059 0.00000 0.00000 -0.00016 -0.00035 -1.86095 D7 0.09406 0.00108 0.00000 -0.00581 -0.00566 0.08840 D8 3.03881 -0.00106 0.00000 -0.04179 -0.04159 2.99722 D9 3.11540 -0.00064 0.00000 -0.01585 -0.01587 3.09953 D10 -0.22304 -0.00279 0.00000 -0.05183 -0.05180 -0.27484 D11 3.06205 -0.00134 0.00000 -0.00460 -0.00440 3.05765 D12 -1.10258 -0.00187 0.00000 -0.00257 -0.00216 -1.10473 D13 0.41502 0.00823 0.00000 0.05593 0.05599 0.47101 D14 -3.05996 0.00111 0.00000 0.01309 0.01308 -3.04688 D15 -1.55640 0.00240 0.00000 0.00487 0.00489 -1.55151 D16 -2.82194 0.00554 0.00000 0.03423 0.03433 -2.78761 D17 -0.01373 -0.00158 0.00000 -0.00861 -0.00858 -0.02231 D18 1.48982 -0.00029 0.00000 -0.01683 -0.01678 1.47305 D19 1.47029 0.00365 0.00000 0.04186 0.04159 1.51188 D20 1.95562 0.00159 0.00000 0.02855 0.02850 1.98411 D21 -1.85794 0.00172 0.00000 0.00895 0.00894 -1.84900 D22 -1.37261 -0.00034 0.00000 -0.00436 -0.00415 -1.37676 D23 -0.01152 -0.00071 0.00000 -0.00623 -0.00601 -0.01753 D24 0.47381 -0.00277 0.00000 -0.01954 -0.01910 0.45470 D25 2.08227 -0.00129 0.00000 0.00229 0.00231 2.08458 D26 0.02088 0.00132 0.00000 0.01194 0.01189 0.03277 D27 1.87622 0.00143 0.00000 0.01590 0.01621 1.89243 D28 -0.25484 -0.00209 0.00000 -0.00145 -0.00198 -0.25682 D29 -2.28782 0.00100 0.00000 0.01296 0.01298 -2.27484 D30 -2.15956 0.00113 0.00000 0.00812 0.00859 -2.15097 D31 0.02025 0.00130 0.00000 0.01175 0.01180 0.03205 D32 -1.29242 -0.00136 0.00000 -0.00965 -0.00944 -1.30186 D33 2.05121 -0.00016 0.00000 0.04254 0.04268 2.09389 D34 0.01895 0.00007 0.00000 -0.00320 -0.00320 0.01575 D35 -2.92062 0.00127 0.00000 0.04899 0.04893 -2.87169 D36 3.01879 0.00048 0.00000 -0.03201 -0.03200 2.98679 D37 0.07923 0.00168 0.00000 0.02018 0.02013 0.09936 D38 -0.59714 0.00236 0.00000 0.01661 0.01592 -0.58122 D39 -0.01117 -0.00069 0.00000 -0.00613 -0.00596 -0.01714 D40 1.32112 0.00217 0.00000 0.02678 0.02616 1.34728 D41 1.90708 -0.00088 0.00000 0.00404 0.00428 1.91136 D42 -1.96078 0.00275 0.00000 -0.00089 -0.00135 -1.96213 D43 -1.37481 -0.00029 0.00000 -0.02364 -0.02324 -1.39805 D44 -1.74122 0.00279 0.00000 -0.03817 -0.03784 -1.77906 D45 1.59170 0.00380 0.00000 0.01100 0.01119 1.60288 Item Value Threshold Converged? Maximum Force 0.027762 0.000450 NO RMS Force 0.005017 0.000300 NO Maximum Displacement 0.129203 0.001800 NO RMS Displacement 0.025599 0.001200 NO Predicted change in Energy=-1.230373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176117 1.606417 -0.071576 2 1 0 0.285230 2.031155 -0.963072 3 6 0 -1.548379 1.292689 -0.108588 4 6 0 0.617462 1.251327 1.001912 5 1 0 1.678929 1.466311 0.996515 6 6 0 -2.143315 0.616330 0.942894 7 1 0 0.234309 0.945061 1.967841 8 1 0 -1.743184 0.687782 1.953085 9 1 0 -3.173604 0.294330 0.887575 10 1 0 -2.109068 1.492077 -1.019489 11 6 0 0.328508 -0.710107 0.771410 12 6 0 -0.996375 -1.101672 0.848018 13 1 0 -1.380050 -1.572850 1.744816 14 1 0 -1.640777 -1.178236 -0.005600 15 1 0 0.997678 -0.884356 1.602112 16 1 0 0.745088 -0.372400 -0.170097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089957 0.000000 3 C 1.408155 2.153508 0.000000 4 C 1.381388 2.140016 2.434293 0.000000 5 H 2.145144 2.470107 3.415686 1.083033 0.000000 6 C 2.424726 3.395919 1.384567 2.833477 3.915979 7 H 2.182903 3.126091 2.758692 1.083340 1.817168 8 H 2.720082 3.797773 2.157395 2.606715 3.637581 9 H 3.409762 4.290103 2.151840 3.911661 4.993243 10 H 2.155902 2.454883 1.088058 3.402644 4.291137 11 C 2.516258 3.244197 2.882411 1.995958 2.571207 12 C 2.975269 3.838902 2.636811 2.857404 3.711313 13 H 3.854410 4.805691 3.416834 3.538069 4.376506 14 H 3.147042 3.863475 2.474795 3.466626 4.360998 15 H 3.222262 3.948158 3.761439 2.250765 2.521207 16 H 2.184958 2.572422 2.834836 2.006585 2.369367 6 7 8 9 10 6 C 0.000000 7 H 2.609919 0.000000 8 H 1.088896 1.994215 0.000000 9 H 1.080851 3.633772 1.826531 0.000000 10 H 2.149198 3.835986 3.101121 2.490929 0.000000 11 C 2.810472 2.044481 2.764482 3.645158 3.741485 12 C 2.067850 2.637746 2.231825 2.586641 3.384258 13 H 2.453193 2.999295 2.299065 2.727280 4.191256 14 H 2.091088 3.452362 2.707204 2.305595 2.894449 15 H 3.542945 2.015751 3.179170 4.393114 4.708725 16 H 3.249493 2.562690 3.438515 4.113313 3.513395 11 12 13 14 15 11 C 0.000000 12 C 1.383658 0.000000 13 H 2.147328 1.083264 0.000000 14 H 2.168172 1.072277 1.813189 0.000000 15 H 1.080841 2.142926 2.479512 3.103634 0.000000 16 H 1.083522 2.145015 3.102287 2.523644 1.861888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129621 -0.812242 -0.256064 2 1 0 -1.865440 -1.161525 -0.980342 3 6 0 0.155526 -1.387611 -0.271698 4 6 0 -1.424991 0.274406 0.544051 5 1 0 -2.407807 0.728467 0.514715 6 6 0 1.164784 -0.875081 0.525634 7 1 0 -0.810211 0.606401 1.371970 8 1 0 0.935547 -0.354072 1.453908 9 1 0 2.175399 -1.252307 0.457839 10 1 0 0.373207 -2.168814 -0.997100 11 6 0 -0.100694 1.482724 -0.333476 12 6 0 1.205841 1.030983 -0.275139 13 1 0 1.906050 1.461501 0.430426 14 1 0 1.656722 0.425195 -1.036393 15 1 0 -0.431310 2.281014 0.315864 16 1 0 -0.757230 1.155069 -1.130735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027968 4.2265099 2.5943907 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0272143119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988032 -0.004569 0.002271 0.154162 Ang= -17.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137255958684 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0065 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=3.58D-01 Max=3.51D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.56D-02 Max=2.31D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.70D-03 Max=4.62D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.60D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.41D-04 Max=3.63D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=6.37D-05 Max=3.85D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.05D-05 Max=7.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.13D-06 Max=1.43D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 23 RMS=3.16D-07 Max=2.17D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=4.18D-08 Max=2.04D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=5.02D-09 Max=2.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 53.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.008029313 0.020566586 -0.000970765 2 1 -0.000554928 0.002026050 0.000298729 3 6 -0.002307370 0.009069319 0.000754794 4 6 -0.002303459 0.006451698 0.003714409 5 1 0.000139778 -0.001043349 0.000484548 6 6 0.003889689 0.004223355 0.003917341 7 1 -0.002372150 0.018731914 0.009980759 8 1 -0.004733986 0.004263980 0.001721362 9 1 0.000297763 -0.000832455 0.000659085 10 1 0.000199300 -0.000642736 -0.000464876 11 6 0.002021925 -0.010065411 -0.002576222 12 6 -0.004077187 0.003523313 0.005105723 13 1 0.000576215 -0.001682861 -0.000935906 14 1 0.003146934 -0.016403045 -0.009405210 15 1 0.004128774 -0.009263849 -0.002569970 16 1 0.009978013 -0.028922509 -0.009713800 ------------------------------------------------------------------- Cartesian Forces: Max 0.028922509 RMS 0.007734527 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020372429 RMS 0.003599576 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14975 0.00334 0.00685 0.00992 0.01173 Eigenvalues --- 0.01454 0.01487 0.01865 0.01887 0.02094 Eigenvalues --- 0.02341 0.02515 0.02793 0.03163 0.03524 Eigenvalues --- 0.04710 0.04731 0.06190 0.06245 0.06840 Eigenvalues --- 0.07675 0.08125 0.08502 0.09147 0.10339 Eigenvalues --- 0.10870 0.11869 0.13032 0.20469 0.23040 Eigenvalues --- 0.24499 0.25494 0.26103 0.26792 0.27161 Eigenvalues --- 0.27445 0.27751 0.27971 0.38969 0.52037 Eigenvalues --- 0.54799 0.64804 Eigenvectors required to have negative eigenvalues: A30 R12 D33 D35 R15 1 0.32097 0.27036 -0.24030 -0.21935 -0.20990 A18 R2 A32 A23 R5 1 -0.20842 0.19010 0.18871 -0.18464 -0.17996 RFO step: Lambda0=3.078752858D-04 Lambda=-2.13528884D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.02428133 RMS(Int)= 0.00051236 Iteration 2 RMS(Cart)= 0.00043029 RMS(Int)= 0.00023012 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00023012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05972 0.00031 0.00000 -0.00016 -0.00016 2.05956 R2 2.66103 0.00008 0.00000 0.00123 0.00131 2.66233 R3 2.61044 0.00312 0.00000 -0.00169 -0.00221 2.60824 R4 4.12897 0.02037 0.00000 0.18153 0.18150 4.31047 R5 2.61645 0.00278 0.00000 -0.00018 0.00001 2.61646 R6 2.05613 0.00017 0.00000 0.00038 0.00038 2.05651 R7 2.04664 -0.00007 0.00000 -0.00156 -0.00156 2.04508 R8 2.04722 0.00189 0.00000 -0.00071 -0.00093 2.04628 R9 3.79190 0.01308 0.00000 0.12605 0.12621 3.91810 R10 2.05772 0.00014 0.00000 -0.00109 -0.00109 2.05662 R11 2.04251 -0.00007 0.00000 0.00086 0.00086 2.04337 R12 3.95158 0.01526 0.00000 0.11435 0.11438 4.06596 R13 3.86351 0.01049 0.00000 0.10236 0.10243 3.96594 R14 3.80922 0.00999 0.00000 0.09863 0.09877 3.90799 R15 2.61473 0.00252 0.00000 0.00011 0.00002 2.61475 R16 2.04249 -0.00033 0.00000 -0.00034 -0.00050 2.04200 R17 2.04756 0.00287 0.00000 -0.00360 -0.00355 2.04401 R18 2.04707 -0.00025 0.00000 -0.00051 -0.00051 2.04657 R19 2.02631 0.00233 0.00000 0.00498 0.00504 2.03135 A1 2.06895 -0.00055 0.00000 -0.00008 0.00013 2.06908 A2 2.08589 0.00024 0.00000 0.00378 0.00373 2.08963 A3 1.70882 0.00204 0.00000 0.01134 0.01158 1.72040 A4 2.12115 0.00018 0.00000 -0.00469 -0.00492 2.11624 A5 1.78023 -0.00146 0.00000 -0.01232 -0.01236 1.76787 A6 2.10321 -0.00007 0.00000 -0.00045 -0.00075 2.10245 A7 2.07528 -0.00036 0.00000 -0.00146 -0.00140 2.07388 A8 2.09887 0.00024 0.00000 0.00003 0.00012 2.09900 A9 2.10382 0.00009 0.00000 0.00617 0.00615 2.10997 A10 2.16805 0.00052 0.00000 -0.00884 -0.00921 2.15884 A11 1.99018 -0.00095 0.00000 -0.00329 -0.00330 1.98688 A12 1.66632 -0.00014 0.00000 -0.01776 -0.01766 1.64866 A13 1.89074 -0.00202 0.00000 0.00876 0.00904 1.89977 A14 2.11132 0.00027 0.00000 0.00250 0.00210 2.11342 A15 2.11327 -0.00019 0.00000 -0.00197 -0.00191 2.11135 A16 1.54229 0.00411 0.00000 0.01656 0.01668 1.55896 A17 2.00127 -0.00150 0.00000 -0.00899 -0.00898 1.99229 A18 1.97013 0.00123 0.00000 0.01975 0.01950 1.98964 A19 1.52097 -0.00162 0.00000 -0.01423 -0.01422 1.50675 A20 1.25644 0.00201 0.00000 -0.01154 -0.01183 1.24461 A21 1.53165 0.00107 0.00000 -0.01719 -0.01715 1.51450 A22 1.72398 0.00049 0.00000 -0.00348 -0.00350 1.72048 A23 1.84823 -0.00079 0.00000 0.02362 0.02395 1.87218 A24 2.09977 0.00072 0.00000 0.00572 0.00573 2.10550 A25 2.09954 0.00021 0.00000 -0.00141 -0.00195 2.09759 A26 2.07151 -0.00096 0.00000 -0.00866 -0.00849 2.06302 A27 2.10373 0.00106 0.00000 0.00171 0.00157 2.10530 A28 2.15504 -0.00195 0.00000 -0.01105 -0.01172 2.14332 A29 1.99889 0.00049 0.00000 -0.00069 -0.00088 1.99801 A30 1.28914 -0.00088 0.00000 -0.04846 -0.04845 1.24070 A31 1.65188 -0.00037 0.00000 -0.04234 -0.04203 1.60985 A32 1.28724 0.00076 0.00000 -0.02132 -0.02174 1.26550 D1 3.01532 -0.00063 0.00000 -0.01165 -0.01153 3.00379 D2 -0.01081 0.00133 0.00000 0.00688 0.00697 -0.00384 D3 0.00296 0.00054 0.00000 -0.00306 -0.00274 0.00021 D4 -3.02317 0.00250 0.00000 0.01547 0.01576 -3.00741 D5 1.16518 -0.00195 0.00000 -0.01749 -0.01771 1.14747 D6 -1.86095 0.00000 0.00000 0.00104 0.00079 -1.86016 D7 0.08840 0.00042 0.00000 -0.00974 -0.00961 0.07880 D8 2.99722 -0.00154 0.00000 -0.04245 -0.04221 2.95501 D9 3.09953 -0.00082 0.00000 -0.01870 -0.01876 3.08077 D10 -0.27484 -0.00278 0.00000 -0.05140 -0.05137 -0.32620 D11 3.05765 -0.00075 0.00000 -0.00108 -0.00096 3.05669 D12 -1.10473 -0.00107 0.00000 -0.00099 -0.00065 -1.10539 D13 0.47101 0.00583 0.00000 0.04307 0.04313 0.51414 D14 -3.04688 0.00100 0.00000 0.01445 0.01444 -3.03243 D15 -1.55151 0.00161 0.00000 0.00800 0.00803 -1.54348 D16 -2.78761 0.00381 0.00000 0.02419 0.02426 -2.76335 D17 -0.02231 -0.00102 0.00000 -0.00443 -0.00442 -0.02674 D18 1.47305 -0.00041 0.00000 -0.01088 -0.01083 1.46221 D19 1.51188 0.00292 0.00000 0.03983 0.03954 1.55142 D20 1.98411 0.00148 0.00000 0.02714 0.02707 2.01118 D21 -1.84900 0.00118 0.00000 0.01023 0.01021 -1.83878 D22 -1.37676 -0.00025 0.00000 -0.00246 -0.00226 -1.37902 D23 -0.01753 -0.00053 0.00000 -0.00758 -0.00736 -0.02489 D24 0.45470 -0.00197 0.00000 -0.02027 -0.01983 0.43487 D25 2.08458 -0.00061 0.00000 0.00653 0.00659 2.09116 D26 0.03277 0.00105 0.00000 0.01518 0.01521 0.04798 D27 1.89243 0.00123 0.00000 0.01315 0.01319 1.90561 D28 -0.25682 -0.00136 0.00000 -0.00244 -0.00277 -0.25959 D29 -2.27484 0.00083 0.00000 0.01083 0.01078 -2.26406 D30 -2.15097 0.00091 0.00000 0.00908 0.00957 -2.14140 D31 0.03205 0.00105 0.00000 0.01511 0.01525 0.04730 D32 -1.30186 -0.00097 0.00000 -0.00781 -0.00763 -1.30949 D33 2.09389 0.00089 0.00000 0.04132 0.04141 2.13530 D34 0.01575 -0.00006 0.00000 -0.00338 -0.00339 0.01236 D35 -2.87169 0.00180 0.00000 0.04575 0.04565 -2.82604 D36 2.98679 -0.00042 0.00000 -0.03393 -0.03393 2.95286 D37 0.09936 0.00144 0.00000 0.01520 0.01510 0.11447 D38 -0.58122 0.00155 0.00000 0.01218 0.01155 -0.56967 D39 -0.01714 -0.00053 0.00000 -0.00754 -0.00739 -0.02453 D40 1.34728 0.00170 0.00000 0.02427 0.02368 1.37095 D41 1.91136 -0.00038 0.00000 0.00455 0.00474 1.91610 D42 -1.96213 0.00151 0.00000 -0.00441 -0.00478 -1.96691 D43 -1.39805 -0.00057 0.00000 -0.02413 -0.02372 -1.42176 D44 -1.77906 0.00069 0.00000 -0.04014 -0.03980 -1.81886 D45 1.60288 0.00235 0.00000 0.00589 0.00604 1.60893 Item Value Threshold Converged? Maximum Force 0.020372 0.000450 NO RMS Force 0.003600 0.000300 NO Maximum Displacement 0.131048 0.001800 NO RMS Displacement 0.024350 0.001200 NO Predicted change in Energy=-9.054176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180253 1.632566 -0.069234 2 1 0 0.274459 2.062791 -0.961402 3 6 0 -1.552203 1.313710 -0.099717 4 6 0 0.616977 1.264329 0.995582 5 1 0 1.680807 1.462787 0.987938 6 6 0 -2.134725 0.618701 0.946545 7 1 0 0.230025 0.989446 1.968857 8 1 0 -1.751893 0.706220 1.961541 9 1 0 -3.160675 0.282185 0.888176 10 1 0 -2.116255 1.509376 -1.009587 11 6 0 0.329416 -0.732853 0.773750 12 6 0 -1.000067 -1.109772 0.844029 13 1 0 -1.397387 -1.566121 1.742229 14 1 0 -1.618352 -1.229190 -0.027162 15 1 0 0.993679 -0.898569 1.609778 16 1 0 0.762781 -0.441747 -0.173567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089872 0.000000 3 C 1.408845 2.154139 0.000000 4 C 1.380220 2.141179 2.430527 0.000000 5 H 2.147086 2.477448 3.414318 1.082210 0.000000 6 C 2.424807 3.395560 1.384570 2.826854 3.908002 7 H 2.176176 3.120971 2.749632 1.082846 1.814117 8 H 2.729875 3.806571 2.158172 2.618417 3.647427 9 H 3.409264 4.288548 2.151083 3.904715 4.984348 10 H 2.155817 2.454405 1.088257 3.398722 4.290683 11 C 2.562340 3.290805 2.914078 2.029935 2.587077 12 C 3.004423 3.866414 2.658717 2.876484 3.718313 13 H 3.872261 4.824281 3.422011 3.553392 4.383893 14 H 3.203052 3.910585 2.544794 3.501477 4.377398 15 H 3.256353 3.987216 3.781278 2.279752 2.536697 16 H 2.281002 2.670553 2.906240 2.073370 2.412284 6 7 8 9 10 6 C 0.000000 7 H 2.602809 0.000000 8 H 1.088318 2.002066 0.000000 9 H 1.081306 3.628351 1.821149 0.000000 10 H 2.149441 3.827073 3.099262 2.489642 0.000000 11 C 2.815768 2.098683 2.795287 3.636500 3.766854 12 C 2.070164 2.680500 2.260952 2.570548 3.397309 13 H 2.439309 3.038215 2.310262 2.693478 4.189027 14 H 2.151615 3.510403 2.778234 2.345390 2.951747 15 H 3.539618 2.068019 3.199571 4.378761 4.725565 16 H 3.282490 2.630992 3.492864 4.128544 3.576962 11 12 13 14 15 11 C 0.000000 12 C 1.383666 0.000000 13 H 2.148054 1.082996 0.000000 14 H 2.163703 1.074947 1.814688 0.000000 15 H 1.080579 2.146160 2.486034 3.100256 0.000000 16 H 1.081645 2.142286 3.098518 2.512229 1.855348 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371121 -0.316339 -0.262085 2 1 0 -2.179346 -0.351339 -0.992406 3 6 0 -0.407777 -1.344283 -0.274126 4 6 0 -1.218558 0.798656 0.536988 5 1 0 -1.933305 1.610433 0.500464 6 6 0 0.721600 -1.257231 0.522092 7 1 0 -0.552617 0.839905 1.389852 8 1 0 0.702752 -0.717769 1.467112 9 1 0 1.513560 -1.989557 0.446460 10 1 0 -0.501248 -2.142387 -1.008018 11 6 0 0.511793 1.420466 -0.323172 12 6 0 1.525653 0.480691 -0.264487 13 1 0 2.327089 0.578103 0.457380 14 1 0 1.727965 -0.208415 -1.064308 15 1 0 0.510641 2.271537 0.342656 16 1 0 -0.185029 1.417723 -1.150448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4123910 4.1342083 2.5635740 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 145.5864312944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979827 -0.003922 0.003247 0.199782 Ang= -23.06 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) = 0.128138455161 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0061 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=3.51D-01 Max=3.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.50D-02 Max=2.21D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.31D-03 Max=4.30D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.74D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.54D-04 Max=3.54D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.63D-05 Max=2.80D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=9.59D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=2.00D-06 Max=1.60D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 25 RMS=2.91D-07 Max=2.19D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=4.10D-08 Max=2.04D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=5.06D-09 Max=2.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 53.79 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. Calling FoFJK, ICntrl= 100127 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 -0.005607899 0.014949321 -0.000433220 2 1 -0.000450690 0.001654522 0.000344093 3 6 -0.001805570 0.005595130 0.000888298 4 6 -0.002332988 0.003902163 0.002620272 5 1 0.000168254 -0.001060540 0.000045895 6 6 0.002661329 0.003399620 0.002803538 7 1 -0.001677943 0.014795231 0.007795960 8 1 -0.003214125 0.002728569 0.001041994 9 1 0.000208864 -0.000685562 0.000384908 10 1 0.000133044 -0.000491448 -0.000291596 11 6 0.000591121 -0.005981613 -0.002110471 12 6 -0.003049126 0.004318356 0.003336412 13 1 0.000421282 -0.001333003 -0.000634941 14 1 0.002672856 -0.012218526 -0.006667417 15 1 0.003193979 -0.007294661 -0.002022888 16 1 0.008087613 -0.022277559 -0.007100836 ------------------------------------------------------------------- Cartesian Forces: Max 0.022277559 RMS 0.005798018 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014687165 RMS 0.002565849 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14841 0.00328 0.00644 0.00961 0.01109 Eigenvalues --- 0.01433 0.01475 0.01810 0.01856 0.01970 Eigenvalues --- 0.02280 0.02438 0.02713 0.03101 0.03325 Eigenvalues --- 0.04632 0.04687 0.06028 0.06211 0.06710 Eigenvalues --- 0.07624 0.08151 0.08482 0.09084 0.10362 Eigenvalues --- 0.10828 0.11834 0.12959 0.20653 0.23142 Eigenvalues --- 0.24479 0.25687 0.26126 0.26794 0.27288 Eigenvalues --- 0.27456 0.27736 0.27963 0.38916 0.52603 Eigenvalues --- 0.54919 0.64667 Eigenvectors required to have negative eigenvalues: A30 R12 D33 D35 R15 1 0.31958 0.28567 -0.24155 -0.22305 -0.20630 A18 R2 A32 A23 R5 1 -0.20102 0.18740 0.18480 -0.18211 -0.17799 RFO step: Lambda0=1.116608972D-04 Lambda=-1.48333228D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.02321514 RMS(Int)= 0.00048411 Iteration 2 RMS(Cart)= 0.00041211 RMS(Int)= 0.00021115 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00021115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00018 0.00000 -0.00017 -0.00017 2.05939 R2 2.66233 0.00020 0.00000 0.00215 0.00220 2.66453 R3 2.60824 0.00194 0.00000 -0.00178 -0.00220 2.60604 R4 4.31047 0.01469 0.00000 0.18126 0.18120 4.49167 R5 2.61646 0.00145 0.00000 -0.00191 -0.00181 2.61465 R6 2.05651 0.00009 0.00000 0.00052 0.00052 2.05703 R7 2.04508 -0.00003 0.00000 -0.00105 -0.00105 2.04403 R8 2.04628 0.00121 0.00000 0.00007 -0.00013 2.04615 R9 3.91810 0.00968 0.00000 0.12775 0.12785 4.04595 R10 2.05662 0.00006 0.00000 -0.00116 -0.00116 2.05546 R11 2.04337 -0.00001 0.00000 0.00076 0.00076 2.04413 R12 4.06596 0.01049 0.00000 0.10871 0.10876 4.17473 R13 3.96594 0.00776 0.00000 0.10418 0.10419 4.07012 R14 3.90799 0.00733 0.00000 0.09926 0.09948 4.00747 R15 2.61475 0.00139 0.00000 -0.00122 -0.00127 2.61348 R16 2.04200 -0.00016 0.00000 0.00013 -0.00005 2.04195 R17 2.04401 0.00177 0.00000 -0.00216 -0.00204 2.04198 R18 2.04657 -0.00012 0.00000 -0.00025 -0.00025 2.04632 R19 2.03135 0.00155 0.00000 0.00493 0.00495 2.03630 A1 2.06908 -0.00034 0.00000 -0.00086 -0.00070 2.06838 A2 2.08963 0.00018 0.00000 0.00325 0.00324 2.09286 A3 1.72040 0.00135 0.00000 0.00833 0.00860 1.72900 A4 2.11624 0.00006 0.00000 -0.00338 -0.00358 2.11265 A5 1.76787 -0.00098 0.00000 -0.00817 -0.00823 1.75963 A6 2.10245 0.00005 0.00000 0.00079 0.00047 2.10292 A7 2.07388 -0.00029 0.00000 -0.00231 -0.00221 2.07168 A8 2.09900 0.00008 0.00000 -0.00030 -0.00019 2.09881 A9 2.10997 0.00018 0.00000 0.00451 0.00449 2.11445 A10 2.15884 0.00009 0.00000 -0.00895 -0.00931 2.14953 A11 1.98688 -0.00058 0.00000 -0.00208 -0.00207 1.98481 A12 1.64866 -0.00039 0.00000 -0.02325 -0.02309 1.62557 A13 1.89977 -0.00097 0.00000 0.01428 0.01448 1.91426 A14 2.11342 0.00015 0.00000 0.00276 0.00253 2.11595 A15 2.11135 -0.00014 0.00000 -0.00099 -0.00087 2.11048 A16 1.55896 0.00256 0.00000 0.01220 0.01230 1.57126 A17 1.99229 -0.00098 0.00000 -0.00671 -0.00669 1.98560 A18 1.98964 0.00081 0.00000 0.00967 0.00953 1.99917 A19 1.50675 -0.00109 0.00000 -0.01047 -0.01049 1.49626 A20 1.24461 0.00093 0.00000 -0.01708 -0.01736 1.22725 A21 1.51450 0.00033 0.00000 -0.02122 -0.02119 1.49331 A22 1.72048 0.00022 0.00000 -0.00463 -0.00474 1.71574 A23 1.87218 -0.00002 0.00000 0.02895 0.02926 1.90145 A24 2.10550 0.00057 0.00000 0.00504 0.00492 2.11041 A25 2.09759 0.00004 0.00000 -0.00005 -0.00052 2.09707 A26 2.06302 -0.00071 0.00000 -0.01083 -0.01073 2.05229 A27 2.10530 0.00065 0.00000 0.00163 0.00154 2.10684 A28 2.14332 -0.00138 0.00000 -0.01125 -0.01183 2.13149 A29 1.99801 0.00027 0.00000 -0.00098 -0.00110 1.99690 A30 1.24070 -0.00117 0.00000 -0.04194 -0.04194 1.19875 A31 1.60985 -0.00090 0.00000 -0.04776 -0.04737 1.56248 A32 1.26550 0.00003 0.00000 -0.02704 -0.02744 1.23806 D1 3.00379 -0.00050 0.00000 -0.00948 -0.00939 2.99439 D2 -0.00384 0.00088 0.00000 0.00597 0.00604 0.00220 D3 0.00021 0.00031 0.00000 -0.00151 -0.00123 -0.00102 D4 -3.00741 0.00169 0.00000 0.01395 0.01420 -2.99321 D5 1.14747 -0.00137 0.00000 -0.01402 -0.01427 1.13319 D6 -1.86016 0.00001 0.00000 0.00144 0.00116 -1.85900 D7 0.07880 0.00003 0.00000 -0.01244 -0.01232 0.06648 D8 2.95501 -0.00153 0.00000 -0.04359 -0.04333 2.91168 D9 3.08077 -0.00083 0.00000 -0.02083 -0.02091 3.05986 D10 -0.32620 -0.00239 0.00000 -0.05198 -0.05192 -0.37812 D11 3.05669 -0.00037 0.00000 0.00101 0.00104 3.05774 D12 -1.10539 -0.00058 0.00000 0.00038 0.00061 -1.10478 D13 0.51414 0.00387 0.00000 0.03085 0.03089 0.54502 D14 -3.03243 0.00083 0.00000 0.01489 0.01488 -3.01755 D15 -1.54348 0.00111 0.00000 0.01008 0.01009 -1.53339 D16 -2.76335 0.00244 0.00000 0.01502 0.01506 -2.74830 D17 -0.02674 -0.00060 0.00000 -0.00094 -0.00095 -0.02768 D18 1.46221 -0.00032 0.00000 -0.00575 -0.00574 1.45647 D19 1.55142 0.00220 0.00000 0.03956 0.03932 1.59074 D20 2.01118 0.00122 0.00000 0.02727 0.02723 2.03842 D21 -1.83878 0.00084 0.00000 0.01139 0.01139 -1.82739 D22 -1.37902 -0.00015 0.00000 -0.00090 -0.00069 -1.37972 D23 -0.02489 -0.00042 0.00000 -0.00946 -0.00922 -0.03411 D24 0.43487 -0.00140 0.00000 -0.02175 -0.02131 0.41356 D25 2.09116 -0.00017 0.00000 0.01132 0.01137 2.10253 D26 0.04798 0.00088 0.00000 0.01969 0.01980 0.06778 D27 1.90561 0.00089 0.00000 0.00924 0.00910 1.91471 D28 -0.25959 -0.00087 0.00000 -0.00313 -0.00333 -0.26292 D29 -2.26406 0.00060 0.00000 0.00780 0.00770 -2.25636 D30 -2.14140 0.00074 0.00000 0.01034 0.01081 -2.13059 D31 0.04730 0.00089 0.00000 0.01977 0.02003 0.06733 D32 -1.30949 -0.00062 0.00000 -0.00460 -0.00447 -1.31396 D33 2.13530 0.00118 0.00000 0.03841 0.03846 2.17375 D34 0.01236 -0.00011 0.00000 -0.00193 -0.00194 0.01042 D35 -2.82604 0.00170 0.00000 0.04108 0.04098 -2.78506 D36 2.95286 -0.00077 0.00000 -0.03718 -0.03721 2.91565 D37 0.11447 0.00103 0.00000 0.00583 0.00571 0.12018 D38 -0.56967 0.00092 0.00000 0.00728 0.00668 -0.56298 D39 -0.02453 -0.00042 0.00000 -0.00952 -0.00938 -0.03390 D40 1.37095 0.00122 0.00000 0.02285 0.02235 1.39330 D41 1.91610 -0.00013 0.00000 0.00606 0.00629 1.92238 D42 -1.96691 0.00071 0.00000 -0.00977 -0.01003 -1.97694 D43 -1.42176 -0.00063 0.00000 -0.02657 -0.02609 -1.44786 D44 -1.81886 -0.00023 0.00000 -0.03931 -0.03906 -1.85792 D45 1.60893 0.00139 0.00000 0.00073 0.00080 1.60973 Item Value Threshold Converged? Maximum Force 0.014687 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.132513 0.001800 NO RMS Displacement 0.023261 0.001200 NO Predicted change in Energy=-6.449981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185331 1.655360 -0.065573 2 1 0 0.263031 2.089942 -0.958734 3 6 0 -1.557725 1.332803 -0.090292 4 6 0 0.615703 1.275201 0.990655 5 1 0 1.682133 1.455549 0.977312 6 6 0 -2.130959 0.623353 0.950125 7 1 0 0.226900 1.034415 1.972114 8 1 0 -1.761635 0.718763 1.968748 9 1 0 -3.152594 0.273399 0.887819 10 1 0 -2.123780 1.525959 -0.999785 11 6 0 0.332281 -0.752964 0.774994 12 6 0 -1.000990 -1.114914 0.838647 13 1 0 -1.412009 -1.555905 1.738193 14 1 0 -1.594505 -1.273805 -0.046587 15 1 0 0.991373 -0.911428 1.616468 16 1 0 0.784440 -0.511870 -0.176347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089783 0.000000 3 C 1.410007 2.154670 0.000000 4 C 1.379056 2.142031 2.428077 0.000000 5 H 2.148245 2.482857 3.413434 1.081655 0.000000 6 C 2.425314 3.394969 1.383613 2.823243 3.902943 7 H 2.169718 3.115335 2.743619 1.082778 1.812372 8 H 2.738687 3.814387 2.158302 2.630214 3.658598 9 H 3.409314 4.286733 2.150034 3.900545 4.977959 10 H 2.155708 2.452881 1.088533 3.395512 4.289387 11 C 2.602787 3.330574 2.944702 2.059196 2.596259 12 C 3.026108 3.885798 2.676603 2.889542 3.718287 13 H 3.882079 4.834395 3.421875 3.561684 4.384235 14 H 3.250560 3.949335 2.607234 3.529635 4.385670 15 H 3.286685 4.021240 3.800988 2.305237 2.547205 16 H 2.376891 2.766482 2.982610 2.141025 2.451024 6 7 8 9 10 6 C 0.000000 7 H 2.602486 0.000000 8 H 1.087702 2.013434 0.000000 9 H 1.081706 3.629852 1.817010 0.000000 10 H 2.148697 3.820929 3.097564 2.488054 0.000000 11 C 2.827096 2.153816 2.824095 3.634626 3.791513 12 C 2.076255 2.722513 2.284312 2.561100 3.408035 13 H 2.426337 3.074167 2.312901 2.664419 4.183424 14 H 2.209170 3.566589 2.838985 2.386335 3.004563 15 H 3.542390 2.120663 3.218801 4.371180 4.742343 16 H 3.325241 2.705132 3.549421 4.153232 3.645346 11 12 13 14 15 11 C 0.000000 12 C 1.382993 0.000000 13 H 2.148259 1.082864 0.000000 14 H 2.158420 1.077565 1.816130 0.000000 15 H 1.080551 2.148470 2.491268 3.095777 0.000000 16 H 1.080567 2.140475 3.095135 2.501353 1.848419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419034 0.039978 -0.267559 2 1 0 -2.203700 0.211890 -1.004018 3 6 0 -0.746552 -1.199291 -0.277457 4 6 0 -0.986730 1.077385 0.531625 5 1 0 -1.454569 2.051545 0.485629 6 6 0 0.367524 -1.399814 0.518161 7 1 0 -0.370038 0.931353 1.409562 8 1 0 0.475186 -0.894890 1.475530 9 1 0 0.955666 -2.303696 0.433451 10 1 0 -1.030833 -1.942348 -1.020395 11 6 0 0.883430 1.252896 -0.312168 12 6 0 1.606840 0.075564 -0.255267 13 1 0 2.388763 -0.058029 0.481851 14 1 0 1.659161 -0.605675 -1.088528 15 1 0 1.089979 2.064961 0.370092 16 1 0 0.257513 1.464581 -1.167177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4132951 4.0579612 2.5356055 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 145.1856924903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991572 -0.003085 0.003885 0.129462 Ang= -14.89 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) = 0.121639473290 A.U. after 15 cycles NFock= 14 Conv=0.17D-08 -V/T= 1.0058 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=3.49D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.35D-02 Max=2.26D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.26D-03 Max=4.14D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.77D-03 Max=1.45D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.55D-04 Max=2.84D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.93D-05 Max=2.69D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.03D-05 Max=7.72D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=2.10D-06 Max=1.53D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 22 RMS=2.76D-07 Max=2.05D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=4.04D-08 Max=1.91D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.91D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 53.90 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. Calling FoFJK, ICntrl= 100127 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 -0.003888372 0.010512966 -0.000197219 2 1 -0.000337561 0.001261035 0.000309587 3 6 -0.001207985 0.003215262 0.000695746 4 6 -0.002177472 0.002374877 0.001908587 5 1 0.000160446 -0.000958803 -0.000205218 6 6 0.001409496 0.002750596 0.001968653 7 1 -0.001009337 0.011056337 0.005850581 8 1 -0.001974773 0.001562275 0.000597789 9 1 0.000148809 -0.000512819 0.000189863 10 1 0.000088537 -0.000341343 -0.000176508 11 6 -0.000222959 -0.003139728 -0.001666528 12 6 -0.001969149 0.003586087 0.001902951 13 1 0.000263627 -0.000947285 -0.000408296 14 1 0.001993968 -0.008462747 -0.004330626 15 1 0.002337269 -0.005440118 -0.001481431 16 1 0.006385456 -0.016516593 -0.004957932 ------------------------------------------------------------------- Cartesian Forces: Max 0.016516593 RMS 0.004175318 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010249581 RMS 0.001777164 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14547 0.00321 0.00638 0.00920 0.01057 Eigenvalues --- 0.01398 0.01477 0.01733 0.01826 0.01837 Eigenvalues --- 0.02215 0.02374 0.02696 0.03013 0.03235 Eigenvalues --- 0.04547 0.04681 0.05839 0.06179 0.06618 Eigenvalues --- 0.07581 0.08169 0.08455 0.09047 0.10370 Eigenvalues --- 0.10803 0.11799 0.12901 0.20788 0.23237 Eigenvalues --- 0.24439 0.25835 0.26146 0.26791 0.27397 Eigenvalues --- 0.27472 0.27707 0.27953 0.38875 0.53179 Eigenvalues --- 0.55243 0.64610 Eigenvectors required to have negative eigenvalues: A30 R12 D33 D35 R15 1 0.31726 0.29938 -0.24076 -0.22619 -0.20189 A18 R2 A32 A23 D44 1 -0.19367 0.18482 0.18102 -0.17953 0.17586 RFO step: Lambda0=4.352426669D-05 Lambda=-9.68649411D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.02250817 RMS(Int)= 0.00048219 Iteration 2 RMS(Cart)= 0.00041656 RMS(Int)= 0.00020896 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00020896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 0.00011 0.00000 -0.00017 -0.00017 2.05922 R2 2.66453 0.00023 0.00000 0.00187 0.00187 2.66640 R3 2.60604 0.00127 0.00000 -0.00090 -0.00122 2.60482 R4 4.49167 0.01025 0.00000 0.18274 0.18264 4.67431 R5 2.61465 0.00075 0.00000 -0.00252 -0.00250 2.61214 R6 2.05703 0.00004 0.00000 0.00059 0.00059 2.05762 R7 2.04403 0.00000 0.00000 -0.00051 -0.00051 2.04352 R8 2.04615 0.00081 0.00000 0.00083 0.00065 2.04681 R9 4.04595 0.00690 0.00000 0.12805 0.12811 4.17407 R10 2.05546 0.00003 0.00000 -0.00122 -0.00122 2.05424 R11 2.04413 0.00001 0.00000 0.00044 0.00044 2.04457 R12 4.17473 0.00697 0.00000 0.10036 0.10043 4.27515 R13 4.07012 0.00553 0.00000 0.10351 0.10347 4.17359 R14 4.00747 0.00518 0.00000 0.09827 0.09859 4.10606 R15 2.61348 0.00077 0.00000 -0.00134 -0.00134 2.61214 R16 2.04195 -0.00006 0.00000 0.00065 0.00044 2.04238 R17 2.04198 0.00112 0.00000 -0.00070 -0.00049 2.04149 R18 2.04632 -0.00005 0.00000 -0.00012 -0.00012 2.04619 R19 2.03630 0.00100 0.00000 0.00421 0.00419 2.04049 A1 2.06838 -0.00022 0.00000 -0.00100 -0.00089 2.06749 A2 2.09286 0.00012 0.00000 0.00253 0.00256 2.09542 A3 1.72900 0.00084 0.00000 0.00518 0.00548 1.73448 A4 2.11265 0.00003 0.00000 -0.00259 -0.00279 2.10987 A5 1.75963 -0.00059 0.00000 -0.00365 -0.00374 1.75589 A6 2.10292 0.00009 0.00000 0.00120 0.00086 2.10378 A7 2.07168 -0.00021 0.00000 -0.00238 -0.00224 2.06944 A8 2.09881 0.00001 0.00000 -0.00044 -0.00031 2.09850 A9 2.11445 0.00015 0.00000 0.00227 0.00222 2.11667 A10 2.14953 -0.00007 0.00000 -0.00829 -0.00868 2.14085 A11 1.98481 -0.00033 0.00000 -0.00142 -0.00137 1.98344 A12 1.62557 -0.00049 0.00000 -0.02874 -0.02851 1.59706 A13 1.91426 -0.00036 0.00000 0.02025 0.02035 1.93460 A14 2.11595 0.00009 0.00000 0.00300 0.00286 2.11881 A15 2.11048 -0.00007 0.00000 -0.00015 -0.00002 2.11046 A16 1.57126 0.00153 0.00000 0.00835 0.00840 1.57967 A17 1.98560 -0.00058 0.00000 -0.00431 -0.00430 1.98130 A18 1.99917 0.00041 0.00000 0.00112 0.00108 2.00025 A19 1.49626 -0.00067 0.00000 -0.00696 -0.00698 1.48927 A20 1.22725 0.00030 0.00000 -0.02341 -0.02367 1.20358 A21 1.49331 -0.00005 0.00000 -0.02530 -0.02529 1.46802 A22 1.71574 0.00007 0.00000 -0.00512 -0.00531 1.71043 A23 1.90145 0.00034 0.00000 0.03554 0.03581 1.93725 A24 2.11041 0.00041 0.00000 0.00338 0.00307 2.11349 A25 2.09707 -0.00001 0.00000 0.00119 0.00076 2.09783 A26 2.05229 -0.00053 0.00000 -0.01284 -0.01281 2.03947 A27 2.10684 0.00038 0.00000 0.00123 0.00120 2.10804 A28 2.13149 -0.00091 0.00000 -0.00953 -0.00999 2.12149 A29 1.99690 0.00013 0.00000 -0.00138 -0.00141 1.99549 A30 1.19875 -0.00098 0.00000 -0.03462 -0.03458 1.16418 A31 1.56248 -0.00101 0.00000 -0.05397 -0.05350 1.50897 A32 1.23806 -0.00033 0.00000 -0.03396 -0.03432 1.20374 D1 2.99439 -0.00034 0.00000 -0.00817 -0.00811 2.98628 D2 0.00220 0.00056 0.00000 0.00416 0.00422 0.00642 D3 -0.00102 0.00020 0.00000 -0.00008 0.00013 -0.00088 D4 -2.99321 0.00110 0.00000 0.01225 0.01246 -2.98075 D5 1.13319 -0.00090 0.00000 -0.01171 -0.01199 1.12120 D6 -1.85900 0.00000 0.00000 0.00063 0.00033 -1.85866 D7 0.06648 -0.00015 0.00000 -0.01381 -0.01369 0.05279 D8 2.91168 -0.00128 0.00000 -0.04534 -0.04508 2.86660 D9 3.05986 -0.00073 0.00000 -0.02230 -0.02236 3.03750 D10 -0.37812 -0.00185 0.00000 -0.05384 -0.05375 -0.43188 D11 3.05774 -0.00016 0.00000 0.00212 0.00204 3.05978 D12 -1.10478 -0.00030 0.00000 0.00162 0.00171 -1.10307 D13 0.54502 0.00236 0.00000 0.01983 0.01984 0.56486 D14 -3.01755 0.00063 0.00000 0.01474 0.01474 -3.00281 D15 -1.53339 0.00077 0.00000 0.01166 0.01164 -1.52175 D16 -2.74830 0.00142 0.00000 0.00715 0.00714 -2.74116 D17 -0.02768 -0.00031 0.00000 0.00206 0.00204 -0.02564 D18 1.45647 -0.00016 0.00000 -0.00103 -0.00106 1.45542 D19 1.59074 0.00157 0.00000 0.04090 0.04075 1.63149 D20 2.03842 0.00092 0.00000 0.02893 0.02896 2.06738 D21 -1.82739 0.00059 0.00000 0.01217 0.01221 -1.81518 D22 -1.37972 -0.00006 0.00000 0.00019 0.00042 -1.37929 D23 -0.03411 -0.00034 0.00000 -0.01187 -0.01161 -0.04572 D24 0.41356 -0.00099 0.00000 -0.02384 -0.02340 0.39017 D25 2.10253 0.00008 0.00000 0.01661 0.01662 2.11915 D26 0.06778 0.00074 0.00000 0.02558 0.02579 0.09357 D27 1.91471 0.00054 0.00000 0.00516 0.00495 1.91966 D28 -0.26292 -0.00054 0.00000 -0.00327 -0.00340 -0.26632 D29 -2.25636 0.00036 0.00000 0.00460 0.00448 -2.25188 D30 -2.13059 0.00059 0.00000 0.01204 0.01250 -2.11809 D31 0.06733 0.00076 0.00000 0.02594 0.02635 0.09368 D32 -1.31396 -0.00034 0.00000 -0.00068 -0.00061 -1.31457 D33 2.17375 0.00105 0.00000 0.03340 0.03343 2.20718 D34 0.01042 -0.00008 0.00000 0.00093 0.00092 0.01133 D35 -2.78506 0.00131 0.00000 0.03502 0.03495 -2.75010 D36 2.91565 -0.00082 0.00000 -0.04186 -0.04193 2.87372 D37 0.12018 0.00057 0.00000 -0.00777 -0.00789 0.11229 D38 -0.56298 0.00047 0.00000 0.00182 0.00121 -0.56177 D39 -0.03390 -0.00035 0.00000 -0.01210 -0.01198 -0.04588 D40 1.39330 0.00082 0.00000 0.02309 0.02269 1.41600 D41 1.92238 0.00000 0.00000 0.00918 0.00950 1.93188 D42 -1.97694 0.00024 0.00000 -0.01622 -0.01636 -1.99330 D43 -1.44786 -0.00058 0.00000 -0.03013 -0.02956 -1.47741 D44 -1.85792 -0.00051 0.00000 -0.03664 -0.03653 -1.89445 D45 1.60973 0.00074 0.00000 -0.00514 -0.00515 1.60458 Item Value Threshold Converged? Maximum Force 0.010250 0.000450 NO RMS Force 0.001777 0.000300 NO Maximum Displacement 0.134809 0.001800 NO RMS Displacement 0.022541 0.001200 NO Predicted change in Energy=-4.380478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191914 1.674836 -0.061215 2 1 0 0.251239 2.112344 -0.955436 3 6 0 -1.564964 1.350410 -0.081045 4 6 0 0.612689 1.282953 0.987147 5 1 0 1.681778 1.444048 0.965022 6 6 0 -2.131422 0.629874 0.953687 7 1 0 0.224473 1.079576 1.977644 8 1 0 -1.770980 0.726259 1.974710 9 1 0 -3.148856 0.267904 0.887338 10 1 0 -2.132354 1.542594 -0.990287 11 6 0 0.337716 -0.769553 0.775279 12 6 0 -0.998830 -1.117690 0.831411 13 1 0 -1.423386 -1.542730 1.732270 14 1 0 -1.570409 -1.311158 -0.064019 15 1 0 0.990444 -0.922601 1.622990 16 1 0 0.811111 -0.583208 -0.177738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089692 0.000000 3 C 1.410996 2.154924 0.000000 4 C 1.378413 2.142933 2.426470 0.000000 5 H 2.148755 2.486206 3.412383 1.081385 0.000000 6 C 2.425627 3.394045 1.382288 2.820953 3.899168 7 H 2.164407 3.109707 2.741101 1.083124 1.811624 8 H 2.745585 3.820517 2.158271 2.639520 3.668273 9 H 3.409210 4.284672 2.149022 3.897371 4.972361 10 H 2.155451 2.450989 1.088846 3.393069 4.287254 11 C 2.637284 3.362764 2.974512 2.081654 2.596640 12 C 3.040740 3.897258 2.691580 2.895572 3.710259 13 H 3.884050 4.836083 3.417370 3.561642 4.376250 14 H 3.288832 3.979119 2.661628 3.549687 4.384838 15 H 3.313789 4.050382 3.821050 2.326256 2.551842 16 H 2.473540 2.860817 3.064957 2.208821 2.484699 6 7 8 9 10 6 C 0.000000 7 H 2.607865 0.000000 8 H 1.087058 2.026493 0.000000 9 H 1.081940 3.636884 1.814114 0.000000 10 H 2.147579 3.818066 3.096481 2.486681 0.000000 11 C 2.843742 2.208571 2.850033 3.639375 3.816345 12 C 2.086072 2.763748 2.302932 2.558439 3.417685 13 H 2.414066 3.106789 2.308227 2.639991 4.175425 14 H 2.262314 3.620165 2.889241 2.426934 3.052483 15 H 3.550238 2.172833 3.235415 4.369472 4.760070 16 H 3.377898 2.784720 3.607621 4.188092 3.720653 11 12 13 14 15 11 C 0.000000 12 C 1.382283 0.000000 13 H 2.148281 1.082798 0.000000 14 H 2.153763 1.079781 1.817112 0.000000 15 H 1.080784 2.149853 2.494609 3.091107 0.000000 16 H 1.080310 2.140080 3.092214 2.492886 1.841187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400592 0.282371 -0.272522 2 1 0 -2.137388 0.587641 -1.015065 3 6 0 -0.951199 -1.055117 -0.281581 4 6 0 -0.794730 1.227001 0.527871 5 1 0 -1.069697 2.271265 0.470420 6 6 0 0.109744 -1.444986 0.514108 7 1 0 -0.255577 0.968853 1.431105 8 1 0 0.293788 -0.981146 1.479859 9 1 0 0.541765 -2.432461 0.420047 10 1 0 -1.351187 -1.733760 -1.033272 11 6 0 1.110049 1.089324 -0.300466 12 6 0 1.601276 -0.201674 -0.248259 13 1 0 2.326314 -0.488738 0.502984 14 1 0 1.570538 -0.853153 -1.108816 15 1 0 1.444857 1.842612 0.398500 16 1 0 0.589297 1.437368 -1.180666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4087350 3.9953034 2.5111085 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 144.8276069176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996160 -0.002603 0.004009 0.087422 Ang= -10.05 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) = 0.117221787927 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0056 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=3.51D-01 Max=3.89D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.33D-02 Max=2.28D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.76D-03 Max=4.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.56D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.14D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.83D-05 Max=3.07D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.01D-05 Max=8.36D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=2.04D-06 Max=1.42D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 21 RMS=2.48D-07 Max=1.90D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.77D-08 Max=1.78D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.63D-09 Max=2.10D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.01 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. Calling FoFJK, ICntrl= 100127 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 -0.002571801 0.006982293 -0.000102878 2 1 -0.000219208 0.000869194 0.000236031 3 6 -0.000699882 0.001636508 0.000414600 4 6 -0.001827675 0.001407631 0.001316324 5 1 0.000127535 -0.000754271 -0.000289272 6 6 0.000457896 0.002063030 0.001301754 7 1 -0.000453456 0.007587752 0.004088684 8 1 -0.001057068 0.000760119 0.000315011 9 1 0.000101329 -0.000340813 0.000066679 10 1 0.000051923 -0.000199324 -0.000093232 11 6 -0.000640834 -0.001251114 -0.001246312 12 6 -0.001007162 0.002267020 0.000920993 13 1 0.000132718 -0.000582590 -0.000243621 14 1 0.001282838 -0.005252890 -0.002535380 15 1 0.001581586 -0.003724949 -0.000976090 16 1 0.004741261 -0.011467595 -0.003173291 ------------------------------------------------------------------- Cartesian Forces: Max 0.011467595 RMS 0.002805991 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006730766 RMS 0.001157448 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14227 0.00307 0.00658 0.00867 0.01024 Eigenvalues --- 0.01359 0.01481 0.01559 0.01782 0.01815 Eigenvalues --- 0.02179 0.02336 0.02681 0.02959 0.03180 Eigenvalues --- 0.04452 0.04720 0.05664 0.06132 0.06552 Eigenvalues --- 0.07529 0.08161 0.08425 0.09017 0.10365 Eigenvalues --- 0.10789 0.11760 0.12856 0.20843 0.23318 Eigenvalues --- 0.24399 0.25940 0.26162 0.26783 0.27450 Eigenvalues --- 0.27522 0.27670 0.27942 0.38844 0.53643 Eigenvalues --- 0.55618 0.64587 Eigenvectors required to have negative eigenvalues: A30 R12 D33 D35 R15 1 0.31394 0.31117 -0.23766 -0.22861 -0.19774 A18 R2 A32 D36 A23 1 -0.18650 0.18254 0.17716 0.17705 -0.17666 RFO step: Lambda0=1.828804464D-05 Lambda=-5.63083772D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.02254576 RMS(Int)= 0.00053112 Iteration 2 RMS(Cart)= 0.00045692 RMS(Int)= 0.00023253 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00007 0.00000 -0.00015 -0.00015 2.05907 R2 2.66640 0.00022 0.00000 0.00108 0.00104 2.66744 R3 2.60482 0.00084 0.00000 0.00029 0.00006 2.60489 R4 4.67431 0.00673 0.00000 0.18742 0.18723 4.86155 R5 2.61214 0.00038 0.00000 -0.00252 -0.00257 2.60957 R6 2.05762 0.00002 0.00000 0.00063 0.00063 2.05825 R7 2.04352 0.00002 0.00000 0.00001 0.00001 2.04354 R8 2.04681 0.00056 0.00000 0.00157 0.00141 2.04821 R9 4.17407 0.00459 0.00000 0.12684 0.12689 4.30096 R10 2.05424 0.00001 0.00000 -0.00125 -0.00125 2.05299 R11 2.04457 0.00001 0.00000 0.00009 0.00009 2.04466 R12 4.27515 0.00432 0.00000 0.09046 0.09054 4.36570 R13 4.17359 0.00368 0.00000 0.09981 0.09972 4.27331 R14 4.10606 0.00341 0.00000 0.09389 0.09430 4.20036 R15 2.61214 0.00041 0.00000 -0.00098 -0.00094 2.61120 R16 2.04238 0.00002 0.00000 0.00120 0.00097 2.04336 R17 2.04149 0.00073 0.00000 0.00079 0.00109 2.04258 R18 2.04619 -0.00003 0.00000 -0.00011 -0.00011 2.04608 R19 2.04049 0.00060 0.00000 0.00322 0.00317 2.04366 A1 2.06749 -0.00014 0.00000 -0.00083 -0.00076 2.06673 A2 2.09542 0.00007 0.00000 0.00160 0.00169 2.09711 A3 1.73448 0.00048 0.00000 0.00319 0.00352 1.73800 A4 2.10987 0.00002 0.00000 -0.00200 -0.00221 2.10766 A5 1.75589 -0.00031 0.00000 0.00055 0.00040 1.75629 A6 2.10378 0.00009 0.00000 0.00133 0.00099 2.10478 A7 2.06944 -0.00015 0.00000 -0.00210 -0.00194 2.06750 A8 2.09850 -0.00002 0.00000 -0.00054 -0.00040 2.09810 A9 2.11667 0.00009 0.00000 -0.00006 -0.00013 2.11654 A10 2.14085 -0.00010 0.00000 -0.00745 -0.00794 2.13291 A11 1.98344 -0.00018 0.00000 -0.00129 -0.00118 1.98225 A12 1.59706 -0.00045 0.00000 -0.03360 -0.03328 1.56378 A13 1.93460 -0.00006 0.00000 0.02474 0.02467 1.95928 A14 2.11881 0.00005 0.00000 0.00314 0.00303 2.12184 A15 2.11046 -0.00002 0.00000 0.00040 0.00051 2.11098 A16 1.57967 0.00085 0.00000 0.00467 0.00467 1.58434 A17 1.98130 -0.00031 0.00000 -0.00217 -0.00218 1.97912 A18 2.00025 0.00011 0.00000 -0.00532 -0.00529 1.99496 A19 1.48927 -0.00036 0.00000 -0.00343 -0.00345 1.48582 A20 1.20358 0.00000 0.00000 -0.02878 -0.02902 1.17456 A21 1.46802 -0.00018 0.00000 -0.02755 -0.02757 1.44045 A22 1.71043 0.00002 0.00000 -0.00389 -0.00421 1.70622 A23 1.93725 0.00043 0.00000 0.04180 0.04199 1.97924 A24 2.11349 0.00028 0.00000 0.00130 0.00079 2.11427 A25 2.09783 -0.00002 0.00000 0.00202 0.00153 2.09936 A26 2.03947 -0.00040 0.00000 -0.01508 -0.01512 2.02435 A27 2.10804 0.00021 0.00000 0.00096 0.00098 2.10902 A28 2.12149 -0.00053 0.00000 -0.00706 -0.00740 2.11409 A29 1.99549 0.00004 0.00000 -0.00136 -0.00130 1.99419 A30 1.16418 -0.00062 0.00000 -0.02743 -0.02733 1.13685 A31 1.50897 -0.00087 0.00000 -0.06039 -0.05986 1.44911 A32 1.20374 -0.00041 0.00000 -0.04053 -0.04087 1.16287 D1 2.98628 -0.00021 0.00000 -0.00768 -0.00766 2.97862 D2 0.00642 0.00032 0.00000 0.00153 0.00157 0.00798 D3 -0.00088 0.00013 0.00000 0.00118 0.00134 0.00045 D4 -2.98075 0.00067 0.00000 0.01039 0.01057 -2.97018 D5 1.12120 -0.00054 0.00000 -0.01153 -0.01184 1.10936 D6 -1.85866 -0.00001 0.00000 -0.00232 -0.00261 -1.86128 D7 0.05279 -0.00020 0.00000 -0.01405 -0.01393 0.03886 D8 2.86660 -0.00093 0.00000 -0.04749 -0.04722 2.81938 D9 3.03750 -0.00056 0.00000 -0.02328 -0.02331 3.01419 D10 -0.43188 -0.00130 0.00000 -0.05671 -0.05660 -0.48847 D11 3.05978 -0.00005 0.00000 0.00334 0.00314 3.06292 D12 -1.10307 -0.00014 0.00000 0.00365 0.00359 -1.09948 D13 0.56486 0.00128 0.00000 0.01087 0.01085 0.57571 D14 -3.00281 0.00043 0.00000 0.01418 0.01418 -2.98863 D15 -1.52175 0.00052 0.00000 0.01297 0.01293 -1.50882 D16 -2.74116 0.00072 0.00000 0.00136 0.00132 -2.73983 D17 -0.02564 -0.00012 0.00000 0.00467 0.00465 -0.02099 D18 1.45542 -0.00003 0.00000 0.00346 0.00340 1.45882 D19 1.63149 0.00104 0.00000 0.04325 0.04323 1.67472 D20 2.06738 0.00063 0.00000 0.03131 0.03140 2.09879 D21 -1.81518 0.00039 0.00000 0.01246 0.01259 -1.80259 D22 -1.37929 -0.00001 0.00000 0.00051 0.00076 -1.37853 D23 -0.04572 -0.00026 0.00000 -0.01523 -0.01492 -0.06064 D24 0.39017 -0.00067 0.00000 -0.02718 -0.02674 0.36342 D25 2.11915 0.00020 0.00000 0.02312 0.02311 2.14226 D26 0.09357 0.00061 0.00000 0.03388 0.03419 0.12776 D27 1.91966 0.00025 0.00000 0.00265 0.00242 1.92209 D28 -0.26632 -0.00032 0.00000 -0.00182 -0.00192 -0.26825 D29 -2.25188 0.00017 0.00000 0.00276 0.00264 -2.24924 D30 -2.11809 0.00045 0.00000 0.01534 0.01579 -2.10230 D31 0.09368 0.00063 0.00000 0.03473 0.03536 0.12904 D32 -1.31457 -0.00015 0.00000 0.00263 0.00264 -1.31193 D33 2.20718 0.00072 0.00000 0.02636 0.02636 2.23354 D34 0.01133 -0.00003 0.00000 0.00382 0.00380 0.01513 D35 -2.75010 0.00084 0.00000 0.02755 0.02752 -2.72259 D36 2.87372 -0.00069 0.00000 -0.04811 -0.04819 2.82553 D37 0.11229 0.00018 0.00000 -0.02438 -0.02448 0.08781 D38 -0.56177 0.00017 0.00000 -0.00492 -0.00557 -0.56735 D39 -0.04588 -0.00028 0.00000 -0.01582 -0.01574 -0.06163 D40 1.41600 0.00053 0.00000 0.02463 0.02432 1.44032 D41 1.93188 0.00008 0.00000 