Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3328. 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 16-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Method 2 part 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.95975 -0.63467 0. C -0.12979 -1.34191 0.80841 H -0.0178 -2.41397 0.715 C -0.95911 0.80466 -0.00018 C -0.1289 1.51148 0.80839 H 0.26108 -0.94967 1.74147 H -0.01636 2.5834 0.71497 H 0.26155 1.11888 1.74141 H -1.53011 1.29911 -0.78625 H -1.53172 -1.12896 -0.78546 C 1.79172 0.7626 0.04 H 2.25164 1.33768 0.83345 H 1.57486 1.33479 -0.85359 C 1.79124 -0.59435 0.03976 H 1.5738 -1.1659 -0.85412 H 2.25087 -1.17001 0.83296 Add virtual bond connecting atoms C11 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H8 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H8 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H6 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3574 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4393 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.085 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3574 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.085 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.2 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.3159 calculate D2E/DX2 analytically ! ! R13 R(8,11) 2.3158 calculate D2E/DX2 analytically ! ! R14 R(8,12) 2.1983 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.083 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.357 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.083 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.3871 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.9086 calculate D2E/DX2 analytically ! ! A3 A(4,1,10) 116.9723 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8797 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.9616 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 98.5564 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 113.2758 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 102.4828 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 121.3927 calculate D2E/DX2 analytically ! ! A10 A(1,4,9) 116.9626 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 120.9101 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 121.8777 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 122.9514 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 98.5487 calculate D2E/DX2 analytically ! ! A15 A(7,5,8) 113.2885 calculate D2E/DX2 analytically ! ! A16 A(7,5,11) 102.4918 calculate D2E/DX2 analytically ! ! A17 A(5,8,12) 86.2492 calculate D2E/DX2 analytically ! ! A18 A(5,11,12) 86.2201 calculate D2E/DX2 analytically ! ! A19 A(5,11,13) 86.1888 calculate D2E/DX2 analytically ! ! A20 A(5,11,14) 109.8862 calculate D2E/DX2 analytically ! ! A21 A(8,11,13) 113.1164 calculate D2E/DX2 analytically ! ! A22 A(8,11,14) 98.8437 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1531 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.109 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.8776 calculate D2E/DX2 analytically ! ! A26 A(2,14,11) 109.8794 calculate D2E/DX2 analytically ! ! A27 A(2,14,15) 86.2005 calculate D2E/DX2 analytically ! ! A28 A(2,14,16) 86.2186 calculate D2E/DX2 analytically ! ! A29 A(6,14,11) 98.8314 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 113.1313 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 70.1557 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.8667 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.1071 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1659 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -170.8893 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 25.7881 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -60.3417 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -0.9878 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,6) -164.3104 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,14) 109.5597 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -0.0246 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,9) 170.2394 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) -170.3063 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,9) -0.0423 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) 52.097 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) -70.4928 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) 174.9521 calculate D2E/DX2 analytically ! ! D14 D(3,2,14,11) 177.5701 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) 54.9803 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) -59.5747 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,7) 170.9174 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,8) -25.7555 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,11) 60.3651 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,7) 1.0355 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,8) 164.3626 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,11) -109.5168 calculate D2E/DX2 analytically ! ! D23 D(4,5,8,12) 118.1513 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,12) -77.2304 calculate D2E/DX2 analytically ! ! D25 D(4,5,11,12) -174.9316 calculate D2E/DX2 analytically ! ! D26 D(4,5,11,13) 70.5253 calculate D2E/DX2 analytically ! ! D27 D(4,5,11,14) -52.0728 calculate D2E/DX2 analytically ! ! D28 D(7,5,11,12) 59.5973 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,13) -54.9458 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,14) -177.5439 calculate D2E/DX2 analytically ! ! D31 D(5,8,11,12) 122.5422 calculate D2E/DX2 analytically ! ! D32 D(5,11,14,2) -0.0148 calculate D2E/DX2 analytically ! ! D33 D(5,11,14,6) -26.2431 calculate D2E/DX2 analytically ! ! D34 D(5,11,14,15) 98.1377 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,16) -98.2997 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,2) 26.2162 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,6) -0.012 calculate D2E/DX2 analytically ! ! D38 D(8,11,14,15) 124.3687 calculate D2E/DX2 analytically ! ! D39 D(8,11,14,16) -72.0687 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,2) 98.2774 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,6) 72.0491 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.5701 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0075 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,2) -98.1621 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,6) -124.3903 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0096 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 163.553 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 -0.959752 -0.634675 0.000000 2 6 0 -0.129790 -1.341905 0.808411 3 1 0 -0.017798 -2.413969 0.715004 4 6 0 -0.959112 0.804664 -0.000175 5 6 0 -0.128902 1.511479 0.808386 6 1 0 0.261083 -0.949673 1.741469 7 1 0 -0.016362 2.583402 0.714967 8 1 0 0.261547 1.118879 1.741411 9 1 0 -1.530112 1.299106 -0.786250 10 1 0 -1.531717 -1.128960 -0.785456 11 6 0 1.791717 0.762603 0.040005 12 1 0 2.251636 1.337680 0.833448 13 1 0 1.574861 1.334787 -0.853588 14 6 0 1.791239 -0.594354 0.039764 15 1 0 1.573801 -1.165902 -0.854115 16 1 0 2.250866 -1.170006 0.832960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357402 0.000000 3 H 2.136445 1.081938 0.000000 4 C 1.439339 2.439128 3.428871 0.000000 5 C 2.439217 2.853385 3.928131 1.357427 0.000000 6 H 2.149971 1.085000 1.809853 2.756792 2.660828 7 H 3.428875 3.928057 4.997372 2.136379 1.081855 8 H 2.756635 2.660656 3.689520 2.149852 1.084952 9 H 2.164026 3.388036 4.281097 1.090151 2.133391 10 H 1.090139 2.133344 2.488892 2.164127 3.388236 11 C 3.086190 2.951540 3.717604 2.751444 2.200000 12 H 3.859772 3.584968 4.386255 3.359753 2.387006 13 H 3.321394 3.582283 4.364655 2.725869 2.386668 14 C 2.751574 2.200000 2.653217 3.085981 2.951652 15 H 2.725914 2.386879 2.559882 3.320842 3.582105 16 H 3.359832 2.386980 2.590018 3.859715 3.585284 6 7 8 9 10 6 H 0.000000 7 H 3.689621 0.000000 8 H 2.068552 1.809876 0.000000 9 H 3.828153 2.488877 3.103482 0.000000 10 H 3.103486 4.281262 3.828006 2.428067 0.000000 11 C 2.858270 2.653306 2.315844 3.464835 3.912110 12 H 3.165247 2.590304 2.198346 4.114187 4.797804 13 H 3.698525 2.559569 2.916407 3.105908 3.965541 14 C 2.315907 3.717721 2.858448 3.911376 3.465375 15 H 2.916683 4.364391 3.698511 3.964233 3.106496 16 H 2.198447 4.386606 3.165701 4.797307 4.114473 11 12 13 14 15 11 C 0.000000 12 H 1.082494 0.000000 13 H 1.083019 1.817726 0.000000 14 C 1.356957 2.138844 2.136933 0.000000 15 H 2.136836 3.094390 2.500689 1.083036 0.000000 16 H 2.138825 2.507686 3.094417 1.082494 1.817872 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 -1.253452 -0.719288 -0.293004 2 6 0 -0.423490 -1.426519 0.515407 3 1 0 -0.311498 -2.498583 0.422000 4 6 0 -1.252812 0.720051 -0.293179 5 6 0 -0.422602 1.426866 0.515382 6 1 0 -0.032617 -1.034287 1.448464 7 1 0 -0.310062 2.498788 0.421963 8 1 0 -0.032153 1.034265 1.448407 9 1 0 -1.823812 1.214493 -1.079255 10 1 0 -1.825417 -1.213573 -1.078460 11 6 0 1.498017 0.677989 -0.253000 12 1 0 1.957936 1.253067 0.540444 13 1 0 1.281161 1.250173 -1.146593 14 6 0 1.497539 -0.678967 -0.253240 15 1 0 1.280101 -1.250515 -1.147119 16 1 0 1.957166 -1.254619 0.539956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407732 3.7756687 2.4048863 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.368681572098 -1.359258171613 -0.553697645720 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.800279999729 -2.695729416900 0.973977142379 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 H3 Shell 3 S 6 bf 9 - 9 -0.588645187612 -4.721637490122 0.797464967471 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 -2.367472000428 1.360698993286 -0.554028404486 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 C5 Shell 5 SP 6 bf 14 - 17 -0.798601685319 2.696385783243 0.973930466144 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 H6 Shell 6 S 6 bf 18 - 18 -0.061636743143 -1.954518557935 2.737201077299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.585931696783 4.722025802422 0.797393857077 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 -0.060759830075 1.954477741274 2.737092436944 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.446505819224 2.295058215713 -2.039495668079 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 -3.449537807991 -2.293321386808 -2.037994942070 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 2.830841316367 1.281214302857 -0.478099794281 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.699963507655 2.367952874692 1.021291084842 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.421042649029 2.362485149121 -2.166746027518 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.829937765623 -1.283062291027 -0.478554160033 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.419039976357 -2.363130938299 -2.167741289580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.698508005297 -2.370886609133 1.020368879592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6590425490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108683131303 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.46D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.70D-05 Max=6.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.29D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.83D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=7.59D-08 Max=8.