0.01373 0.01415 1.94604 D42 -1.99330 0.00000 0.00000 -0.02275 -0.02278 -2.01608 D43 -1.47741 -0.00045 0.00000 -0.03364 -0.03294 -1.51035 D44 -1.89445 -0.00046 0.00000 -0.03321 -0.03324 -1.92769 D45 1.60458 0.00031 0.00000 -0.01147 -0.01155 1.59302 Item Value Threshold Converged? Maximum Force 0.006731 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.139012 0.001800 NO RMS Displacement 0.022585 0.001200 NO Predicted change in Energy=-2.725985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200335 1.691544 -0.056665 2 1 0 0.238701 2.130699 -0.952010 3 6 0 -1.573962 1.366924 -0.072024 4 6 0 0.608009 1.287346 0.984160 5 1 0 1.679600 1.428577 0.950144 6 6 0 -2.135316 0.637428 0.957379 7 1 0 0.223748 1.124695 1.984489 8 1 0 -1.779159 0.729123 1.979634 9 1 0 -3.148778 0.265033 0.887293 10 1 0 -2.142836 1.560218 -0.980499 11 6 0 0.345719 -0.782484 0.775587 12 6 0 -0.993723 -1.118754 0.821985 13 1 0 -1.432443 -1.527521 1.723515 14 1 0 -1.546098 -1.340405 -0.080958 15 1 0 0.989677 -0.931794 1.631293 16 1 0 0.843530 -0.656770 -0.175568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089611 0.000000 3 C 1.411546 2.154872 0.000000 4 C 1.378446 2.143919 2.425460 0.000000 5 H 2.148714 2.487439 3.410908 1.081392 0.000000 6 C 2.425613 3.392873 1.380925 2.819387 3.896094 7 H 2.160435 3.104078 2.742204 1.083868 1.811552 8 H 2.750537 3.825012 2.158286 2.645969 3.675880 9 H 3.408710 4.282378 2.148138 3.894606 4.966992 10 H 2.155000 2.449077 1.089177 3.391385 4.284358 11 C 2.666764 3.388610 3.003926 2.096782 2.588145 12 C 3.049469 3.901906 2.704538 2.895024 3.694857 13 H 3.879370 4.830500 3.409077 3.554373 4.361356 14 H 3.317285 3.999100 2.707488 3.560861 4.374421 15 H 3.338747 4.076307 3.841567 2.342869 2.551726 16 H 2.572619 2.956123 3.154414 2.275968 2.512949 6 7 8 9 10 6 C 0.000000 7 H 2.618695 0.000000 8 H 1.086398 2.041601 0.000000 9 H 1.081986 3.649217 1.812303 0.000000 10 H 2.146385 3.818580 3.096025 2.485572 0.000000 11 C 2.864391 2.261338 2.872245 3.649832 3.842524 12 C 2.098986 2.804766 2.317695 2.561912 3.427287 13 H 2.401667 3.137726 2.297445 2.618840 4.165391 14 H 2.310227 3.670851 2.929728 2.466480 3.094977 15 H 3.561208 2.222733 3.247528 4.371811 4.779562 16 H 3.439774 2.867681 3.666619 4.232956 3.805434 11 12 13 14 15 11 C 0.000000 12 C 1.381787 0.000000 13 H 2.148373 1.082739 0.000000 14 H 2.150329 1.081459 1.817706 0.000000 15 H 1.081299 2.150304 2.496009 3.086895 0.000000 16 H 1.080886 2.141036 3.089462 2.487293 1.833506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350271 0.486571 -0.276928 2 1 0 -2.026003 0.899434 -1.025381 3 6 0 -1.106802 -0.903791 -0.285840 4 6 0 -0.608072 1.327141 0.524757 5 1 0 -0.705917 2.401753 0.453729 6 6 0 -0.119096 -1.449482 0.510158 7 1 0 -0.159932 0.993101 1.453390 8 1 0 0.126675 -1.028096 1.480874 9 1 0 0.168495 -2.487444 0.407097 10 1 0 -1.597181 -1.511729 -1.044950 11 6 0 1.281261 0.918495 -0.287601 12 6 0 1.556455 -0.434912 -0.244111 13 1 0 2.205265 -0.845111 0.519503 14 1 0 1.462549 -1.053151 -1.126446 15 1 0 1.716776 1.600963 0.429178 16 1 0 0.888422 1.366150 -1.189598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027468 3.9423176 2.4895570 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 144.5089876117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997133 -0.002251 0.003944 0.075527 Ang= -8.68 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) = 0.114468573474 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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=3.52D-01 Max=3.84D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.30D-02 Max=2.26D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.07D-03 Max=3.68D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.20D-03 Max=1.11D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.22D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.28D-05 Max=3.38D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=8.58D-06 Max=7.32D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=1.82D-06 Max=1.36D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 21 RMS=2.29D-07 Max=1.78D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.16D-08 Max=1.98D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.27D-09 Max=2.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.14 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. Calling FoFJK, ICntrl= 100127 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 -0.001490627 0.004080880 -0.000092257 2 1 -0.000113079 0.000502593 0.000146009 3 6 -0.000338483 0.000651320 0.000162013 4 6 -0.001266933 0.000798054 0.000758902 5 1 0.000083188 -0.000475154 -0.000244621 6 6 -0.000085299 0.001294050 0.000749893 7 1 -0.000049786 0.004383199 0.002464400 8 1 -0.000443539 0.000272106 0.000140247 9 1 0.000057356 -0.000186175 0.000007311 10 1 0.000020734 -0.000075558 -0.000031765 11 6 -0.000753911 -0.000230592 -0.000826703 12 6 -0.000320647 0.000978520 0.000354276 13 1 0.000043917 -0.000285141 -0.000128674 14 1 0.000662379 -0.002669678 -0.001260832 15 1 0.000922594 -0.002140214 -0.000519852 16 1 0.003072135 -0.006898211 -0.001678347 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898211 RMS 0.001633010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003869123 RMS 0.000656780 Search for a saddle point. Step number 10 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13959 0.00290 0.00692 0.00812 0.01003 Eigenvalues --- 0.01315 0.01370 0.01486 0.01758 0.01818 Eigenvalues --- 0.02173 0.02313 0.02663 0.02939 0.03131 Eigenvalues --- 0.04344 0.04809 0.05515 0.06065 0.06498 Eigenvalues --- 0.07466 0.08137 0.08393 0.08982 0.10353 Eigenvalues --- 0.10784 0.11705 0.12818 0.20801 0.23375 Eigenvalues --- 0.24375 0.26005 0.26176 0.26772 0.27458 Eigenvalues --- 0.27582 0.27637 0.27929 0.38819 0.53942 Eigenvalues --- 0.55973 0.64568 Eigenvectors required to have negative eigenvalues: R12 A30 D33 D35 R15 1 0.32059 0.30994 -0.23225 -0.23022 -0.19433 D36 R2 A18 A23 A32 1 0.18365 0.18068 -0.17975 -0.17323 0.17298 RFO step: Lambda0=7.481525000D-06 Lambda=-2.49522359D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.02421411 RMS(Int)= 0.00065126 Iteration 2 RMS(Cart)= 0.00055949 RMS(Int)= 0.00028448 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00028448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05907 0.00004 0.00000 -0.00007 -0.00007 2.05900 R2 2.66744 0.00021 0.00000 0.00010 0.00002 2.66745 R3 2.60489 0.00053 0.00000 0.00137 0.00128 2.60617 R4 4.86155 0.00387 0.00000 0.19945 0.19907 5.06062 R5 2.60957 0.00021 0.00000 -0.00203 -0.00212 2.60745 R6 2.05825 0.00000 0.00000 0.00063 0.00063 2.05887 R7 2.04354 0.00003 0.00000 0.00048 0.00048 2.04402 R8 2.04821 0.00039 0.00000 0.00218 0.00202 2.05023 R9 4.30096 0.00264 0.00000 0.12368 0.12377 4.42473 R10 2.05299 0.00001 0.00000 -0.00119 -0.00119 2.05180 R11 2.04466 0.00001 0.00000 -0.00015 -0.00015 2.04451 R12 4.36570 0.00230 0.00000 0.08103 0.08117 4.44687 R13 4.27331 0.00210 0.00000 0.09192 0.09171 4.36502 R14 4.20036 0.00192 0.00000 0.08081 0.08135 4.28171 R15 2.61120 0.00018 0.00000 -0.00042 -0.00034 2.61086 R16 2.04336 0.00006 0.00000 0.00175 0.00154 2.04490 R17 2.04258 0.00045 0.00000 0.00220 0.00261 2.04519 R18 2.04608 -0.00002 0.00000 -0.00010 -0.00010 2.04598 R19 2.04366 0.00033 0.00000 0.00232 0.00225 2.04592 A1 2.06673 -0.00007 0.00000 -0.00065 -0.00061 2.06612 A2 2.09711 0.00001 0.00000 0.00047 0.00062 2.09772 A3 1.73800 0.00025 0.00000 0.00449 0.00487 1.74287 A4 2.10766 0.00003 0.00000 -0.00123 -0.00149 2.10617 A5 1.75629 -0.00014 0.00000 0.00437 0.00409 1.76038 A6 2.10478 0.00008 0.00000 0.00147 0.00113 2.10590 A7 2.06750 -0.00009 0.00000 -0.00168 -0.00151 2.06599 A8 2.09810 -0.00002 0.00000 -0.00070 -0.00056 2.09754 A9 2.11654 0.00004 0.00000 -0.00229 -0.00229 2.11425 A10 2.13291 -0.00006 0.00000 -0.00622 -0.00689 2.12602 A11 1.98225 -0.00009 0.00000 -0.00175 -0.00160 1.98065 A12 1.56378 -0.00031 0.00000 -0.03843 -0.03795 1.52583 A13 1.95928 0.00002 0.00000 0.02442 0.02408 1.98335 A14 2.12184 0.00002 0.00000 0.00289 0.00278 2.12463 A15 2.11098 0.00001 0.00000 0.00046 0.00056 2.11153 A16 1.58434 0.00040 0.00000 0.00018 0.00016 1.58449 A17 1.97912 -0.00013 0.00000 -0.00059 -0.00060 1.97852 A18 1.99496 -0.00005 0.00000 -0.00819 -0.00814 1.98682 A19 1.48582 -0.00014 0.00000 0.00097 0.00096 1.48677 A20 1.17456 -0.00008 0.00000 -0.03040 -0.03064 1.14392 A21 1.44045 -0.00015 0.00000 -0.02377 -0.02394 1.41651 A22 1.70622 0.00003 0.00000 0.00118 0.00063 1.70685 A23 1.97924 0.00032 0.00000 0.04486 0.04491 2.02415 A24 2.11427 0.00018 0.00000 -0.00091 -0.00162 2.11265 A25 2.09936 -0.00002 0.00000 0.00278 0.00218 2.10154 A26 2.02435 -0.00027 0.00000 -0.01782 -0.01789 2.00646 A27 2.10902 0.00011 0.00000 0.00084 0.00087 2.10989 A28 2.11409 -0.00025 0.00000 -0.00496 -0.00519 2.10890 A29 1.99419 0.00001 0.00000 -0.00086 -0.00077 1.99343 A30 1.13685 -0.00027 0.00000 -0.02279 -0.02268 1.11417 A31 1.44911 -0.00057 0.00000 -0.06683 -0.06626 1.38286 A32 1.16287 -0.00031 0.00000 -0.04426 -0.04467 1.11820 D1 2.97862 -0.00011 0.00000 -0.00807 -0.00810 2.97052 D2 0.00798 0.00015 0.00000 -0.00196 -0.00195 0.00603 D3 0.00045 0.00009 0.00000 0.00170 0.00182 0.00227 D4 -2.97018 0.00035 0.00000 0.00780 0.00796 -2.96222 D5 1.10936 -0.00029 0.00000 -0.01592 -0.01625 1.09311 D6 -1.86128 -0.00003 0.00000 -0.00982 -0.01011 -1.87138 D7 0.03886 -0.00015 0.00000 -0.01440 -0.01427 0.02459 D8 2.81938 -0.00056 0.00000 -0.04952 -0.04924 2.77014 D9 3.01419 -0.00036 0.00000 -0.02443 -0.02448 2.98971 D10 -0.48847 -0.00077 0.00000 -0.05956 -0.05945 -0.54792 D11 3.06292 -0.00001 0.00000 0.00807 0.00775 3.07067 D12 -1.09948 -0.00005 0.00000 0.01021 0.01000 -1.08948 D13 0.57571 0.00056 0.00000 0.00507 0.00505 0.58077 D14 -2.98863 0.00025 0.00000 0.01273 0.01275 -2.97588 D15 -1.50882 0.00032 0.00000 0.01395 0.01394 -1.49488 D16 -2.73983 0.00029 0.00000 -0.00123 -0.00129 -2.74112 D17 -0.02099 -0.00002 0.00000 0.00643 0.00641 -0.01458 D18 1.45882 0.00005 0.00000 0.00765 0.00760 1.46642 D19 1.67472 0.00057 0.00000 0.04529 0.04545 1.72017 D20 2.09879 0.00036 0.00000 0.03190 0.03199 2.13077 D21 -1.80259 0.00022 0.00000 0.01262 0.01290 -1.78969 D22 -1.37853 0.00001 0.00000 -0.00077 -0.00056 -1.37909 D23 -0.06064 -0.00019 0.00000 -0.02168 -0.02118 -0.08182 D24 0.36342 -0.00040 0.00000 -0.03507 -0.03464 0.32878 D25 2.14226 0.00021 0.00000 0.03467 0.03475 2.17701 D26 0.12776 0.00044 0.00000 0.04932 0.04972 0.17748 D27 1.92209 0.00007 0.00000 0.00517 0.00497 1.92706 D28 -0.26825 -0.00016 0.00000 0.00453 0.00442 -0.26382 D29 -2.24924 0.00005 0.00000 0.00558 0.00548 -2.24376 D30 -2.10230 0.00031 0.00000 0.02420 0.02465 -2.07765 D31 0.12904 0.00047 0.00000 0.05115 0.05213 0.18117 D32 -1.31193 -0.00004 0.00000 0.00199 0.00193 -1.30999 D33 2.23354 0.00036 0.00000 0.01678 0.01671 2.25025 D34 0.01513 0.00001 0.00000 0.00222 0.00218 0.01732 D35 -2.72259 0.00041 0.00000 0.01702 0.01696 -2.70563 D36 2.82553 -0.00047 0.00000 -0.05778 -0.05784 2.76769 D37 0.08781 -0.00007 0.00000 -0.04298 -0.04306 0.04475 D38 -0.56735 0.00000 0.00000 -0.01582 -0.01646 -0.58381 D39 -0.06163 -0.00020 0.00000 -0.02301 -0.02298 -0.08460 D40 1.44032 0.00030 0.00000 0.02587 0.02567 1.46598 D41 1.94604 0.00010 0.00000 0.01869 0.01915 1.96519 D42 -2.01608 -0.00007 0.00000 -0.02830 -0.02818 -2.04425 D43 -1.51035 -0.00027 0.00000 -0.03549 -0.03470 -1.54505 D44 -1.92769 -0.00029 0.00000 -0.03063 -0.03074 -1.95843 D45 1.59302 0.00006 0.00000 -0.01719 -0.01733 1.57570 Item Value Threshold Converged? Maximum Force 0.003869 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.147069 0.001800 NO RMS Displacement 0.024286 0.001200 NO Predicted change in Energy=-1.352095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211090 1.706694 -0.052858 2 1 0 0.223441 2.147007 -0.949786 3 6 0 -1.584913 1.382647 -0.062460 4 6 0 0.602996 1.289530 0.979240 5 1 0 1.676634 1.410841 0.928793 6 6 0 -2.140860 0.644336 0.962079 7 1 0 0.228492 1.169749 1.990421 8 1 0 -1.784375 0.727193 1.984304 9 1 0 -3.150861 0.263342 0.889519 10 1 0 -2.157072 1.579928 -0.968409 11 6 0 0.355349 -0.792758 0.778819 12 6 0 -0.986951 -1.118594 0.808800 13 1 0 -1.443296 -1.512627 1.708075 14 1 0 -1.519713 -1.360424 -0.102144 15 1 0 0.984513 -0.938409 1.647097 16 1 0 0.884041 -0.734596 -0.163733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089575 0.000000 3 C 1.411556 2.154469 0.000000 4 C 1.379125 2.144870 2.425027 0.000000 5 H 2.148177 2.486517 3.408969 1.081647 0.000000 6 C 2.425431 3.391632 1.379805 2.818743 3.893828 7 H 2.157899 3.098367 2.747378 1.084937 1.811710 8 H 2.754030 3.828327 2.158391 2.650645 3.682399 9 H 3.407873 4.279854 2.147394 3.892628 4.962157 10 H 2.154333 2.447196 1.089508 3.390522 4.280802 11 C 2.694402 3.412872 3.033935 2.106519 2.573740 12 C 3.053959 3.901516 2.715301 2.890682 3.675204 13 H 3.870820 4.820287 3.396684 3.545504 4.346022 14 H 3.334987 4.007388 2.744133 3.563360 4.354236 15 H 3.363909 4.104001 3.861585 2.356969 2.552248 16 H 2.677965 3.059069 3.254029 2.341465 2.534702 6 7 8 9 10 6 C 0.000000 7 H 2.635787 0.000000 8 H 1.085767 2.060953 0.000000 9 H 1.081907 3.667913 1.811353 0.000000 10 H 2.145316 3.822805 3.095897 2.484535 0.000000 11 C 2.886154 2.309871 2.888229 3.663484 3.872300 12 C 2.112562 2.847814 2.329083 2.568806 3.436521 13 H 2.386544 3.173285 2.282418 2.596128 4.151740 14 H 2.353180 3.719787 2.963353 2.506123 3.130865 15 H 3.569633 2.265782 3.248796 4.372579 4.801297 16 H 3.509833 2.949008 3.724424 4.287849 3.905495 11 12 13 14 15 11 C 0.000000 12 C 1.381608 0.000000 13 H 2.148686 1.082686 0.000000 14 H 2.148068 1.082652 1.818213 0.000000 15 H 1.082112 2.149856 2.495536 3.083680 0.000000 16 H 1.082267 2.143335 3.086340 2.484650 1.825032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283005 0.654587 -0.281066 2 1 0 -1.892616 1.151255 -1.035299 3 6 0 -1.223463 -0.755692 -0.288624 4 6 0 -0.434924 1.390316 0.519838 5 1 0 -0.375642 2.466708 0.431378 6 6 0 -0.317265 -1.425943 0.507261 7 1 0 -0.079967 1.014729 1.473792 8 1 0 -0.020465 -1.045356 1.479862 9 1 0 -0.159841 -2.490634 0.396931 10 1 0 -1.784823 -1.293509 -1.051943 11 6 0 1.409642 0.751370 -0.271834 12 6 0 1.488462 -0.627717 -0.244476 13 1 0 2.051644 -1.137039 0.527291 14 1 0 1.343514 -1.209764 -1.145778 15 1 0 1.921176 1.354352 0.466890 16 1 0 1.160332 1.267734 -1.189720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994029 3.8941880 2.4693963 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 144.2198672104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997850 -0.001710 0.003759 0.065411 Ang= -7.52 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) = 0.113096272915 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=3.52D-01 Max=3.89D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.25D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.86D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.48D-04 Max=8.76D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.97D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.33D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.34D-06 Max=3.30D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=8.48D-07 Max=1.03D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 21 RMS=2.00D-07 Max=1.71D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.01D-08 Max=1.55D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.45D-09 Max=2.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.32 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. Calling FoFJK, ICntrl= 100127 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 -0.000541386 0.001540785 -0.000114001 2 1 -0.000031695 0.000174816 0.000054246 3 6 -0.000106751 0.000118019 -0.000010479 4 6 -0.000498068 0.000412564 0.000234230 5 1 0.000034465 -0.000157954 -0.000118338 6 6 -0.000225033 0.000465270 0.000278487 7 1 0.000151080 0.001444260 0.000944647 8 1 -0.000081749 0.000028667 0.000037275 9 1 0.000014378 -0.000054203 -0.000002006 10 1 -0.000000806 0.000009724 0.000007400 11 6 -0.000563442 0.000017272 -0.000345832 12 6 0.000014369 0.000082359 0.000088328 13 1 0.000000897 -0.000083924 -0.000049606 14 1 0.000183775 -0.000729184 -0.000395328 15 1 0.000341720 -0.000685880 -0.000135124 16 1 0.001308245 -0.002582592 -0.000473899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582592 RMS 0.000595225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001430422 RMS 0.000237096 Search for a saddle point. Step number 11 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13800 0.00273 0.00717 0.00773 0.00989 Eigenvalues --- 0.01190 0.01283 0.01490 0.01740 0.01837 Eigenvalues --- 0.02182 0.02302 0.02650 0.02938 0.03092 Eigenvalues --- 0.04224 0.04942 0.05399 0.05974 0.06454 Eigenvalues --- 0.07401 0.08107 0.08359 0.08956 0.10340 Eigenvalues --- 0.10786 0.11628 0.12786 0.20663 0.23393 Eigenvalues --- 0.24377 0.26034 0.26187 0.26756 0.27457 Eigenvalues --- 0.27571 0.27654 0.27909 0.38806 0.54035 Eigenvalues --- 0.56270 0.64517 Eigenvectors required to have negative eigenvalues: R12 A30 D35 D33 R15 1 -0.32774 -0.30586 0.23052 0.22453 0.19195 D36 R2 R13 A18 R9 1 -0.19056 -0.17937 -0.17927 0.17382 -0.16890 RFO step: Lambda0=1.886366959D-06 Lambda=-4.38659624D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01943640 RMS(Int)= 0.00037309 Iteration 2 RMS(Cart)= 0.00035023 RMS(Int)= 0.00015195 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00001 0.00000 0.00013 0.00013 2.05912 R2 2.66745 0.00017 0.00000 -0.00067 -0.00074 2.66671 R3 2.60617 0.00026 0.00000 0.00113 0.00125 2.60742 R4 5.06062 0.00143 0.00000 0.13192 0.13163 5.19225 R5 2.60745 0.00014 0.00000 -0.00024 -0.00028 2.60718 R6 2.05887 0.00000 0.00000 0.00030 0.00030 2.05917 R7 2.04402 0.00002 0.00000 0.00049 0.00049 2.04450 R8 2.05023 0.00023 0.00000 0.00123 0.00121 2.05145 R9 4.42473 0.00094 0.00000 0.06416 0.06425 4.48897 R10 2.05180 0.00001 0.00000 -0.00043 -0.00043 2.05137 R11 2.04451 0.00001 0.00000 -0.00002 -0.00002 2.04449 R12 4.44687 0.00075 0.00000 0.04204 0.04215 4.48902 R13 4.36502 0.00074 0.00000 0.04195 0.04171 4.40673 R14 4.28171 0.00064 0.00000 0.02162 0.02189 4.30359 R15 2.61086 0.00007 0.00000 0.00019 0.00026 2.61112 R16 2.04490 0.00007 0.00000 0.00125 0.00126 2.04616 R17 2.04519 0.00022 0.00000 0.00176 0.00195 2.04714 R18 2.04598 -0.00001 0.00000 0.00014 0.00014 2.04612 R19 2.04592 0.00013 0.00000 0.00114 0.00111 2.04703 A1 2.06612 -0.00003 0.00000 -0.00054 -0.00053 2.06560 A2 2.09772 -0.00002 0.00000 -0.00071 -0.00061 2.09711 A3 1.74287 0.00010 0.00000 0.00820 0.00835 1.75122 A4 2.10617 0.00004 0.00000 0.00044 0.00029 2.10646 A5 1.76038 -0.00005 0.00000 0.00588 0.00563 1.76601 A6 2.10590 0.00006 0.00000 0.00095 0.00077 2.10668 A7 2.06599 -0.00005 0.00000 -0.00059 -0.00051 2.06548 A8 2.09754 -0.00002 0.00000 -0.00062 -0.00054 2.09700 A9 2.11425 0.00001 0.00000 -0.00275 -0.00262 2.11163 A10 2.12602 -0.00001 0.00000 -0.00116 -0.00140 2.12462 A11 1.98065 -0.00004 0.00000 -0.00180 -0.00180 1.97885 A12 1.52583 -0.00010 0.00000 -0.02740 -0.02712 1.49871 A13 1.98335 -0.00004 0.00000 0.00567 0.00527 1.98862 A14 2.12463 0.00000 0.00000 0.00077 0.00073 2.12536 A15 2.11153 0.00002 0.00000 -0.00025 -0.00022 2.11132 A16 1.58449 0.00012 0.00000 -0.00595 -0.00595 1.57855 A17 1.97852 -0.00003 0.00000 0.00012 0.00012 1.97864 A18 1.98682 -0.00008 0.00000 -0.00137 -0.00141 1.98541 A19 1.48677 -0.00001 0.00000 0.00632 0.00636 1.49314 A20 1.14392 0.00000 0.00000 -0.01194 -0.01212 1.13180 A21 1.41651 -0.00002 0.00000 -0.00010 -0.00041 1.41610 A22 1.70685 0.00007 0.00000 0.01087 0.01047 1.71732 A23 2.02415 0.00009 0.00000 0.02004 0.01985 2.04400 A24 2.11265 0.00010 0.00000 -0.00198 -0.00225 2.11040 A25 2.10154 -0.00002 0.00000 0.00349 0.00335 2.10489 A26 2.00646 -0.00014 0.00000 -0.01211 -0.01212 1.99435 A27 2.10989 0.00004 0.00000 0.00024 0.00021 2.11010 A28 2.10890 -0.00006 0.00000 -0.00267 -0.00264 2.10626 A29 1.99343 0.00000 0.00000 -0.00016 -0.00016 1.99326 A30 1.11417 -0.00001 0.00000 -0.01527 -0.01532 1.09884 A31 1.38286 -0.00019 0.00000 -0.04232 -0.04225 1.34061 A32 1.11820 -0.00009 0.00000 -0.02165 -0.02198 1.09622 D1 2.97052 -0.00003 0.00000 -0.00655 -0.00663 2.96390 D2 0.00603 0.00004 0.00000 -0.00479 -0.00481 0.00122 D3 0.00227 0.00005 0.00000 -0.00122 -0.00117 0.00111 D4 -2.96222 0.00012 0.00000 0.00054 0.00065 -2.96157 D5 1.09311 -0.00012 0.00000 -0.01985 -0.01998 1.07313 D6 -1.87138 -0.00005 0.00000 -0.01808 -0.01816 -1.88954 D7 0.02459 -0.00007 0.00000 -0.01065 -0.01063 0.01396 D8 2.77014 -0.00018 0.00000 -0.02845 -0.02837 2.74178 D9 2.98971 -0.00015 0.00000 -0.01606 -0.01618 2.97352 D10 -0.54792 -0.00027 0.00000 -0.03386 -0.03391 -0.58184 D11 3.07067 0.00001 0.00000 0.01712 0.01696 3.08764 D12 -1.08948 0.00000 0.00000 0.02117 0.02109 -1.06839 D13 0.58077 0.00013 0.00000 0.00270 0.00275 0.58351 D14 -2.97588 0.00008 0.00000 0.00455 0.00460 -2.97128 D15 -1.49488 0.00014 0.00000 0.00836 0.00846 -1.48642 D16 -2.74112 0.00006 0.00000 0.00092 0.00090 -2.74022 D17 -0.01458 0.00001 0.00000 0.00277 0.00275 -0.01183 D18 1.46642 0.00006 0.00000 0.00657 0.00661 1.47303 D19 1.72017 0.00016 0.00000 0.02484 0.02496 1.74513 D20 2.13077 0.00010 0.00000 0.01266 0.01252 2.14329 D21 -1.78969 0.00007 0.00000 0.00807 0.00828 -1.78141 D22 -1.37909 0.00000 0.00000 -0.00411 -0.00416 -1.38325 D23 -0.08182 -0.00009 0.00000 -0.02289 -0.02252 -0.10434 D24 0.32878 -0.00016 0.00000 -0.03507 -0.03496 0.29382 D25 2.17701 0.00013 0.00000 0.03881 0.03902 2.21603 D26 0.17748 0.00022 0.00000 0.05256 0.05270 0.23018 D27 1.92706 0.00000 0.00000 0.01466 0.01460 1.94166 D28 -0.26382 -0.00004 0.00000 0.01752 0.01750 -0.24632 D29 -2.24376 0.00000 0.00000 0.01472 0.01468 -2.22908 D30 -2.07765 0.00016 0.00000 0.03095 0.03114 -2.04651 D31 0.18117 0.00024 0.00000 0.05497 0.05554 0.23670 D32 -1.30999 -0.00001 0.00000 -0.00900 -0.00904 -1.31904 D33 2.25025 0.00005 0.00000 -0.00167 -0.00177 2.24847 D34 0.01732 0.00001 0.00000 -0.01186 -0.01190 0.00542 D35 -2.70563 0.00008 0.00000 -0.00453 -0.00463 -2.71025 D36 2.76769 -0.00018 0.00000 -0.04630 -0.04628 2.72142 D37 0.04475 -0.00011 0.00000 -0.03897 -0.03901 0.00574 D38 -0.58381 -0.00006 0.00000 -0.02431 -0.02426 -0.60807 D39 -0.08460 -0.00011 0.00000 -0.02471 -0.02467 -0.10927 D40 1.46598 0.00011 0.00000 0.01265 0.01271 1.47869 D41 1.96519 0.00006 0.00000 0.01225 0.01230 1.97749 D42 -2.04425 -0.00002 0.00000 -0.01789 -0.01768 -2.06194 D43 -1.54505 -0.00007 0.00000 -0.01829 -0.01809 -1.56314 D44 -1.95843 -0.00007 0.00000 -0.01802 -0.01805 -1.97648 D45 1.57570 -0.00002 0.00000 -0.01129 -0.01137 1.56433 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.093115 0.001800 NO RMS Displacement 0.019510 0.001200 NO Predicted change in Energy=-2.297794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219631 1.715449 -0.053055 2 1 0 0.208985 2.156679 -0.952456 3 6 0 -1.592999 1.391037 -0.054858 4 6 0 0.602647 1.292213 0.970929 5 1 0 1.676887 1.402128 0.904285 6 6 0 -2.141997 0.645182 0.967765 7 1 0 0.241857 1.196144 1.990283 8 1 0 -1.780897 0.721710 1.988620 9 1 0 -3.151022 0.261272 0.897160 10 1 0 -2.171164 1.593346 -0.956063 11 6 0 0.359578 -0.798746 0.788408 12 6 0 -0.984841 -1.117672 0.794672 13 1 0 -1.459172 -1.509665 1.685581 14 1 0 -1.499057 -1.362723 -0.126708 15 1 0 0.968656 -0.938628 1.672641 16 1 0 0.918504 -0.783870 -0.139449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089642 0.000000 3 C 1.411165 2.153843 0.000000 4 C 1.379787 2.145153 2.425462 0.000000 5 H 2.147429 2.484265 3.407673 1.081903 0.000000 6 C 2.425497 3.391017 1.379658 2.819881 3.893697 7 H 2.158212 3.095710 2.754502 1.085579 1.811389 8 H 2.755631 3.829973 2.158496 2.653762 3.687143 9 H 3.407432 4.278236 2.147124 3.893368 4.960878 10 H 2.153790 2.445908 1.089667 3.390871 4.278429 11 C 2.713802 3.433341 3.052672 2.112938 2.567602 12 C 3.054630 3.898596 2.717569 2.891147 3.666907 13 H 3.867903 4.814984 3.385426 3.551386 4.350153 14 H 3.334292 3.998182 2.756299 3.559586 4.335202 15 H 3.381447 4.129064 3.869583 2.367069 2.563417 16 H 2.747619 3.132288 3.323406 2.375463 2.538329 6 7 8 9 10 6 C 0.000000 7 H 2.651766 0.000000 8 H 1.085538 2.077649 0.000000 9 H 1.081898 3.685178 1.811224 0.000000 10 H 2.144990 3.829020 3.095677 2.483743 0.000000 11 C 2.893955 2.331941 2.886855 3.668757 3.894860 12 C 2.115804 2.878892 2.332925 2.569889 3.438321 13 H 2.371682 3.210568 2.274725 2.572972 4.136894 14 H 2.375485 3.749698 2.983103 2.532717 3.142912 15 H 3.561106 2.277364 3.227477 4.360377 4.814504 16 H 3.554544 2.985643 3.752627 4.327577 3.982971 11 12 13 14 15 11 C 0.000000 12 C 1.381744 0.000000 13 H 2.148994 1.082759 0.000000 14 H 2.147099 1.083241 1.818674 0.000000 15 H 1.082780 2.149195 2.494113 3.083363 0.000000 16 H 1.083299 2.146329 3.083967 2.485928 1.819378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256720 0.710575 -0.284382 2 1 0 -1.840656 1.231411 -1.042715 3 6 0 -1.262378 -0.700577 -0.286370 4 6 0 -0.373349 1.410184 0.511869 5 1 0 -0.255974 2.480522 0.406449 6 6 0 -0.385727 -1.409669 0.508696 7 1 0 -0.058368 1.035643 1.480883 8 1 0 -0.069530 -1.041976 1.479888 9 1 0 -0.275703 -2.480311 0.398585 10 1 0 -1.849582 -1.214477 -1.046943 11 6 0 1.456836 0.686442 -0.256979 12 6 0 1.454964 -0.695290 -0.251662 13 1 0 1.980500 -1.249087 0.516119 14 1 0 1.290832 -1.251304 -1.166714 15 1 0 1.987934 1.244983 0.503533 16 1 0 1.288788 1.234606 -1.176117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993074 3.8685275 2.4572485 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 144.0630343324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.000271 0.001757 0.023627 Ang= -2.72 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) = 0.112862426546 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=3.91D+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=4.88D-03 Max=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.39D-04 Max=8.88D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.10D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.67D-07 Max=3.