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.57D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=9.70D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05884 -0.95762 -0.93321 -0.80524 -0.75247 Alpha occ. eigenvalues -- -0.66018 -0.62070 -0.58878 -0.53647 -0.51501 Alpha occ. eigenvalues -- -0.50737 -0.46088 -0.45558 -0.43933 -0.42893 Alpha occ. eigenvalues -- -0.33490 -0.33318 Alpha virt. eigenvalues -- 0.01647 0.03776 0.09276 0.17704 0.19505 Alpha virt. eigenvalues -- 0.20993 0.21518 0.21692 0.21981 0.22191 Alpha virt. eigenvalues -- 0.22882 0.23615 0.23708 0.23880 0.24630 Alpha virt. eigenvalues -- 0.24633 0.24904 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05884 -0.95762 -0.93321 -0.80524 -0.75247 1 1 C 1S 0.41805 -0.29500 -0.30012 -0.27892 0.17468 2 1PX 0.08839 0.01043 -0.08331 0.14795 -0.01921 3 1PY 0.05851 -0.05769 0.20746 -0.20432 -0.11131 4 1PZ 0.06345 -0.01670 -0.07022 0.18314 0.00656 5 2 C 1S 0.35198 -0.10694 -0.47067 0.36171 0.03038 6 1PX -0.04032 0.10910 0.05876 0.07010 -0.15498 7 1PY 0.09987 -0.04238 0.00286 -0.08642 0.02579 8 1PZ -0.06134 0.04138 0.06582 0.12250 -0.06078 9 3 H 1S 0.12130 -0.02389 -0.22147 0.21515 -0.01332 10 4 C 1S 0.41807 -0.29490 0.30013 -0.27899 -0.17466 11 1PX 0.08832 0.01051 0.08345 0.14806 0.01908 12 1PY -0.05856 0.05774 0.20743 0.20419 -0.11132 13 1PZ 0.06348 -0.01669 0.07022 0.18314 -0.00654 14 5 C 1S 0.35201 -0.10681 0.47072 0.36165 -0.03043 15 1PX -0.04036 0.10908 -0.05876 0.07015 0.15497 16 1PY -0.09985 0.04230 0.00289 0.08638 0.02569 17 1PZ -0.06135 0.04136 -0.06584 0.12251 0.06081 18 6 H 1S 0.16360 -0.01001 -0.17161 0.23432 -0.04858 19 7 H 1S 0.12133 -0.02385 0.22151 0.21513 0.01328 20 8 H 1S 0.16363 -0.00998 0.17163 0.23430 0.04855 21 9 H 1S 0.13869 -0.11941 0.13654 -0.19356 -0.11242 22 10 H 1S 0.13867 -0.11946 -0.13655 -0.19350 0.11246 23 11 C 1S 0.27636 0.51248 0.10370 -0.11750 0.40881 24 1PX -0.04407 0.03591 -0.02882 -0.04639 0.02469 25 1PY -0.06530 -0.15237 0.07641 0.07867 0.28794 26 1PZ 0.01239 -0.00248 0.00918 0.05742 0.00139 27 12 H 1S 0.11416 0.20703 0.07255 -0.00941 0.29298 28 13 H 1S 0.11927 0.19375 0.07559 -0.05136 0.27525 29 14 C 1S 0.27634 0.51244 -0.10389 -0.11752 -0.40880 30 1PX -0.04402 0.03602 0.02885 -0.04644 -0.02446 31 1PY 0.06535 0.15237 0.07632 -0.07864 0.28791 32 1PZ 0.01241 -0.00243 -0.00918 0.05740 -0.00129 33 15 H 1S 0.11926 0.19373 -0.07563 -0.05139 -0.27520 34 16 H 1S 0.11414 0.20701 -0.07262 -0.00942 -0.29296 6 7 8 9 10 O O O O O Eigenvalues -- -0.66018 -0.62070 -0.58878 -0.53647 -0.51501 1 1 C 1S -0.27849 -0.00393 0.02425 -0.01666 -0.01504 2 1PX 0.07041 -0.12489 -0.19514 -0.16116 -0.14164 3 1PY 0.15736 -0.30436 0.03847 0.28259 -0.01041 4 1PZ 0.12068 -0.22969 -0.14312 -0.18539 -0.05988 5 2 C 1S 0.24300 0.06150 -0.00821 -0.00404 0.03419 6 1PX 0.15739 -0.02632 0.08319 0.25626 0.01415 7 1PY -0.12100 -0.35124 -0.10179 -0.04848 -0.06086 8 1PZ 0.25208 -0.15399 0.14841 0.28926 0.16338 9 3 H 1S 0.19264 0.26347 0.06233 0.04108 0.04724 10 4 C 1S 0.27850 -0.00392 0.02424 -0.01668 -0.01504 11 1PX -0.07014 -0.12459 -0.19509 -0.16133 -0.14151 12 1PY 0.15733 0.30442 -0.03834 -0.28252 0.01051 13 1PZ -0.12080 -0.22983 -0.14310 -0.18536 -0.05984 14 5 C 1S -0.24299 0.06148 -0.00816 -0.00404 0.03420 15 1PX -0.15735 -0.02608 0.08317 0.25624 0.01410 16 1PY -0.12095 0.35131 0.10172 0.04827 0.06079 17 1PZ -0.25212 -0.15409 0.14842 0.28937 0.16328 18 6 H 1S 0.24339 -0.15222 0.10047 0.23162 0.10883 19 7 H 1S -0.19265 0.26351 0.06232 0.04102 0.04720 20 8 H 1S -0.24335 -0.15232 0.10047 0.23167 0.10877 21 9 H 1S 0.25541 0.23904 0.14017 0.06028 0.08386 22 10 H 1S -0.25543 0.23902 0.14023 0.06028 0.08396 23 11 C 1S 0.14538 0.01527 -0.00414 -0.02414 0.01201 24 1PX 0.02388 0.00362 0.18993 -0.12398 -0.09023 25 1PY 0.09897 0.07494 0.04412 0.21072 -0.56041 26 1PZ -0.04242 -0.13503 0.43506 -0.21037 -0.04500 27 12 H 1S 0.07813 -0.02790 0.28163 -0.06050 -0.26123 28 13 H 1S 0.12318 0.11301 -0.24436 0.20131 -0.17477 29 14 C 1S -0.14543 0.01528 -0.00413 -0.02411 0.01194 30 1PX -0.02384 0.00357 0.18995 -0.12416 -0.08985 31 1PY 0.09894 -0.07490 -0.04443 -0.21056 0.56052 32 1PZ 0.04251 -0.13502 0.43507 -0.21048 -0.04484 33 15 H 1S -0.12320 0.11298 -0.24441 0.20136 -0.17473 34 16 H 1S -0.07812 -0.02786 0.28167 -0.06051 -0.26130 11 12 13 14 15 O O O O O Eigenvalues -- -0.50737 -0.46088 -0.45558 -0.43933 -0.42893 1 1 C 1S 0.05632 0.07496 -0.02223 0.05024 0.02053 2 1PX 0.15804 -0.24526 0.32185 -0.00706 -0.11373 3 1PY 0.01091 -0.01993 0.12679 0.41670 0.00919 4 1PZ 0.22383 -0.21177 -0.28249 0.16906 -0.12715 5 2 C 1S 0.05115 -0.04334 0.00028 0.00692 -0.00167 6 1PX -0.08036 0.12376 0.30544 -0.04681 0.11009 7 1PY 0.48558 0.05866 -0.01998 -0.32475 0.07148 8 1PZ 0.08464 0.31100 -0.23918 -0.05835 0.20256 9 3 H 1S -0.34104 -0.08232 0.05766 0.27210 -0.06373 10 4 C 1S -0.05633 -0.07468 -0.02305 0.05028 -0.02052 11 1PX -0.15786 0.24177 0.32432 -0.00764 0.11387 12 1PY 0.01073 -0.01897 -0.12737 -0.41663 0.00901 13 1PZ -0.22398 0.21494 -0.28012 0.16928 0.12707 14 5 C 1S -0.05114 0.04330 0.00079 0.00691 0.00164 15 1PX 0.08081 -0.12677 0.30428 -0.04675 -0.10979 16 1PY 0.48560 0.05855 0.02019 0.32468 0.07158 17 1PZ -0.08461 -0.30861 -0.24205 -0.05813 -0.20284 18 6 H 1S 0.16659 0.22966 -0.07250 -0.17306 0.16832 19 7 H 1S 0.34111 0.08176 0.05837 0.27197 0.06379 20 8 H 1S -0.16658 -0.22897 -0.07462 -0.17296 -0.16844 21 9 H 1S 0.15178 -0.27862 -0.03670 -0.22908 -0.14160 22 10 H 1S -0.15186 0.27887 -0.03387 -0.22912 0.14154 23 11 C 1S -0.01514 0.00459 -0.01980 0.00595 0.00379 24 1PX 0.00427 -0.09377 -0.30403 0.14672 0.16898 25 1PY -0.00165 0.00544 -0.05591 -0.06616 0.00323 26 1PZ -0.03441 -0.24508 0.18463 -0.03265 0.39465 27 12 H 1S -0.02372 -0.18063 -0.02553 0.00171 0.30070 28 13 H 1S 0.02059 0.18436 -0.08678 -0.02650 -0.29145 29 14 C 1S 0.01513 -0.00437 -0.01986 0.00590 -0.00379 30 1PX -0.00432 0.09682 -0.30286 0.14669 -0.16941 31 1PY -0.00153 0.00460 0.05611 0.06610 0.00338 32 1PZ 0.03450 0.24312 0.18749 -0.03267 -0.39438 33 15 H 1S -0.02067 -0.18338 -0.08890 -0.02650 0.29143 34 16 H 1S 0.02368 0.18087 -0.02344 0.00164 -0.30063 16 17 18 19 20 O O V V V Eigenvalues -- -0.33490 -0.33318 0.01647 0.03776 0.09276 1 1 C 1S -0.00575 -0.00041 0.00570 -0.01573 0.05105 2 1PX 0.29836 0.26574 -0.28494 0.30650 -0.32976 3 1PY 0.00730 0.03409 -0.04733 0.00230 0.00027 4 1PZ -0.24763 -0.27062 0.24010 -0.24325 0.29611 5 2 C 1S 0.05044 0.04402 0.05597 0.01360 0.03511 6 1PX 0.09631 0.46369 0.47222 -0.07840 0.34324 7 1PY 0.06087 0.13763 0.11977 -0.00713 0.08205 8 1PZ 0.00466 -0.28367 -0.30030 0.05855 -0.19302 9 3 H 1S -0.01791 -0.03238 -0.00601 0.00011 0.01829 10 4 C 1S -0.00581 0.00038 0.00572 0.01576 -0.05111 11 1PX 0.29964 -0.26463 -0.28496 -0.30673 0.32995 12 1PY -0.00778 0.03454 0.04771 0.00266 -0.00010 13 1PZ -0.24846 0.26943 0.23986 0.24315 -0.29589 14 5 C 1S 0.05066 -0.04379 0.05593 -0.01356 -0.03515 15 1PX 0.09808 -0.46329 0.47221 0.07852 -0.34319 16 1PY -0.06149 0.13752 -0.12001 -0.00722 0.08226 17 1PZ 0.00340 0.28362 -0.30015 -0.05866 0.19302 18 6 H 1S 0.08844 0.01482 -0.01356 0.05814 -0.01314 19 7 H 1S -0.01800 0.03219 -0.00605 -0.00016 -0.01821 20 8 H 1S 0.08839 -0.01438 -0.01349 -0.05809 0.01307 21 9 H 1S 0.01423 -0.04231 0.02510 -0.00790 0.00450 22 10 H 1S 0.01418 0.04241 0.02511 0.00780 -0.00432 23 11 C 1S -0.06292 0.03883 -0.02807 0.04776 0.04231 24 1PX 0.52200 0.14670 0.14055 -0.53125 -0.33871 25 1PY -0.08389 0.03130 -0.02756 0.05004 0.03679 26 1PZ -0.19987 -0.08614 -0.05988 0.21065 0.13972 27 12 H 1S -0.01689 0.03246 -0.03888 -0.03509 0.00340 28 13 H 1S -0.02855 0.06528 -0.03274 -0.02627 0.00176 29 14 C 1S -0.06276 -0.03908 -0.02805 -0.04777 -0.04232 30 1PX 0.52260 -0.14461 0.14041 0.53129 0.33873 31 1PY 0.08347 0.03169 0.02747 0.04975 0.03659 32 1PZ -0.20033 0.08533 -0.05984 -0.21071 -0.13977 33 15 H 1S -0.02822 -0.06536 -0.03274 0.02624 -0.00178 34 16 H 1S -0.01682 -0.03255 -0.03891 0.03511 -0.00338 21 22 23 24 25 V V V V V Eigenvalues -- 0.17704 0.19505 0.20993 0.21518 0.21692 1 1 C 1S 0.20723 0.02264 0.03501 0.02389 -0.24449 2 1PX -0.02165 0.27165 0.01013 -0.02534 -0.10759 3 1PY 0.58160 -0.03157 -0.02381 -0.01468 0.14655 4 1PZ -0.02660 0.29562 0.01160 -0.01396 -0.11032 5 2 C 1S 0.01450 -0.10269 -0.02853 -0.04845 0.13803 6 1PX -0.09028 0.20201 0.01282 -0.01255 -0.11972 7 1PY 0.19057 -0.03429 -0.05233 -0.00275 0.42758 8 1PZ 0.00216 0.30668 -0.01232 -0.03890 0.01498 9 3 H 1S 0.24206 0.06703 -0.03218 0.02874 0.31714 10 4 C 1S -0.20724 0.02283 0.03509 -0.02355 -0.24515 11 1PX 0.02204 0.27145 0.01015 0.02547 -0.10858 12 1PY 0.58159 0.03160 0.02386 -0.01448 -0.14718 13 1PZ 0.02627 0.29594 0.01160 0.01415 -0.11100 14 5 C 1S -0.01446 -0.10275 -0.02859 0.04819 0.13862 15 1PX 0.09025 0.20219 0.01289 0.01269 -0.12084 16 1PY 0.19040 0.03440 0.05234 -0.00220 -0.42740 17 1PZ -0.00219 0.30673 -0.01229 0.03882 0.01355 18 6 H 1S -0.08525 -0.25134 0.04073 0.06989 -0.23347 19 7 H 1S -0.24197 0.06685 -0.03214 -0.02911 0.31653 20 8 H 1S 0.08529 -0.25129 0.04073 -0.06950 -0.23237 21 9 H 1S -0.08395 0.35011 -0.02121 0.05095 0.11329 22 10 H 1S 0.08378 0.35024 -0.02114 -0.05110 0.11340 23 11 C 1S -0.00525 0.00796 -0.02460 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-0.01326 -0.06123 -0.07101 -0.37200 28 13 H 1S 0.00474 0.00857 -0.09561 -0.03398 -0.21781 29 14 C 1S -0.00427 -0.07257 0.08821 -0.05116 -0.50406 30 1PX 0.01657 -0.01532 0.00933 -0.01454 -0.09635 31 1PY -0.01917 -0.09733 -0.06175 0.02669 -0.13396 32 1PZ 0.00188 -0.01592 -0.01659 -0.02141 -0.07799 33 15 H 1S -0.00495 -0.00866 -0.09554 0.03424 0.21781 34 16 H 1S -0.01193 0.01329 -0.06121 0.07129 0.37193 31 32 33 34 V V V V Eigenvalues -- 0.23880 0.24630 0.24633 0.24904 1 1 C 1S -0.30697 0.00996 0.00575 0.03674 2 1PX 0.05358 0.00609 -0.03480 -0.19306 3 1PY 0.24552 0.00891 -0.00679 -0.04728 4 1PZ 0.11569 0.00982 -0.02587 -0.25942 5 2 C 1S 0.10504 -0.00565 0.08929 0.32278 6 1PX -0.14496 0.00564 0.03574 0.03672 7 1PY -0.13493 -0.01074 0.01950 0.10633 8 1PZ -0.23988 -0.00037 0.04893 0.16159 9 3 H 1S -0.19777 -0.00964 -0.04750 -0.10259 10 4 C 1S -0.30653 -0.00967 0.00615 -0.03667 11 1PX 0.05338 -0.00775 -0.03410 0.19303 12 1PY -0.24621 0.00923 0.00625 -0.04731 13 1PZ 0.11601 -0.01104 -0.02492 0.25962 14 5 C 1S 0.10565 0.00992 0.08840 -0.32318 15 1PX -0.14470 -0.00391 0.03589 -0.03668 16 1PY 0.13619 -0.01169 -0.01877 0.10648 17 1PZ -0.24002 0.00273 0.04860 -0.16177 18 6 H 1S 0.17793 0.00886 -0.11725 -0.39339 19 7 H 1S -0.19919 0.00738 -0.04779 0.10276 20 8 H 1S 0.17795 -0.01450 -0.11605 0.39385 21 9 H 1S 0.38213 -0.00389 -0.03654 0.26081 22 10 H 1S 0.38200 0.00211 -0.03718 -0.26077 23 11 C 1S -0.03520 0.10732 -0.36462 0.07794 24 1PX -0.00097 -0.16889 -0.02981 -0.00336 25 1PY -0.02621 -0.02715 -0.28185 0.01509 26 1PZ 0.00004 -0.44993 0.04899 0.00523 27 12 H 1S 0.03402 0.28169 0.33041 -0.07296 28 13 H 1S 0.03172 -0.41349 0.38685 -0.06035 29 14 C 1S -0.03569 -0.12480 -0.35913 -0.07740 30 1PX -0.00102 0.16734 -0.03769 0.00342 31 1PY 0.02597 -0.01382 0.28265 0.01466 32 1PZ 0.00004 0.45188 0.02731 -0.00527 33 15 H 1S 0.03191 0.43179 0.36641 0.05979 34 16 H 1S 0.03428 -0.26550 0.34363 0.07244 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10219 2 1PX -0.05188 1.00626 3 1PY -0.02423 0.02276 0.98861 4 1PZ -0.03833 0.01117 0.02536 1.04526 5 2 C 1S 0.31087 0.34933 -0.24854 0.27243 1.12344 6 1PX -0.32473 0.31176 0.29623 -0.66726 0.03579 7 1PY 0.26654 0.34268 -0.06677 0.14012 -0.03028 8 1PZ -0.28190 -0.57884 0.18802 0.10924 0.03648 9 3 H 1S -0.01371 -0.01516 0.00096 -0.00312 0.55332 10 4 C 1S 0.27285 -0.01305 0.48053 0.03066 -0.00311 11 1PX -0.01343 0.28712 -0.01926 -0.16648 0.00458 12 1PY -0.48052 0.01841 -0.66086 -0.02577 0.00878 13 1PZ 0.03076 -0.16634 0.02614 0.22814 -0.01410 14 5 C 1S -0.00311 0.00457 -0.00880 -0.01411 -0.02834 15 1PX 0.00170 0.00656 0.02527 0.01295 -0.03017 16 1PY 0.01544 -0.01664 0.01930 0.00139 0.02330 17 1PZ -0.00848 0.00899 -0.00056 -0.00732 0.01032 18 6 H 1S 0.00244 -0.02576 0.00705 -0.00349 0.55325 19 7 H 1S 0.05086 -0.00338 0.07270 0.01013 0.01150 20 8 H 1S -0.01851 0.02415 -0.02286 -0.02007 0.00370 21 9 H 1S -0.02072 0.00716 -0.02232 -0.00955 0.03893 22 10 H 1S 0.56708 -0.41498 -0.36366 -0.58303 -0.01143 23 11 C 1S -0.00471 -0.02319 -0.00329 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0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.09438 17 1PZ 0.00000 1.06840 18 6 H 1S 0.00000 0.00000 0.84730 19 7 H 1S 0.00000 0.00000 0.00000 0.86202 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84731 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86295 22 10 H 1S 0.00000 0.86294 23 11 C 1S 0.00000 0.00000 1.11793 24 1PX 0.00000 0.00000 0.00000 1.02466 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02759 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11731 27 12 H 1S 0.00000 0.86157 28 13 H 1S 0.00000 0.00000 0.85454 29 14 C 1S 0.00000 0.00000 0.00000 1.11794 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02466 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02760 32 1PZ 0.00000 1.11729 33 15 H 1S 0.00000 0.00000 0.85454 34 16 H 1S 0.00000 0.00000 0.00000 0.86156 Gross orbital populations: 1 1 1 C 1S 1.10219 2 1PX 1.00626 3 1PY 0.98861 4 1PZ 1.04526 5 2 C 1S 1.12344 6 1PX 0.99566 7 1PY 1.09439 8 1PZ 1.06834 9 3 H 1S 0.86202 10 4 C 1S 1.10219 11 1PX 1.00622 12 1PY 0.98863 13 1PZ 1.04524 14 5 C 1S 1.12343 15 1PX 0.99563 16 1PY 1.09438 17 1PZ 1.06840 18 6 H 1S 0.84730 19 7 H 1S 0.86202 20 8 H 1S 0.84731 21 9 H 1S 0.86295 22 10 H 1S 0.86294 23 11 C 1S 1.11793 24 1PX 1.02466 25 1PY 1.02759 26 1PZ 1.11731 27 12 H 1S 0.86157 28 13 H 1S 0.85454 29 14 C 1S 1.11794 30 1PX 1.02466 31 1PY 1.02760 32 1PZ 1.11729 33 15 H 1S 0.85454 34 16 H 1S 0.86156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142313 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281831 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862024 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142277 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281845 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847304 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862021 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847307 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862947 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862941 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861571 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854543 0.000000 0.000000 0.000000 14 C 0.000000 4.287486 0.000000 0.000000 15 H 0.000000 0.000000 0.854539 0.000000 16 H 0.000000 0.000000 0.000000 0.861560 Mulliken charges: 1 1 C -0.142313 2 C -0.281831 3 H 0.137976 4 C -0.142277 5 C -0.281845 6 H 0.152696 7 H 0.137979 8 H 0.152693 9 H 0.137053 10 H 0.137059 11 C -0.287491 12 H 0.138429 13 H 0.145457 14 C -0.287486 15 H 0.145461 16 H 0.138440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005254 2 C 0.008841 4 C -0.005225 5 C 0.008828 11 C -0.003605 14 C -0.003585 APT charges: 1 1 C -0.142313 2 C -0.281831 3 H 0.137976 4 C -0.142277 5 C -0.281845 6 H 0.152696 7 H 0.137979 8 H 0.152693 9 H 0.137053 10 H 0.137059 11 C -0.287491 12 H 0.138429 13 H 0.145457 14 C -0.287486 15 H 0.145461 16 H 0.138440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005254 2 C 0.008841 4 C -0.005225 5 C 0.008828 11 C -0.003605 14 C -0.003585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3252 Y= -0.0003 Z= 0.1330 Tot= 0.3514 N-N= 1.436590425490D+02 E-N=-2.452983776063D+02 KE=-2.102499339161D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058836 -1.073964 2 O -0.957621 -0.974465 3 O -0.933206 -0.943640 4 O -0.805237 -0.816566 5 O -0.752471 -0.778547 6 O -0.660178 -0.681521 7 O -0.620697 -0.612384 8 O -0.588783 -0.586232 9 O -0.536472 -0.502108 10 O -0.515009 -0.490718 11 O -0.507369 -0.505160 12 O -0.460879 -0.479760 13 O -0.455583 -0.447698 14 O -0.439327 -0.447068 15 O -0.428928 -0.459554 16 O -0.334897 -0.355338 17 O -0.333179 -0.357773 18 V 0.016471 -0.262435 19 V 0.037756 -0.252371 20 V 0.092764 -0.219695 21 V 0.177040 -0.175487 22 V 0.195050 -0.200687 23 V 0.209926 -0.237629 24 V 0.215180 -0.160382 25 V 0.216923 -0.197651 26 V 0.219806 -0.165899 27 V 0.221915 -0.242267 28 V 0.228815 -0.244885 29 V 0.236154 -0.196250 30 V 0.237078 -0.235533 31 V 0.238802 -0.203477 32 V 0.246298 -0.200370 33 V 0.246329 -0.227235 34 V 0.249035 -0.209114 Total kinetic energy from orbitals=-2.102499339161D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.130 0.007 57.008 12.431 -0.002 25.935 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022714 0.000003031 0.000014828 2 6 -0.017559583 -0.006831379 0.007022875 3 1 -0.000006289 -0.000001798 0.000008718 4 6 0.000027320 0.000009746 0.000004210 5 6 -0.017596978 0.006775293 0.006975909 6 1 0.000003646 0.000002902 -0.000004277 7 1 0.000013119 0.000036447 0.000006231 8 1 0.000005925 0.000006234 0.000030179 9 1 -0.000015507 0.000003313 0.000010525 10 1 0.000000973 0.000006943 -0.000011283 11 6 0.017566735 -0.006806040 -0.007027083 12 1 -0.000005804 -0.000008699 0.000008823 13 1 -0.000003519 -0.000018208 -0.000007405 14 6 0.017556487 0.006813507 -0.007040955 15 1 0.000002964 0.000006183 0.000007590 16 1 -0.000012203 0.000002523 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.017596978 RMS 0.005804230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016399484 RMS 0.002502474 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 --- -0.01858 0.00170 0.00617 0.00859 0.01025 Eigenvalues --- 0.01186 0.01319 0.01502 0.01624 0.01875 Eigenvalues --- 0.02111 0.02332 0.02541 0.02659 0.03109 Eigenvalues --- 0.03415 0.04036 0.04276 0.04507 0.05448 Eigenvalues --- 0.05860 0.06010 0.06630 0.08081 0.09177 Eigenvalues --- 0.10756 0.10970 0.12154 0.21801 0.22663 Eigenvalues --- 0.25026 0.26078 0.26442 0.27078 0.27233 Eigenvalues --- 0.27332 0.27688 0.27910 0.40327 0.60227 Eigenvalues --- 0.61681 0.69336 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D18 D5 1 -0.52825 -0.49347 0.24577 -0.21663 0.19443 D42 D47 D21 A17 R13 1 0.18020 -0.17563 -0.16938 -0.15791 -0.13546 RFO step: Lambda0=1.325763937D-02 Lambda=-3.66449043D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.02574984 RMS(Int)= 0.00145667 Iteration 2 RMS(Cart)= 0.00113072 RMS(Int)= 0.00086073 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00086073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56512 0.00043 0.00000 0.02426 0.02440 2.58952 R2 2.71996 0.00108 0.00000 -0.03315 -0.03294 2.68702 R3 2.06006 0.00000 0.00000 -0.00105 -0.00105 2.05901 R4 2.04457 0.00000 0.00000 0.00125 0.00125 2.04582 R5 2.05035 -0.00078 0.00000 -0.00006 0.00043 2.05079 R6 4.15740 0.01640 0.00000 -0.15334 -0.15323 4.00416 R7 2.56517 0.00065 0.00000 0.02446 0.02453 2.58969 R8 2.06009 0.00000 0.00000 -0.00104 -0.00104 2.05904 R9 2.04441 0.00004 0.00000 0.00133 0.00133 2.04574 R10 2.05026 -0.00003 0.00000 0.00000 0.00062 2.05088 R11 4.15740 0.01475 0.00000 -0.15573 -0.15606 4.00134 R12 4.37643 0.00341 0.00000 -0.00202 -0.00231 4.37412 R13 4.37631 0.00366 0.00000 -0.00973 -0.00982 4.36649 R14 4.15427 0.00188 0.00000 0.07427 0.07415 4.22843 R15 2.04562 -0.00119 0.00000 0.00007 0.00019 2.04580 R16 2.04661 0.00000 0.00000 0.00113 0.00113 2.04774 R17 2.56428 -0.00108 0.00000 0.02835 0.02814 2.59242 R18 2.04664 -0.00001 0.00000 0.00097 0.00097 2.04761 R19 2.04562 -0.00001 0.00000 0.00071 0.00071 2.04633 A1 2.11861 -0.00004 0.00000 -0.01299 -0.01348 2.10513 A2 2.11025 0.00001 0.00000 -0.00776 -0.00764 2.10261 A3 2.04155 0.00010 0.00000 0.01721 0.01733 2.05889 A4 2.12720 -0.00003 0.00000 -0.01235 -0.01277 2.11444 A5 2.14608 0.00089 0.00000 -0.00957 -0.01165 2.13444 A6 1.72013 0.00323 0.00000 0.03114 0.03140 1.75154 A7 1.97704 -0.00023 0.00000 -0.00156 -0.00345 1.97358 A8 1.78866 -0.00036 0.00000 -0.01405 -0.01416 1.77450 A9 2.11870 0.00022 0.00000 -0.01286 -0.01342 2.10528 A10 2.04138 -0.00002 0.00000 0.01723 0.01738 2.05876 A11 2.11028 -0.00011 0.00000 -0.00786 -0.00769 2.10259 A12 2.12717 -0.00023 0.00000 -0.01365 -0.01411 2.11306 A13 2.14591 0.00043 0.00000 -0.01049 -0.01353 2.13238 A14 1.72000 0.00312 0.00000 0.03274 0.03305 1.75305 A15 1.97726 0.00018 0.00000 0.00010 -0.00103 1.97623 A16 1.78882 -0.00002 0.00000 -0.01075 -0.01097 1.77785 A17 1.50533 0.00489 0.00000 -0.06306 -0.06271 1.44263 A18 1.50482 -0.00097 0.00000 0.04584 0.04598 1.55081 A19 1.50428 0.00072 0.00000 0.06094 0.06190 1.56618 A20 1.91788 -0.00049 0.00000 0.00268 0.00252 1.92040 A21 1.97425 -0.00012 0.00000 0.06576 0.06567 2.03993 A22 1.72515 0.00040 0.00000 -0.00029 0.00047 1.72562 A23 1.99235 -0.00027 0.00000 0.00069 -0.00298 1.98937 A24 2.13120 0.00118 0.00000 -0.01241 -0.01333 2.11787 A25 2.12717 -0.00073 0.00000 -0.01724 -0.01932 2.10784 A26 1.91776 -0.00143 0.00000 0.00048 0.00010 1.91786 A27 1.50448 0.00100 0.00000 0.06431 0.06538 1.56987 A28 1.50480 0.00025 0.00000 0.04853 0.04907 1.55387 A29 1.72493 -0.00010 0.00000 -0.00363 -0.00252 1.72241 A30 1.97451 -0.00013 0.00000 0.06874 0.06852 2.04304 A31 1.22445 0.00036 0.00000 0.04522 0.04510 1.26955 A32 2.12697 -0.00066 0.00000 -0.01712 -0.01926 2.10771 A33 2.13117 0.00075 0.00000 -0.01334 -0.01482 2.11636 A34 1.99257 -0.00001 0.00000 0.00052 -0.00305 1.98952 D1 -2.98258 -0.00044 0.00000 0.01849 0.01835 -2.96423 D2 0.45009 -0.00314 0.00000 0.12051 0.12013 0.57022 D3 -1.05316 0.00142 0.00000 0.01861 0.01808 -1.03508 D4 -0.01724 0.00009 0.00000 -0.00407 -0.00387 -0.02112 D5 -2.86776 -0.00261 0.00000 0.09795 0.09791 -2.76985 D6 1.91218 0.00196 0.00000 -0.00395 -0.00414 1.90803 D7 -0.00043 -0.00006 0.00000 0.00221 0.00220 0.00177 D8 2.97124 0.00051 0.00000 -0.02142 -0.02147 2.94977 D9 -2.97241 -0.00057 0.00000 0.02619 0.02620 -2.94621 D10 -0.00074 0.00001 0.00000 0.00257 0.00253 0.00180 D11 0.90926 -0.00158 0.00000 -0.00139 -0.00129 0.90797 D12 -1.23033 -0.00104 0.00000 -0.00795 -0.00720 -1.23753 D13 3.05349 -0.00090 0.00000 0.00316 0.00257 3.05606 D14 3.09918 -0.00051 0.00000 -0.00775 -0.00822 3.09096 D15 0.95959 0.00003 0.00000 -0.01430 -0.01412 0.94547 D16 -1.03978 0.00017 0.00000 -0.00319 -0.00436 -1.04413 D17 2.98307 0.00092 0.00000 -0.01744 -0.01750 2.96558 D18 -0.44952 0.00258 0.00000 -0.12164 -0.12124 -0.57076 D19 1.05357 -0.00122 0.00000 -0.02230 -0.02180 1.03177 D20 0.01807 0.00031 0.00000 0.00472 0.00437 0.02244 D21 2.86867 0.00197 0.00000 -0.09947 -0.09938 2.76929 D22 -1.91143 -0.00182 0.00000 -0.00014 0.00007 -1.91136 D23 2.06213 -0.00014 0.00000 0.07945 0.07910 2.14123 D24 -1.34792 0.00133 0.00000 -0.01861 -0.01906 -1.36698 D25 -3.05313 0.00056 0.00000 0.00192 0.00183 -3.05130 D26 1.23090 0.00080 0.00000 0.01224 0.01142 1.24232 D27 -0.90884 0.00138 0.00000 0.00678 0.00652 -0.90232 D28 1.04017 -0.00037 0.00000 0.00793 0.00840 1.04857 D29 -0.95899 -0.00012 0.00000 0.01825 0.01799 -0.94099 D30 -3.09873 0.00045 0.00000 0.01279 0.01309 -3.08564 D31 2.13876 0.00017 0.00000 0.01245 0.01408 2.15284 D32 -0.00026 0.00020 0.00000 -0.00274 -0.00270 -0.00296 D33 -0.45803 0.00085 0.00000 -0.00667 -0.00612 -0.46414 D34 1.71283 0.00019 0.00000 0.07098 0.07083 1.78366 D35 -1.71565 0.00052 0.00000 -0.05840 -0.05794 -1.77360 D36 0.45756 -0.00031 0.00000 0.00284 0.00226 0.45982 D37 -0.00021 0.00034 0.00000 -0.00108 -0.00115 -0.00136 D38 2.17064 -0.00032 0.00000 0.07656 0.07580 2.24644 D39 -1.25784 0.00001 0.00000 -0.05282 -0.05298 -1.31081 D40 1.71526 -0.00082 0.00000 0.05146 0.05102 1.76628 D41 1.25749 -0.00017 0.00000 0.04753 0.04761 1.30510 D42 -2.85484 -0.00082 0.00000 0.12518 0.12456 -2.73028 D43 -0.00013 -0.00050 0.00000 -0.00421 -0.00422 -0.00435 D44 -1.71325 -0.00005 0.00000 -0.07366 -0.07347 -1.78673 D45 -2.17102 0.00060 0.00000 -0.07758 -0.07689 -2.24791 D46 -0.00017 -0.00006 0.00000 0.00006 0.00006 -0.00010 D47 2.85454 0.00027 0.00000 -0.12932 -0.12871 2.72583 Item Value Threshold Converged? Maximum Force 0.016399 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.077861 0.001800 NO RMS Displacement 0.025913 0.001200 NO Predicted change in Energy= 5.287557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971394 -0.625753 0.002067 2 6 0 -0.099283 -1.323629 0.795893 3 1 0 0.023405 -2.393729 0.686997 4 6 0 -0.971061 0.796155 0.001736 5 6 0 -0.097243 1.494221 0.793670 6 1 0 0.227488 -0.954174 1.762562 7 1 0 0.023709 2.564362 0.683682 8 1 0 0.229478 1.123593 1.759960 9 1 0 -1.546264 1.306945 -0.769926 10 1 0 -1.545403 -1.136747 -0.770324 11 6 0 1.750976 0.769314 0.057424 12 1 0 2.255548 1.331025 0.833242 13 1 0 1.597803 1.325213 -0.860042 14 6 0 1.750382 -0.602532 0.055255 15 1 0 1.596631 -1.155236 -0.863958 16 1 0 2.258432 -1.165871 0.828003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370316 0.000000 3 H 2.141142 1.082601 0.000000 4 C 1.421909 2.425730 3.410851 0.000000 5 C 2.425915 2.817851 3.891283 1.370406 0.000000 6 H 2.155114 1.085230 1.808538 2.756933 2.653081 7 H 3.410523 3.891554 4.958092 2.140367 1.082557 8 H 2.755448 2.650736 3.683106 2.154034 1.085278 9 H 2.159113 3.386068 4.275683 1.089599 2.139992 10 H 1.089582 2.139912 2.482931 2.159179 3.386035 11 C 3.059506 2.889499 3.658648 2.722739 2.117419 12 H 3.864322 3.548776 4.344841 3.374684 2.358776 13 H 3.339202 3.555079 4.324649 2.760728 2.374132 14 C 2.722394 2.118912 2.567087 3.060301 2.890561 15 H 2.761360 2.378989 2.532660 3.339221 3.554795 16 H 3.377228 2.363205 2.553990 3.868060 3.553375 6 7 8 9 10 6 H 0.000000 7 H 3.685865 0.000000 8 H 2.077770 1.810119 0.000000 9 H 3.830450 2.481711 3.096321 0.000000 10 H 3.097093 4.274863 3.829057 2.443692 0.000000 11 C 2.863376 2.568628 2.310649 3.441707 3.896710 12 H 3.193556 2.554328 2.237586 4.126076 4.807135 13 H 3.735160 2.529099 2.962663 3.145411 3.993624 14 C 2.314683 3.661357 2.863333 3.898063 3.439355 15 H 2.968769 4.324891 3.734584 3.993616 3.143483 16 H 2.245651 4.350799 3.197943 4.810811 4.126095 11 12 13 14 15 11 C 0.000000 12 H 1.082592 0.000000 13 H 1.083619 1.816555 0.000000 14 C 1.371847 2.144551 2.139450 0.000000 15 H 2.139313 3.081583 2.480453 1.083547 0.000000 16 H 2.143886 2.496903 3.080816 1.082869 1.816818 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 -1.260535 -0.715475 -0.278692 2 6 0 -0.377186 -1.409882 0.505692 3 1 0 -0.251287 -2.479457 0.395308 4 6 0 -1.266021 0.706423 -0.278777 5 6 0 -0.386694 1.407953 0.503944 6 1 0 -0.041667 -1.039222 1.468896 7 1 0 -0.271296 2.478594 0.392864 8 1 0 -0.048203 1.038537 1.466640 9 1 0 -1.851482 1.214957 -1.044189 10 1 0 -1.840631 -1.228710 -1.045027 11 6 0 1.456541 0.690712 -0.252041 12 1 0 1.967033 1.254380 0.518467 13 1 0 1.291347 1.246101 -1.167728 14 6 0 1.461534 -0.681124 -0.254445 15 1 0 1.300279 -1.234332 -1.172069 16 1 0 1.980072 -1.242483 0.512758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4146413 3.8652611 2.4529616 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 144.1445032651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Method 2 part 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000016 -0.005435 -0.001951 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113034206958 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002040449 0.006141160 -0.003131767 2 6 -0.001791779 -0.005182326 0.004472255 3 1 -0.000253831 -0.000202210 0.000105059 4 6 -0.002088999 -0.006159464 -0.003272994 5 6 -0.002261103 0.004950083 0.004586473 6 1 -0.000276296 0.000307413 0.000493381 7 1 -0.000077259 0.000189703 0.000191587 8 1 -0.000273462 -0.000101442 0.000609856 9 1 -0.000355573 -0.000105564 0.000165100 10 1 -0.000384314 0.000105182 0.000185286 11 6 0.005098013 0.003645442 -0.002581049 12 1 0.000296937 0.000084141 0.000354475 13 1 -0.000378181 0.000330165 -0.000115441 14 6 0.005320761 -0.003482308 -0.002346981 15 1 -0.000498706 -0.000371636 -0.000042044 16 1 -0.000035759 -0.000148340 0.000326802 ------------------------------------------------------------------- Cartesian Forces: Max 0.006159464 RMS 0.002498898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005625008 RMS 0.001174193 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04099 0.00170 0.00627 0.00859 0.01027 Eigenvalues --- 0.01210 0.01326 0.01506 0.01624 0.01875 Eigenvalues --- 0.02110 0.02325 0.02621 0.02684 0.03106 Eigenvalues --- 0.03414 0.04042 0.04286 0.04637 0.05443 Eigenvalues --- 0.05854 0.06098 0.06618 0.08060 0.09219 Eigenvalues --- 0.10751 0.10965 0.12150 0.21774 0.22643 Eigenvalues --- 0.25012 0.26078 0.26440 0.27075 0.27230 Eigenvalues --- 0.27327 0.27687 0.27909 0.40081 0.60218 Eigenvalues --- 0.61670 0.68929 