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=8.97D-08 Max=1.17D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.98D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=1.72D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.48 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. Calling FoFJK, ICntrl= 100127 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 -0.000040544 0.000127818 -0.000028225 2 1 0.000001613 0.000013058 0.000011021 3 6 0.000022459 0.000029447 -0.000039447 4 6 -0.000031872 0.000036562 -0.000005711 5 1 -0.000003086 0.000008607 -0.000020666 6 6 -0.000043292 -0.000033318 0.000037869 7 1 0.000050185 0.000071188 0.000069469 8 1 0.000000383 0.000001616 0.000006292 9 1 -0.000003248 0.000002529 0.000002898 10 1 -0.000002818 0.000010500 0.000007802 11 6 -0.000073906 0.000023014 -0.000008626 12 6 -0.000032262 -0.000025549 0.000025305 13 1 0.000002616 -0.000027662 -0.000007633 14 1 0.000012645 -0.000014190 -0.000035235 15 1 0.000016419 -0.000027835 -0.000011111 16 1 0.000124709 -0.000195786 -0.000004001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195786 RMS 0.000047407 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112086 RMS 0.000021644 Search for a saddle point. Step number 12 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13848 0.00262 0.00705 0.00765 0.00983 Eigenvalues --- 0.01105 0.01262 0.01493 0.01733 0.01844 Eigenvalues --- 0.02181 0.02299 0.02639 0.02957 0.03088 Eigenvalues --- 0.04153 0.05034 0.05364 0.05911 0.06439 Eigenvalues --- 0.07381 0.08090 0.08340 0.08998 0.10334 Eigenvalues --- 0.10791 0.11573 0.12775 0.20565 0.23361 Eigenvalues --- 0.24399 0.26037 0.26192 0.26742 0.27450 Eigenvalues --- 0.27550 0.27664 0.27892 0.38825 0.53896 Eigenvalues --- 0.56394 0.64408 Eigenvectors required to have negative eigenvalues: R12 A30 D35 D33 D36 1 -0.33140 -0.30433 0.22844 0.21852 -0.19551 R15 R13 R2 R9 A18 1 0.19168 -0.18267 -0.17917 -0.17668 0.17164 RFO step: Lambda0=4.866444511D-09 Lambda=-4.47792120D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386280 RMS(Int)= 0.00001371 Iteration 2 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 0.00000 0.00000 0.00005 0.00005 2.05918 R2 2.66671 0.00002 0.00000 -0.00011 -0.00011 2.66660 R3 2.60742 0.00001 0.00000 -0.00004 -0.00003 2.60739 R4 5.19225 0.00011 0.00000 0.01481 0.01480 5.20705 R5 2.60718 0.00007 0.00000 0.00020 0.00020 2.60738 R6 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.04450 0.00000 0.00000 0.00003 0.00003 2.04454 R8 2.05145 0.00004 0.00000 -0.00004 -0.00004 2.05141 R9 4.48897 0.00006 0.00000 0.00348 0.00348 4.49245 R10 2.05137 0.00001 0.00000 0.00004 0.00004 2.05141 R11 2.04449 0.00000 0.00000 0.00004 0.00004 2.04453 R12 4.48902 0.00004 0.00000 0.00341 0.00342 4.49243 R13 4.40673 0.00004 0.00000 0.00165 0.00164 4.40837 R14 4.30359 0.00003 0.00000 -0.00371 -0.00371 4.29988 R15 2.61112 0.00004 0.00000 0.00002 0.00003 2.61114 R16 2.04616 0.00000 0.00000 0.00003 0.00004 2.04619 R17 2.04714 0.00003 0.00000 0.00006 0.00006 2.04720 R18 2.04612 0.00000 0.00000 0.00007 0.00007 2.04619 R19 2.04703 0.00002 0.00000 0.00017 0.00017 2.04720 A1 2.06560 0.00000 0.00000 -0.00014 -0.00014 2.06546 A2 2.09711 -0.00001 0.00000 -0.00026 -0.00025 2.09686 A3 1.75122 0.00002 0.00000 0.00226 0.00226 1.75348 A4 2.10646 0.00001 0.00000 0.00037 0.00037 2.10683 A5 1.76601 -0.00002 0.00000 0.00115 0.00114 1.76715 A6 2.10668 0.00002 0.00000 0.00016 0.00016 2.10683 A7 2.06548 -0.00001 0.00000 -0.00003 -0.00002 2.06546 A8 2.09700 -0.00001 0.00000 -0.00015 -0.00014 2.09686 A9 2.11163 -0.00001 0.00000 -0.00050 -0.00049 2.11113 A10 2.12462 0.00000 0.00000 0.00058 0.00058 2.12520 A11 1.97885 0.00000 0.00000 -0.00023 -0.00024 1.97861 A12 1.49871 0.00000 0.00000 -0.00349 -0.00348 1.49522 A13 1.98862 -0.00002 0.00000 -0.00206 -0.00207 1.98655 A14 2.12536 0.00000 0.00000 -0.00015 -0.00015 2.12521 A15 2.11132 0.00000 0.00000 -0.00019 -0.00019 2.11113 A16 1.57855 0.00001 0.00000 -0.00202 -0.00202 1.57652 A17 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A18 1.98541 -0.00001 0.00000 0.00111 0.00110 1.98652 A19 1.49314 0.00001 0.00000 0.00204 0.00205 1.49518 A20 1.13180 0.00002 0.00000 0.00093 0.00092 1.13272 A21 1.41610 0.00002 0.00000 0.00381 0.00380 1.41990 A22 1.71732 0.00003 0.00000 0.00378 0.00377 1.72109 A23 2.04400 -0.00001 0.00000 -0.00100 -0.00101 2.04299 A24 2.11040 0.00002 0.00000 -0.00027 -0.00027 2.11013 A25 2.10489 -0.00001 0.00000 0.00084 0.00085 2.10574 A26 1.99435 -0.00002 0.00000 -0.00110 -0.00110 1.99325 A27 2.11010 0.00001 0.00000 0.00003 0.00003 2.11013 A28 2.10626 -0.00002 0.00000 -0.00051 -0.00051 2.10575 A29 1.99326 0.00000 0.00000 -0.00002 -0.00002 1.99325 A30 1.09884 0.00000 0.00000 -0.00247 -0.00248 1.09636 A31 1.34061 0.00000 0.00000 -0.00387 -0.00388 1.33673 A32 1.09622 0.00001 0.00000 0.00013 0.00012 1.09633 D1 2.96390 -0.00001 0.00000 -0.00127 -0.00127 2.96262 D2 0.00122 0.00000 0.00000 -0.00121 -0.00122 0.00001 D3 0.00111 0.00000 0.00000 -0.00110 -0.00109 0.00001 D4 -2.96157 0.00001 0.00000 -0.00104 -0.00104 -2.96260 D5 1.07313 -0.00003 0.00000 -0.00466 -0.00466 1.06847 D6 -1.88954 -0.00002 0.00000 -0.00460 -0.00460 -1.89414 D7 0.01396 -0.00001 0.00000 -0.00175 -0.00175 0.01220 D8 2.74178 -0.00002 0.00000 -0.00223 -0.00223 2.73955 D9 2.97352 -0.00002 0.00000 -0.00191 -0.00192 2.97160 D10 -0.58184 -0.00003 0.00000 -0.00240 -0.00240 -0.58424 D11 3.08764 0.00000 0.00000 0.00508 0.00507 3.09271 D12 -1.06839 0.00000 0.00000 0.00609 0.00610 -1.06229 D13 0.58351 0.00001 0.00000 0.00073 0.00073 0.58425 D14 -2.97128 0.00000 0.00000 -0.00031 -0.00031 -2.97159 D15 -1.48642 0.00001 0.00000 0.00086 0.00087 -1.48555 D16 -2.74022 0.00000 0.00000 0.00069 0.00069 -2.73953 D17 -0.01183 0.00000 0.00000 -0.00036 -0.00036 -0.01219 D18 1.47303 0.00001 0.00000 0.00082 0.00082 1.47385 D19 1.74513 0.00000 0.00000 0.00134 0.00134 1.74647 D20 2.14329 0.00000 0.00000 -0.00112 -0.00113 2.14216 D21 -1.78141 -0.00001 0.00000 0.00081 0.00082 -1.78059 D22 -1.38325 -0.00001 0.00000 -0.00165 -0.00165 -1.38490 D23 -0.10434 -0.00001 0.00000 -0.00446 -0.00446 -0.10879 D24 0.29382 -0.00002 0.00000 -0.00692 -0.00693 0.28690 D25 2.21603 0.00003 0.00000 0.00808 0.00809 2.22412 D26 0.23018 0.00003 0.00000 0.01015 0.01015 0.24033 D27 1.94166 0.00000 0.00000 0.00494 0.00494 1.94660 D28 -0.24632 0.00000 0.00000 0.00586 0.00586 -0.24046 D29 -2.22908 0.00000 0.00000 0.00485 0.00485 -2.22423 D30 -2.04651 0.00002 0.00000 0.00707 0.00707 -2.03944 D31 0.23670 0.00003 0.00000 0.01056 0.01056 0.24727 D32 -1.31904 -0.00002 0.00000 -0.00456 -0.00456 -1.32359 D33 2.24847 -0.00001 0.00000 -0.00317 -0.00318 2.24530 D34 0.00542 0.00000 0.00000 -0.00537 -0.00537 0.00005 D35 -2.71025 0.00000 0.00000 -0.00399 -0.00400 -2.71425 D36 2.72142 -0.00003 0.00000 -0.00708 -0.00708 2.71434 D37 0.00574 -0.00002 0.00000 -0.00570 -0.00570 0.00004 D38 -0.60807 -0.00001 0.00000 -0.00529 -0.00527 -0.61334 D39 -0.10927 -0.00001 0.00000 -0.00476 -0.00475 -0.11402 D40 1.47869 0.00002 0.00000 0.00014 0.00014 1.47883 D41 1.97749 0.00001 0.00000 0.00067 0.00066 1.97815 D42 -2.06194 0.00000 0.00000 -0.00131 -0.00130 -2.06324 D43 -1.56314 0.00000 0.00000 -0.00078 -0.00078 -1.56392 D44 -1.97648 0.00000 0.00000 -0.00167 -0.00167 -1.97815 D45 1.56433 0.00001 0.00000 -0.00040 -0.00040 1.56393 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.012620 0.001800 NO RMS Displacement 0.003863 0.001200 NO Predicted change in Energy=-2.236523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220758 1.716354 -0.053755 2 1 0 0.206310 2.157672 -0.953883 3 6 0 -1.594002 1.391665 -0.053524 4 6 0 0.603551 1.293357 0.968669 5 1 0 1.677703 1.402322 0.898830 6 6 0 -2.141267 0.644389 0.969135 7 1 0 0.245828 1.198960 1.989240 8 1 0 -1.778835 0.720283 1.989585 9 1 0 -3.150497 0.260751 0.899637 10 1 0 -2.173774 1.594917 -0.953487 11 6 0 0.359218 -0.799702 0.791533 12 6 0 -0.985463 -1.117644 0.791833 13 1 0 -1.463496 -1.511747 1.679873 14 1 0 -1.495647 -1.360961 -0.132350 15 1 0 0.963521 -0.937934 1.679319 16 1 0 0.923940 -0.788822 -0.132899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.411106 2.153726 0.000000 4 C 1.379769 2.145005 2.425651 0.000000 5 H 2.147135 2.483565 3.407513 1.081921 0.000000 6 C 2.425648 3.391038 1.379765 2.820494 3.894090 7 H 2.158524 3.095587 2.755902 1.085560 1.811247 8 H 2.755903 3.830260 2.158521 2.654514 3.688167 9 H 3.407508 4.278083 2.147128 3.894088 4.961321 10 H 2.153726 2.445709 1.089669 3.391040 4.278089 11 C 2.716877 3.437429 3.054714 2.114704 2.568818 12 C 3.054724 3.898146 2.716906 2.892951 3.667988 13 H 3.869173 4.815554 3.384006 3.556277 4.355337 14 H 3.331875 3.994040 2.755511 3.558691 4.332346 15 H 3.383978 4.133993 3.869199 2.369233 2.568272 16 H 2.755450 3.141788 3.331795 2.377304 2.536481 6 7 8 9 10 6 C 0.000000 7 H 2.654503 0.000000 8 H 1.085558 2.080479 0.000000 9 H 1.081921 3.688156 1.811247 0.000000 10 H 2.145002 3.830260 3.095583 2.483557 0.000000 11 C 2.892985 2.332811 2.883912 3.668017 3.898120 12 C 2.114729 2.883837 2.332815 2.568845 3.437471 13 H 2.369271 3.219539 2.275372 2.568363 4.134059 14 H 2.377293 3.753275 2.985696 2.536430 3.141869 15 H 3.556377 2.275401 3.219699 4.355444 4.815560 16 H 3.558661 2.985731 3.753309 4.332295 3.993922 11 12 13 14 15 11 C 0.000000 12 C 1.381758 0.000000 13 H 2.149056 1.082797 0.000000 14 H 2.146880 1.083330 1.818770 0.000000 15 H 1.082800 2.149062 2.493927 3.083602 0.000000 16 H 1.083331 2.146876 3.083605 2.486312 1.818773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260167 0.705641 -0.285079 2 1 0 -1.846298 1.222995 -1.044140 3 6 0 -1.260268 -0.705465 -0.285098 4 6 0 -0.379524 1.410262 0.509743 5 1 0 -0.265759 2.480670 0.400937 6 6 0 -0.379738 -1.410232 0.509713 7 1 0 -0.064026 1.040215 1.480292 8 1 0 -0.064204 -1.040264 1.480279 9 1 0 -0.266121 -2.480651 0.400867 10 1 0 -1.846466 -1.222714 -1.044179 11 6 0 1.456493 0.690789 -0.254047 12 6 0 1.456422 -0.690969 -0.253997 13 1 0 1.983906 -1.247049 0.510845 14 1 0 1.292755 -1.243274 -1.171480 15 1 0 1.984068 1.246878 0.510730 16 1 0 1.292841 1.243038 -1.171568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991624 3.8662317 2.4556838 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 144.0472446949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000154 0.000066 -0.001703 Ang= 0.20 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) = 0.112860179823 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=9.41D-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=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-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. Calling FoFJK, ICntrl= 100127 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 -0.000001415 0.000000680 -0.000000101 2 1 0.000000112 0.000000211 0.000000456 3 6 0.000002750 0.000002238 -0.000001869 4 6 -0.000000122 -0.000003133 -0.000000488 5 1 -0.000000183 0.000000905 -0.000000522 6 6 -0.000000102 -0.000004100 0.000001197 7 1 0.000000295 0.000001239 -0.000000193 8 1 -0.000000275 0.000000511 0.000000348 9 1 -0.000000245 0.000000344 -0.000000028 10 1 -0.000000076 0.000000151 0.000000308 11 6 0.000002816 0.000003801 0.000001491 12 6 -0.000003909 0.000001116 0.000000668 13 1 0.000000191 -0.000001161 -0.000000009 14 1 0.000000633 -0.000000217 -0.000000295 15 1 -0.000000682 -0.000001064 -0.000000869 16 1 0.000000213 -0.000001523 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004100 RMS 0.000001435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003086 RMS 0.000000612 Search for a saddle point. Step number 13 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13863 0.00261 0.00702 0.00763 0.00983 Eigenvalues --- 0.01099 0.01261 0.01493 0.01734 0.01841 Eigenvalues --- 0.02177 0.02297 0.02636 0.02962 0.03092 Eigenvalues --- 0.04146 0.05038 0.05367 0.05906 0.06439 Eigenvalues --- 0.07384 0.08088 0.08338 0.09017 0.10332 Eigenvalues --- 0.10792 0.11568 0.12774 0.20567 0.23353 Eigenvalues --- 0.24404 0.26040 0.26192 0.26740 0.27449 Eigenvalues --- 0.27549 0.27662 0.27891 0.38840 0.53867 Eigenvalues --- 0.56401 0.64379 Eigenvectors required to have negative eigenvalues: R12 A30 D35 D33 D36 1 -0.33187 -0.30451 0.22768 0.21782 -0.19625 R15 R13 R2 R9 A18 1 0.19172 -0.18259 -0.17917 -0.17689 0.17183 RFO step: Lambda0=9.453751670D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R3 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R4 5.20705 0.00000 0.00000 0.00010 0.00010 5.20714 R5 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R8 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R9 4.49245 0.00000 0.00000 0.00001 0.00001 4.49246 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R12 4.49243 0.00000 0.00000 0.00003 0.00003 4.49246 R13 4.40837 0.00000 0.00000 0.00001 0.00001 4.40839 R14 4.29988 0.00000 0.00000 -0.00002 -0.00002 4.29987 R15 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R17 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A3 1.75348 0.00000 0.00000 0.00002 0.00002 1.75351 A4 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A5 1.76715 0.00000 0.00000 0.00001 0.00001 1.76716 A6 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A7 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A8 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A9 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A10 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A11 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A12 1.49522 0.00000 0.00000 -0.00002 -0.00002 1.49520 A13 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98652 A14 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A15 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A16 1.57652 0.00000 0.00000 -0.00002 -0.00002 1.57650 A17 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A18 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A19 1.49518 0.00000 0.00000 0.00002 0.00002 1.49520 A20 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 A21 1.41990 0.00000 0.00000 0.00004 0.00004 1.41994 A22 1.72109 0.00000 0.00000 0.00004 0.00004 1.72113 A23 2.04299 0.00000 0.00000 -0.00003 -0.00003 2.04296 A24 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A25 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A26 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A27 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A28 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A29 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A30 1.09636 0.00000 0.00000 -0.00001 -0.00001 1.09635 A31 1.33673 0.00000 0.00000 -0.00001 -0.00001 1.33672 A32 1.09633 0.00000 0.00000 0.00002 0.00002 1.09635 D1 2.96262 0.00000 0.00000 -0.00001 -0.00001 2.96261 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -2.96260 0.00000 0.00000 -0.00001 -0.00001 -2.96261 D5 1.06847 0.00000 0.00000 -0.00004 -0.00004 1.06843 D6 -1.89414 0.00000 0.00000 -0.00004 -0.00004 -1.89419 D7 0.01220 0.00000 0.00000 -0.00001 -0.00001 0.01219 D8 2.73955 0.00000 0.00000 -0.00002 -0.00002 2.73953 D9 2.97160 0.00000 0.00000 -0.00001 -0.00001 2.97159 D10 -0.58424 0.00000 0.00000 -0.00001 -0.00001 -0.58425 D11 3.09271 0.00000 0.00000 0.00004 0.00004 3.09276 D12 -1.06229 0.00000 0.00000 0.00005 0.00005 -1.06224 D13 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D14 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D15 -1.48555 0.00000 0.00000 0.00001 0.00001 -1.48554 D16 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D17 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D18 1.47385 0.00000 0.00000 0.00001 0.00001 1.47386 D19 1.74647 0.00000 0.00000 0.00000 0.00000 1.74647 D20 2.14216 0.00000 0.00000 -0.00002 -0.00002 2.14214 D21 -1.78059 0.00000 0.00000 0.00000 0.00000 -1.78060 D22 -1.38490 0.00000 0.00000 -0.00003 -0.00003 -1.38493 D23 -0.10879 0.00000 0.00000 -0.00003 -0.00003 -0.10883 D24 0.28690 0.00000 0.00000 -0.00006 -0.00006 0.28684 D25 2.22412 0.00000 0.00000 0.00007 0.00007 2.22419 D26 0.24033 0.00000 0.00000 0.00008 0.00008 0.24041 D27 1.94660 0.00000 0.00000 0.00005 0.00005 1.94665 D28 -0.24046 0.00000 0.00000 0.00006 0.00006 -0.24041 D29 -2.22423 0.00000 0.00000 0.00005 0.00005 -2.22419 D30 -2.03944 0.00000 0.00000 0.00006 0.00006 -2.03937 D31 0.24727 0.00000 0.00000 0.00008 0.00008 0.24734 D32 -1.32359 0.00000 0.00000 -0.00005 -0.00005 -1.32365 D33 2.24530 0.00000 0.00000 -0.00005 -0.00005 2.24525 D34 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D35 -2.71425 0.00000 0.00000 -0.00004 -0.00004 -2.71429 D36 2.71434 0.00000 0.00000 -0.00005 -0.00005 2.71429 D37 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D38 -0.61334 0.00000 0.00000 -0.00004 -0.00004 -0.61338 D39 -0.11402 0.00000 0.00000 -0.00003 -0.00003 -0.11406 D40 1.47883 0.00000 0.00000 -0.00001 -0.00001 1.47883 D41 1.97815 0.00000 0.00000 0.00000 0.00000 1.97815 D42 -2.06324 0.00000 0.00000 -0.00001 -0.00001 -2.06325 D43 -1.56392 0.00000 0.00000 -0.00001 -0.00001 -1.56393 D44 -1.97815 0.00000 0.00000 0.00000 0.00000 -1.97815 D45 1.56393 0.00000 0.00000 0.00000 0.00000 1.56393 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.425948D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,16) 2.7555 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3798 -DE/DX = 0.0 ! ! R6 R(3,10) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0819 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,16) 2.3773 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(6,14) 2.3773 -DE/DX = 0.0 ! ! R13 R(7,11) 2.3328 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2754 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0833 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3419 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.1412 -DE/DX = 0.0 ! ! A3 A(2,1,16) 100.4672 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.7127 -DE/DX = 0.0 ! ! A5 A(3,1,16) 101.2501 -DE/DX = 0.0 ! ! A6 A(1,3,6) 120.7127 -DE/DX = 0.0 ! ! A7 A(1,3,10) 118.3419 -DE/DX = 0.0 ! ! A8 A(6,3,10) 120.1412 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9591 -DE/DX = 0.0 ! ! A10 A(1,4,7) 121.7652 -DE/DX = 0.0 ! ! A11 A(5,4,7) 113.3662 -DE/DX = 0.0 ! ! A12 A(5,4,16) 85.6699 -DE/DX = 0.0 ! ! A13 A(7,4,16) 113.8207 -DE/DX = 0.0 ! ! A14 A(3,6,8) 121.7653 -DE/DX = 0.0 ! ! A15 A(3,6,9) 120.9588 -DE/DX = 0.0 ! ! A16 A(3,6,14) 90.3281 -DE/DX = 0.0 ! ! A17 A(8,6,9) 113.3664 -DE/DX = 0.0 ! ! A18 A(8,6,14) 113.8191 -DE/DX = 0.0 ! ! A19 A(9,6,14) 85.6676 -DE/DX = 0.0 ! ! A20 A(4,7,11) 64.9002 -DE/DX = 0.0 ! ! A21 A(4,7,15) 81.3543 -DE/DX = 0.0 ! ! A22 A(7,11,12) 98.6111 -DE/DX = 0.0 ! ! A23 A(7,11,16) 117.055 -DE/DX = 0.0 ! ! A24 A(12,11,15) 120.9016 -DE/DX = 0.0 ! ! A25 A(12,11,16) 120.65 -DE/DX = 0.0 ! ! A26 A(15,11,16) 114.2046 -DE/DX = 0.0 ! ! A27 A(11,12,13) 120.9013 -DE/DX = 0.0 ! ! A28 A(11,12,14) 120.6504 -DE/DX = 0.0 ! ! A29 A(13,12,14) 114.2045 -DE/DX = 0.0 ! ! A30 A(6,14,12) 62.8171 -DE/DX = 0.0 ! ! A31 A(1,16,11) 76.5889 -DE/DX = 0.0 ! ! A32 A(4,16,11) 62.8152 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) 169.7458 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) 0.0005 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) 0.0007 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) -169.7446 -DE/DX = 0.0 ! ! D5 D(16,1,3,6) 61.2189 -DE/DX = 0.0 ! ! D6 D(16,1,3,10) -108.5264 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) 0.6991 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 156.9644 -DE/DX = 0.0 ! ! D9 D(3,1,4,5) 170.2603 -DE/DX = 0.0 ! ! D10 D(3,1,4,7) -33.4744 -DE/DX = 0.0 ! ! D11 D(2,1,16,11) 177.1993 -DE/DX = 0.0 ! ! D12 D(3,1,16,11) -60.8646 -DE/DX = 0.0 ! ! D13 D(1,3,6,8) 33.4749 -DE/DX = 0.0 ! ! D14 D(1,3,6,9) -170.2596 -DE/DX = 0.0 ! ! D15 D(1,3,6,14) -85.116 -DE/DX = 0.0 ! ! D16 D(10,3,6,8) -156.9637 -DE/DX = 0.0 ! ! D17 D(10,3,6,9) -0.6982 -DE/DX = 0.0 ! ! D18 D(10,3,6,14) 84.4453 -DE/DX = 0.0 ! ! D19 D(1,4,7,11) 100.0654 -DE/DX = 0.0 ! ! D20 D(1,4,7,15) 122.7367 -DE/DX = 0.0 ! ! D21 D(5,4,7,11) -102.0205 -DE/DX = 0.0 ! ! D22 D(5,4,7,15) -79.3492 -DE/DX = 0.0 ! ! D23 D(16,4,7,11) -6.2333 -DE/DX = 0.0 ! ! D24 D(16,4,7,15) 16.4379 -DE/DX = 0.0 ! ! D25 D(5,4,16,11) 127.4325 -DE/DX = 0.0 ! ! D26 D(7,4,16,11) 13.7698 -DE/DX = 0.0 ! ! D27 D(3,6,14,12) 111.532 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -13.7775 -DE/DX = 0.0 ! ! D29 D(9,6,14,12) -127.439 -DE/DX = 0.0 ! ! D30 D(4,7,11,12) -116.8512 -DE/DX = 0.0 ! ! D31 D(4,7,11,16) 14.1673 -DE/DX = 0.0 ! ! D32 D(7,11,12,13) -75.8364 -DE/DX = 0.0 ! ! D33 D(7,11,12,14) 128.6459 -DE/DX = 0.0 ! ! D34 D(15,11,12,13) 0.0026 -DE/DX = 0.0 ! ! D35 D(15,11,12,14) -155.5151 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 155.5202 -DE/DX = 0.0 ! ! D37 D(16,11,12,14) 0.0026 -DE/DX = 0.0 ! ! D38 D(7,11,16,1) -35.1419 -DE/DX = 0.0 ! ! D39 