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D18 D5 1 -0.54264 -0.50558 0.23539 -0.20418 0.19895 D21 D42 A17 D47 R13 1 -0.17100 0.16566 -0.16518 -0.16107 -0.12559 RFO step: Lambda0=4.367764470D-04 Lambda=-4.96549147D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00964080 RMS(Int)= 0.00018328 Iteration 2 RMS(Cart)= 0.00013088 RMS(Int)= 0.00009823 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58952 0.00501 0.00000 0.01870 0.01871 2.60823 R2 2.68702 -0.00279 0.00000 -0.02459 -0.02457 2.66245 R3 2.05901 0.00002 0.00000 0.00024 0.00024 2.05925 R4 2.04582 0.00016 0.00000 -0.00069 -0.00069 2.04513 R5 2.05079 0.00000 0.00000 0.00087 0.00102 2.05181 R6 4.00416 0.00414 0.00000 -0.03445 -0.03445 3.96971 R7 2.58969 0.00512 0.00000 0.01868 0.01870 2.60839 R8 2.05904 0.00002 0.00000 0.00018 0.00018 2.05923 R9 2.04574 0.00016 0.00000 -0.00049 -0.00049 2.04524 R10 2.05088 0.00015 0.00000 0.00054 0.00072 2.05159 R11 4.00134 0.00369 0.00000 -0.03369 -0.03366 3.96768 R12 4.37412 0.00143 0.00000 0.03021 0.03012 4.40423 R13 4.36649 0.00133 0.00000 0.03988 0.03971 4.40620 R14 4.22843 0.00084 0.00000 0.08012 0.08020 4.30862 R15 2.04580 0.00018 0.00000 0.00072 0.00069 2.04650 R16 2.04774 0.00032 0.00000 -0.00018 -0.00018 2.04756 R17 2.59242 0.00563 0.00000 0.02045 0.02042 2.61284 R18 2.04761 0.00030 0.00000 -0.00010 -0.00010 2.04751 R19 2.04633 0.00029 0.00000 0.00032 0.00032 2.04665 A1 2.10513 0.00056 0.00000 0.00037 0.00035 2.10548 A2 2.10261 -0.00008 0.00000 -0.00651 -0.00653 2.09608 A3 2.05889 -0.00037 0.00000 0.00792 0.00791 2.06680 A4 2.11444 0.00020 0.00000 -0.00549 -0.00556 2.10888 A5 2.13444 0.00000 0.00000 -0.00952 -0.00973 2.12471 A6 1.75154 0.00031 0.00000 -0.00656 -0.00657 1.74496 A7 1.97358 0.00002 0.00000 0.00362 0.00329 1.97688 A8 1.77450 0.00020 0.00000 0.00732 0.00731 1.78181 A9 2.10528 0.00056 0.00000 0.00018 0.00017 2.10545 A10 2.05876 -0.00037 0.00000 0.00804 0.00803 2.06679 A11 2.10259 -0.00008 0.00000 -0.00648 -0.00650 2.09608 A12 2.11306 0.00020 0.00000 -0.00455 -0.00462 2.10843 A13 2.13238 0.00009 0.00000 -0.00775 -0.00794 2.12444 A14 1.75305 0.00033 0.00000 -0.00687 -0.00690 1.74615 A15 1.97623 -0.00010 0.00000 0.00109 0.00079 1.97701 A16 1.77785 0.00011 0.00000 0.00216 0.00213 1.77998 A17 1.44263 0.00114 0.00000 -0.03316 -0.03315 1.40948 A18 1.55081 -0.00020 0.00000 0.02021 0.02018 1.57099 A19 1.56618 0.00013 0.00000 0.01448 0.01463 1.58081 A20 1.92040 -0.00039 0.00000 -0.00211 -0.00212 1.91828 A21 2.03993 -0.00007 0.00000 0.01180 0.01171 2.05164 A22 1.72562 -0.00007 0.00000 -0.00329 -0.00317 1.72245 A23 1.98937 -0.00011 0.00000 0.00162 0.00132 1.99068 A24 2.11787 0.00040 0.00000 -0.00973 -0.00983 2.10805 A25 2.10784 -0.00011 0.00000 -0.00392 -0.00409 2.10376 A26 1.91786 -0.00052 0.00000 0.00171 0.00171 1.91957 A27 1.56987 0.00011 0.00000 0.01039 0.01052 1.58038 A28 1.55387 0.00008 0.00000 0.01537 0.01535 1.56922 A29 1.72241 -0.00018 0.00000 -0.00032 -0.00026 1.72216 A30 2.04304 -0.00013 0.00000 0.00884 0.00877 2.05181 A31 1.26955 0.00011 0.00000 0.01724 0.01737 1.28692 A32 2.10771 -0.00009 0.00000 -0.00377 -0.00391 2.10380 A33 2.11636 0.00031 0.00000 -0.00829 -0.00837 2.10798 A34 1.98952 -0.00008 0.00000 0.00172 0.00153 1.99105 D1 -2.96423 -0.00053 0.00000 -0.00508 -0.00506 -2.96929 D2 0.57022 -0.00121 0.00000 0.02954 0.02953 0.59974 D3 -1.03508 0.00002 0.00000 -0.00298 -0.00298 -1.03806 D4 -0.02112 0.00009 0.00000 0.00635 0.00636 -0.01476 D5 -2.76985 -0.00059 0.00000 0.04097 0.04094 -2.72891 D6 1.90803 0.00064 0.00000 0.00846 0.00843 1.91647 D7 0.00177 0.00001 0.00000 -0.00269 -0.00269 -0.00092 D8 2.94977 0.00062 0.00000 0.00663 0.00670 2.95647 D9 -2.94621 -0.00063 0.00000 -0.01226 -0.01232 -2.95853 D10 0.00180 -0.00002 0.00000 -0.00294 -0.00294 -0.00114 D11 0.90797 -0.00066 0.00000 0.00252 0.00253 0.91050 D12 -1.23753 -0.00049 0.00000 0.00175 0.00181 -1.23571 D13 3.05606 -0.00040 0.00000 0.00036 0.00036 3.05642 D14 3.09096 -0.00025 0.00000 -0.00324 -0.00334 3.08763 D15 0.94547 -0.00008 0.00000 -0.00401 -0.00405 0.94141 D16 -1.04413 0.00001 0.00000 -0.00540 -0.00551 -1.04964 D17 2.96558 0.00051 0.00000 0.00379 0.00378 2.96935 D18 -0.57076 0.00110 0.00000 -0.03050 -0.03049 -0.60125 D19 1.03177 0.00006 0.00000 0.00795 0.00797 1.03974 D20 0.02244 -0.00008 0.00000 -0.00740 -0.00739 0.01505 D21 2.76929 0.00051 0.00000 -0.04168 -0.04166 2.72763 D22 -1.91136 -0.00054 0.00000 -0.00323 -0.00320 -1.91456 D23 2.14123 -0.00045 0.00000 0.01032 0.01035 2.15158 D24 -1.36698 0.00015 0.00000 -0.02252 -0.02251 -1.38949 D25 -3.05130 0.00031 0.00000 -0.00270 -0.00264 -3.05394 D26 1.24232 0.00042 0.00000 -0.00369 -0.00378 1.23854 D27 -0.90232 0.00058 0.00000 -0.00518 -0.00518 -0.90750 D28 1.04857 -0.00008 0.00000 0.00410 0.00425 1.05281 D29 -0.94099 0.00003 0.00000 0.00311 0.00310 -0.93789 D30 -3.08564 0.00019 0.00000 0.00162 0.00170 -3.08393 D31 2.15284 0.00018 0.00000 0.00493 0.00493 2.15777 D32 -0.00296 0.00006 0.00000 0.00098 0.00100 -0.00196 D33 -0.46414 0.00019 0.00000 0.00438 0.00461 -0.45954 D34 1.78366 -0.00021 0.00000 0.01344 0.01353 1.79719 D35 -1.77360 0.00016 0.00000 -0.01564 -0.01549 -1.78908 D36 0.45982 -0.00001 0.00000 -0.00363 -0.00385 0.45598 D37 -0.00136 0.00012 0.00000 -0.00023 -0.00024 -0.00160 D38 2.24644 -0.00028 0.00000 0.00883 0.00868 2.25513 D39 -1.31081 0.00009 0.00000 -0.02025 -0.02033 -1.33114 D40 1.76628 -0.00027 0.00000 0.02039 0.02025 1.78653 D41 1.30510 -0.00014 0.00000 0.02379 0.02386 1.32896 D42 -2.73028 -0.00054 0.00000 0.03285 0.03278 -2.69750 D43 -0.00435 -0.00016 0.00000 0.00377 0.00377 -0.00058 D44 -1.78673 0.00022 0.00000 -0.01395 -0.01402 -1.80075 D45 -2.24791 0.00035 0.00000 -0.01055 -0.01041 -2.25832 D46 -0.00010 -0.00004 0.00000 -0.00149 -0.00149 -0.00159 D47 2.72583 0.00033 0.00000 -0.03057 -0.03051 2.69532 Item Value Threshold Converged? Maximum Force 0.005625 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.042222 0.001800 NO RMS Displacement 0.009650 0.001200 NO Predicted change in Energy=-3.158595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965486 -0.619968 -0.003794 2 6 0 -0.089467 -1.323438 0.797902 3 1 0 0.025173 -2.393974 0.688137 4 6 0 -0.964493 0.788940 -0.004607 5 6 0 -0.088148 1.492108 0.797144 6 1 0 0.208508 -0.958240 1.776033 7 1 0 0.027765 2.562418 0.685946 8 1 0 0.207136 1.128079 1.776399 9 1 0 -1.540365 1.307496 -0.770705 10 1 0 -1.542969 -1.138612 -0.768640 11 6 0 1.741222 0.776122 0.056123 12 1 0 2.268699 1.329067 0.823469 13 1 0 1.596374 1.327724 -0.865169 14 6 0 1.739898 -0.606532 0.054714 15 1 0 1.592536 -1.156001 -0.867420 16 1 0 2.266822 -1.162033 0.820708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380216 0.000000 3 H 2.146455 1.082238 0.000000 4 C 1.408909 2.423186 3.404449 0.000000 5 C 2.423240 2.815547 3.889262 1.380301 0.000000 6 H 2.158812 1.085770 1.810652 2.756673 2.655266 7 H 3.404390 3.889236 4.956393 2.146314 1.082296 8 H 2.756773 2.656194 3.690838 2.158637 1.085657 9 H 2.152617 3.389314 4.275513 1.089695 2.145033 10 H 1.089710 2.144967 2.481371 2.152636 3.389524 11 C 3.046133 2.882674 3.659750 2.706426 2.099605 12 H 3.865625 3.549279 4.348880 3.380973 2.362627 13 H 3.331456 3.554789 4.328102 2.754794 2.372324 14 C 2.706050 2.100681 2.556649 3.043779 2.880494 15 H 2.752573 2.372860 2.531592 3.326505 3.550768 16 H 3.379564 2.361921 2.561297 3.863785 3.548367 6 7 8 9 10 6 H 0.000000 7 H 3.689985 0.000000 8 H 2.086320 1.810688 0.000000 9 H 3.831187 2.481067 3.094138 0.000000 10 H 3.094441 4.275588 3.831186 2.446111 0.000000 11 C 2.883628 2.554107 2.331661 3.425612 3.890032 12 H 3.222350 2.561612 2.280026 4.129265 4.811763 13 H 3.758690 2.528035 2.991275 3.138226 3.993445 14 C 2.330620 3.656788 2.884864 3.886509 3.426112 15 H 2.990399 4.322973 3.758476 3.986633 3.137109 16 H 2.278340 4.347767 3.224945 4.808934 4.128085 11 12 13 14 15 11 C 0.000000 12 H 1.082959 0.000000 13 H 1.083524 1.817559 0.000000 14 C 1.382656 2.148757 2.146656 0.000000 15 H 2.146658 3.080887 2.483729 1.083496 0.000000 16 H 2.148789 2.491102 3.080677 1.083040 1.817821 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 -1.265067 -0.693526 -0.282790 2 6 0 -0.386113 -1.404821 0.508724 3 1 0 -0.282000 -2.476272 0.397403 4 6 0 -1.251887 0.715321 -0.283274 5 6 0 -0.360432 1.410608 0.508630 6 1 0 -0.073889 -1.042548 1.483491 7 1 0 -0.236530 2.479912 0.396380 8 1 0 -0.057198 1.043705 1.484377 9 1 0 -1.831921 1.239101 -1.042650 10 1 0 -1.855675 -1.206894 -1.041147 11 6 0 1.454130 0.679071 -0.253315 12 1 0 1.995063 1.227170 0.508117 13 1 0 1.303599 1.232219 -1.172767 14 6 0 1.440823 -0.703519 -0.255043 15 1 0 1.278237 -1.251379 -1.175574 16 1 0 1.971591 -1.263819 0.504776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4089899 3.8936773 2.4688213 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 144.1896420767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Method 2 part 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000117 -0.000370 0.006239 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112752708943 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002252966 0.003240698 -0.002167771 2 6 0.005438798 -0.000581255 0.000605388 3 1 -0.000070135 -0.000075579 0.000084736 4 6 -0.002246876 -0.003245114 -0.002158424 5 6 0.005422767 0.000702753 0.000509258 6 1 -0.000377565 -0.000039439 0.000238254 7 1 -0.000093420 0.000088333 0.000123835 8 1 -0.000296943 -0.000000817 0.000255897 9 1 -0.000241841 0.000031173 0.000159026 10 1 -0.000228380 -0.000029753 0.000146905 11 6 -0.003214799 0.005121119 0.001339218 12 1 0.000375894 -0.000006439 0.000009231 13 1 0.000213693 -0.000017205 -0.000230135 14 6 -0.003044961 -0.005217960 0.001354104 15 1 0.000248021 0.000011164 -0.000230005 16 1 0.000368714 0.000018321 -0.000039518 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438798 RMS 0.001929501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004106272 RMS 0.000781809 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07635 0.00175 0.00781 0.00907 0.01031 Eigenvalues --- 0.01284 0.01405 0.01523 0.01682 0.01900 Eigenvalues --- 0.02110 0.02380 0.02644 0.02855 0.03233 Eigenvalues --- 0.03412 0.04073 0.04284 0.04764 0.05447 Eigenvalues --- 0.05846 0.06249 0.06635 0.08055 0.09244 Eigenvalues --- 0.10752 0.10969 0.12148 0.21744 0.22620 Eigenvalues --- 0.24998 0.26078 0.26437 0.27072 0.27228 Eigenvalues --- 0.27316 0.27687 0.27907 0.39636 0.60215 Eigenvalues --- 0.61644 0.67902 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D5 D18 1 -0.54260 -0.50016 0.22869 0.21121 -0.19835 D21 A17 D42 D47 R2 1 -0.18316 -0.18093 0.15606 -0.14687 -0.13340 RFO step: Lambda0=3.370157124D-04 Lambda=-9.79936685D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00485316 RMS(Int)= 0.00003667 Iteration 2 RMS(Cart)= 0.00002759 RMS(Int)= 0.00002090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60823 0.00367 0.00000 -0.00159 -0.00159 2.60663 R2 2.66245 -0.00143 0.00000 0.00416 0.00416 2.66661 R3 2.05925 0.00003 0.00000 0.00005 0.00005 2.05931 R4 2.04513 0.00006 0.00000 -0.00053 -0.00053 2.04460 R5 2.05181 0.00023 0.00000 -0.00039 -0.00037 2.05144 R6 3.96971 -0.00255 0.00000 0.02847 0.02847 3.99819 R7 2.60839 0.00363 0.00000 -0.00177 -0.00177 2.60662 R8 2.05923 0.00003 0.00000 0.00008 0.00008 2.05930 R9 2.04524 0.00006 0.00000 -0.00061 -0.00061 2.04464 R10 2.05159 0.00020 0.00000 -0.00027 -0.00023 2.05136 R11 3.96768 -0.00226 0.00000 0.03017 0.03018 3.99786 R12 4.40423 -0.00040 0.00000 0.00333 0.00331 4.40755 R13 4.40620 -0.00059 0.00000 -0.00318 -0.00320 4.40300 R14 4.30862 -0.00012 0.00000 -0.01766 -0.01767 4.29096 R15 2.04650 0.00031 0.00000 -0.00012 -0.00013 2.04637 R16 2.04756 0.00016 0.00000 -0.00029 -0.00029 2.04728 R17 2.61284 0.00411 0.00000 -0.00239 -0.00239 2.61045 R18 2.04751 0.00016 0.00000 -0.00023 -0.00023 2.04728 R19 2.04665 0.00014 0.00000 -0.00034 -0.00034 2.04631 A1 2.10548 0.00006 0.00000 0.00203 0.00202 2.10750 A2 2.09608 0.00001 0.00000 0.00067 0.00067 2.09675 A3 2.06680 -0.00006 0.00000 -0.00189 -0.00189 2.06491 A4 2.10888 0.00001 0.00000 0.00237 0.00236 2.11124 A5 2.12471 -0.00031 0.00000 0.00077 0.00073 2.12544 A6 1.74496 -0.00024 0.00000 -0.00112 -0.00113 1.74384 A7 1.97688 0.00002 0.00000 0.00176 0.00172 1.97859 A8 1.78181 0.00003 0.00000 0.00021 0.00021 1.78202 A9 2.10545 0.00002 0.00000 0.00204 0.00204 2.10749 A10 2.06679 -0.00004 0.00000 -0.00183 -0.00183 2.06496 A11 2.09608 0.00002 0.00000 0.00067 0.00066 2.09674 A12 2.10843 0.00007 0.00000 0.00272 0.00270 2.11113 A13 2.12444 -0.00022 0.00000 0.00150 0.00142 2.12586 A14 1.74615 -0.00028 0.00000 -0.00145 -0.00147 1.74468 A15 1.97701 -0.00004 0.00000 0.00143 0.00140 1.97841 A16 1.77998 0.00005 0.00000 0.00301 0.00301 1.78299 A17 1.40948 -0.00071 0.00000 0.01469 0.01471 1.42419 A18 1.57099 0.00024 0.00000 -0.00763 -0.00763 1.56336 A19 1.58081 0.00002 0.00000 -0.00946 -0.00943 1.57138 A20 1.91828 0.00000 0.00000 0.00026 0.00026 1.91855 A21 2.05164 0.00017 0.00000 -0.00917 -0.00920 2.04244 A22 1.72245 -0.00014 0.00000 0.00017 0.00020 1.72265 A23 1.99068 0.00009 0.00000 0.00262 0.00254 1.99322 A24 2.10805 -0.00022 0.00000 0.00208 0.00205 2.11010 A25 2.10376 0.00003 0.00000 0.00234 0.00229 2.10605 A26 1.91957 0.00000 0.00000 -0.00188 -0.00188 1.91769 A27 1.58038 0.00004 0.00000 -0.00789 -0.00786 1.57252 A28 1.56922 0.00015 