D(7,11,16,4) -6.5331 -DE/DX = 0.0 ! ! D40 D(12,11,16,1) 84.7309 -DE/DX = 0.0 ! ! D41 D(12,11,16,4) 113.3397 -DE/DX = 0.0 ! ! D42 D(15,11,16,1) -118.215 -DE/DX = 0.0 ! ! D43 D(15,11,16,4) -89.6062 -DE/DX = 0.0 ! ! D44 D(11,12,14,6) -113.3394 -DE/DX = 0.0 ! ! D45 D(13,12,14,6) 89.6065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220758 1.716354 -0.053755 2 1 0 0.206310 2.157672 -0.953883 3 6 0 -1.594002 1.391665 -0.053524 4 6 0 0.603551 1.293357 0.968669 5 1 0 1.677703 1.402322 0.898830 6 6 0 -2.141267 0.644389 0.969135 7 1 0 0.245828 1.198960 1.989240 8 1 0 -1.778835 0.720283 1.989585 9 1 0 -3.150497 0.260751 0.899637 10 1 0 -2.173774 1.594917 -0.953487 11 6 0 0.359218 -0.799702 0.791533 12 6 0 -0.985463 -1.117644 0.791833 13 1 0 -1.463496 -1.511747 1.679873 14 1 0 -1.495647 -1.360961 -0.132350 15 1 0 0.963521 -0.937934 1.679319 16 1 0 0.923940 -0.788822 -0.132899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.411106 2.153726 0.000000 4 C 1.379769 2.145005 2.425651 0.000000 5 H 2.147135 2.483565 3.407513 1.081921 0.000000 6 C 2.425648 3.391038 1.379765 2.820494 3.894090 7 H 2.158524 3.095587 2.755902 1.085560 1.811247 8 H 2.755903 3.830260 2.158521 2.654514 3.688167 9 H 3.407508 4.278083 2.147128 3.894088 4.961321 10 H 2.153726 2.445709 1.089669 3.391040 4.278089 11 C 2.716877 3.437429 3.054714 2.114704 2.568818 12 C 3.054724 3.898146 2.716906 2.892951 3.667988 13 H 3.869173 4.815554 3.384006 3.556277 4.355337 14 H 3.331875 3.994040 2.755511 3.558691 4.332346 15 H 3.383978 4.133993 3.869199 2.369233 2.568272 16 H 2.755450 3.141788 3.331795 2.377304 2.536481 6 7 8 9 10 6 C 0.000000 7 H 2.654503 0.000000 8 H 1.085558 2.080479 0.000000 9 H 1.081921 3.688156 1.811247 0.000000 10 H 2.145002 3.830260 3.095583 2.483557 0.000000 11 C 2.892985 2.332811 2.883912 3.668017 3.898120 12 C 2.114729 2.883837 2.332815 2.568845 3.437471 13 H 2.369271 3.219539 2.275372 2.568363 4.134059 14 H 2.377293 3.753275 2.985696 2.536430 3.141869 15 H 3.556377 2.275401 3.219699 4.355444 4.815560 16 H 3.558661 2.985731 3.753309 4.332295 3.993922 11 12 13 14 15 11 C 0.000000 12 C 1.381758 0.000000 13 H 2.149056 1.082797 0.000000 14 H 2.146880 1.083330 1.818770 0.000000 15 H 1.082800 2.149062 2.493927 3.083602 0.000000 16 H 1.083331 2.146876 3.083605 2.486312 1.818773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260167 0.705641 -0.285079 2 1 0 -1.846298 1.222995 -1.044140 3 6 0 -1.260268 -0.705465 -0.285098 4 6 0 -0.379524 1.410262 0.509743 5 1 0 -0.265759 2.480670 0.400937 6 6 0 -0.379738 -1.410232 0.509713 7 1 0 -0.064026 1.040215 1.480292 8 1 0 -0.064204 -1.040264 1.480279 9 1 0 -0.266121 -2.480651 0.400867 10 1 0 -1.846466 -1.222714 -1.044179 11 6 0 1.456493 0.690789 -0.254047 12 6 0 1.456422 -0.690969 -0.253997 13 1 0 1.983906 -1.247049 0.510845 14 1 0 1.292755 -1.243274 -1.171480 15 1 0 1.984068 1.246878 0.510730 16 1 0 1.292841 1.243038 -1.171568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991624 3.8662317 2.4556838 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42077 -0.30401 0.28785 -0.26962 -0.18320 2 1PX 0.08918 0.01586 0.08312 0.14990 0.01602 3 1PY -0.06852 0.06945 0.20464 0.20393 -0.12114 4 1PZ 0.05900 -0.01161 0.06470 0.17739 -0.00871 5 2 H 1S 0.13872 -0.12362 0.13519 -0.18306 -0.11911 6 3 C 1S 0.42077 -0.30404 -0.28782 -0.26962 0.18319 7 1PX 0.08919 0.01584 -0.08310 0.14987 -0.01603 8 1PY 0.06851 -0.06943 0.20466 -0.20396 -0.12114 9 1PZ 0.05900 -0.01162 -0.06470 0.17738 0.00871 10 4 C 1S 0.34936 -0.08929 0.47058 0.36868 -0.04134 11 1PX -0.04147 0.11784 -0.05603 0.05848 0.16478 12 1PY -0.09845 0.03981 0.01113 0.08494 0.02306 13 1PZ -0.05785 0.03547 -0.05757 0.12103 0.05068 14 5 H 1S 0.12145 -0.01628 0.22680 0.21652 0.00735 15 6 C 1S 0.34936 -0.08934 -0.47058 0.36868 0.04134 16 1PX -0.04146 0.11783 0.05602 0.05847 -0.16478 17 1PY 0.09846 -0.03983 0.01112 -0.08495 0.02308 18 1PZ -0.05785 0.03548 0.05756 0.12103 -0.05069 19 7 H 1S 0.16153 -0.00774 0.17524 0.23629 0.03396 20 8 H 1S 0.16153 -0.00776 -0.17524 0.23629 -0.03396 21 9 H 1S 0.12145 -0.01630 -0.22680 0.21652 -0.00735 22 10 H 1S 0.13872 -0.12363 -0.13518 -0.18306 0.11911 23 11 C 1S 0.27704 0.50618 0.11933 -0.12801 0.40900 24 1PX -0.04593 0.04484 -0.03282 -0.05737 0.03696 25 1PY -0.06285 -0.14402 0.08518 0.08315 0.27843 26 1PZ 0.01256 -0.00509 0.01093 0.06220 -0.00320 27 12 C 1S 0.27704 0.50617 -0.11938 -0.12801 -0.40900 28 1PX -0.04593 0.04486 0.03282 -0.05738 -0.03694 29 1PY 0.06286 0.14402 0.08516 -0.08314 0.27844 30 1PZ 0.01256 -0.00510 -0.01093 0.06220 0.00318 31 13 H 1S 0.11321 0.21068 -0.07934 -0.01904 -0.28971 32 14 H 1S 0.11892 0.19663 -0.08209 -0.05941 -0.27196 33 15 H 1S 0.11321 0.21069 0.07932 -0.01904 0.28971 34 16 H 1S 0.11892 0.19663 0.08207 -0.05942 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.28060 0.00137 0.02506 -0.01990 -0.01977 2 1PX 0.07044 -0.13020 -0.20766 -0.18650 -0.14026 3 1PY -0.16664 0.29724 -0.03799 -0.28609 0.05531 4 1PZ 0.11740 -0.23164 -0.13232 -0.16012 -0.07083 5 2 H 1S -0.25961 0.24391 0.13831 0.04721 0.10223 6 3 C 1S 0.28061 0.00138 0.02505 -0.01989 -0.01978 7 1PX -0.07047 -0.13025 -0.20765 -0.18646 -0.14028 8 1PY -0.16662 -0.29722 0.03803 0.28612 -0.05529 9 1PZ -0.11741 -0.23166 -0.13231 -0.16011 -0.07086 10 4 C 1S 0.23980 0.06011 -0.00923 -0.00422 0.02878 11 1PX 0.14990 -0.01546 0.08312 0.24091 0.00974 12 1PY 0.11915 0.34623 0.09872 0.04814 0.04900 13 1PZ 0.25303 -0.15535 0.15882 0.30682 0.14787 14 5 H 1S 0.18742 0.26314 0.05771 0.03526 0.03386 15 6 C 1S -0.23981 0.06010 -0.00922 -0.00423 0.02877 16 1PX -0.14988 -0.01551 0.08310 0.24090 0.00974 17 1PY 0.11919 -0.34622 -0.09873 -0.04818 -0.04908 18 1PZ -0.25302 -0.15537 0.15883 0.30682 0.14784 19 7 H 1S 0.24393 -0.14805 0.10462 0.23686 0.10530 20 8 H 1S -0.24393 -0.14806 0.10464 0.23686 0.10527 21 9 H 1S -0.18742 0.26313 0.05772 0.03526 0.03392 22 10 H 1S 0.25961 0.24392 0.13830 0.04722 0.10224 23 11 C 1S -0.14379 0.01034 -0.00305 -0.02074 0.02208 24 1PX -0.03183 0.00560 0.20022 -0.10984 -0.11574 25 1PY -0.09366 0.09572 0.04466 0.19079 -0.56138 26 1PZ 0.04974 -0.13627 0.42616 -0.22203 -0.02989 27 12 C 1S 0.14379 0.01035 -0.00305 -0.02074 0.02208 28 1PX 0.03183 0.00560 0.20021 -0.10986 -0.11568 29 1PY -0.09366 -0.09573 -0.04464 -0.19080 0.56139 30 1PZ -0.04970 -0.13627 0.42617 -0.22202 -0.02993 31 13 H 1S 0.07765 -0.02117 0.28216 -0.07457 -0.25521 32 14 H 1S 0.12473 0.11914 -0.24209 0.19874 -0.17007 33 15 H 1S -0.07764 -0.02117 0.28216 -0.07456 -0.25521 34 16 H 1S -0.12475 0.11913 -0.24208 0.19874 -0.17006 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06367 -0.02313 -0.06557 -0.04696 -0.02029 2 1PX -0.14280 0.28476 0.25101 0.04235 0.14718 3 1PY 0.00408 -0.18485 -0.02530 0.38708 0.00541 4 1PZ -0.20134 -0.27607 0.20683 -0.19845 0.13753 5 2 H 1S 0.12696 -0.05461 -0.27257 0.22251 -0.16188 6 3 C 1S 0.06367 -0.02305 0.06559 -0.04697 0.02028 7 1PX 0.14277 0.28452 -0.25133 0.04236 -0.14714 8 1PY 0.00404 0.18479 -0.02552 -0.38708 0.00535 9 1PZ 0.20135 -0.27628 -0.20655 -0.19840 -0.13759 10 4 C 1S -0.05074 0.00705 0.05268 -0.00574 0.01051 11 1PX 0.08752 0.31286 -0.11399 0.07424 -0.10596 12 1PY 0.48469 0.04634 0.01139 -0.32992 0.05688 13 1PZ -0.11759 -0.22644 -0.29459 0.03738 -0.23675 14 5 H 1S 0.34735 0.08498 0.05374 -0.26970 0.06253 15 6 C 1S 0.05074 0.00699 -0.05269 -0.00573 -0.01051 16 1PX -0.08747 0.31297 0.11364 0.07424 0.10600 17 1PY 0.48469 -0.04636 0.01144 0.32990 0.05694 18 1PZ 0.11763 -0.22611 0.29485 0.03731 0.23675 19 7 H 1S -0.18668 -0.09138 -0.20041 0.15852 -0.18449 20 8 H 1S 0.18669 -0.09115 0.20053 0.15846 0.18453 21 9 H 1S -0.34734 0.08491 -0.05387 -0.26968 -0.06260 22 10 H 1S -0.12695 -0.05432 0.27266 0.22244 0.16193 23 11 C 1S -0.02236 -0.01005 0.00110 -0.00357 0.00034 24 1PX -0.00028 -0.30331 -0.11901 -0.16842 0.15852 25 1PY -0.00358 -0.03415 0.00186 0.10866 0.00097 26 1PZ -0.04547 0.18940 -0.26992 0.04925 0.37579 27 12 C 1S 0.02236 -0.01004 -0.00108 -0.00357 -0.00034 28 1PX 0.00026 -0.30317 0.11931 -0.16841 -0.15855 29 1PY -0.00348 0.03419 0.00182 -0.10864 0.00096 30 1PZ 0.04545 0.18971 0.26972 0.04931 -0.37577 31 13 H 1S 0.03494 -0.02488 0.20545 0.00886 -0.28240 32 14 H 1S -0.02448 -0.09182 -0.19973 0.03130 0.27943 33 15 H 1S -0.03499 -0.02513 -0.20542 0.00882 0.28240 34 16 H 1S 0.02446 -0.09158 0.19983 0.03134 -0.27944 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 -0.00049 -0.00637 0.00425 -0.01677 -0.05368 2 1PX -0.20635 0.34194 -0.22892 0.34362 0.30369 3 1PY 0.03528 -0.02188 0.04736 -0.00930 -0.00291 4 1PZ 0.25392 -0.29680 0.20905 -0.29249 -0.29853 5 2 H 1S -0.05373 0.00669 0.03355 0.01098 0.00101 6 3 C 1S 0.00048 -0.00637 0.00425 0.01677 0.05368 7 1PX 0.20682 0.34167 -0.22888 -0.34366 -0.30369 8 1PY 0.03528 0.02179 -0.04733 -0.00927 -0.00287 9 1PZ -0.25432 -0.29646 0.20900 0.29252 0.29853 10 4 C 1S -0.05750 0.04451 0.08129 0.01822 -0.04925 11 1PX -0.46796 0.03552 0.47980 -0.03019 -0.34797 12 1PY 0.16007 -0.03835 -0.14472 -0.00644 0.09823 13 1PZ 0.26443 0.04234 -0.28364 0.02150 0.17992 14 5 H 1S 0.04131 -0.00874 -0.00709 0.00186 -0.02129 15 6 C 1S 0.05756 0.04443 0.08129 -0.01820 0.04925 16 1PX 0.46804 0.03491 0.47983 0.03027 0.34798 17 1PY 0.16006 0.03814 0.14467 -0.00641 0.09819 18 1PZ -0.26437 0.04269 -0.28363 -0.02155 -0.17990 19 7 H 1S -0.00655 0.09705 -0.01203 0.07275 0.01733 20 8 H 1S 0.00668 0.09704 -0.01202 -0.07275 -0.01733 21 9 H 1S -0.04133 -0.00869 -0.00709 -0.00185 0.02129 22 10 H 1S 0.05374 0.00661 0.03355 -0.01098 -0.00101 23 11 C 1S 0.02551 -0.07514 -0.04535 -0.07012 0.05848 24 1PX 0.21828 0.47715 0.21407 0.48717 -0.34847 25 1PY 0.02262 -0.10005 -0.04216 -0.07032 0.05634 26 1PZ -0.10908 -0.18573 -0.09084 -0.19702 0.14648 27 12 C 1S -0.02561 -0.07510 -0.04537 0.07011 -0.05848 28 1PX -0.21765 0.47746 0.21417 -0.48714 0.34848 29 1PY 0.02279 0.09995 0.04214 -0.07025 0.05629 30 1PZ 0.10884 -0.18585 -0.09087 0.19699 -0.14646 31 13 H 1S -0.05219 -0.01004 -0.04854 -0.04306 -0.00080 32 14 H 1S -0.07569 -0.02346 -0.04274 -0.03128 0.00195 33 15 H 1S 0.05218 -0.01012 -0.04856 0.04305 0.00079 34 16 H 1S 0.07565 -0.02355 -0.04274 0.03127 -0.00194 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14340 0.07215 0.00625 0.02409 0.24202 2 1PX 0.05719 0.29669 0.00662 0.00117 0.07232 3 1PY 0.56923 0.06224 -0.03701 0.01726 0.15069 4 1PZ 0.04738 0.29520 -0.00634 0.00459 0.06973 5 2 H 1S -0.11076 0.31074 0.01450 -0.02078 -0.16610 6 3 C 1S 0.14341 0.07213 -0.00622 0.02409 0.24196 7 1PX -0.05711 0.29666 -0.00661 0.00117 0.07227 8 1PY 0.56924 -0.06229 -0.03703 -0.01720 -0.15071 9 1PZ -0.04737 0.29519 0.00635 0.00458 0.06970 10 4 C 1S -0.03956 -0.14401 0.02919 -0.01869 -0.14540 11 1PX 0.13005 0.22022 -0.00106 0.00920 0.10941 12 1PY 0.22591 0.08924 0.00196 0.03997 0.40399 13 1PZ 0.02703 0.31192 0.00550 -0.01830 -0.07988 14 5 H 1S -0.24692 0.04557 -0.02660 -0.02821 -0.29821 15 6 C 1S 0.03956 -0.14400 -0.02922 -0.01864 -0.14537 16 1PX -0.13002 0.22019 0.00108 0.00919 0.10933 17 1PY 0.22592 -0.08928 0.00190 -0.03997 -0.40399 18 1PZ -0.02702 0.31190 -0.00552 -0.01830 -0.07993 19 7 H 1S 0.07519 -0.20589 -0.01951 0.03863 0.28606 20 8 H 1S -0.07519 -0.20589 0.01957 0.03861 0.28608 21 9 H 1S 0.24692 0.04556 0.02656 -0.02825 -0.29823 22 10 H 1S 0.11077 0.31075 -0.01451 -0.02075 -0.16609 23 11 C 1S -0.01088 0.00309 -0.20518 -0.02479 -0.01620 24 1PX 0.00024 -0.01143 0.06807 -0.17225 0.00049 25 1PY 0.02359 0.00185 0.62747 -0.02177 -0.01620 26 1PZ -0.00049 -0.00453 -0.02633 -0.39929 0.04770 27 12 C 1S 0.01088 0.00309 0.20515 -0.02508 -0.01620 28 1PX -0.00023 -0.01142 -0.06826 -0.17211 0.00049 29 1PY 0.02359 -0.00187 0.62751 0.02084 0.01620 30 1PZ 0.00049 -0.00453 0.02570 -0.39933 0.04769 31 13 H 1S 0.00908 0.00537 0.16578 0.41229 -0.02796 32 14 H 1S 0.00329 -0.00747 0.16638 -0.36585 0.06333 33 15 H 1S -0.00908 0.00538 -0.16517 0.41256 -0.02797 34 16 H 1S -0.00328 -0.00746 -0.16693 -0.36560 0.06333 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.35222 0.34027 -0.00623 0.07378 -0.15137 2 1PX -0.24863 -0.13162 -0.05831 -0.04252 -0.07862 3 1PY -0.03116 -0.05530 -0.03317 0.00473 0.28450 4 1PZ -0.17392 -0.15565 -0.08053 -0.07036 -0.10165 5 2 H 1S 0.04823 -0.39978 -0.05181 -0.11421 -0.11032 6 3 C 1S 0.35224 -0.34028 -0.00629 -0.07379 0.15143 7 1PX 0.24865 0.13161 -0.05830 0.04253 0.07865 8 1PY -0.03121 -0.05532 0.03317 0.00473 0.28444 9 1PZ 0.17394 0.15565 -0.08052 0.07037 0.10163 10 4 C 1S 0.21335 -0.16688 0.39966 0.00831 -0.18661 11 1PX -0.23198 -0.01934 0.04588 -0.01075 -0.05089 12 1PY -0.03866 0.11582 0.14268 0.01540 -0.36976 13 1PZ -0.34142 -0.15118 0.14481 0.01119 0.00779 14 5 H 1S -0.14856 -0.00139 -0.38444 -0.00015 0.43425 15 6 C 1S -0.21336 0.16684 0.39967 -0.00833 0.18661 16 1PX 0.23199 0.01934 0.04585 0.01074 0.05086 17 1PY -0.03878 0.11584 -0.14267 0.01540 -0.36975 18 1PZ 0.34142 0.15118 0.14480 -0.01120 -0.00776 19 7 H 1S 0.20146 0.31416 -0.32119 0.00306 0.02467 20 8 H 1S -0.20143 -0.31413 -0.32121 -0.00303 -0.02471 21 9 H 1S 0.14850 0.00143 -0.38443 0.00017 -0.43424 22 10 H 1S -0.04822 0.39979 -0.05176 0.11423 0.11025 23 11 C 1S 0.00714 -0.08898 0.09920 0.47081 -0.02676 24 1PX 0.01919 -0.03850 0.02251 0.13198 0.00499 25 1PY -0.00767 0.02377 0.06791 -0.03108 0.04027 26 1PZ -0.00276 -0.01452 -0.01957 0.06231 0.02915 27 12 C 1S -0.00714 0.08897 0.09920 -0.47077 0.02677 28 1PX -0.01920 0.03850 0.02249 -0.13198 -0.00498 29 1PY -0.00767 0.02378 -0.06791 -0.03109 0.04025 30 1PZ 0.00276 0.01452 -0.01958 -0.06233 -0.02915 31 13 H 1S 0.00311 -0.07166 -0.07821 0.40771 0.02326 32 14 H 1S 0.00440 -0.03595 -0.10352 0.25300 -0.01886 33 15 H 1S -0.00311 0.07167 -0.07822 -0.40773 -0.02327 34 16 H 1S -0.00441 0.03596 -0.10351 -0.25306 0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29821 -0.01263 0.01759 0.06276 2 1PX 0.06806 -0.01035 -0.03853 -0.19797 3 1PY -0.24343 0.02372 0.01494 0.05209 4 1PZ 0.12821 -0.01402 -0.02865 -0.26129 5 2 H 1S 0.39639 -0.01098 -0.05133 -0.28376 6 3 C 1S -0.29819 0.01267 0.01755 -0.06275 7 1PX 0.06809 0.01027 -0.03853 0.19798 8 1PY 0.24347 0.02369 -0.01498 0.05205 9 1PZ 0.12822 0.01396 -0.02865 0.26130 10 4 C 1S 0.09238 0.00129 0.10173 0.31166 11 1PX -0.12662 -0.00459 0.04620 0.02346 12 1PY 0.14321 -0.02439 -0.01125 -0.08963 13 1PZ -0.22872 0.01049 0.05690 0.17359 14 5 H 1S -0.19913 0.02430 -0.06169 -0.10419 15 6 C 1S 0.09242 -0.00105 0.10170 -0.31168 16 1PX -0.12663 0.00469 0.04619 -0.02347 17 1PY -0.14324 -0.02437 0.01129 -0.08962 18 1PZ -0.22874 -0.01036 0.05692 -0.17360 19 7 H 1S 0.17201 -0.01611 -0.12835 -0.38436 20 8 H 1S 0.17201 0.01582 -0.12835 0.38438 21 9 H 1S -0.19921 -0.02446 -0.06163 0.10420 22 10 H 1S 0.39640 0.01087 -0.05131 0.28376 23 11 C 1S -0.04507 0.10718 -0.35931 -0.06476 24 1PX -0.00377 -0.16407 -0.05209 0.01037 25 1PY -0.03320 -0.00557 -0.27293 -0.01618 26 1PZ 0.00747 -0.45111 0.04801 -0.00112 27 12 C 1S -0.04506 -0.10798 -0.35911 0.06479 28 1PX -0.00377 0.16394 -0.05244 -0.01037 29 1PY 0.03320 -0.00495 0.27295 -0.01620 30 1PZ 0.00745 0.45122 0.04699 0.00112 31 13 H 1S 0.04082 -0.27071 0.33173 -0.05595 32 14 H 1S 0.04560 0.42674 0.37379 -0.05671 33 15 H 1S 0.04082 0.27143 0.33108 0.05592 34 16 H 1S 0.04562 -0.42591 0.37471 0.05668 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05278 1.00956 3 1PY 0.02899 -0.02693 0.99309 4 1PZ -0.03461 0.00523 -0.02304 1.05070 5 2 H 1S 0.56720 -0.42548 0.38011 -0.56412 0.86250 6 3 C 1S 0.28490 -0.01662 -0.48757 0.03088 -0.01954 7 1PX -0.01655 0.36981 0.01352 -0.24244 0.00766 8 1PY 0.48757 -0.01366 -0.64804 0.01652 -0.01995 9 1PZ 0.03089 -0.24244 -0.01652 0.31147 -0.01000 10 4 C 1S 0.29853 0.36411 0.23880 0.25177 -0.01270 11 1PX -0.33403 0.19636 -0.30662 -0.62766 0.01419 12 1PY -0.25608 -0.34413 -0.06646 -0.12768 0.00702 13 1PZ -0.27037 -0.51661 -0.18073 0.07683 0.02011 14 5 H 1S -0.01343 -0.01604 -0.00252 -0.00266 -0.01991 15 6 C 1S -0.00276 0.00709 0.00748 -0.01580 0.03982 16 1PX 0.00241 0.00220 -0.02565 0.02079 -0.05911 17 1PY -0.01311 0.01876 0.01552 -0.00114 0.02668 18 1PZ -0.00890 0.01477 -0.00069 -0.01488 -0.02001 19 7 H 1S 0.00167 -0.02993 -0.00607 0.00068 0.07758 20 8 H 1S -0.01653 0.03882 0.01708 -0.03440 0.00759 21 9 H 1S 0.04892 -0.00309 -0.06705 0.00971 -0.01274 22 10 H 1S -0.01954 0.00766 0.01995 -0.01000 -0.01510 23 11 C 1S -0.00181 -0.02101 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0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10056 7 1PX 0.00000 1.00956 8 1PY 0.00000 0.00000 0.99308 9 1PZ 0.00000 0.00000 0.00000 1.05070 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 0.98518 12 1PY 0.00000 1.08813 13 1PZ 0.00000 0.00000 1.07115 14 5 H 1S 0.00000 0.00000 0.00000 0.86534 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 0.98519 17 1PY 0.00000 1.08813 18 1PZ 0.00000 0.00000 1.07116 19 7 H 1S 0.00000 0.00000 0.00000 0.85079 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.86534 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02285 29 1PY 0.00000 0.00000 0.00000 1.02276 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.86255 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00956 3 1PY 0.99309 4 1PZ 1.05070 5 2 H 1S 0.86250 6 3 C 1S 1.10056 7 1PX 1.00956 8 1PY 0.99308 9 1PZ 1.05070 10 4 C 1S 1.12397 11 1PX 0.98518 12 1PY 1.08813 13 1PZ 1.07115 14 5 H 1S 0.86534 15 6 C 1S 1.12397 16 1PX 0.98519 17 1PY 1.08813 18 1PZ 1.07116 19 7 H 1S 0.85079 20 8 H 1S 0.85079 21 9 H 1S 0.86534 22 10 H 1S 0.86250 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02275 26 1PZ 1.11572 27 12 C 1S 1.11901 28 1PX 1.02285 29 1PY 1.02276 30 1PZ 1.11572 31 13 H 1S 0.86255 32 14 H 1S 0.85614 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 4.153907 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153905 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268438 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865341 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268442 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862497 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280325 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280331 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862552 0.000000 0.000000 0.000000 14 H 0.000000 0.856143 0.000000 0.000000 15 H 0.000000 0.000000 0.862550 0.000000 16 H 0.000000 0.000000 0.000000 0.856144 Mulliken charges: 1 1 C -0.153907 2 H 0.137503 3 C -0.153905 4 C -0.268438 5 H 0.134659 6 C -0.268442 7 H 0.149205 8 H 0.149205 9 H 0.134660 10 H 0.137503 11 C -0.280325 12 C -0.280331 13 H 0.137448 14 H 0.143857 15 H 0.137450 16 H 0.143856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016403 3 C -0.016401 4 C 0.015426 6 C 0.015423 11 C 0.000981 12 C 0.000974 APT charges: 1 1 C -0.194378 2 H 0.154275 3 C -0.194366 4 C -0.219729 5 H 0.154926 6 C -0.219737 7 H 0.122226 8 H 0.122227 9 H 0.154925 10 H 0.154273 11 C -0.303753 12 C -0.303762 13 H 0.150694 14 H 0.135705 15 H 0.150698 16 H 0.135701 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040103 3 C -0.040093 4 C 0.057422 6 C 0.057415 11 C -0.017354 12 C -0.017363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440472446949D+02 E-N=-2.461444688377D+02 KE=-2.102707264224D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952668 -0.971433 3 O -0.926216 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588257 -0.586490 9 O -0.530475 -0.499586 10 O -0.512344 -0.489806 11 O -0.501745 -0.505150 12 O -0.462289 -0.453821 13 O -0.461049 -0.480589 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360861 17 O -0.325329 -0.354728 18 V 0.017322 -0.260069 19 V 0.030666 -0.254563 20 V 0.098262 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210097 -0.237065 25 V 0.216292 -0.211598 26 V 0.218228 -0.178892 27 V 0.224918 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189014 31 V 0.239728 -0.207082 32 V 0.244455 -0.201746 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102707264224D+01 Exact polarizability: 62.762 0.000 67.155 6.714 0.000 33.559 Approx polarizability: 52.479 0.000 60.149 7.642 -0.001 24.972 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -948.7463 -2.3726 -1.0761 -0.1765 -0.0063 2.7220 Low frequencies --- 4.0121 145.0651 200.5307 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132576 4.9021951 3.6312439 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 -- -948.7463 145.0651 200.5307 Red. masses -- 6.8314 2.0454 4.7270 Frc consts -- 3.6229 0.0254 0.1120 IR Inten -- 15.7329 0.5779 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 2 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 3 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 4 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 5 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 6 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 7 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 8 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 9 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 10 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 12 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 13 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 14 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -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 -- 272.3232 355.0776 406.8765 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 2 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 3 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 4 6 0.03 0.07 -0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 5 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 6 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 7 1 0.12 0.22 -0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 8 1 0.12 -0.22 -0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 9 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 10 1 -0.33 0.04 0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 11 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 6 0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 13 1 0.03 0.01 0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 14 1 0.20 0.00 0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 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 -- 467.4516 592.4237 662.0246 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5577 3.2337 5.