0.00000 -0.00553 -0.00553 1.56369 A29 1.72216 -0.00017 0.00000 -0.00158 -0.00156 1.72060 A30 2.05181 0.00019 0.00000 -0.00829 -0.00830 2.04351 A31 1.28692 0.00015 0.00000 -0.00462 -0.00461 1.28231 A32 2.10380 0.00002 0.00000 0.00222 0.00218 2.10598 A33 2.10798 -0.00013 0.00000 0.00235 0.00232 2.11030 A34 1.99105 0.00004 0.00000 0.00185 0.00180 1.99285 D1 -2.96929 -0.00011 0.00000 -0.00319 -0.00319 -2.97248 D2 0.59974 0.00068 0.00000 -0.01732 -0.01732 0.58243 D3 -1.03806 -0.00023 0.00000 -0.00274 -0.00275 -1.04081 D4 -0.01476 -0.00007 0.00000 0.00170 0.00170 -0.01306 D5 -2.72891 0.00072 0.00000 -0.01243 -0.01242 -2.74133 D6 1.91647 -0.00019 0.00000 0.00215 0.00214 1.91861 D7 -0.00092 0.00001 0.00000 0.00181 0.00181 0.00089 D8 2.95647 0.00006 0.00000 0.00727 0.00727 2.96374 D9 -2.95853 -0.00003 0.00000 -0.00326 -0.00326 -2.96179 D10 -0.00114 0.00001 0.00000 0.00220 0.00220 0.00106 D11 0.91050 0.00012 0.00000 -0.00096 -0.00095 0.90955 D12 -1.23571 0.00008 0.00000 0.00054 0.00055 -1.23516 D13 3.05642 0.00004 0.00000 -0.00124 -0.00124 3.05517 D14 3.08763 0.00005 0.00000 0.00126 0.00126 3.08888 D15 0.94141 0.00002 0.00000 0.00277 0.00276 0.94417 D16 -1.04964 -0.00003 0.00000 0.00099 0.00097 -1.04867 D17 2.96935 0.00003 0.00000 0.00294 0.00295 2.97230 D18 -0.60125 -0.00050 0.00000 0.01900 0.01900 -0.58225 D19 1.03974 0.00013 0.00000 -0.00087 -0.00085 1.03889 D20 0.01505 -0.00001 0.00000 -0.00235 -0.00236 0.01270 D21 2.72763 -0.00054 0.00000 0.01370 0.01370 2.74133 D22 -1.91456 0.00009 0.00000 -0.00617 -0.00616 -1.92072 D23 2.15158 0.00025 0.00000 -0.01120 -0.01119 2.14039 D24 -1.38949 -0.00022 0.00000 0.00404 0.00405 -1.38545 D25 -3.05394 0.00005 0.00000 0.00245 0.00244 -3.05150 D26 1.23854 -0.00005 0.00000 -0.00005 -0.00008 1.23846 D27 -0.90750 -0.00009 0.00000 0.00148 0.00146 -0.90604 D28 1.05281 0.00006 0.00000 -0.00104 -0.00102 1.05179 D29 -0.93789 -0.00004 0.00000 -0.00353 -0.00354 -0.94143 D30 -3.08393 -0.00008 0.00000 -0.00200 -0.00200 -3.08593 D31 2.15777 0.00001 0.00000 -0.00228 -0.00224 2.15553 D32 -0.00196 -0.00002 0.00000 0.00005 0.00006 -0.00191 D33 -0.45954 -0.00007 0.00000 0.00093 0.00096 -0.45858 D34 1.79719 0.00003 0.00000 -0.01012 -0.01011 1.78708 D35 -1.78908 -0.00014 0.00000 0.00718 0.00721 -1.78187 D36 0.45598 0.00006 0.00000 0.00006 0.00003 0.45600 D37 -0.00160 0.00000 0.00000 0.00094 0.00093 -0.00067 D38 2.25513 0.00011 0.00000 -0.01010 -0.01013 2.24499 D39 -1.33114 -0.00007 0.00000 0.00720 0.00718 -1.32396 D40 1.78653 0.00017 0.00000 -0.00840 -0.00841 1.77812 D41 1.32896 0.00012 0.00000 -0.00752 -0.00751 1.32145 D42 -2.69750 0.00023 0.00000 -0.01856 -0.01857 -2.71607 D43 -0.00058 0.00005 0.00000 -0.00126 -0.00126 -0.00184 D44 -1.80075 -0.00006 0.00000 0.01066 0.01066 -1.79009 D45 -2.25832 -0.00011 0.00000 0.01154 0.01156 -2.24676 D46 -0.00159 0.00000 0.00000 0.00050 0.00050 -0.00109 D47 2.69532 -0.00018 0.00000 0.01780 0.01781 2.71313 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.018977 0.001800 NO RMS Displacement 0.004853 0.001200 NO Predicted change in Energy= 1.201943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966767 -0.620647 -0.004633 2 6 0 -0.094924 -1.325843 0.798644 3 1 0 0.018810 -2.396433 0.691266 4 6 0 -0.966742 0.790461 -0.004810 5 6 0 -0.094156 1.495809 0.797514 6 1 0 0.212331 -0.955714 1.771821 7 1 0 0.019574 2.566363 0.689571 8 1 0 0.214324 1.126218 1.770462 9 1 0 -1.546195 1.307231 -0.769474 10 1 0 -1.545443 -1.137543 -0.769801 11 6 0 1.750657 0.774605 0.054421 12 1 0 2.269275 1.329705 0.826139 13 1 0 1.597750 1.328145 -0.864225 14 6 0 1.749941 -0.606786 0.053107 15 1 0 1.595447 -1.158349 -0.866461 16 1 0 2.269323 -1.164066 0.822699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379372 0.000000 3 H 2.146871 1.081956 0.000000 4 C 1.411108 2.425768 3.407657 0.000000 5 C 2.425753 2.821653 3.895331 1.379364 0.000000 6 H 2.158316 1.085575 1.811277 2.756040 2.655781 7 H 3.407612 3.895416 4.962796 2.146814 1.081975 8 H 2.756352 2.655685 3.689439 2.158527 1.085535 9 H 2.153469 3.390908 4.277865 1.089737 2.144627 10 H 1.089738 2.144641 2.483226 2.153440 3.390760 11 C 3.055260 2.893427 3.668836 2.718091 2.115576 12 H 3.868595 3.555577 4.355100 3.384238 2.369434 13 H 3.333683 3.560047 4.334177 2.757593 2.377401 14 C 2.717357 2.115748 2.570388 3.055490 2.894088 15 H 2.756232 2.378652 2.538731 3.332434 3.559231 16 H 3.384090 2.369897 2.569205 3.870021 3.558315 6 7 8 9 10 6 H 0.000000 7 H 3.689640 0.000000 8 H 2.081933 1.811151 0.000000 9 H 3.830340 2.483114 3.095717 0.000000 10 H 3.095590 4.277612 3.830709 2.444774 0.000000 11 C 2.882692 2.571081 2.329968 3.439727 3.898709 12 H 3.216904 2.570822 2.270678 4.135734 4.815228 13 H 3.752884 2.537342 2.982653 3.145442 3.996023 14 C 2.332374 3.669895 2.882834 3.899309 3.437795 15 H 2.985733 4.333369 3.752347 3.994797 3.142447 16 H 2.274964 4.358347 3.219732 4.816689 4.133909 11 12 13 14 15 11 C 0.000000 12 H 1.082890 0.000000 13 H 1.083373 1.818867 0.000000 14 C 1.381393 2.148788 2.146770 0.000000 15 H 2.146724 3.083724 2.486496 1.083372 0.000000 16 H 2.148886 2.493774 3.083478 1.082862 1.818627 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 -1.259024 -0.707778 -0.284601 2 6 0 -0.377628 -1.411206 0.509753 3 1 0 -0.262831 -2.481565 0.401208 4 6 0 -1.261851 0.703327 -0.284760 5 6 0 -0.382573 1.410442 0.508652 6 1 0 -0.061235 -1.040450 1.479757 7 1 0 -0.272109 2.481222 0.399572 8 1 0 -0.063462 1.041482 1.478406 9 1 0 -1.850098 1.218920 -1.043480 10 1 0 -1.844412 -1.225847 -1.043848 11 6 0 1.456037 0.692961 -0.253185 12 1 0 1.981358 1.249113 0.513224 13 1 0 1.292671 1.246185 -1.170219 14 6 0 1.458097 -0.688429 -0.254510 15 1 0 1.295368 -1.240309 -1.172466 16 1 0 1.986409 -1.244653 0.509749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987349 3.8648121 2.4542579 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 144.0390783498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Method 2 part 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000150 0.000768 -0.005293 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860357698 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030448 -0.000339454 -0.000055725 2 6 -0.000240921 -0.000112328 0.000184131 3 1 0.000041376 0.000024306 -0.000014753 4 6 -0.000006747 0.000336703 -0.000058497 5 6 -0.000281415 0.000113163 0.000227610 6 1 0.000008937 -0.000003498 -0.000011265 7 1 0.000052605 -0.000032163 -0.000025561 8 1 -0.000070666 -0.000003737 0.000043518 9 1 0.000011827 0.000009409 -0.000014186 10 1 -0.000006891 -0.000011066 0.000000388 11 6 0.000406734 -0.000083332 -0.000190999 12 1 -0.000027762 -0.000002016 -0.000031433 13 1 -0.000064555 -0.000006155 0.000041336 14 6 0.000366225 0.000100890 -0.000151222 15 1 -0.000069899 0.000005497 0.000038405 16 1 -0.000088400 0.000003781 0.000018253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406734 RMS 0.000136734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342105 RMS 0.000052489 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08242 0.00176 0.00812 0.00930 0.01035 Eigenvalues --- 0.01304 0.01444 0.01538 0.01704 0.01880 Eigenvalues --- 0.02112 0.02423 0.02646 0.02895 0.03336 Eigenvalues --- 0.03448 0.04106 0.04281 0.04733 0.05452 Eigenvalues --- 0.05850 0.06229 0.06633 0.08056 0.09202 Eigenvalues --- 0.10752 0.10970 0.12149 0.21759 0.22630 Eigenvalues --- 0.25001 0.26078 0.26438 0.27073 0.27228 Eigenvalues --- 0.27312 0.27687 0.27906 0.39569 0.60218 Eigenvalues --- 0.61639 0.67777 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D5 D18 1 -0.54317 -0.50315 0.22446 0.20944 -0.19535 A17 D21 D42 D47 R2 1 -0.18368 -0.18181 0.15608 -0.14585 -0.14255 RFO step: Lambda0=1.539332789D-06 Lambda=-1.86169764D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113133 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60663 0.00004 0.00000 0.00075 0.00075 2.60738 R2 2.66661 0.00034 0.00000 0.00011 0.00011 2.66672 R3 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R4 2.04460 -0.00002 0.00000 -0.00008 -0.00008 2.04452 R5 2.05144 -0.00002 0.00000 -0.00001 -0.00001 2.05143 R6 3.99819 0.00021 0.00000 -0.00201 -0.00201 3.99618 R7 2.60662 0.00004 0.00000 0.00075 0.00075 2.60737 R8 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05917 R9 2.04464 -0.00002 0.00000 -0.00012 -0.00012 2.04452 R10 2.05136 -0.00001 0.00000 0.00004 0.00004 2.05141 R11 3.99786 0.00021 0.00000 -0.00166 -0.00166 3.99620 R12 4.40755 0.00004 0.00000 0.00030 0.00030 4.40785 R13 4.40300 0.00010 0.00000 0.00433 0.00433 4.40733 R14 4.29096 0.00005 0.00000 0.00627 0.00627 4.29722 R15 2.04637 -0.00005 0.00000 -0.00017 -0.00017 2.04620 R16 2.04728 -0.00003 0.00000 -0.00009 -0.00009 2.04719 R17 2.61045 -0.00001 0.00000 0.00072 0.00072 2.61117 R18 2.04728 -0.00003 0.00000 -0.00007 -0.00007 2.04720 R19 2.04631 -0.00003 0.00000 -0.00012 -0.00012 2.04619 A1 2.10750 -0.00005 0.00000 -0.00073 -0.00073 2.10677 A2 2.09675 0.00001 0.00000 0.00018 0.00018 2.09693 A3 2.06491 0.00003 0.00000 0.00052 0.00052 2.06543 A4 2.11124 0.00000 0.00000 -0.00002 -0.00002 2.11123 A5 2.12544 0.00002 0.00000 -0.00026 -0.00026 2.12517 A6 1.74384 0.00003 0.00000 0.00025 0.00025 1.74409 A7 1.97859 0.00001 0.00000 0.00003 0.00003 1.97862 A8 1.78202 -0.00002 0.00000 -0.00071 -0.00071 1.78131 A9 2.10749 -0.00003 0.00000 -0.00067 -0.00067 2.10682 A10 2.06496 0.00002 0.00000 0.00046 0.00046 2.06542 A11 2.09674 0.00001 0.00000 0.00016 0.00016 2.09690 A12 2.11113 -0.00001 0.00000 0.00010 0.00010 2.11123 A13 2.12586 0.00002 0.00000 -0.00060 -0.00060 2.12526 A14 1.74468 0.00002 0.00000 -0.00052 -0.00052 1.74416 A15 1.97841 0.00001 0.00000 0.00025 0.00026 1.97867 A16 1.78299 -0.00003 0.00000 -0.00183 -0.00183 1.78116 A17 1.42419 0.00004 0.00000 -0.00362 -0.00362 1.42057 A18 1.56336 -0.00003 0.00000 0.00006 0.00006 1.56342 A19 1.57138 -0.00001 0.00000 0.00065 0.00066 1.57204 A20 1.91855 0.00000 0.00000 -0.00060 -0.00060 1.91795 A21 2.04244 -0.00003 0.00000 0.00054 0.00053 2.04297 A22 1.72265 0.00000 0.00000 -0.00136 -0.00136 1.72129 A23 1.99322 0.00000 0.00000 0.00020 0.00020 1.99342 A24 2.11010 0.00000 0.00000 0.00004 0.00004 2.11014 A25 2.10605 0.00002 0.00000 -0.00025 -0.00025 2.10580 A26 1.91769 0.00002 0.00000 0.00014 0.00014 1.91783 A27 1.57252 -0.00003 0.00000 -0.00045 -0.00045 1.57207 A28 1.56369 -0.00004 0.00000 0.00004 0.00004 1.56373 A29 1.72060 0.00002 0.00000 0.00023 0.00023 1.72083 A30 2.04351 -0.00004 0.00000 -0.00044 -0.00044 2.04306 A31 1.28231 -0.00003 0.00000 -0.00009 -0.00009 1.28222 A32 2.10598 0.00001 0.00000 -0.00022 -0.00022 2.10576 A33 2.11030 0.00000 0.00000 -0.00012 -0.00012 2.11018 A34 1.99285 0.00000 0.00000 0.00049 0.00049 1.99334 D1 -2.97248 0.00004 0.00000 0.00089 0.00089 -2.97159 D2 0.58243 -0.00004 0.00000 0.00162 0.00162 0.58404 D3 -1.04081 0.00002 0.00000 0.00018 0.00018 -1.04064 D4 -0.01306 0.00003 0.00000 0.00075 0.00075 -0.01231 D5 -2.74133 -0.00005 0.00000 0.00147 0.00148 -2.73986 D6 1.91861 0.00002 0.00000 0.00003 0.00004 1.91865 D7 0.00089 -0.00001 0.00000 -0.00106 -0.00106 -0.00016 D8 2.96374 -0.00001 0.00000 -0.00134 -0.00134 2.96240 D9 -2.96179 0.00000 0.00000 -0.00089 -0.00088 -2.96267 D10 0.00106 -0.00001 0.00000 -0.00117 -0.00117 -0.00011 D11 0.90955 0.00002 0.00000 -0.00030 -0.00031 0.90924 D12 -1.23516 0.00001 0.00000 0.00010 0.00010 -1.23506 D13 3.05517 0.00001 0.00000 -0.00039 -0.00039 3.05478 D14 3.08888 0.00002 0.00000 -0.00049 -0.00049 3.08840 D15 0.94417 0.00001 0.00000 -0.00008 -0.00008 0.94409 D16 -1.04867 0.00001 0.00000 -0.00057 -0.00057 -1.04924 D17 2.97230 -0.00003 0.00000 -0.00083 -0.00083 2.97147 D18 -0.58225 0.00003 0.00000 -0.00151 -0.00151 -0.58376 D19 1.03889 0.00000 0.00000 0.00176 0.00176 1.04065 D20 0.01270 -0.00003 0.00000 -0.00057 -0.00057 0.01212 D21 2.74133 0.00004 0.00000 -0.00125 -0.00125 2.74008 D22 -1.92072 0.00000 0.00000 0.00202 0.00202 -1.91870 D23 2.14039 -0.00002 0.00000 0.00161 0.00161 2.14201 D24 -1.38545 0.00004 0.00000 0.00097 0.00097 -1.38448 D25 -3.05150 -0.00002 0.00000 -0.00229 -0.00229 -3.05379 D26 1.23846 -0.00002 0.00000 -0.00249 -0.00249 1.23597 D27 -0.90604 -0.00003 0.00000 -0.00235 -0.00235 -0.90839 D28 1.05179 -0.00001 0.00000 -0.00153 -0.00153 1.05027 D29 -0.94143 0.00000 0.00000 -0.00173 -0.00173 -0.94316 D30 -3.08593 -0.00002 0.00000 -0.00159 -0.00159 -3.08753 D31 2.15553 -0.00001 0.00000 -0.00216 -0.00216 2.15337 D32 -0.00191 0.00000 0.00000 0.00141 0.00141 -0.00050 D33 -0.45858 0.00002 0.00000 0.00136 0.00136 -0.45723 D34 1.78708 -0.00001 0.00000 0.00082 0.00082 1.78790 D35 -1.78187 0.00004 0.00000 0.00132 0.00132 -1.78055 D36 0.45600 -0.00001 0.00000 0.00047 0.00046 0.45647 D37 -0.00067 0.00000 0.00000 0.00041 0.00041 -0.00026 D38 2.24499 -0.00003 0.00000 -0.00012 -0.00012 2.24487 D39 -1.32396 0.00002 0.00000 0.00038 0.00038 -1.32359 D40 1.77812 -0.00003 0.00000 0.00109 0.00109 1.77922 D41 1.32145 -0.00002 0.00000 0.00104 0.00104 1.32249 D42 -2.71607 -0.00004 0.00000 0.00050 0.00050 -2.71557 D43 -0.00184 0.00000 0.00000 0.00101 0.00101 -0.00084 D44 -1.79009 0.00001 0.00000 0.00112 0.00112 -1.78897 D45 -2.24676 0.00003 0.00000 0.00107 0.00107 -2.24570 D46 -0.00109 0.00000 0.00000 0.00053 0.00053 -0.00057 D47 2.71313 0.00005 0.00000 0.00103 0.00103 2.71416 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004073 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-1.611800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966799 -0.620626 -0.005065 2 6 0 -0.094395 -1.325457 0.798601 3 1 0 0.020134 -2.395912 0.691146 4 6 0 -0.966319 0.790543 -0.005206 5 6 0 -0.093596 1.494994 0.798437 6 1 0 0.211656 -0.955279 1.772133 7 1 0 0.021730 2.565333 0.690676 8 1 0 0.212307 1.124801 1.771996 9 1 0 -1.544549 1.307929 -0.770273 10 1 0 -1.545458 -1.137781 -0.769961 11 6 0 1.750033 0.775022 0.053714 12 1 0 2.269225 1.330698 0.824504 13 1 0 1.596178 1.327665 -0.865257 14 6 0 1.749493 -0.606750 0.053329 15 1 0 1.594682 -1.158724 -0.865893 16 1 0 2.268882 -1.163298 0.823357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379767 0.000000 3 H 2.147181 1.081913 0.000000 4 C 1.411169 2.425657 3.407563 0.000000 5 C 2.425685 2.820451 3.894046 1.379760 0.000000 6 H 2.158514 1.085571 1.811253 2.755803 2.654261 7 H 3.407576 3.894018 4.961245 2.147177 1.081913 8 H 2.755858 2.654303 3.687897 2.158549 1.085558 9 H 2.153755 3.391023 4.278132 1.089663 2.145019 10 H 1.089661 2.145040 2.483708 2.153761 3.391059 11 C 3.054908 2.892884 3.667927 2.717035 2.114696 12 H 3.868812 3.555634 4.354747 3.383627 2.368670 13 H 3.332360 3.558865 4.332589 2.755826 2.377228 14 C 2.716956 2.114685 2.568772 3.054748 2.893007 15 H 2.755315 2.377250 2.536573 3.331538 3.558440 16 H 3.383846 2.368963 2.567817 3.869177 3.556464 6 7 8 9 10 6 H 0.000000 7 H 3.687862 0.000000 8 H 2.080080 1.811271 0.000000 9 H 3.830169 2.483680 3.095676 0.000000 10 H 3.095642 4.278152 3.830216 2.445710 0.000000 11 C 2.883315 2.568651 2.332260 3.437617 3.898399 12 H 3.218274 2.567775 2.273993 4.133849 4.815342 13 H 3.752940 2.536068 2.985189 3.142226 3.994669 14 C 2.332531 3.667900 2.883578 3.898081 3.437514 15 H 2.985520 4.331938 3.752852 3.993531 3.141675 16 H 2.275001 4.355454 3.219442 4.815483 4.133825 11 12 13 14 15 11 C 0.000000 12 H 1.082800 0.000000 13 H 1.083325 1.818872 0.000000 14 C 1.381772 2.149079 2.146920 0.000000 15 H 2.146901 3.083776 2.486390 1.083334 0.000000 16 H 2.149102 2.493996 3.083641 1.082799 1.818827 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 -1.260410 -0.705466 -0.284931 2 6 0 -0.379713 -1.410131 0.509788 3 1 0 -0.266087 -2.480564 0.401172 4 6 0 -1.260194 0.705702 -0.285081 5 6 0 -0.379443 1.410321 0.509607 6 1 0 -0.063807 -1.039891 1.480143 7 1 0 -0.265424 2.480680 0.400672 8 1 0 -0.063546 1.040189 1.479993 9 1 0 -1.846303 1.222977 -1.044205 10 1 0 -1.846752 -1.222733 -1.043877 11 6 0 1.456620 0.690689 -0.253899 12 1 0 1.983552 1.246466 0.511549 13 1 0 1.293287 1.243299 -1.171253 14 6 0 1.456335 -0.691083 -0.254274 15 1 0 1.292249 -1.243090 -1.171866 16 1 0 1.983663 -1.247530 0.510412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992913 3.8662061 2.4556570 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 144.0480914437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Method 2 part 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000039 0.000908 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860255480 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028512 0.000017592 0.000011784 2 6 -0.000041649 0.000007336 0.000001122 3 1 -0.000007188 -0.000001517 -0.000003071 4 6 0.000018681 -0.000012796 0.000017093 5 6 -0.000030886 -0.000010348 -0.000017965 6 1 -0.000012049 -0.000007039 0.000005063 7 1 -0.000016052 0.000003694 0.000003479 8 1 -0.000028501 0.000007509 0.000015795 9 1 -0.000003618 0.000002070 0.000004947 10 1 -0.000001057 -0.000002352 0.000003613 11 6 0.000012400 -0.000059607 -0.000000380 12 1 0.000039360 -0.000003822 -0.000023285 13 1 0.000004783 -0.000002550 0.000002201 14 6 0.000009672 0.000054749 -0.000011311 15 1 0.000020049 0.000003694 -0.000002056 16 1 0.000007543 0.000003389 -0.000007029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059607 RMS 0.000018591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049841 RMS 0.000009633 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08108 0.00125 0.00818 0.00892 0.01039 Eigenvalues --- 0.01318 0.01408 0.01566 0.01682 0.01882 Eigenvalues --- 0.02113 0.02431 0.02646 0.02891 0.03343 Eigenvalues --- 0.03461 0.04129 0.04285 0.04703 0.05450 Eigenvalues --- 0.05851 0.06221 0.06604 0.08047 0.09145 Eigenvalues --- 0.10747 0.10969 0.12148 0.21757 0.22628 Eigenvalues --- 0.25001 0.26078 0.26440 0.27073 0.27227 Eigenvalues --- 0.27314 0.27687 0.27906 0.39695 0.60217 Eigenvalues --- 0.61640 0.67975 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D5 D18 1 -0.54246 -0.50432 0.22137 0.20576 -0.19447 D21 A17 D42 D47 R2 1 -0.18011 -0.17851 0.15875 -0.15111 -0.14310 RFO step: Lambda0=1.363010663D-08 Lambda=-1.29077377D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046604 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 -0.00003 0.00000 0.00004 0.00004 2.60742 R2 2.66672 -0.00003 0.00000 -0.00014 -0.00014 2.66658 R3 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R4 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R5 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R6 3.99618 0.00003 0.00000 0.00000 0.00000 3.99617 R7 2.60737 -0.00003 0.00000 0.00002 0.00002 2.60739 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R10 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05139 R11 3.99620 0.00003 0.00000 0.00019 0.00019 3.99639 R12 4.40785 0.00002 0.00000 0.00033 0.00033 4.40817 R13 4.40733 0.00001 0.00000 0.00043 0.00043 4.40776 R14 4.29722 0.00002 0.00000 0.00174 0.00174 4.29897 R15 2.04620 0.00000 0.00000 -0.00002 -0.00002 2.04618 R16 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R17 2.61117 -0.00005 0.00000 0.00000 0.00000 2.61117 R18 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R19 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 A1 2.10677 0.00001 0.00000 0.00009 0.00009 2.10686 A2 2.09693 -0.00001 0.00000 -0.00009 -0.00009 2.09684 A3 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A4 2.11123 0.00000 0.00000 -0.00010 -0.00010 2.11112 A5 2.12517 0.00000 0.00000 0.00002 0.00002 2.12520 A6 1.74409 0.00000 0.00000 0.00001 0.00001 1.74410 A7 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 A8 1.78131 0.00000 0.00000 0.00000 0.00000 1.78130 A9 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A10 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 A11 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A12 2.11123 0.00000 0.00000 -0.00006 -0.00006 2.11117 A13 2.12526 0.00000 0.00000 -0.00001 -0.00001 2.12525 A14 1.74416 0.00000 0.00000 -0.00016 -0.00016 1.74400 A15 1.97867 0.00000 0.00000 -0.00006 -0.00006 1.97860 A16 1.78116 0.00001 0.00000 0.00037 0.00037 1.78152 A17 1.42057 0.00001 0.00000 -0.00041 -0.00041 1.42016 A18 1.56342 0.00001 0.00000 0.00032 0.00032 1.56374 A19 1.57204 0.00000 0.00000 0.00004 0.00004 1.57208 A20 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A21 2.04297 0.00000 0.00000 0.00008 0.00008 2.04306 A22 1.72129 0.00000 0.00000 -0.00032 -0.00032 1.72097 A23 1.99342 0.00000 0.00000 -0.00010 -0.00010 1.99332 A24 2.11014 0.00000 0.00000 0.00004 0.00005 2.11018 A25 2.10580 0.00000 0.00000 -0.00008 -0.00008 2.10572 A26 1.91783 0.00000 0.00000 0.00006 0.00006 1.91789 A27 1.57207 0.00001 0.00000 -0.00014 -0.00014 1.57192 A28 1.56373 0.00000 0.00000 0.00037 0.00037 1.56410 A29 1.72083 0.00000 0.00000 0.00042 0.00042 1.72126 A30 2.04306 0.00000 0.00000 -0.00027 -0.00027 2.04279 A31 1.28222 0.00000 0.00000 0.00008 0.00008 1.28230 A32 2.10576 -0.00001 0.00000 -0.00003 -0.00003 2.10573 A33 2.11018 0.00000 0.00000 -0.00006 -0.00006 2.11011 A34 1.99334 0.00000 0.00000 -0.00003 -0.00003 1.99331 D1 -2.97159 -0.00001 0.00000 -0.00010 -0.00010 -2.97169 D2 0.58404 0.00000 0.00000 0.00010 0.00010 0.58414 D3 -1.04064 0.00000 0.00000 -0.00013 -0.00013 -1.04077 D4 -0.01231 0.00000 0.00000 -0.00001 -0.00001 -0.01232 D5 -2.73986 0.00000 0.00000 0.00018 0.00018 -2.73967 D6 1.91865 0.00000 0.00000 -0.00005 -0.00005 1.91860 D7 -0.00016 0.00000 0.00000 0.00038 0.00038 0.00022 D8 2.96240 0.00001 0.00000 0.00042 0.00042 2.96282 D9 -2.96267 0.00000 0.00000 0.00031 0.00031 -2.96236 D10 -0.00011 0.00000 0.00000 0.00035 0.00035 0.00024 D11 0.90924 -0.00001 0.00000 -0.00078 -0.00078 0.90846 D12 -1.23506 0.00000 0.00000 -0.00071 -0.00071 -1.23577 D13 3.05478 0.00000 0.00000 -0.00068 -0.00068 3.05410 D14 3.08840 -0.00001 0.00000 -0.00089 -0.00089 3.08751 D15 0.94409 0.00000 0.00000 -0.00081 -0.00081 0.94328 D16 -1.04924 0.00000 0.00000 -0.00079 -0.00079 -1.05003 D17 2.97147 0.00001 0.00000 0.00022 0.00022 2.97169 D18 -0.58376 0.00000 0.00000 -0.00016 -0.00016 -0.58392 D19 1.04065 0.00000 0.00000 -0.00010 -0.00010 1.04055 D20 0.01212 0.00000 0.00000 0.00017 0.00017 0.01229 D21 2.74008 0.00000 0.00000 -0.00021 -0.00021 2.73987 D22 -1.91870 -0.00001 0.00000 -0.00015 -0.00015 -1.91885 D23 2.14201 0.00000 0.00000 0.00004 0.00004 2.14204 D24 -1.38448 -0.00001 0.00000 -0.00032 -0.00032 -1.38480 D25 -3.05379 0.00000 0.00000 -0.00092 -0.00092 -3.05470 D26 1.23597 0.00000 0.00000 -0.00082 -0.00082 1.23516 D27 -0.90839 0.00001 0.00000 -0.00074 -0.00074 -0.90913 D28 1.05027 0.00000 0.00000 -0.00093 -0.00093 1.04934 D29 -0.94316 0.00000 0.00000 -0.00083 -0.00083 -0.94398 D30 -3.08753 0.00001 0.00000 -0.00075 -0.00075 -3.08828 D31 2.15337 0.00000 0.00000 -0.00073 -0.00073 2.15265 D32 -0.00050 0.00000 0.00000 0.00091 0.00091 0.00041 D33 -0.45723 0.00000 0.00000 0.00077 0.00077 -0.45646 D34 1.78790 0.00000 0.00000 0.00076 0.00076 1.78866 D35 -1.78055 -0.00001 0.00000 0.00043 0.00043 -1.78012 D36 0.45647 0.00000 0.00000 0.00071 0.00071 0.45718 D37 -0.00026 0.00000 0.00000 0.00056 0.00056 0.00030 D38 2.24487 0.00000 0.00000 0.00056 0.00056 2.24543 D39 -1.32359 -0.00001 0.00000 0.00023 0.00023 -1.32336 D40 1.77922 0.00001 0.00000 0.00132 0.00132 1.78053 D41 1.32249 0.00001 0.00000 0.00117 0.00117 1.32366 D42 -2.71557 0.00001 0.00000 0.00116 0.00116 -2.71440 D43 -0.00084 0.00000 0.00000 0.00083 0.00083 0.00000 D44 -1.78897 0.00000 0.00000 0.00093 0.00093 -1.78804 D45 -2.24570 0.00000 0.00000 0.00079 0.00079 -2.24491 D46 -0.00057 0.00000 0.00000 0.00078 0.00078 0.00021 D47 2.71416 -0.00001 0.00000 0.00045 0.00045 2.71461 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001958 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-5.772378D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966699 -0.620443 -0.005252 2 6 0 -0.094489 -1.325520 0.798446 3 1 0 0.019936 -2.395962 0.690679 4 6 0 -0.966325 0.790651 -0.005061 5 6 0 -0.093559 1.494999 0.798643 6 1 0 0.211241 -0.955700 1.772200 7 1 0 0.021474 2.565405 0.691202 8 1 0 0.212367 1.124680 1.772138 9 1 0 -1.544707 1.308214 -0.769902 10 1 0 -1.545175 -1.137474 -0.770382 11 6 0 1.749959 0.774970 0.053415 12 1 0 2.269706 1.331135 0.823468 13 1 0 1.595601 1.327067 -0.865802 14 6 0 1.749609 -0.606802 0.053712 15 1 0 1.595167 -1.159224 -0.865300 16 1 0 2.269100 -1.162838 0.824035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379787 0.000000 3 H 2.147145 1.081922 0.000000 4 C 1.411095 2.425675 3.407531 0.000000 5 C 2.425637 2.820518 3.894113 1.379771 0.000000 6 H 2.158535 1.085557 1.811254 2.755914 2.654550 7 H 3.407516 3.894129 4.961367 2.147157 1.081918 8 H 2.755860 2.654376 3.688022 2.158548 1.085550 9 H 2.153719 3.391077 4.278122 1.089669 2.145007 10 H 1.089669 2.145011 2.483559 2.153706 3.391008 11 C 3.054644 2.892943 3.667955 2.716959 2.114797 12 H 3.869076 3.556383 4.355497 3.383856 2.369070 13 H 3.331474 3.558418 4.332008 2.755373 2.377360 14 C 2.716982 2.114683 2.568773 3.054935 2.893054 15 H 2.755562 2.377108 2.536128 3.332156 3.558848 16 H 3.384125 2.369319 2.568486 3.869302 3.556248 6 7 8 9 10 6 H 0.000000 7 H 3.688190 0.000000 8 H 2.080380 1.811229 0.000000 9 H 3.830267 2.483602 3.095636 0.000000 10 H 3.095603 4.278075 3.830235 2.445688 0.000000 11 C 2.883936 2.569065 2.332487 3.437590 3.897947 12 H 3.219779 2.568164 2.274916 4.133897 4.815361 13 H 3.753202 2.536852 2.985469 3.141828 3.993436 14 C 2.332704 3.668207 2.883424 3.898480 3.437491 15 H 2.985478 4.332675 3.752923 3.994516 3.141851 16 H 2.275237 4.355372 3.218973 4.815792 4.134187 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.083327 1.818809 0.000000 14 C 1.381772 2.149098 2.146875 0.000000 15 H 2.146882 3.083639 2.486291 1.083331 0.000000 16 H 2.149060 2.493973 3.083630 1.082795 1.818805 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 -1.259642 -0.706513 -0.285117 2 6 0 -0.378473 -1.410554 0.509666 3 1 0 -0.263928 -2.480870 0.400774 4 6 0 -1.260880 0.704581 -0.284980 5 6 0 -0.380767 1.409964 0.509755 6 1 0 -0.063247 -1.040339 1.480237 7 1 0 -0.268061 2.480496 0.401108 8 1 0 -0.064502 1.040040 1.480091 9 1 0 -1.847626 1.221446 -1.043899 10 1 0 -1.845301 -1.224240 -1.044288 11 6 0 1.455876 0.692009 -0.254216 12 1 0 1.982814 1.248804 0.510475 13 1 0 1.291516 1.243886 -1.171830 14 6 0 1.457109 -0.689762 -0.253868 15 1 0 1.293931 -1.242404 -1.171237 16 1 0 1.985067 -1.245168 0.511135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8661357 2.4556150 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 144.0470645742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Method 2 part 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000011 -0.000469 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860196961 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018945 -0.000034931 0.000014286 2 6 -0.000025441 0.000010563 -0.000011065 3 1 -0.000000499 0.000000772 -0.000000294 4 6 0.000019357 0.000028129 0.000011233 5 6 -0.000021096 -0.000009670 -0.000005492 6 1 -0.000004205 -0.000000623 0.000002626 7 1 0.000000965 -0.000001941 -0.000005161 8 1 -0.000015167 0.000002769 0.000011950 9 1 -0.000000589 0.000001196 0.000000947 10 1 -0.000003290 -0.000001733 0.000003239 11 6 0.000004323 -0.000029183 -0.000005518 12 1 0.000011032 -0.000002323 -0.000005653 13 1 0.000006216 0.000002012 0.000000335 14 6 0.000000879 0.000036240 -0.000008077 15 1 0.000007323 -0.000000020 -0.000000885 16 1 0.000001249 -0.000001256 -0.000002474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036240 RMS 0.000012530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030389 RMS 0.000005629 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08189 0.00188 0.00808 0.00906 0.01044 Eigenvalues --- 0.01323 0.01375 0.01586 0.01677 0.01862 Eigenvalues --- 0.02114 0.02438 0.02645 0.02900 0.03356 Eigenvalues --- 0.03474 0.04138 0.04287 0.04678 0.05449 Eigenvalues --- 0.05850 0.06204 0.06592 0.08040 0.09102 Eigenvalues --- 0.10754 0.10968 0.12147 0.21756 0.22629 Eigenvalues --- 0.25000 0.26078 0.26441 0.27073 0.27228 Eigenvalues --- 0.27315 0.27687 0.27907 0.39839 0.60217 Eigenvalues --- 0.61645 0.67979 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D5 D18 1 -0.54394 -0.50911 0.21867 0.20219 -0.19279 D21 A17 D47 D42 R2 1 -0.17797 -0.17658 -0.15538 0.14921 -0.14131 RFO step: Lambda0=4.005924717D-09 Lambda=-2.18925231D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008336 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 -0.00003 0.00000 -0.00002 -0.00002 2.60740 R2 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 3.99617 0.00001 0.00000 0.00006 0.00006 3.99623 R7 2.60739 -0.00002 0.00000 0.00000 0.00000 2.60739 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R10 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R11 3.99639 0.00001 0.00000 -0.00011 -0.00011 3.99628 R12 4.40817 0.00000 0.00000 0.00006 0.00006 4.40823 R13 4.40776 0.00001 0.00000 0.00041 0.00041 4.40817 R14 4.29897 0.00001 0.00000 0.00061 0.00061 4.29958 R15 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R16 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R17 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A2 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A3 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A4 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A5 2.12520 0.00000 0.00000 -0.00001 -0.00001 2.12518 A6 1.74410 0.00000 0.00000 -0.00003 -0.00003 1.74408 A7 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A8 1.78130 0.00000 0.00000 0.00006 0.00006 1.78136 A9 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A10 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11116 A13 2.12525 0.00000 0.00000 -0.00002 -0.00002 2.12523 A14 1.74400 0.00000 0.00000 -0.00004 -0.00004 1.74396 A15 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 A16 1.78152 0.00000 0.00000 -0.00016 -0.00016 1.78136 A17 1.42016 0.00000 0.00000 -0.00024 -0.00024 1.41992 A18 1.56374 0.00000 0.00000 0.00010 0.00010 1.56384 A19 1.57208 0.00000 0.00000 0.00006 0.00006 1.57214 A20 1.91790 0.00000 0.00000 -0.00004 -0.00004 1.91786 A21 2.04306 0.00000 0.00000 0.00002 0.00002 2.04308 A22 1.72097 0.00000 0.00000 -0.00003 -0.00003 1.72094 A23 1.99332 0.00000 0.00000 -0.00003 -0.00003 1.99329 A24 2.11018 0.00000 0.00000 -0.00002 -0.00002 2.11016 A25 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A26 1.91789 0.00000 0.00000 0.00004 0.00004 1.91793 A27 1.57192 0.00000 0.00000 0.00008 0.00008 1.57200 A28 1.56410 0.00000 0.00000 -0.00009 -0.00009 1.56401 A29 1.72126 0.00000 0.00000 0.00003 0.00003 1.72129 A30 2.04279 0.00000 0.00000 0.00007 0.00007 2.04286 A31 1.28230 0.00000 0.00000 -0.00008 -0.00008 1.28222 A32 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A33 2.11011 0.00000 0.00000 0.00000 0.00000 2.11012 A34 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99328 D1 -2.97169 0.00000 0.00000 0.00005 0.00005 -2.97164 D2 0.58414 0.00000 0.00000 0.00009 0.00009 0.58423 D3 -1.04077 0.00000 0.00000 0.00010 0.00010 -1.04066 D4 -0.01232 0.00000 0.00000 0.00009 0.00009 -0.01223 D5 -2.73967 0.00000 0.00000 0.00012 0.00012 -2.73955 D6 1.91860 0.00000 0.00000 0.00014 0.00014 1.91874 D7 0.00022 0.00000 0.00000 -0.00015 -0.00015 0.00007 D8 2.96282 0.00000 0.00000 -0.00013 -0.00013 2.96269 D9 -2.96236 0.00000 0.00000 -0.00018 -0.00018 -2.96254 D10 0.00024 0.00000 0.00000 -0.00017 -0.00017 0.00007 D11 0.90846 0.00000 0.00000 0.00001 0.00001 0.90846 D12 -1.23577 0.00000 0.00000 -0.00005 -0.00005 -1.23582 D13 3.05410 0.00000 0.00000 -0.00002 -0.00002 3.05409 D14 3.08751 0.00000 0.00000 0.00002 0.00002 3.08753 D15 0.94328 0.00000 0.00000 -0.00003 -0.00003 0.94324 D16 -1.05003 0.00000 0.00000 -0.00001 -0.00001 -1.05004 D17 2.97169 0.00000 0.00000 -0.00007 -0.00007 2.97162 D18 -0.58392 0.00000 0.00000 -0.00014 -0.00014 -0.58406 D19 1.04055 0.00000 0.00000 0.00016 0.00016 1.04071 D20 0.01229 0.00000 0.00000 -0.00008 -0.00008 0.01221 D21 2.73987 0.00000 0.00000 -0.00015 -0.00015 2.73972 D22 -1.91885 0.00000 0.00000 0.00015 0.00015 -1.91870 D23 2.14204 0.00000 0.00000 0.00009 0.00009 2.14213 D24 -1.38480 0.00000 0.00000 0.00003 0.00003 -1.38477 D25 -3.05470 0.00000 0.00000 -0.00006 -0.00006 -3.05476 D26 1.23516 0.00000 0.00000 -0.00002 -0.00002 1.23514 D27 -0.90913 0.00000 0.00000 -0.00005 -0.00005 -0.90918 D28 1.04934 0.00000 0.00000 0.00003 0.00003 1.04937 D29 -0.94398 0.00000 0.00000 0.00006 0.00006 -0.94392 D30 -3.08828 0.00000 0.00000 0.00004 0.00004 -3.08824 D31 2.15265 0.00000 0.00000 0.00002 0.00002 2.15266 D32 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D33 -0.45646 0.00000 0.00000 0.00002 0.00002 -0.45644 D34 1.78866 0.00000 0.00000 0.00014 0.00014 1.78880 D35 -1.78012 0.00000 0.00000 0.00009 0.00009 -1.78003 D36 0.45718 0.00000 0.00000 -0.00003 -0.00003 0.45714 D37 0.00030 0.00000 0.00000 -0.00003 -0.00003 0.00028 D38 2.24543 0.00000 0.00000 0.00010 0.00010 2.24552 D39 -1.32336 0.00000 0.00000 0.00005 0.00005 -1.32331 D40 1.78053 0.00000 0.00000 0.00009 0.00009 1.78062 D41 1.32366 0.00000 0.00000 0.00010 0.00010 1.32376 D42 -2.71440 0.00000 0.00000 0.00023 0.00023 -2.71418 D43 0.00000 0.00000 0.00000 0.00017 0.00017 0.00017 D44 -1.78804 0.00000 0.00000 -0.00004 -0.00004 -1.78808 D45 -2.24491 0.00000 0.00000 -0.00004 -0.00004 -2.24495 D46 0.00021 0.00000 0.00000 0.00009 0.00009 0.00030 D47 2.71461 0.00000 0.00000 0.00004 0.00004 2.71465 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-8.943307D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,14) 2.1147 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0819 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0856 -DE/DX = 0.0 ! ! R11 R(5,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(6,14) 2.3327 -DE/DX = 0.0 ! ! R13 R(8,11) 2.3325 -DE/DX = 0.0 ! ! R14 R(8,12) 2.2749 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7143 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.1402 -DE/DX = 0.0 ! ! A3 A(4,1,10) 118.341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9585 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.7649 -DE/DX = 0.0 ! ! A6 A(1,2,14) 99.9297 -DE/DX = 0.0 ! ! A7 A(3,2,6) 113.3671 -DE/DX = 0.0 ! ! A8 A(3,2,14) 102.0612 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.7123 -DE/DX = 0.0 ! ! A10 A(1,4,9) 118.3423 -DE/DX = 0.0 ! ! A11 A(5,4,9) 120.1412 -DE/DX = 0.0 ! ! A12 A(4,5,7) 120.9613 -DE/DX = 0.0 ! ! A13 A(4,5,8) 121.7681 -DE/DX = 0.0 ! ! A14 A(4,5,11) 99.9237 -DE/DX = 0.0 ! ! A15 A(7,5,8) 113.3656 -DE/DX = 0.0 ! ! A16 A(7,5,11) 102.0737 -DE/DX = 0.0 ! ! A17 A(5,8,12) 81.3694 -DE/DX = 0.0 ! ! A18 A(5,11,12) 89.5957 -DE/DX = 0.0 ! ! A19 A(5,11,13) 90.0734 -DE/DX = 0.0 ! ! A20 A(5,11,14) 109.8876 -DE/DX = 0.0 ! ! A21 A(8,11,13) 117.0585 -DE/DX = 0.0 ! ! A22 A(8,11,14) 98.604 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2091 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9045 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.649 -DE/DX = 0.0 ! ! A26 A(2,14,11) 109.887 -DE/DX = 0.0 ! ! A27 A(2,14,15) 90.0644 -DE/DX = 0.0 ! ! A28 A(2,14,16) 89.6165 -DE/DX = 0.0 ! ! A29 A(6,14,11) 98.6207 -DE/DX = 0.0 ! ! A30 A(6,14,15) 117.0435 -DE/DX = 0.0 ! ! A31 A(6,14,16) 73.4705 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6494 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9006 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2081 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -170.2654 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 33.4689 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -59.6317 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -0.706 -DE/DX = 0.0 ! ! D5 D(10,1,2,6) -156.9718 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 109.9277 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) 0.0125 -DE/DX = 0.0 ! ! D8 D(2,1,4,9) 169.7573 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -169.7308 -DE/DX = 0.0 ! ! D10 D(10,1,4,9) 0.014 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) 52.0508 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) -70.8045 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) 174.9873 -DE/DX = 0.0 ! ! D14 D(3,2,14,11) 176.9012 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 54.0459 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) -60.1623 -DE/DX = 0.0 ! ! D17 D(1,4,5,7) 170.2652 -DE/DX = 0.0 ! ! D18 D(1,4,5,8) -33.4563 -DE/DX = 0.0 ! ! D19 D(1,4,5,11) 59.6191 -DE/DX = 0.0 ! ! D20 D(9,4,5,7) 0.7042 -DE/DX = 0.0 ! ! D21 D(9,4,5,8) 156.9827 -DE/DX = 0.0 ! ! D22 D(9,4,5,11) -109.9418 -DE/DX = 0.0 ! ! D23 D(4,5,8,12) 122.7299 -DE/DX = 0.0 ! ! D24 D(7,5,8,12) -79.3431 -DE/DX = 0.0 ! ! D25 D(4,5,11,12) -175.0215 -DE/DX = 0.0 ! ! D26 D(4,5,11,13) 70.7693 -DE/DX = 0.0 ! ! D27 D(4,5,11,14) -52.0895 -DE/DX = 0.0 ! ! D28 D(7,5,11,12) 60.1228 -DE/DX = 0.0 ! ! D29 D(7,5,11,13) -54.0863 -DE/DX = 0.0 ! ! D30 D(7,5,11,14) -176.9452 -DE/DX = 0.0 ! ! D31 D(5,8,11,12) 123.3377 -DE/DX = 0.0 ! ! D32 D(5,11,14,2) 0.0238 -DE/DX = 0.0 ! ! D33 D(5,11,14,6) -26.1531 -DE/DX = 0.0 ! ! D34 D(5,11,14,15) 102.4829 -DE/DX = 0.0 ! ! D35 D(5,11,14,16) -101.9934 -DE/DX = 0.0 ! ! D36 D(8,11,14,2) 26.1943 -DE/DX = 0.0 ! ! D37 D(8,11,14,6) 0.0175 -DE/DX = 0.0 ! ! D38 D(8,11,14,15) 128.6535 -DE/DX = 0.0 ! ! D39 D(8,11,14,16) -75.8229 -DE/DX = 0.0 ! ! D40 D(12,11,14,2) 102.017 -DE/DX = 0.0 ! ! D41 D(12,11,14,6) 75.8401 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5239 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D44 D(13,11,14,2) -102.4469 -DE/DX = 0.0 ! ! D45 D(13,11,14,6) -128.6238 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0122 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966699 -0.620443 -0.005252 2 6 0 -0.094489 -1.325520 0.798446 3 1 0 0.019936 -2.395962 0.690679 4 6 0 -0.966325 0.790651 -0.005061 5 6 0 -0.093559 1.494999 0.798643 6 1 0 0.211241 -0.955700 1.772200 7 1 0 0.021474 2.565405 0.691202 8 1 0 0.212367 1.124680 1.772138 9 1 0 -1.544707 1.308214 -0.769902 10 1 0 -1.545175 -1.137474 -0.770382 11 6 0 1.749959 0.774970 0.053415 12 1 0 2.269706 1.331135 0.823468 13 1 0 1.595601 1.327067 -0.865802 14 6 0 1.749609 -0.606802 0.053712 15 1 0 1.595167 -1.159224 -0.865300 16 1 0 2.269100 -1.162838 0.824035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379787 0.000000 3 H 2.147145 1.081922 0.000000 4 C 1.411095 2.425675 3.407531 0.000000 5 C 2.425637 2.820518 3.894113 1.379771 0.000000 6 H 2.158535 1.085557 1.811254 2.755914 2.654550 7 H 3.407516 3.894129 4.961367 2.147157 1.081918 8 H 2.755860 2.654376 3.688022 2.158548 1.085550 9 H 2.153719 3.391077 4.278122 1.089669 2.145007 10 H 1.089669 2.145011 2.483559 2.153706 3.391008 11 C 3.054644 2.892943 3.667955 2.716959 2.114797 12 H 3.869076 3.556383 4.355497 3.383856 2.369070 13 H 3.331474 3.558418 4.332008 2.755373 2.377360 14 C 2.716982 2.114683 2.568773 3.054935 2.893054 15 H 2.755562 2.377108 2.536128 3.332156 3.558848 16 H 3.384125 2.369319 2.568486 3.869302 3.556248 6 7 8 9 10 6 H 0.000000 7 H 3.688190 0.000000 8 H 2.080380 1.811229 0.000000 9 H 3.830267 2.483602 3.095636 0.000000 10 H 3.095603 4.278075 3.830235 2.445688 0.000000 11 C 2.883936 2.569065 2.332487 3.437590 3.897947 12 H 3.219779 2.568164 2.274916 4.133897 4.815361 13 H 3.753202 2.536852 2.985469 3.141828 3.993436 14 C 2.332704 3.668207 2.883424 3.898480 3.437491 15 H 2.985478 4.332675 3.752923 3.994516 3.141851 16 H 2.275237 4.355372 3.218973 4.815792 4.134187 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.083327 1.818809 0.000000 14 C 1.381772 2.149098 2.146875 0.000000 15 H 2.146882 3.083639 2.486291 1.083331 0.000000 16 H 2.149060 2.493973 3.083630 1.082795 1.818805 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 -1.259642 -0.706513 -0.285117 2 6 0 -0.378473 -1.410554 0.509666 3 1 0 -0.263928 -2.480870 0.400774 4 6 0 -1.260880 0.704581 -0.284980 5 6 0 -0.380767 1.409964 0.509755 6 1 0 -0.063247 -1.040339 1.480237 7 1 0 -0.268061 2.480496 0.401108 8 1 0 -0.064502 1.040040 1.480091 9 1 0 -1.847626 1.221446 -1.043899 10 1 0 -1.845301 -1.224240 -1.044288 11 6 0 1.455876 0.692009 -0.254216 12 1 0 