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 2 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 3 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 4 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 5 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 6 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 7 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 8 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 9 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 10 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 13 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 14 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 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 -- 712.9546 796.7929 863.1686 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7715 0.0022 9.0542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 0.01 0.00 0.00 2 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 3 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 0.01 0.00 0.00 4 6 0.00 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 5 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 6 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 7 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 -0.02 -0.01 0.01 8 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 -0.02 0.01 0.01 9 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 10 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 -0.03 0.00 0.03 11 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.03 12 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.03 13 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 -0.22 -0.42 -0.16 14 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 0.04 0.42 -0.26 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 -- 897.9717 924.2077 927.0367 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9058 26.7719 0.8796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 2 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 3 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 4 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 5 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 6 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 7 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 8 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 9 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 10 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 12 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 13 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 14 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 15 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 16 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.6951 973.5347 1035.6176 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4564 2.0768 0.7645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 2 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 3 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 4 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 5 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 6 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 7 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 8 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 9 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 10 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 13 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 14 1 0.21 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 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 -- 1047.8456 1092.2965 1092.6775 Red. masses -- 1.4825 1.2134 1.3315 Frc consts -- 0.9590 0.8529 0.9366 IR Inten -- 10.1478 111.4347 2.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 0.02 0.00 2 1 -0.04 0.20 0.06 0.00 -0.06 0.00 0.00 0.08 0.04 3 6 0.01 0.06 0.07 0.00 0.02 0.02 0.01 0.02 0.00 4 6 -0.01 -0.10 0.04 0.06 -0.02 -0.05 0.06 -0.03 -0.04 5 1 -0.39 -0.05 -0.28 -0.25 0.04 0.15 -0.32 0.03 0.10 6 6 0.01 -0.10 -0.04 0.06 0.02 -0.05 -0.06 -0.03 0.04 7 1 0.15 0.31 0.10 -0.33 0.05 0.11 -0.33 0.14 0.15 8 1 -0.15 0.31 -0.10 -0.33 -0.05 0.11 0.32 0.14 -0.15 9 1 0.39 -0.05 0.28 -0.26 -0.04 0.15 0.32 0.03 -0.09 10 1 0.04 0.20 -0.06 0.00 0.06 0.00 0.00 0.08 -0.04 11 6 -0.03 0.00 0.01 0.04 -0.01 -0.02 0.09 -0.01 -0.02 12 6 0.03 0.00 -0.01 0.05 0.01 -0.02 -0.09 -0.01 0.02 13 1 -0.13 -0.02 0.08 -0.31 -0.07 0.16 0.26 0.09 -0.13 14 1 -0.20 -0.04 0.05 -0.37 -0.08 0.11 0.34 0.01 -0.07 15 1 0.13 -0.02 -0.08 -0.30 0.07 0.16 -0.27 0.09 0.13 16 1 0.20 -0.04 -0.05 -0.36 0.08 0.11 -0.35 0.01 0.07 22 23 24 A A A Frequencies -- 1132.4214 1176.4484 1247.8503 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3246 3.2348 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 3 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 4 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 5 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 6 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 7 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 8 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 9 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 10 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 14 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 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 -- 1298.0812 1306.1342 1324.1644 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1903 0.3239 23.8849 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 3 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 6 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 8 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 9 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 10 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 12 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 13 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 14 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 15 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 16 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2358 1388.7118 1443.9784 Red. masses -- 1.1035 2.1699 3.9006 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6730 15.5368 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 2 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 3 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 4 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 5 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 6 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 7 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 8 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 9 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 10 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 12 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 13 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 14 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.05 -0.12 15 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 16 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 31 32 33 A A A Frequencies -- 1605.9041 1609.7292 2704.6713 Red. masses -- 8.9514 7.0483 1.0872 Frc consts -- 13.6013 10.7607 4.6858 IR Inten -- 1.6007 0.1671 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 2 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 3 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 4 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 5 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 6 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 0.01 0.01 7 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 8 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 9 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 0.01 -0.08 0.00 10 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 0.02 0.02 0.03 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 0.02 0.00 0.05 12 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 13 1 0.11 0.00 0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 14 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 0.26 0.39 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 -- 2708.7043 2711.7429 2735.7969 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4465 10.0125 86.9633 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 3 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 5 1 -0.05 -0.36 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 6 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 7 1 0.18 -0.16 0.53 -0.17 0.16 -0.49 -0.01 0.01 -0.03 8 1 0.18 0.16 0.53 0.17 0.16 0.49 -0.01 -0.01 -0.03 9 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 10 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 13 1 -0.03 0.03 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 14 1 0.00 -0.02 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 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 -- 2752.0775 2758.4331 2762.5905 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8873 90.7774 28.1698 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 2 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 3 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 5 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 6 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 7 1 -0.04 0.03 -0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 8 1 0.04 0.03 0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 9 1 -0.02 0.16 0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 10 1 0.37 0.32 0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 11 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 12 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 13 1 -0.01 0.01 -0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 14 1 0.01 0.02 0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 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 -- 2763.7493 2771.6693 2774.1339 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0819 24.7621 140.9057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 3 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 5 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 6 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 7 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 8 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 9 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 10 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 13 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 14 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 0.07 0.22 0.37 15 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 0.21 0.22 0.31 16 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 -0.07 0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 410.24655 466.79593 734.92411 X 0.99964 0.00003 0.02685 Y -0.00003 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86623 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.6 (Joules/Mol) 81.09360 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.72 288.52 391.81 510.88 585.40 (Kelvin) 672.56 852.36 952.50 1025.78 1146.41 1241.91 1291.98 1329.73 1333.80 1373.59 1400.70 1490.02 1507.61 1571.57 1572.12 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.56 2310.53 2316.04 3891.41 3897.22 3901.59 3936.20 3959.62 3968.76 3974.75 3976.41 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129042D-45 -45.889269 -105.663947 Total V=0 0.357013D+14 13.552683 31.206207 Vib (Bot) 0.328761D-58 -58.483120 -134.662360 Vib (Bot) 1 0.139974D+01 0.146047 0.336286 Vib (Bot) 2 0.994136D+00 -0.002554 -0.005881 Vib (Bot) 3 0.708834D+00 -0.149456 -0.344134 Vib (Bot) 4 0.517883D+00 -0.285768 -0.658006 Vib (Bot) 5 0.435844D+00 -0.360669 -0.830471 Vib (Bot) 6 0.361612D+00 -0.441758 -1.017185 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370378 Vib (V=0) 0.909562D+01 0.958832 2.207793 Vib (V=0) 1 0.198636D+01 0.298058 0.686304 Vib (V=0) 2 0.161279D+01 0.207578 0.477967 Vib (V=0) 3 0.136744D+01 0.135907 0.312938 Vib (V=0) 4 0.121986D+01 0.086311 0.198739 Vib (V=0) 5 0.116329D+01 0.065690 0.151256 Vib (V=0) 6 0.111706D+01 0.048076 0.110700 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134293D+06 5.128054 11.807780 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001415 0.000000680 -0.000000101 2 1 0.000000112 0.000000211 0.000000456 3 6 0.000002750 0.000002238 -0.000001869 4 6 -0.000000122 -0.000003133 -0.000000488 5 1 -0.000000183 0.000000905 -0.000000522 6 6 -0.000000102 -0.000004100 0.000001197 7 1 0.000000295 0.000001239 -0.000000193 8 1 -0.000000275 0.000000511 0.000000348 9 1 -0.000000245 0.000000344 -0.000000028 10 1 -0.000000076 0.000000151 0.000000308 11 6 0.000002816 0.000003801 0.000001491 12 6 -0.000003909 0.000001116 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.00000010,-0.00000011,-0.00000021,-0.00000046,-0.00000275,-0.00000224, 0.00000187,0.00000012,0.00000313,0.00000049,0.00000018,-0.00000091,0.0 0000052,0.00000010,0.00000410,-0.00000120,-0.00000029,-0.00000124,0.00 000019,0.00000028,-0.00000051,-0.00000035,0.00000024,-0.00000034,0.000 00003,0.00000008,-0.00000015,-0.00000031,-0.00000282,-0.00000380,-0.00 000149,0.00000391,-0.00000112,-0.00000067,-0.00000019,0.00000116,0.,-0 .00000063,0.00000022,0.00000029,0.00000068,0.00000106,0.00000087,-0.00 000021,0.00000152,0.00000009|||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 14:58:04 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.22075797,1.7163539343,-0.0537549134 H,0,0.2063100285,2.1576717625,-0.9538828421 C,0,-1.5940015702,1.3916647797,-0.0535243142 C,0,0.6035509364,1.2933571746,0.9686692997 H,0,1.6777031302,1.4023222436,0.8988298936 C,0,-2.1412669029,0.644388593,0.9691346397 H,0,0.2458283022,1.1989598492,1.9892397256 H,0,-1.7788347506,0.72028282,1.9895851396 H,0,-3.1504971517,0.2607508491,0.8996367319 H,0,-2.1737735141,1.5949172926,-0.9534866881 C,0,0.3592178375,-0.7997018827,0.79153312 C,0,-0.9854633747,-1.1176440535,0.7918327153 H,0,-1.4634960779,-1.5117469726,1.6798734125 H,0,-1.4956468806,-1.3609614983,-0.1323498385 H,0,0.963521088,-0.9379342223,1.6793192283 H,0,0.9239404997,-0.7888221792,-0.1328992198 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.7555 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(3,10) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.3773 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.3773 calculate D2E/DX2 analytically ! ! R13 R(7,11) 2.3328 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2754 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3419 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.1412 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 100.4672 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.7127 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 101.2501 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 120.7127 calculate D2E/DX2 analytically ! ! A7 A(1,3,10) 118.3419 calculate D2E/DX2 analytically ! ! A8 A(6,3,10) 120.1412 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.9591 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 121.7652 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 113.3662 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 85.6699 calculate D2E/DX2 analytically ! ! A13 A(7,4,16) 113.8207 calculate D2E/DX2 analytically ! ! A14 A(3,6,8) 121.7653 calculate D2E/DX2 analytically ! ! A15 A(3,6,9) 120.9588 calculate D2E/DX2 analytically ! ! A16 A(3,6,14) 90.3281 calculate D2E/DX2 analytically ! ! A17 A(8,6,9) 113.3664 calculate D2E/DX2 analytically ! ! A18 A(8,6,14) 113.8191 calculate D2E/DX2 analytically ! ! A19 A(9,6,14) 85.6676 calculate D2E/DX2 analytically ! ! A20 A(4,7,11) 64.9002 calculate D2E/DX2 analytically ! ! A21 A(4,7,15) 81.3543 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 98.6111 calculate D2E/DX2 analytically ! ! A23 A(7,11,16) 117.055 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 120.9016 calculate D2E/DX2 analytically ! ! A25 A(12,11,16) 120.65 calculate D2E/DX2 analytically ! ! A26 A(15,11,16) 114.2046 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 120.9013 calculate D2E/DX2 analytically ! ! A28 A(11,12,14) 120.6504 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 114.2045 calculate D2E/DX2 analytically ! ! A30 A(6,14,12) 62.8171 calculate D2E/DX2 analytically ! ! A31 A(1,16,11) 76.5889 calculate D2E/DX2 analytically ! ! A32 A(4,16,11) 62.8152 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) 169.7458 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,10) 0.0005 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) 0.0007 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,10) -169.7446 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,6) 61.2189 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,10) -108.5264 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) 0.6991 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) 156.9644 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,5) 170.2603 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,7) -33.4744 calculate D2E/DX2 analytically ! ! D11 D(2,1,16,11) 177.1993 calculate D2E/DX2 analytically ! ! D12 D(3,1,16,11) -60.8646 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,8) 33.4749 calculate D2E/DX2 analytically ! ! D14 D(1,3,6,9) -170.2596 calculate D2E/DX2 analytically ! ! D15 D(1,3,6,14) -85.116 calculate D2E/DX2 analytically ! ! D16 D(10,3,6,8) -156.9637 calculate D2E/DX2 analytically ! ! D17 D(10,3,6,9) -0.6982 calculate D2E/DX2 analytically ! ! D18 D(10,3,6,14) 84.4453 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,11) 100.0654 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,15) 122.7367 calculate D2E/DX2 analytically ! ! D21 D(5,4,7,11) -102.0205 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,15) -79.3492 calculate D2E/DX2 analytically ! ! D23 D(16,4,7,11) -6.2333 calculate D2E/DX2 analytically ! ! D24 D(16,4,7,15) 16.4379 calculate D2E/DX2 analytically ! ! D25 D(5,4,16,11) 127.4325 calculate D2E/DX2 analytically ! ! D26 D(7,4,16,11) 13.7698 calculate D2E/DX2 analytically ! ! D27 D(3,6,14,12) 111.532 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -13.7775 calculate D2E/DX2 analytically ! ! D29 D(9,6,14,12) -127.439 calculate D2E/DX2 analytically ! ! D30 D(4,7,11,12) -116.8512 calculate D2E/DX2 analytically ! ! D31 D(4,7,11,16) 14.1673 calculate D2E/DX2 analytically ! ! D32 D(7,11,12,13) -75.8364 calculate D2E/DX2 analytically ! ! D33 D(7,11,12,14) 128.6459 calculate D2E/DX2 analytically ! ! D34 D(15,11,12,13) 0.0026 calculate D2E/DX2 analytically ! ! D35 D(15,11,12,14) -155.5151 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 155.5202 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,14) 0.0026 calculate D2E/DX2 analytically ! ! D38 D(7,11,16,1) -35.1419 calculate D2E/DX2 analytically ! ! D39 D(7,11,16,4) -6.5331 calculate D2E/DX2 analytically ! ! D40 D(12,11,16,1) 84.7309 calculate D2E/DX2 analytically ! ! D41 D(12,11,16,4) 113.3397 calculate D2E/DX2 analytically ! ! D42 D(15,11,16,1) -118.215 calculate D2E/DX2 analytically ! ! D43 D(15,11,16,4) -89.6062 calculate D2E/DX2 analytically ! ! D44 D(11,12,14,6) -113.3394 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,6) 89.6065 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 -0.220758 1.716354 -0.053755 2 1 0 0.206310 2.157672 -0.953883 3 6 0 -1.594002 1.391665 -0.053524 4 6 0 0.603551 1.293357 0.968669 5 1 0 1.677703 1.402322 0.898830 6 6 0 -2.141267 0.644389 0.969135 7 1 0 0.245828 1.198960 1.989240 8 1 0 -1.778835 0.720283 1.989585 9 1 0 -3.150497 0.260751 0.899637 10 1 0 -2.173774 1.594917 -0.953487 11 6 0 0.359218 -0.799702 0.791533 12 6 0 -0.985463 -1.117644 0.791833 13 1 0 -1.463496 -1.511747 1.679873 14 1 0 -1.495647 -1.360961 -0.132350 15 1 0 0.963521 -0.937934 1.679319 16 1 0 0.923940 -0.788822 -0.132899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.411106 2.153726 0.000000 4 C 1.379769 2.145005 2.425651 0.000000 5 H 2.147135 2.483565 3.407513 1.081921 0.000000 6 C 2.425648 3.391038 1.379765 2.820494 3.894090 7 H 2.158524 3.095587 2.755902 1.085560 1.811247 8 H 2.755903 3.830260 2.158521 2.654514 3.688167 9 H 3.407508 4.278083 2.147128 3.894088 4.961321 10 H 2.153726 2.445709 1.089669 3.391040 4.278089 11 C 2.716877 3.437429 3.054714 2.114704 2.568818 12 C 3.054724 3.898146 2.716906 2.892951 3.667988 13 H 3.869173 4.815554 3.384006 3.556277 4.355337 14 H 3.331875 3.994040 2.755511 3.558691 4.332346 15 H 3.383978 4.133993 3.869199 2.369233 2.568272 16 H 2.755450 3.141788 3.331795 2.377304 2.536481 6 7 8 9 10 6 C 0.000000 7 H 2.654503 0.000000 8 H 1.085558 2.080479 0.000000 9 H 1.081921 3.688156 1.811247 0.000000 10 H 2.145002 3.830260 3.095583 2.483557 0.000000 11 C 2.892985 2.332811 2.883912 3.668017 3.898120 12 C 2.114729 2.883837 2.332815 2.568845 3.437471 13 H 2.369271 3.219539 2.275372 2.568363 4.134059 14 H 2.377293 3.753275 2.985696 2.536430 3.141869 15 H 3.556377 2.275401 3.219699 4.355444 4.815560 16 H 3.558661 2.985731 3.753309 4.332295 3.993922 11 12 13 14 15 11 C 0.000000 12 C 1.381758 0.000000 13 H 2.149056 1.082797 0.000000 14 H 2.146880 1.083330 1.818770 0.000000 15 H 1.082800 2.149062 2.493927 3.083602 0.000000 16 H 1.083331 2.146876 3.083605 2.486312 1.818773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260167 0.705641 -0.285079 2 1 0 -1.846298 1.222995 -1.044140 3 6 0 -1.260268 -0.705465 -0.285098 4 6 0 -0.379524 1.410262 0.509743 5 1 0 -0.265759 2.480670 0.400937 6 6 0 -0.379738 -1.410232 0.509713 7 1 0 -0.064026 1.040215 1.480292 8 1 0 -0.064204 -1.040264 1.480279 9 1 0 -0.266121 -2.480651 0.400867 10 1 0 -1.846466 -1.222714 -1.044179 11 6 0 1.456493 0.690789 -0.254047 12 6 0 1.456422 -0.690969 -0.253997 13 1 0 1.983906 -1.247049 0.510845 14 1 0 1.292755 -1.243274 -1.171480 15 1 0 1.984068 1.246878 0.510730 16 1 0 1.292841 1.243038 -1.171568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991624 3.8662317 2.4556838 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.381369748948 1.333468710142 -0.538720572500 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.488997821417 2.311125150446 -1.973138434671 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -2.381560639127 -1.333135798452 -0.538756726499 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 -0.717196362132 2.665008599828 0.963274283529 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 14 - 14 -0.502212205878 4.687786023739 0.757660386413 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 15 - 18 -0.717601756266 -2.664952269860 0.963218287318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.120991637535 1.965720815329 2.797347176777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.121328717938 -1.965814444377 2.797322139803 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.502896643823 -4.687751478147 0.757529673482 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 -3.489315769464 -2.310594240381 -1.973212124671 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 2.752372098803 1.305402285997 -0.480078687383 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 C12 Shell 12 SP 6 bf 27 - 30 2.752238091579 -1.305741709472 -0.479984552792 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 H13 Shell 13 S 6 bf 31 - 31 3.749038353397 -2.356581935045 0.965357708157 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 H14 Shell 14 S 6 bf 32 - 32 2.442953389815 -2.349447552789 -2.213777222201 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 H15 Shell 15 S 6 bf 33 - 33 3.749345491811 2.356257765586 0.965140620981 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 2.443115457572 2.349000986546 -2.213942114105 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 144.0472446949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\TS_opt_1.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) = 0.112860179823 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-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=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-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 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42077 -0.30401 0.28785 -0.26962 -0.18320 2 1PX 0.08918 0.01586 0.08312 0.14990 0.01602 3 1PY -0.06852 0.06945 0.20464 0.20393 -0.12114 4 1PZ 0.05900 -0.01161 0.06470 0.17739 -0.00871 5 2 H 1S 0.13872 -0.12362 0.13519 -0.18306 -0.11911 6 3 C 1S 0.42077 -0.30404 -0.28782 -0.26962 0.18319 7 1PX 0.08919 0.01584 -0.08310 0.14987 -0.01603 8 1PY 0.06851 -0.06943 0.20466 -0.20396 -0.12114 9 1PZ 0.05900 -0.01162 -0.06470 0.17738 0.00871 10 4 C 1S 0.34936 -0.08929 0.47058 0.36868 -0.04134 11 1PX -0.04147 0.11784 -0.05603 0.05848 0.16478 12 1PY -0.09845 0.03981 0.01113 0.08494 0.02306 13 1PZ -0.05785 0.03547 -0.05757 0.12103 0.05068 14 5 H 1S 0.12145 -0.01628 0.22680 0.21652 0.00735 15 6 C 1S 0.34936 -0.08934 -0.47058 0.36868 0.04134 16 1PX -0.04146 0.11783 0.05602 0.05847 -0.16478 17 1PY 0.09846 -0.03983 0.01112 -0.08495 0.02308 18 1PZ -0.05785 0.03548 0.05756 0.12103 -0.05069 19 7 H 1S 0.16153 -0.00774 0.17524 0.23629 0.03396 20 8 H 1S 0.16153 -0.00776 -0.17524 0.23629 -0.03396 21 9 H 1S 0.12145 -0.01630 -0.22680 0.21652 -0.00735 22 10 H 1S 0.13872 -0.12363 -0.13518 -0.18306 0.11911 23 11 C 1S 0.27704 0.50618 0.11933 -0.12801 0.40900 24 1PX -0.04593 0.04484 -0.03282 -0.05737 0.03696 25 1PY -0.06285 -0.14402 0.08518 0.08315 0.27843 26 1PZ 0.01256 -0.00509 0.01093 0.06220 -0.00320 27 12 C 1S 0.27704 0.50617 -0.11938 -0.12801 -0.40900 28 1PX -0.04593 0.04486 0.03282 -0.05738 -0.03694 29 1PY 0.06286 0.14402 0.08516 -0.08314 0.27844 30 1PZ 0.01256 -0.00510 -0.01093 0.06220 0.00318 31 13 H 1S 0.11321 0.21068 -0.07934 -0.01904 -0.28971 32 14 H 1S 0.11892 0.19663 -0.08209 -0.05941 -0.27196 33 15 H 1S 0.11321 0.21069 0.07932 -0.01904 0.28971 34 16 H 1S 0.11892 0.19663 0.08207 -0.05942 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.28060 0.00137 0.02506 -0.01990 -0.01977 2 1PX 0.07044 -0.13020 -0.20766 -0.18650 -0.14026 3 1PY -0.16664 0.29724 -0.03799 -0.28609 0.05531 4 1PZ 0.11740 -0.23164 -0.13232 -0.16012 -0.07083 5 2 H 1S -0.25961 0.24391 0.13831 0.04721 0.10223 6 3 C 1S 0.28061 0.00138 0.02505 -0.01989 -0.01978 7 1PX -0.07047 -0.13025 -0.20765 -0.18646 -0.14028 8 1PY -0.16662 -0.29722 0.03803 0.28612 -0.05529 9 1PZ -0.11741 -0.23166 -0.13231 -0.16011 -0.07086 10 4 C 1S 0.23980 0.06011 -0.00923 -0.00422 0.02878 11 1PX 0.14990 -0.01546 0.08312 0.24091 0.00974 12 1PY 0.11915 0.34623 0.09872 0.04814 0.04900 13 1PZ 0.25303 -0.15535 0.15882 0.30682 0.14787 14 5 H 1S 0.18742 0.26314 0.05771 0.03526 0.03386 15 6 C 1S -0.23981 0.06010 -0.00922 -0.00423 0.02877 16 1PX -0.14988 -0.01551 0.08310 0.24090 0.00974 17 1PY 0.11919 -0.34622 -0.09873 -0.04818 -0.04908 18 1PZ -0.25302 -0.15537 0.15883 0.30682 0.14784 19 7 H 1S 0.24393 -0.14805 0.10462 0.23686 0.10530 20 8 H 1S -0.24393 -0.14806 0.10464 0.23686 0.10527 21 9 H 1S -0.18742 0.26313 0.05772 0.03526 0.03392 22 10 H 1S 0.25961 0.24392 0.13830 0.04722 0.10224 23 11 C 1S -0.14379 0.01034 -0.00305 -0.02074 0.02208 24 1PX -0.03183 0.00560 0.20022 -0.10984 -0.11574 25 1PY -0.09366 0.09572 0.04466 0.19079 -0.56138 26 1PZ 0.04974 -0.13627 0.42616 -0.22203 -0.02989 27 12 C 1S 0.14379 0.01035 -0.00305 -0.02074 0.02208 28 1PX 0.03183 0.00560 0.20021 -0.10986 -0.11568 29 1PY -0.09366 -0.09573 -0.04464 -0.19080 0.56139 30 1PZ -0.04970 -0.13627 0.42617 -0.22202 -0.02993 31 13 H 1S 0.07765 -0.02117 0.28216 -0.07457 -0.25521 32 14 H 1S 0.12473 0.11914 -0.24209 0.19874 -0.17007 33 15 H 1S -0.07764 -0.02117 0.28216 -0.07456 -0.25521 34 16 H 1S -0.12475 0.11913 -0.24208 0.19874 -0.17006 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06367 -0.02313 -0.06557 -0.04696 -0.02029 2 1PX -0.14280 0.28476 0.25101 0.04235 0.14718 3 1PY 0.00408 -0.18485 -0.02530 0.38708 0.00541 4 1PZ -0.20134 -0.27607 0.20683 -0.19845 0.13753 5 2 H 1S 0.12696 -0.05461 -0.27257 0.22251 -0.16188 6 3 C 1S 0.06367 -0.02305 0.06559 -0.04697 0.02028 7 1PX 0.14277 0.28452 -0.25133 0.04236 -0.14714 8 1PY 0.00404 0.18479 -0.02552 -0.38708 0.00535 9 1PZ 0.20135 -0.27628 -0.20655 -0.19840 -0.13759 10 4 C 1S -0.05074 0.00705 0.05268 -0.00574 0.01051 11 1PX 0.08752 0.31286 -0.11399 0.07424 -0.10596 12 1PY 0.48469 0.04634 0.01139 -0.32992 0.05688 13 1PZ -0.11759 -0.22644 -0.29459 0.03738 -0.23675 14 5 H 1S 0.34735 0.08498 0.05374 -0.26970 0.06253 15 6 C 1S 0.05074 0.00699 -0.05269 -0.00573 -0.01051 16 1PX -0.08747 0.31297 0.11364 0.07424 0.10600 17 1PY 0.48469 -0.04636 0.01144 0.32990 0.05694 18 1PZ 0.11763 -0.22611 0.29485 0.03731 0.23675 19 7 H 1S -0.18668 -0.09138 -0.20041 0.15852 -0.18449 20 8 H 1S 0.18669 -0.09115 0.20053 0.15846 0.18453 21 9 H 1S -0.34734 0.08491 -0.05387 -0.26968 -0.06260 22 10 H 1S -0.12695 -0.05432 0.27266 0.22244 0.16193 23 11 C 1S -0.02236 -0.01005 0.00110 -0.00357 0.00034 24 1PX -0.00028 -0.30331 -0.11901 -0.16842 0.15852 25 1PY -0.00358 -0.03415 0.00186 0.10866 0.00097 26 1PZ -0.04547 0.18940 -0.26992 0.04925 0.37579 27 12 C 1S 0.02236 -0.01004 -0.00108 -0.00357 -0.00034 28 1PX 0.00026 -0.30317 0.11931 -0.16841 -0.15855 29 1PY -0.00348 0.03419 0.00182 -0.10864 0.00096 30 1PZ 0.04545 0.18971 0.26972 0.04931 -0.37577 31 13 H 1S 0.03494 -0.02488 0.20545 0.00886 -0.28240 32 14 H 1S -0.02448 -0.09182 -0.19973 0.03130 0.27943 33 15 H 1S -0.03499 -0.02513 -0.20542 0.00882 0.28240 34 16 H 1S 0.02446 -0.09158 0.19983 0.03134 -0.27944 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 -0.00049 -0.00637 0.00425 -0.01677 -0.05368 2 1PX -0.20635 0.34194 -0.22892 0.34362 0.30369 3 1PY 0.03528 -0.02188 0.04736 -0.00930 -0.00291 4 1PZ 0.25392 -0.29680 0.20905 -0.29249 -0.29853 5 2 H 1S -0.05373 0.00669 0.03355 0.01098 0.00101 6 3 C 1S 0.00048 -0.00637 0.00425 0.01677 0.05368 7 1PX 0.20682 0.34167 -0.22888 -0.34366 -0.30369 8 1PY 0.03528 0.02179 -0.04733 -0.00927 -0.00287 9 1PZ -0.25432 -0.29646 0.20900 0.29252 0.29853 10 4 C 1S -0.05750 0.04451 0.08129 0.01822 -0.04925 11 1PX -0.46796 0.03552 0.47980 -0.03019 -0.34797 12 1PY 0.16007 -0.03835 -0.14472 -0.00644 0.09823 13 1PZ 0.26443 0.04234 -0.28364 0.02150 0.17992 14 5 H 1S 0.04131 -0.00874 -0.00709 0.00186 -0.02129 15 6 C 1S 0.05756 0.04443 0.08129 -0.01820 0.04925 16 1PX 0.46804 0.03491 0.47983 0.03027 0.34798 17 1PY 0.16006 0.03814 0.14467 -0.00641 0.09819 18 1PZ -0.26437 0.04269 -0.28363 -0.02155 -0.17990 19 7 H 1S -0.00655 0.09705 -0.01203 0.07275 0.01733 20 8 H 1S 0.00668 0.09704 -0.01202 -0.07275 -0.01733 21 9 H 1S -0.04133 -0.00869 -0.00709 -0.00185 0.02129 22 10 H 1S 0.05374 0.00661 0.03355 -0.01098 -0.00101 23 11 C 1S 0.02551 -0.07514 -0.04535 -0.07012 0.05848 24 1PX 0.21828 0.47715 0.21407 0.48717 -0.34847 25 1PY 0.02262 -0.10005 -0.04216 -0.07032 0.05634 26 1PZ -0.10908 -0.18573 -0.09084 -0.19702 0.14648 27 12 C 1S -0.02561 -0.07510 -0.04537 0.07011 -0.05848 28 1PX -0.21765 0.47746 0.21417 -0.48714 0.34848 29 1PY 0.02279 0.09995 0.04214 -0.07025 0.05629 30 1PZ 0.10884 -0.18585 -0.09087 0.19699 -0.14646 31 13 H 1S -0.05219 -0.01004 -0.04854 -0.04306 -0.00080 32 14 H 1S -0.07569 -0.02346 -0.04274 -0.03128 0.00195 33 15 H 1S 0.05218 -0.01012 -0.04856 0.04305 0.00079 34 16 H 1S 0.07565 -0.02355 -0.04274 0.03127 -0.00194 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14340 0.07215 0.00625 0.02409 0.24202 2 1PX 0.05719 0.29669 0.00662 0.00117 0.07232 3 1PY 0.56923 0.06224 -0.03701 0.01726 0.15069 4 1PZ 0.04738 0.29520 -0.00634 0.00459 0.06973 5 2 H 1S -0.11076 0.31074 0.01450 -0.02078 -0.16610 6 3 C 1S 0.14341 0.07213 -0.00622 0.02409 0.24196 7 1PX -0.05711 0.29666 -0.00661 0.00117 0.07227 8 1PY 0.56924 -0.06229 -0.03703 -0.01720 -0.15071 9 1PZ -0.04737 0.29519 0.00635 0.00458 0.06970 10 4 C 1S -0.03956 -0.14401 0.02919 -0.01869 -0.14540 11 1PX 0.13005 0.22022 -0.00106 0.00920 0.10941 12 1PY 0.22591 0.08924 0.00196 0.03997 0.40399 13 1PZ 0.02703 0.31192 0.00550 -0.01830 -0.07988 14 5 H 1S -0.24692 0.04557 -0.02660 -0.02821 -0.29821 15 6 C 1S 0.03956 -0.14400 -0.02922 -0.01864 -0.14537 16 1PX -0.13002 0.22019 0.00108 0.00919 0.10933 17 1PY 0.22592 -0.08928 0.00190 -0.03997 -0.40399 18 1PZ -0.02702 0.31190 -0.00552 -0.01830 -0.07993 19 7 H 1S 0.07519 -0.20589 -0.01951 0.03863 0.28606 20 8 H 1S -0.07519 -0.20589 0.01957 0.03861 0.28608 21 9 H 1S 0.24692 0.04556 0.02656 -0.02825 -0.29823 22 10 H 1S 0.11077 0.31075 -0.01451 -0.02075 -0.16609 23 11 C 1S -0.01088 0.00309 -0.20518 -0.02479 -0.01620 24 1PX 0.00024 -0.01143 0.06807 -0.17225 0.00049 25 1PY 0.02359 0.00185 0.62747 -0.02177 -0.01620 26 1PZ -0.00049 -0.00453 -0.02633 -0.39929 0.04770 27 12 C 1S 0.01088 0.00309 0.20515 -0.02508 -0.01620 28 1PX -0.00023 -0.01142 -0.06826 -0.17211 0.00049 29 1PY 0.02359 -0.00187 0.62751 0.02084 0.01620 30 1PZ 0.00049 -0.00453 0.02570 -0.39933 0.04769 31 13 H 1S 0.00908 0.00537 0.16578 0.41229 -0.02796 32 14 H 1S 0.00329 -0.00747 0.16638 -0.36585 0.06333 33 15 H 1S -0.00908 0.00538 -0.16517 0.41256 -0.02797 34 16 H 1S -0.00328 -0.00746 -0.16693 -0.36560 0.06333 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.35222 0.34027 -0.00623 0.07378 -0.15137 2 1PX -0.24863 -0.13162 -0.05831 -0.04252 -0.07862 3 1PY -0.03116 -0.05530 -0.03317 0.00473 0.28450 4 1PZ -0.17392 -0.15565 -0.08053 -0.07036 -0.10165 5 2 H 1S 0.04823 -0.39978 -0.05181 -0.11421 -0.11032 6 3 C 1S 0.35224 -0.34028 -0.00629 -0.07379 0.15143 7 1PX 0.24865 0.13161 -0.05830 0.04253 0.07865 8 1PY -0.03121 -0.05532 0.03317 0.00473 0.28444 9 1PZ 0.17394 0.15565 -0.08052 0.07037 0.10163 10 4 C 1S 0.21335 -0.16688 0.39966 0.00831 -0.18661 11 1PX -0.23198 -0.01934 0.04588 -0.01075 -0.05089 12 1PY -0.03866 0.11582 0.14268 0.01540 -0.36976 13 1PZ -0.34142 -0.15118 0.14481 0.01119 0.00779 14 5 H 1S -0.14856 -0.00139 -0.38444 -0.00015 0.43425 15 6 C 1S -0.21336 0.16684 0.39967 -0.00833 0.18661 16 1PX 0.23199 0.01934 0.04585 0.01074 0.05086 17 1PY -0.03878 0.11584 -0.14267 0.01540 -0.36975 18 1PZ 0.34142 0.15118 0.14480 -0.01120 -0.00776 19 7 H 1S 0.20146 0.31416 -0.32119 0.00306 0.02467 20 8 H 1S -0.20143 -0.31413 -0.32121 -0.00303 -0.02471 21 9 H 1S 0.14850 0.00143 -0.38443 0.00017 -0.43424 22 10 H 1S -0.04822 0.39979 -0.05176 0.11423 0.11025 23 11 C 1S 0.00714 -0.08898 0.09920 0.47081 -0.02676 24 1PX 0.01919 -0.03850 0.02251 0.13198 0.00499 25 1PY -0.00767 0.02377 0.06791 -0.03108 0.04027 26 1PZ -0.00276 -0.01452 -0.01957 0.06231 0.02915 27 12 C 1S -0.00714 0.08897 0.09920 -0.47077 0.02677 28 1PX -0.01920 0.03850 0.02249 -0.13198 -0.00498 29 1PY -0.00767 0.02378 -0.06791 -0.03109 0.04025 30 1PZ 0.00276 0.01452 -0.01958 -0.06233 -0.02915 31 13 H 1S 0.00311 -0.07166 -0.07821 0.40771 0.02326 32 14 H 1S 0.00440 -0.03595 -0.10352 0.25300 -0.01886 33 15 H 1S -0.00311 0.07167 -0.07822 -0.40773 -0.02327 34 16 H 1S -0.00441 0.03596 -0.10351 -0.25306 0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29821 -0.01263 0.01759 0.06276 2 1PX 0.06806 -0.01035 -0.03853 -0.19797 3 1PY -0.24343 0.02372 0.01494 0.05209 4 1PZ 0.12821 -0.01403 -0.02865 -0.26129 5 2 H 1S 0.39639 -0.01098 -0.05133 -0.28376 6 3 C 1S -0.29819 0.01267 0.01755 -0.06275 7 1PX 0.06809 0.01027 -0.03853 0.19798 8 1PY 0.24347 0.02369 -0.01498 0.05205 9 1PZ 0.12822 0.01396 -0.02865 0.26130 10 4 C 1S 0.09238 0.00129 0.10173 0.31166 11 1PX -0.12662 -0.00459 0.04620 0.02346 12 1PY 0.14321 -0.02439 -0.01125 -0.08963 13 1PZ -0.22872 0.01049 0.05690 0.17359 14 5 H 1S -0.19913 0.02430 -0.06169 -0.10419 15 6 C 1S 0.09242 -0.00105 0.10170 -0.31168 16 1PX -0.12663 0.00469 0.04619 -0.02347 17 1PY -0.14324 -0.02437 0.01129 -0.08962 18 1PZ -0.22874 -0.01036 0.05692 -0.17360 19 7 H 1S 0.17201 -0.01611 -0.12835 -0.38436 20 8 H 1S 0.17201 0.01582 -0.12835 0.38438 21 9 H 1S -0.19921 -0.02446 -0.06163 0.10420 22 10 H 1S 0.39640 0.01087 -0.05131 0.28376 23 11 C 1S -0.04507 0.10718 -0.35931 -0.06476 24 1PX -0.00377 -0.16407 -0.05209 0.01037 25 1PY -0.03320 -0.00557 -0.27293 -0.01618 26 1PZ 0.00747 -0.45111 0.04801 -0.00112 27 12 C 1S -0.04506 -0.10798 -0.35911 0.06479 28 1PX -0.00377 0.16394 -0.05244 -0.01037 29 1PY 0.03320 -0.00495 0.27295 -0.01620 30 1PZ 0.00745 0.45122 0.04698 0.00112 31 13 H 1S 0.04082 -0.27071 0.33173 -0.05595 32 14 H 1S 0.04560 0.42674 0.37379 -0.05671 33 15 H 1S 0.04082 0.27143 0.33108 0.05592 34 16 H 1S 0.04562 -0.42591 0.37471 0.05668 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05278 1.00956 3 1PY 0.02899 -0.02693 0.99309 4 1PZ -0.03461 0.00523 -0.02304 1.05070 5 2 H 1S 0.56720 -0.42548 0.38011 -0.56412 0.86250 6 3 C 1S 0.28490 -0.01662 -0.48757 0.03088 -0.01954 7 1PX -0.01655 0.36981 0.01352 -0.24244 0.00766 8 1PY 0.48757 -0.01366 -0.64804 0.01652 -0.01995 9 1PZ 0.03089 -0.24244 -0.01652 0.31147 -0.01000 10 4 C 1S 0.29853 0.36411 0.23880 0.25177 -0.01270 11 1PX -0.33403 0.19636 -0.30662 -0.62766 0.01419 12 1PY -0.25608 -0.34413 -0.06646 -0.12768 0.00702 13 1PZ -0.27037 -0.51661 -0.18073 0.07683 0.02011 14 5 H 1S -0.01343 -0.01604 -0.00252 -0.00266 -0.01991 15 6 C 1S -0.00276 0.00709 0.00748 -0.01580 0.03982 16 1PX 0.00241 0.00220 -0.02565 0.02079 -0.05911 17 1PY -0.01311 0.01876 0.01552 -0.00114 0.02668 18 1PZ -0.00890 0.01477 -0.00069 -0.01488 -0.02001 19 7 H 1S 0.00167 -0.02993 -0.00607 0.00068 0.07758 20 8 H 1S -0.01653 0.03882 0.01708 -0.03440 0.00759 21 9 H 1S 0.04892 -0.00309 -0.06705 0.00971 -0.01274 22 10 H 1S -0.01954 0.00766 0.01995 -0.01000 -0.01510 23 11 C 1S -0.00181 -0.02101 0.00429 0.02367 0.00421 24 1PX 0.00221 -0.00770 -0.00048 0.01322 -0.02530 25 1PY -0.00068 -0.02388 0.00599 0.02095 0.00142 26 1PZ 0.00571 -0.00272 0.00784 0.00325 0.00861 27 12 C 1S -0.00625 -0.03933 0.00579 0.02948 0.00346 28 1PX 0.01330 0.21619 -0.02322 -0.17255 -0.00330 29 1PY 0.00012 0.02930 -0.00578 -0.02461 -0.00007 30 1PZ -0.00548 -0.08628 0.01110 0.06740 0.00160 31 13 H 1S 0.00203 0.00865 -0.00212 -0.00719 0.00247 32 14 H 1S 0.00161 0.00247 0.00098 -0.00104 0.00308 33 15 H 1S 0.00801 -0.03161 0.00795 0.03353 0.00015 34 16 H 1S 0.00072 -0.02823 0.00429 0.02078 0.00670 6 7 8 9 10 6 3 C 1S 1.10056 7 1PX -0.05278 1.00956 8 1PY -0.02899 0.02693 0.99308 9 1PZ -0.03461 0.00523 0.02304 1.05070 10 4 C 1S -0.00276 0.00709 -0.00748 -0.01580 1.12397 11 1PX 0.00241 0.00220 0.02565 0.02079 0.03118 12 1PY 0.01311 -0.01876 0.01552 0.00113 0.03049 13 1PZ -0.00890 0.01477 0.00069 -0.01488 0.03545 14 5 H 1S 0.04892 -0.00308 0.06705 0.00971 0.55287 15 6 C 1S 0.29853 0.36407 -0.23886 0.25177 -0.03375 16 1PX -0.33399 0.19647 0.30660 -0.62763 -0.04139 17 1PY 0.25613 0.34411 -0.06656 0.12777 -0.02946 18 1PZ -0.27037 -0.51657 0.18081 0.07682 0.01850 19 7 H 1S -0.01653 0.03882 -0.01708 -0.03439 0.55216 20 8 H 1S 0.00167 -0.02993 0.00607 0.00069 0.00452 21 9 H 1S -0.01343 -0.01603 0.00252 -0.00266 0.01343 22 10 H 1S 0.56720 -0.42552 -0.38003 -0.56414 0.03982 23 11 C 1S -0.00625 -0.03933 -0.00579 0.02948 0.01373 24 1PX 0.01330 0.21617 0.02319 -0.17254 -0.13453 25 1PY -0.00012 -0.02933 -0.00578 0.02464 0.01944 26 1PZ -0.00548 -0.08628 -0.01109 0.06740 0.04805 27 12 C 1S -0.00181 -0.02102 -0.00429 0.02367 -0.00427 28 1PX 0.00221 -0.00769 0.00049 0.01322 0.03245 29 1PY 0.00068 0.02388 0.00598 -0.02096 0.00092 30 1PZ 0.00571 -0.00272 -0.00784 0.00324 -0.01398 31 13 H 1S 0.00801 -0.03161 -0.00795 0.03352 0.00897 32 14 H 1S 0.00072 -0.02824 -0.00429 0.02078 0.00882 33 15 H 1S 0.00204 0.00865 0.00212 -0.00719 -0.00044 34 16 H 1S 0.00161 0.00247 -0.00098 -0.00104 0.00666 11 12 13 14 15 11 1PX 0.98518 12 1PY -0.00292 1.08813 13 1PZ 0.02438 -0.04793 1.07115 14 5 H 1S 0.07285 0.80673 -0.10560 0.86534 15 6 C 1S -0.04138 0.02946 0.01850 0.01343 1.12397 16 1PX -0.22931 0.07226 0.12795 0.01322 0.03118 17 1PY -0.07223 0.02696 0.04457 0.00996 -0.03049 18 1PZ 0.12794 -0.04459 -0.11508 -0.00218 0.03545 19 7 H 1S 0.24674 -0.30655 0.70772 -0.00634 0.00452 20 8 H 1S 0.00086 -0.01641 0.00242 0.00060 0.55216 21 9 H 1S 0.01322 -0.00996 -0.00218 0.00219 0.55287 22 10 H 1S -0.05912 -0.02667 -0.02001 -0.01274 -0.01270 23 11 C 1S 0.10900 -0.04827 -0.06670 -0.00498 -0.00427 24 1PX -0.39978 0.14910 0.22199 0.00256 0.03245 25 1PY 0.08582 -0.01735 -0.04993 0.00106 -0.00092 26 1PZ 0.17382 -0.05799 -0.09428 -0.00025 -0.01398 27 12 C 1S 0.00869 0.00408 -0.01255 0.00903 0.01373 28 1PX 0.00866 -0.00737 0.01817 0.00544 -0.13453 29 1PY -0.02250 0.01018 0.01455 0.01366 -0.01942 30 1PZ -0.00303 0.00281 -0.00979 -0.00214 0.04804 31 13 H 1S 0.03439 -0.01418 -0.02079 -0.00197 -0.00044 32 14 H 1S 0.03341 -0.01342 -0.01842 -0.00233 0.00667 33 15 H 1S 0.02490 -0.00040 -0.01253 0.00681 0.00897 34 16 H 1S 0.01389 -0.00271 -0.01079 0.00619 0.00882 16 17 18 19 20 16 1PX 0.98519 17 1PY 0.00293 1.08813 18 1PZ 0.02438 0.04793 1.07116 19 7 H 1S 0.00086 0.01641 0.00242 0.85079 20 8 H 1S 0.24678 0.30649 0.70773 0.04883 0.85079 21 9 H 1S 0.07274 -0.80673 -0.10562 0.00060 -0.00634 22 10 H 1S 0.01419 -0.00702 0.02011 0.00759 0.07758 23 11 C 1S 0.00869 -0.00408 -0.01254 0.00531 -0.00851 24 1PX 0.00866 0.00738 0.01817 -0.02224 0.05383 25 1PY 0.02250 0.01018 -0.01455 -0.00135 -0.00734 26 1PZ -0.00303 -0.00281 -0.00979 0.01235 -0.01924 27 12 C 1S 0.10900 0.04825 -0.06669 -0.00851 0.00531 28 1PX -0.39982 -0.14906 0.22198 0.05383 -0.02224 29 1PY -0.08577 -0.01732 0.04989 0.00734 0.00135 30 1PZ 0.17381 0.05796 -0.09426 -0.01924 0.01235 31 13 H 1S 0.02490 0.00039 -0.01253 0.00585 0.00609 32 14 H 1S 0.01389 0.00271 -0.01080 0.00253 0.00105 33 15 H 1S 0.03440 0.01418 -0.02080 0.00609 0.00585 34 16 H 1S 0.03340 0.01341 -0.01841 0.00105 0.00253 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.01991 0.86250 23 11 C 1S 0.00903 0.00346 1.11901 24 1PX 0.00544 -0.00329 0.01112 1.02285 25 1PY -0.01366 0.00007 0.05837 0.00965 1.02275 26 1PZ -0.00214 0.00160 -0.00608 0.03902 -0.00815 27 12 C 1S -0.00498 0.00421 0.30558 -0.07400 -0.49432 28 1PX 0.00256 -0.02531 -0.07395 0.66165 -0.05186 29 1PY -0.00106 -0.00142 0.49433 0.05171 -0.64642 30 1PZ -0.00025 0.00861 0.03026 -0.22470 0.02014 31 13 H 1S 0.00681 0.00015 -0.00971 0.01902 0.01500 32 14 H 1S 0.00619 0.00670 -0.00745 0.01684 0.01203 33 15 H 1S -0.00197 0.00247 0.55473 0.38388 0.39859 34 16 H 1S -0.00233 0.00308 0.55445 -0.14432 0.39651 26 27 28 29 30 26 1PZ 1.11572 27 12 C 1S 0.03029 1.11901 28 1PX -0.22471 0.01111 1.02285 29 1PY -0.02005 -0.05838 -0.00965 1.02276 30 1PZ 0.19351 -0.00607 0.03901 0.00815 1.11572 31 13 H 1S -0.01896 0.55473 0.38382 -0.39858 0.59520 32 14 H 1S 0.00265 0.55445 -0.14434 -0.39655 -0.69510 33 15 H 1S 0.59515 -0.00971 0.01902 -0.01501 -0.01896 34 16 H 1S -0.69513 -0.00745 0.01684 -0.01203 0.00265 31 32 33 34 31 13 H 1S 0.86255 32 14 H 1S -0.01059 0.85614 33 15 H 1S -0.02606 0.07692 0.86255 34 16 H 1S 0.07692 -0.02616 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00956 3 1PY 0.00000 0.00000 0.99309 4 1PZ 0.00000 0.00000 0.00000 1.05070 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10056 7 1PX 0.00000 1.00956 8 1PY 0.00000 0.00000 0.99308 9 1PZ 0.00000 0.00000 0.00000 1.05070 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 0.98518 12 1PY 0.00000 1.08813 13 1PZ 0.00000 0.00000 1.07115 14 5 H 1S 0.00000 0.00000 0.00000 0.86534 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 0.98519 17 1PY 0.00000 1.08813 18 1PZ 0.00000 0.00000 1.07116 19 7 H 1S 0.00000 0.00000 0.00000 0.85079 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.86534 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02285 29 1PY 0.00000 0.00000 0.00000 1.02276 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.86255 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00956 3 1PY 0.99309 4 1PZ 1.05070 5 2 H 1S 0.86250 6 3 C 1S 1.10056 7 1PX 1.00956 8 1PY 0.99308 9 1PZ 1.05070 10 4 C 1S 1.12397 11 1PX 0.98518 12 1PY 1.08813 13 1PZ 1.07115 14 5 H 1S 0.86534 15 6 C 1S 1.12397 16 1PX 0.98519 17 1PY 1.08813 18 1PZ 1.07116 19 7 H 1S 0.85079 20 8 H 1S 0.85079 21 9 H 1S 0.86534 22 10 H 1S 0.86250 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02275 26 1PZ 1.11572 27 12 C 1S 1.11901 28 1PX 1.02285 29 1PY 1.02276 30 1PZ 1.11572 31 13 H 1S 0.86255 32 14 H 1S 0.85614 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 4.153907 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153905 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268438 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865341 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268442 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862497 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280325 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280331 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862552 0.000000 0.000000 0.000000 14 H 0.000000 0.856143 0.000000 0.000000 15 H 0.000000 0.000000 0.862550 0.000000 16 H 0.000000 0.000000 0.000000 0.856144 Mulliken charges: 1 1 C -0.153907 2 H 0.137503 3 C -0.153905 4 C -0.268438 5 H 0.134659 6 C -0.268442 7 H 0.149205 8 H 0.149205 9 H 0.134660 10 H 0.137503 11 C -0.280325 12 C -0.280331 13 H 0.137448 14 H 0.143857 15 H 0.137450 16 H 0.143856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016403 3 C -0.016401 4 C 0.015426 6 C 0.015423 11 C 0.000981 12 C 0.000974 APT charges: 1 1 C -0.194378 2 H 0.154275 3 C -0.194366 4 C -0.219729 5 H 0.154926 6 C -0.219737 7 H 0.122226 8 H 0.122227 9 H 0.154925 10 H 0.154273 11 C -0.303753 12 C -0.303762 13 H 0.150694 14 H 0.135705 15 H 0.150698 16 H 0.135701 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040103 3 C -0.040092 4 C 0.057422 6 C 0.057415 11 C -0.017354 12 C -0.017363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440472446949D+02 E-N=-2.461444688360D+02 KE=-2.102707264265D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952668 -0.971433 3 O -0.926216 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588257 -0.586490 9 O -0.530475 -0.499586 10 O -0.512344 -0.489806 11 O -0.501745 -0.505150 12 O -0.462289 -0.453821 13 O -0.461049 -0.480589 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360861 17 O -0.325329 -0.354728 18 V 0.017322 -0.260069 19 V 0.030666 -0.254563 20 V 0.098262 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210097 -0.237065 25 V 0.216292 -0.211598 26 V 0.218228 -0.178892 27 V 0.224918 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189014 31 V 0.239728 -0.207082 32 V 0.244455 -0.201746 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102707264265D+01 Exact polarizability: 62.762 0.000 67.155 6.714 0.000 33.559 Approx polarizability: 52.479 0.000 60.149 7.642 -0.001 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7463 -2.3726 -1.0761 -0.1765 -0.0063 2.7220 Low frequencies --- 4.0121 145.0651 200.5307 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132575 4.9021950 3.6312439 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 -- -948.7463 145.0651 200.5307 Red. masses -- 6.8314 2.0454 4.7270 Frc consts -- 3.6229 0.0254 0.1120 IR Inten -- 15.7329 0.5779 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 2 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 3 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 4 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 5 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 6 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 7 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 8 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 9 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 10 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 12 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 13 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 14 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -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 -- 272.3232 355.0776 406.8765 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 2 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 3 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 4 6 0.03 0.07 -0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 5 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 6 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 7 1 0.12 0.22 -0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 8 1 0.12 -0.22 -0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 9 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 10 1 -0.33 0.04 0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 11 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 6 0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 13 1 0.03 0.01 0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 14 1 0.20 0.00 0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 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 -- 467.4516 592.4237 662.0246 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5577 3.2337 5.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 2 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 3 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 4 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 5 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 6 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 7 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 8 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 9 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 10 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 13 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 14 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 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 -- 712.9546 796.7929 863.1686 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7715 0.0022 9.0542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 0.01 0.00 0.00 2 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 3 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 0.01 0.00 0.00 4 6 0.00 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 5 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 6 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 7 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 -0.02 -0.01 0.01 8 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 -0.02 0.01 0.01 9 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 10 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 -0.03 0.00 0.03 11 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.03 12 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.03 13 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 -0.22 -0.42 -0.16 14 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 0.04 0.42 -0.26 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 -- 897.9717 924.2077 927.0367 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9058 26.7719 0.8796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 2 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 3 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 4 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 5 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 6 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 7 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 8 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 9 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 10 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 12 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 13 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 14 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 15 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 16 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.6951 973.5347 1035.6176 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4564 2.0768 0.7645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 2 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 3 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 4 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 5 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 6 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 7 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 8 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 9 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 10 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 13 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 14 1 0.21 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 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 -- 1047.8456 1092.2965 1092.6775 Red. masses -- 1.4825 1.2134 1.3315 Frc consts -- 0.9590 0.8529 0.9366 IR Inten -- 10.1478 111.4347 2.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 0.02 0.00 2 1 -0.04 0.20 0.06 0.00 -0.06 0.00 0.00 0.08 0.04 3 6 0.01 0.06 0.07 0.00 0.02 0.02 0.01 0.02 0.00 4 6 -0.01 -0.10 0.04 0.06 -0.02 -0.05 0.06 -0.03 -0.04 5 1 -0.39 -0.05 -0.28 -0.25 0.04 0.15 -0.32 0.03 0.10 6 6 0.01 -0.10 -0.04 0.06 0.02 -0.05 -0.06 -0.03 0.04 7 1 0.15 0.31 0.10 -0.33 0.05 0.11 -0.33 0.14 0.15 8 1 -0.15 0.31 -0.10 -0.33 -0.05 0.11 0.32 0.14 -0.15 9 1 0.39 -0.05 0.28 -0.26 -0.04 0.15 0.32 0.03 -0.09 10 1 0.04 0.20 -0.06 0.00 0.06 0.00 0.00 0.08 -0.04 11 6 -0.03 0.00 0.01 0.04 -0.01 -0.02 0.09 -0.01 -0.02 12 6 0.03 0.00 -0.01 0.05 0.01 -0.02 -0.09 -0.01 0.02 13 1 -0.13 -0.02 0.08 -0.31 -0.07 0.16 0.26 0.09 -0.13 14 1 -0.20 -0.04 0.05 -0.37 -0.08 0.11 0.34 0.01 -0.07 15 1 0.13 -0.02 -0.08 -0.30 0.07 0.16 -0.27 0.09 0.13 16 1 0.20 -0.04 -0.05 -0.36 0.08 0.11 -0.35 0.01 0.07 22 23 24 A A A Frequencies -- 1132.4214 1176.4484 1247.8503 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3246 3.2348 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 3 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 4 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 5 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 6 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 7 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 8 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 9 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 10 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 14 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 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 -- 1298.0812 1306.1342 1324.1644 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1903 0.3239 23.8849 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 3 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 6 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 8 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 9 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 10 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 12 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 13 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 14 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 15 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 16 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2358 1388.7118 1443.9784 Red. masses -- 1.1035 2.1699 3.9006 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6730 15.5368 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 2 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 3 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 4 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 5 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 6 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 7 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 8 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 9 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 10 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 12 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 13 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 14 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.05 -0.12 15 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 16 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 31 32 33 A A A Frequencies -- 1605.9041 1609.7292 2704.6713 Red. masses -- 8.9514 7.0483 1.0872 Frc consts -- 13.6013 10.7607 4.6858 IR Inten -- 1.6007 0.1671 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 2 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 3 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 4 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 5 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 6 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 0.01 0.01 7 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 8 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 9 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 0.01 -0.08 0.00 10 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 0.02 0.02 0.03 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 0.02 0.00 0.05 12 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 13 1 0.11 0.00 0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 14 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 0.26 0.39 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 -- 2708.7043 2711.7429 2735.7969 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4465 10.0125 86.9633 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 3 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 5 1 -0.05 -0.36 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 6 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 7 1 0.18 -0.16 0.53 -0.17 0.16 -0.49 -0.01 0.01 -0.03 8 1 0.18 0.16 0.53 0.17 0.16 0.49 -0.01 -0.01 -0.03 9 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 10 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 13 1 -0.03 0.03 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 14 1 0.00 -0.02 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 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 -- 2752.0775 2758.4331 2762.5905 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8873 90.7774 28.1698 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 2 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 3 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 5 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 6 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 7 1 -0.04 0.03 -0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 8 1 0.04 0.03 0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 9 1 -0.02 0.16 0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 10 1 0.37 0.32 0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 11 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 12 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 13 1 -0.01 0.01 -0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 14 1 0.01 0.02 0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 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 -- 2763.7493 2771.6693 2774.1339 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0819 24.7621 140.9056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 3 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 5 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 6 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 7 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 8 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 9 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 10 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 13 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 14 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 0.07 0.22 0.37 15 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 0.21 0.22 0.31 16 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 -0.07 0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 410.24655 466.79593 734.92411 X 0.99964 0.00003 0.02685 Y -0.00003 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86623 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.6 (Joules/Mol) 81.09360 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.72 288.52 391.81 510.88 585.40 (Kelvin) 672.56 852.36 952.50 1025.78 1146.41 1241.91 1291.98 1329.73 1333.80 1373.59 1400.70 1490.02 1507.61 1571.57 1572.12 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.56 2310.53 2316.04 3891.41 3897.22 3901.59 3936.20 3959.62 3968.76 3974.75 3976.41 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129042D-45 -45.889269 -105.663947 Total V=0 0.357013D+14 13.552683 31.206207 Vib (Bot) 0.328761D-58 -58.483120 -134.662360 Vib (Bot) 1 0.139974D+01 0.146047 0.336286 Vib (Bot) 2 0.994136D+00 -0.002554 -0.005881 Vib (Bot) 3 0.708834D+00 -0.149456 -0.344134 Vib (Bot) 4 0.517883D+00 -0.285768 -0.658006 Vib (Bot) 5 0.435844D+00 -0.360669 -0.830471 Vib (Bot) 6 0.361612D+00 -0.441758 -1.017185 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370378 Vib (V=0) 0.909562D+01 0.958832 2.207793 Vib (V=0) 1 0.198636D+01 0.298058 0.686304 Vib (V=0) 2 0.161279D+01 0.207578 0.477967 Vib (V=0) 3 0.136744D+01 0.135907 0.312938 Vib (V=0) 4 0.121986D+01 0.086311 0.198739 Vib (V=0) 5 0.116329D+01 0.065690 0.151256 Vib (V=0) 6 0.111706D+01 0.048076 0.110700 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134293D+06 5.128054 11.807780 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001414 0.000000679 -0.000000102 2 1 0.000000112 0.000000211 0.000000457 3 6 0.000002749 0.000002238 -0.000001869 4 6 -0.000000122 -0.000003132 -0.000000488 5 1 -0.000000183 0.000000905 -0.000000522 6 6 -0.000000102 -0.000004099 0.000001197 7 1 0.000000295 0.000001238 -0.000000193 8 1 -0.000000275 0.000000511 0.000000348 9 1 -0.000000245 0.000000344 -0.000000028 10 1 -0.000000076 0.000000151 0.000000307 11 6 0.000002816 0.000003800 0.000001491 12 6 -0.000003909 0.000001116 0.000000668 13 1 0.000000191 -0.000001161 -0.000000009 14 1 0.000000633 -0.000000217 -0.000000295 15 1 -0.000000682 -0.000001064 -0.000000869 16 1 0.000000213 -0.000001523 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004099 RMS 0.000001435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003085 RMS 0.000000612 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 --- -0.13863 0.00261 0.00702 0.00763 0.00983 Eigenvalues --- 0.01099 0.01261 0.01493 0.01734 0.01841 Eigenvalues --- 0.02177 0.02297 0.02636 0.02962 0.03092 Eigenvalues --- 0.04146 0.05038 0.05367 0.05906 0.06439 Eigenvalues --- 0.07384 0.08088 0.08338 0.09017 0.10332 Eigenvalues --- 0.10792 0.11568 0.12774 0.20567 0.23353 Eigenvalues --- 0.24404 0.26040 0.26192 0.26740 0.27449 Eigenvalues --- 0.27549 0.27662 0.27891 0.38840 0.53867 Eigenvalues --- 0.56401 0.64379 Eigenvectors required to have negative eigenvalues: R12 A30 D35 D33 D36 1 -0.33187 -0.30451 0.22768 0.21782 -0.19625 R15 R13 R2 R9 A18 1 0.19172 -0.18259 -0.17917 -0.17689 0.17183 Angle between quadratic step and forces= 80.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R3 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R4 5.20705 0.00000 0.00000 0.00010 0.00010 5.20714 R5 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R8 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R9 4.49245 0.00000 0.00000 0.00001 0.00001 4.49246 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R12 4.49243 0.00000 0.00000 0.00003 0.00003 4.49246 R13 4.40837 0.00000 0.00000 0.00001 0.00001 4.40839 R14 4.29988 0.00000 0.00000 -0.00002 -0.00002 4.29987 R15 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R17 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A3 1.75348 0.00000 0.00000 0.00002 0.00002 1.75351 A4 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A5 1.76715 0.00000 0.00000 0.00001 0.00001 1.76716 A6 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A7 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A8 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A9 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A10 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A11 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A12 1.49522 0.00000 0.00000 -0.00002 -0.00002 1.49520 A13 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98652 A14 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A15 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A16 1.57652 0.00000 0.00000 -0.00002 -0.00002 1.57650 A17 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A18 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A19 1.49518 0.00000 0.00000 0.00002 0.00002 1.49520 A20 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 A21 1.41990 0.00000 0.00000 0.00004 0.00004 1.41994 A22 1.72109 0.00000 0.00000 0.00004 0.00004 1.72113 A23 2.04299 0.00000 0.00000 -0.00003 -0.00003 2.04296 A24 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A25 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A26 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A27 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A28 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A29 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A30 1.09636 0.00000 0.00000 -0.00001 -0.00001 1.09635 A31 1.33673 0.00000 0.00000 -0.00001 -0.00001 1.33672 A32 1.09633 0.00000 0.00000 0.00002 0.00002 1.09635 D1 2.96262 0.00000 0.00000 -0.00001 -0.00001 2.96261 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -2.96260 0.00000 0.00000 -0.00001 -0.00001 -2.96261 D5 1.06847 0.00000 0.00000 -0.00004 -0.00004 1.06843 D6 -1.89414 0.00000 0.00000 -0.00004 -0.00004 -1.89419 D7 0.01220 0.00000 0.00000 -0.00001 -0.00001 0.01219 D8 2.73955 0.00000 0.00000 -0.00002 -0.00002 2.73953 D9 2.97160 0.00000 0.00000 -0.00001 -0.00001 2.97159 D10 -0.58424 0.00000 0.00000 -0.00001 -0.00001 -0.58425 D11 3.09271 0.00000 0.00000 0.00004 0.00004 3.09276 D12 -1.06229 0.00000 0.00000 0.00005 0.00005 -1.06224 D13 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D14 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D15 -1.48555 0.00000 0.00000 0.00001 0.00001 -1.48554 D16 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D17 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D18 1.47385 0.00000 0.00000 0.00001 0.00001 1.47386 D19 1.74647 0.00000 0.00000 0.00000 0.00000 1.74647 D20 2.14216 0.00000 0.00000 -0.00002 -0.00002 2.14214 D21 -1.78059 0.00000 0.00000 0.00000 0.00000 -1.78060 D22 -1.38490 0.00000 0.00000 -0.00003 -0.00003 -1.38493 D23 -0.10879 0.00000 0.00000 -0.00003 -0.00003 -0.10883 D24 0.28690 0.00000 0.00000 -0.00006 -0.00006 0.28684 D25 2.22412 0.00000 0.00000 0.00007 0.00007 2.22419 D26 0.24033 0.00000 0.00000 0.00008 0.00008 0.24041 D27 1.94660 0.00000 0.00000 0.00005 0.00005 1.94665 D28 -0.24046 0.00000 0.00000 0.00006 0.00006 -0.24041 D29 -2.22423 0.00000 0.00000 0.00005 0.00005 -2.22419 D30 -2.03944 0.00000 0.00000 0.00006 0.00006 -2.03937 D31 0.24727 0.00000 0.00000 0.00008 0.00008 0.24734 D32 -1.32359 0.00000 0.00000 -0.00005 -0.00005 -1.32365 D33 2.24530 0.00000 0.00000 -0.00005 -0.00005 2.24525 D34 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D35 -2.71425 0.00000 0.00000 -0.00004 -0.00004 -2.71429 D36 2.71434 0.00000 0.00000 -0.00005 -0.00005 2.71429 D37 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D38 -0.61334 0.00000 0.00000 -0.00004 -0.00004 -0.61338 D39 -0.11402 0.00000 0.00000 -0.00003 -0.00003 -0.11406 D40 1.47883 0.00000 0.00000 -0.00001 -0.00001 1.47883 D41 1.97815 0.00000 0.00000 0.00000 0.00000 1.97815 D42 -2.06324 0.00000 0.00000 -0.00001 -0.00001 -2.06325 D43 -1.56392 0.00000 0.00000 -0.00001 -0.00001 -1.56393 D44 -1.97815 0.00000 0.00000 0.00000 0.00000 -1.97815 D45 1.56393 0.00000 0.00000 0.00000 0.00000 1.56393 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.425978D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,16) 2.7555 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3798 -DE/DX = 0.0 ! ! R6 R(3,10) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0819 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,16) 2.3773 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(6,14) 2.3773 -DE/DX = 0.0 ! ! R13 R(7,11) 2.3328 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2754 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0833 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3419 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.1412 -DE/DX = 0.0 ! ! A3 A(2,1,16) 100.4672 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.7127 -DE/DX = 0.0 ! ! A5 A(3,1,16) 101.2501 -DE/DX = 0.0 ! ! A6 A(1,3,6) 120.7127 -DE/DX = 0.0 ! ! A7 A(1,3,10) 118.3419 -DE/DX = 0.0 ! ! A8 A(6,3,10) 120.1412 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9591 -DE/DX = 0.0 ! ! A10 A(1,4,7) 121.7652 -DE/DX = 0.0 ! ! A11 A(5,4,7) 113.3662 -DE/DX = 0.0 ! ! A12 A(5,4,16) 85.6699 -DE/DX = 0.0 ! ! A13 A(7,4,16) 113.8207 -DE/DX = 0.0 ! ! A14 A(3,6,8) 121.7653 -DE/DX = 0.0 ! ! A15 A(3,6,9) 120.9588 -DE/DX = 0.0 ! ! A16 A(3,6,14) 90.3281 -DE/DX = 0.0 ! ! A17 A(8,6,9) 113.3664 -DE/DX = 0.0 ! ! A18 A(8,6,14) 113.8191 -DE/DX = 0.0 ! ! A19 A(9,6,14) 85.6676 -DE/DX = 0.0 ! ! A20 A(4,7,11) 64.9002 -DE/DX = 0.0 ! ! A21 A(4,7,15) 81.3543 -DE/DX = 0.0 ! ! A22 A(7,11,12) 98.6111 -DE/DX = 0.0 ! ! A23 A(7,11,16) 117.055 -DE/DX = 0.0 ! ! A24 A(12,11,15) 120.9016 -DE/DX = 0.0 ! ! A25 A(12,11,16) 120.65 -DE/DX = 0.0 ! ! A26 A(15,11,16) 114.2046 -DE/DX = 0.0 ! ! A27 A(11,12,13) 120.9013 -DE/DX = 0.0 ! ! A28 A(11,12,14) 120.6504 -DE/DX = 0.0 ! ! A29 A(13,12,14) 114.2045 -DE/DX = 0.0 ! ! A30 A(6,14,12) 62.8171 -DE/DX = 0.0 ! ! A31 A(1,16,11) 76.5889 -DE/DX = 0.0 ! ! A32 A(4,16,11) 62.8152 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) 169.7458 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) 0.0005 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) 0.0007 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) -169.7446 -DE/DX = 0.0 ! ! D5 D(16,1,3,6) 61.2189 -DE/DX = 0.0 ! ! D6 D(16,1,3,10) -108.5264 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) 0.6991 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 156.9644 -DE/DX = 0.0 ! ! D9 D(3,1,4,5) 170.2603 -DE/DX = 0.0 ! ! D10 D(3,1,4,7) -33.4744 -DE/DX = 0.0 ! ! D11 D(2,1,16,11) 177.1993 -DE/DX = 0.0 ! ! D12 D(3,1,16,11) -60.8646 -DE/DX = 0.0 ! ! D13 D(1,3,6,8) 33.4749 -DE/DX = 0.0 ! ! D14 D(1,3,6,9) -170.2596 -DE/DX = 0.0 ! ! D15 D(1,3,6,14) -85.116 -DE/DX = 0.0 ! ! D16 D(10,3,6,8) -156.9637 -DE/DX = 0.0 ! ! D17 D(10,3,6,9) -0.6982 -DE/DX = 0.0 ! ! D18 D(10,3,6,14) 84.4453 -DE/DX = 0.0 ! ! D19 D(1,4,7,11) 100.0654 -DE/DX = 0.0 ! ! D20 D(1,4,7,15) 122.7367 -DE/DX = 0.0 ! ! D21 D(5,4,7,11) -102.0205 -DE/DX = 0.0 ! ! D22 D(5,4,7,15) -79.3492 -DE/DX = 0.0 ! ! D23 D(16,4,7,11) -6.2333 -DE/DX = 0.0 ! ! D24 D(16,4,7,15) 16.4379 -DE/DX = 0.0 ! ! D25 D(5,4,16,11) 127.4325 -DE/DX = 0.0 ! ! D26 D(7,4,16,11) 13.7698 -DE/DX = 0.0 ! ! D27 D(3,6,14,12) 111.532 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -13.7775 -DE/DX = 0.0 ! ! D29 D(9,6,14,12) -127.439 -DE/DX = 0.0 ! ! D30 D(4,7,11,12) -116.8512 -DE/DX = 0.0 ! ! D31 D(4,7,11,16) 14.1673 -DE/DX = 0.0 ! ! D32 D(7,11,12,13) -75.8364 -DE/DX = 0.0 ! ! D33 D(7,11,12,14) 128.6459 -DE/DX = 0.0 ! ! D34 D(15,11,12,13) 0.0026 -DE/DX = 0.0 ! ! D35 D(15,11,12,14) -155.5151 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 155.5202 -DE/DX = 0.0 ! ! D37 D(16,11,12,14) 0.0026 -DE/DX = 0.0 ! ! D38 D(7,11,16,1) -35.1419 -DE/DX = 0.0 ! ! D39 D(7,11,16,4) -6.5331 -DE/DX = 0.0 ! ! D40 D(12,11,16,1) 84.7309 -DE/DX = 0.0 ! ! D41 D(12,11,16,4) 113.3397 -DE/DX = 0.0 ! ! D42 D(15,11,16,1) -118.215 -DE/DX = 0.0 ! ! D43 D(15,11,16,4) -89.6062 -DE/DX = 0.0 ! ! D44 D(11,12,14,6) -113.3394 -DE/DX = 0.0 ! ! 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LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 14:58:07 2018.