1.982814 1.248804 0.510475 13 1 0 1.291516 1.243886 -1.171830 14 6 0 1.457109 -0.689762 -0.253868 15 1 0 1.293931 -1.242404 -1.171237 16 1 0 1.985067 -1.245168 0.511135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8661357 2.4556150 ********************************************************************** 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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42076 -0.30401 0.28787 -0.26961 -0.18320 2 1PX 0.08912 0.01592 0.08328 0.15006 0.01590 3 1PY 0.06859 -0.06946 -0.20458 -0.20382 0.12117 4 1PZ 0.05900 -0.01161 0.06469 0.17736 -0.00871 5 2 C 1S 0.34935 -0.08924 0.47061 0.36866 -0.04135 6 1PX -0.04154 0.11787 -0.05602 0.05854 0.16481 7 1PY 0.09842 -0.03973 -0.01117 -0.08489 -0.02295 8 1PZ -0.05784 0.03547 -0.05757 0.12102 0.05070 9 3 H 1S 0.12145 -0.01625 0.22682 0.21650 0.00735 10 4 C 1S 0.42077 -0.30409 -0.28779 -0.26959 0.18324 11 1PX 0.08925 0.01578 -0.08295 0.14973 -0.01615 12 1PY -0.06844 0.06944 -0.20472 0.20406 0.12114 13 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00871 14 5 C 1S 0.34937 -0.08936 -0.47056 0.36870 0.04133 15 1PX -0.04138 0.11782 0.05602 0.05843 -0.16479 16 1PY -0.09849 0.03992 -0.01108 0.08498 -0.02319 17 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05070 18 6 H 1S 0.16153 -0.00772 0.17525 0.23628 0.03397 19 7 H 1S 0.12145 -0.01632 -0.22679 0.21653 -0.00734 20 8 H 1S 0.16156 -0.00773 -0.17524 0.23630 -0.03402 21 9 H 1S 0.13872 -0.12366 -0.13517 -0.18304 0.11915 22 10 H 1S 0.13872 -0.12362 0.13520 -0.18305 -0.11910 23 11 C 1S 0.27705 0.50615 -0.11942 -0.12808 -0.40898 24 1PX -0.04588 0.04496 0.03288 -0.05745 -0.03667 25 1PY -0.06289 -0.14398 -0.08513 0.08310 -0.27846 26 1PZ 0.01259 -0.00505 -0.01093 0.06220 0.00324 27 12 H 1S 0.11322 0.21067 -0.07938 -0.01905 -0.28970 28 13 H 1S 0.11893 0.19661 -0.08209 -0.05946 -0.27193 29 14 C 1S 0.27704 0.50618 0.11930 -0.12802 0.40900 30 1PX -0.04599 0.04470 -0.03277 -0.05732 0.03720 31 1PY 0.06282 0.14404 -0.08522 -0.08322 -0.27839 32 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00312 33 15 H 1S 0.11892 0.19664 0.08207 -0.05940 0.27195 34 16 H 1S 0.11321 0.21069 0.07930 -0.01904 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.28061 0.00138 0.02504 -0.01990 0.01975 2 1PX -0.07030 -0.12996 -0.20768 -0.18670 0.14014 3 1PY -0.16665 -0.29734 0.03783 0.28596 0.05536 4 1PZ -0.11744 -0.23167 -0.13231 -0.16013 0.07072 5 2 C 1S -0.23982 0.06009 -0.00918 -0.00425 -0.02881 6 1PX -0.14996 -0.01522 0.08317 0.24099 -0.00974 7 1PY 0.11908 -0.34622 -0.09869 -0.04800 0.04877 8 1PZ -0.25301 -0.15541 0.15885 0.30676 -0.14793 9 3 H 1S -0.18743 0.26313 0.05774 0.03527 -0.03371 10 4 C 1S -0.28058 0.00135 0.02507 -0.01990 0.01980 11 1PX 0.07061 -0.13049 -0.20766 -0.18620 0.14045 12 1PY -0.16660 0.29714 -0.03815 -0.28626 -0.05514 13 1PZ 0.11736 -0.23157 -0.13237 -0.16014 0.07093 14 5 C 1S 0.23980 0.06013 -0.00928 -0.00421 -0.02875 15 1PX 0.14985 -0.01584 0.08309 0.24097 -0.00979 16 1PY 0.11927 0.34623 0.09882 0.04830 -0.04930 17 1PZ 0.25300 -0.15530 0.15875 0.30675 -0.14785 18 6 H 1S -0.24392 -0.14808 0.10466 0.23681 -0.10540 19 7 H 1S 0.18743 0.26314 0.05773 0.03526 -0.03409 20 8 H 1S 0.24392 -0.14805 0.10458 0.23685 -0.10521 21 9 H 1S -0.25960 0.24389 0.13837 0.04720 -0.10231 22 10 H 1S 0.25961 0.24392 0.13829 0.04722 -0.10213 23 11 C 1S -0.14383 0.01038 -0.00304 -0.02076 -0.02206 24 1PX -0.03172 0.00551 0.20018 -0.11008 0.11517 25 1PY -0.09372 0.09567 0.04497 0.19068 0.56150 26 1PZ 0.04981 -0.13632 0.42614 -0.22203 0.02982 27 12 H 1S -0.07764 -0.02117 0.28216 -0.07454 0.25523 28 13 H 1S -0.12481 0.11914 -0.24208 0.19873 0.17003 29 14 C 1S 0.14381 0.01034 -0.00306 -0.02076 -0.02207 30 1PX 0.03195 0.00566 0.20022 -0.10973 0.11620 31 1PY -0.09364 -0.09571 -0.04438 -0.19100 -0.56127 32 1PZ -0.04964 -0.13631 0.42617 -0.22196 0.03004 33 15 H 1S 0.12471 0.11916 -0.24208 0.19875 0.17008 34 16 H 1S 0.07769 -0.02123 0.28215 -0.07457 0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.06369 -0.02307 0.06557 -0.04697 0.02028 2 1PX 0.14278 0.28454 -0.25116 0.04272 -0.14714 3 1PY 0.00417 0.18496 -0.02571 -0.38709 0.00514 4 1PZ 0.20147 -0.27619 -0.20669 -0.19830 -0.13771 5 2 C 1S 0.05073 0.00704 -0.05267 -0.00573 -0.01051 6 1PX -0.08796 0.31296 0.11372 0.07382 0.10604 7 1PY 0.48464 -0.04585 0.01152 0.32998 0.05715 8 1PZ 0.11761 -0.22620 0.29475 0.03728 0.23681 9 3 H 1S -0.34737 0.08477 -0.05384 -0.26970 -0.06271 10 4 C 1S -0.06365 -0.02312 -0.06559 -0.04694 -0.02031 11 1PX -0.14283 0.28483 0.25115 0.04181 0.14725 12 1PY 0.00394 -0.18440 -0.02510 0.38720 0.00563 13 1PZ -0.20118 -0.27631 0.20664 -0.19841 0.13749 14 5 C 1S -0.05076 0.00698 0.05269 -0.00576 0.01050 15 1PX 0.08692 0.31278 -0.11397 0.07451 -0.10610 16 1PY 0.48477 0.04672 0.01131 -0.32985 0.05673 17 1PZ -0.11757 -0.22648 -0.29454 0.03745 -0.23675 18 6 H 1S 0.18665 -0.09114 0.20049 0.15841 0.18462 19 7 H 1S 0.34731 0.08498 0.05374 -0.26972 0.06247 20 8 H 1S -0.18672 -0.09134 -0.20037 0.15861 -0.18448 21 9 H 1S 0.12690 -0.05443 -0.27254 0.22261 -0.16188 22 10 H 1S -0.12701 -0.05439 0.27265 0.22239 0.16203 23 11 C 1S -0.02234 -0.01007 0.00111 -0.00360 0.00035 24 1PX -0.00012 -0.30323 -0.11913 -0.16848 0.15852 25 1PY -0.00320 -0.03443 0.00168 0.10847 0.00121 26 1PZ -0.04558 0.18950 -0.26993 0.04911 0.37572 27 12 H 1S -0.03483 -0.02506 -0.20547 0.00875 0.28236 28 13 H 1S 0.02465 -0.09163 0.19987 0.03140 -0.27939 29 14 C 1S 0.02234 -0.01004 -0.00109 -0.00357 -0.00034 30 1PX 0.00041 -0.30327 0.11922 -0.16820 -0.15856 31 1PY -0.00383 0.03398 0.00201 -0.10876 0.00074 32 1PZ 0.04539 0.18965 0.26986 0.04935 -0.37571 33 15 H 1S -0.02434 -0.09178 -0.19982 0.03125 0.27938 34 16 H 1S 0.03510 -0.02494 0.20548 0.00892 -0.28238 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 -0.00050 -0.00638 0.00427 -0.01678 -0.05367 2 1PX -0.20500 0.34275 -0.22907 0.34348 0.30374 3 1PY -0.03538 0.02233 -0.04757 0.00959 0.00320 4 1PZ 0.25274 -0.29776 0.20918 -0.29234 -0.29853 5 2 C 1S -0.05731 0.04475 0.08127 0.01825 -0.04927 6 1PX -0.46768 0.03735 0.47970 -0.02995 -0.34792 7 1PY -0.16025 0.03902 0.14508 0.00647 -0.09852 8 1PZ 0.26460 0.04127 -0.28362 0.02138 0.17993 9 3 H 1S 0.04126 -0.00890 -0.00710 0.00187 -0.02127 10 4 C 1S 0.00044 -0.00636 0.00424 0.01677 0.05368 11 1PX 0.20821 0.34074 -0.22875 -0.34370 -0.30365 12 1PY -0.03517 -0.02133 0.04711 0.00898 0.00261 13 1PZ -0.25553 -0.29549 0.20894 0.29266 0.29859 14 5 C 1S 0.05772 0.04419 0.08128 -0.01818 0.04921 15 1PX 0.46824 0.03314 0.47986 0.03053 0.34798 16 1PY -0.15975 -0.03750 -0.14421 0.00638 -0.09783 17 1PZ -0.26442 0.04376 -0.28382 -0.02172 -0.18001 18 6 H 1S -0.00615 0.09707 -0.01206 0.07274 0.01732 19 7 H 1S -0.04134 -0.00855 -0.00710 -0.00184 0.02126 20 8 H 1S 0.00706 0.09703 -0.01195 -0.07275 -0.01730 21 9 H 1S 0.05373 0.00644 0.03352 -0.01094 -0.00101 22 10 H 1S -0.05369 0.00688 0.03354 0.01102 0.00103 23 11 C 1S -0.02593 -0.07497 -0.04538 0.07005 -0.05844 24 1PX -0.21570 0.47843 0.21443 -0.48714 0.34847 25 1PY -0.02337 -0.09948 -0.04200 0.06984 -0.05600 26 1PZ 0.10809 -0.18633 -0.09098 0.19699 -0.14647 27 12 H 1S -0.05223 -0.00987 -0.04854 -0.04306 -0.00080 28 13 H 1S -0.07576 -0.02314 -0.04271 -0.03127 0.00193 29 14 C 1S 0.02523 -0.07523 -0.04531 -0.07013 0.05847 30 1PX 0.22013 0.47625 0.21374 0.48725 -0.34845 31 1PY -0.02206 0.10046 0.04227 0.07068 -0.05657 32 1PZ -0.10982 -0.18530 -0.09070 -0.19707 0.14647 33 15 H 1S 0.07558 -0.02386 -0.04278 0.03126 -0.00193 34 16 H 1S 0.05209 -0.01031 -0.04855 0.04301 0.00081 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.14340 0.07220 -0.00617 0.02410 0.24207 2 1PX -0.05766 0.29671 -0.00657 0.00118 0.07249 3 1PY 0.56919 -0.06202 -0.03706 -0.01711 -0.15066 4 1PZ -0.04731 0.29523 0.00636 0.00454 0.06975 5 2 C 1S 0.03956 -0.14403 -0.02927 -0.01856 -0.14548 6 1PX -0.13021 0.22032 0.00110 0.00921 0.10974 7 1PY 0.22582 -0.08911 0.00183 -0.04001 -0.40389 8 1PZ -0.02703 0.31192 -0.00557 -0.01834 -0.07988 9 3 H 1S 0.24692 0.04558 0.02652 -0.02837 -0.29813 10 4 C 1S -0.14340 0.07210 0.00629 0.02413 0.24191 11 1PX 0.05666 0.29667 0.00668 0.00118 0.07211 12 1PY 0.56927 0.06253 -0.03697 0.01739 0.15075 13 1PZ 0.04740 0.29514 -0.00631 0.00462 0.06965 14 5 C 1S -0.03958 -0.14402 0.02916 -0.01882 -0.14537 15 1PX 0.12980 0.22021 -0.00103 0.00919 0.10888 16 1PY 0.22604 0.08941 0.00203 0.04000 0.40407 17 1PZ 0.02702 0.31183 0.00551 -0.01828 -0.07994 18 6 H 1S -0.07519 -0.20589 0.01966 0.03862 0.28607 19 7 H 1S -0.24691 0.04556 -0.02665 -0.02813 -0.29819 20 8 H 1S 0.07523 -0.20585 -0.01948 0.03869 0.28615 21 9 H 1S -0.11079 0.31075 0.01449 -0.02084 -0.16610 22 10 H 1S 0.11077 0.31073 -0.01454 -0.02074 -0.16611 23 11 C 1S -0.01089 0.00311 -0.20527 -0.02431 -0.01627 24 1PX 0.00020 -0.01143 0.06699 -0.17242 0.00052 25 1PY 0.02358 0.00181 0.62747 -0.02359 -0.01616 26 1PZ -0.00049 -0.00454 -0.02747 -0.39918 0.04774 27 12 H 1S -0.00906 0.00540 -0.16411 0.41297 -0.02798 28 13 H 1S -0.00327 -0.00747 -0.16783 -0.36514 0.06340 29 14 C 1S 0.01087 0.00309 0.20508 -0.02557 -0.01620 30 1PX -0.00025 -0.01141 -0.06925 -0.17194 0.00049 31 1PY 0.02359 -0.00192 0.62752 0.01904 0.01629 32 1PZ 0.00049 -0.00453 0.02457 -0.39942 0.04773 33 15 H 1S 0.00329 -0.00749 0.16549 -0.36628 0.06340 34 16 H 1S 0.00907 0.00534 0.16680 0.41188 -0.02798 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.35223 0.34017 -0.00615 -0.07380 0.15143 2 1PX -0.24861 -0.13168 -0.05833 0.04257 0.07838 3 1PY 0.03094 0.05526 0.03317 0.00479 0.28451 4 1PZ -0.17388 -0.15567 -0.08055 0.07043 0.10166 5 2 C 1S 0.21336 -0.16686 0.39966 -0.00828 0.18654 6 1PX -0.23197 -0.01932 0.04599 0.01076 0.05117 7 1PY 0.03848 -0.11581 -0.14276 0.01535 -0.36968 8 1PZ -0.34137 -0.15130 0.14478 -0.01116 -0.00782 9 3 H 1S -0.14860 -0.00139 -0.38453 0.00009 -0.43417 10 4 C 1S 0.35235 -0.34024 -0.00631 0.07382 -0.15141 11 1PX 0.24866 0.13164 -0.05826 -0.04258 -0.07890 12 1PY 0.03141 0.05541 -0.03314 0.00473 0.28442 13 1PZ 0.17394 0.15570 -0.08046 -0.07041 -0.10160 14 5 C 1S -0.21344 0.16676 0.39962 0.00831 -0.18666 15 1PX 0.23210 0.01954 0.04582 -0.01076 -0.05056 16 1PY 0.03899 -0.11582 0.14269 0.01539 -0.36985 17 1PZ 0.34132 0.15113 0.14481 0.01119 0.00772 18 6 H 1S 0.20141 0.31425 -0.32114 -0.00309 -0.02464 19 7 H 1S 0.14848 0.00146 -0.38442 -0.00016 0.43432 20 8 H 1S -0.20133 -0.31408 -0.32117 0.00307 0.02471 21 9 H 1S -0.04830 0.39982 -0.05173 -0.11430 -0.11028 22 10 H 1S 0.04827 -0.39972 -0.05186 0.11431 0.11025 23 11 C 1S -0.00714 0.08907 0.09919 0.47081 -0.02680 24 1PX -0.01918 0.03852 0.02243 0.13194 0.00493 25 1PY 0.00763 -0.02376 0.06796 -0.03088 0.04028 26 1PZ 0.00282 0.01454 -0.01953 0.06229 0.02911 27 12 H 1S 0.00306 -0.07172 -0.07825 -0.40772 -0.02323 28 13 H 1S 0.00446 -0.03601 -0.10348 -0.25310 0.01885 29 14 C 1S 0.00713 -0.08904 0.09926 -0.47074 0.02682 30 1PX 0.01921 -0.03849 0.02255 -0.13192 -0.00499 31 1PY 0.00768 -0.02385 -0.06790 -0.03121 0.04024 32 1PZ -0.00269 -0.01452 -0.01962 -0.06233 -0.02910 33 15 H 1S -0.00433 0.03599 -0.10361 0.25299 -0.01884 34 16 H 1S -0.00317 0.07170 -0.07821 0.40770 0.02317 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.29823 0.01266 0.01765 0.06276 2 1PX 0.06787 0.01017 -0.03861 -0.19789 3 1PY 0.24349 0.02368 -0.01511 -0.05221 4 1PZ 0.12828 0.01392 -0.02880 -0.26126 5 2 C 1S 0.09244 -0.00083 0.10180 0.31161 6 1PX -0.12649 0.00479 0.04622 0.02339 7 1PY -0.14333 -0.02435 0.01141 0.08962 8 1PZ -0.22871 -0.01027 0.05707 0.17359 9 3 H 1S -0.19921 -0.02460 -0.06160 -0.10417 10 4 C 1S -0.29815 -0.01261 0.01763 -0.06277 11 1PX 0.06829 -0.01045 -0.03848 0.19806 12 1PY -0.24340 0.02370 0.01491 -0.05193 13 1PZ 0.12814 -0.01408 -0.02856 0.26125 14 5 C 1S 0.09239 0.00156 0.10164 -0.31172 15 1PX -0.12681 -0.00448 0.04626 -0.02366 16 1PY 0.14314 -0.02436 -0.01122 0.08965 17 1PZ -0.22866 0.01057 0.05690 -0.17362 18 6 H 1S 0.17195 0.01558 -0.12856 -0.38433 19 7 H 1S -0.19916 0.02408 -0.06164 0.10422 20 8 H 1S 0.17201 -0.01637 -0.12831 0.38446 21 9 H 1S 0.39632 -0.01106 -0.05129 0.28376 22 10 H 1S 0.39644 0.01081 -0.05154 -0.28372 23 11 C 1S -0.04518 0.10650 -0.35945 0.06487 24 1PX -0.00374 -0.16420 -0.05146 -0.01038 25 1PY -0.03328 -0.00635 -0.27297 0.01626 26 1PZ 0.00753 -0.45103 0.04891 0.00108 27 12 H 1S 0.04089 0.27209 0.33054 -0.05603 28 13 H 1S 0.04577 -0.42521 0.37547 -0.05681 29 14 C 1S -0.04514 -0.10863 -0.35893 -0.06470 30 1PX -0.00383 0.16385 -0.05300 0.01037 31 1PY 0.03326 -0.00420 0.27288 0.01615 32 1PZ 0.00741 0.45130 0.04607 -0.00112 33 15 H 1S 0.04565 0.42740 0.37299 0.05664 34 16 H 1S 0.04093 -0.27010 0.33224 0.05586 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX -0.05275 1.00953 3 1PY -0.02903 0.02695 0.99313 4 1PZ -0.03461 0.00520 0.02304 1.05071 5 2 C 1S 0.29853 0.36430 -0.23854 0.25174 1.12398 6 1PX -0.33422 0.19592 0.30689 -0.62773 0.03121 7 1PY 0.25585 0.34439 -0.06600 0.12720 -0.03047 8 1PZ -0.27035 -0.51675 0.18032 0.07684 0.03544 9 3 H 1S -0.01343 -0.01604 0.00250 -0.00266 0.55287 10 4 C 1S 0.28491 -0.01700 0.48755 0.03093 -0.00276 11 1PX -0.01615 0.36974 -0.01266 -0.24236 0.00708 12 1PY -0.48759 0.01450 -0.64804 -0.01683 0.00749 13 1PZ 0.03084 -0.24246 0.01621 0.31147 -0.01581 14 5 C 1S -0.00277 0.00709 -0.00748 -0.01580 -0.03375 15 1PX 0.00240 0.00220 0.02564 0.02080 -0.04140 16 1PY 0.01311 -0.01878 0.01553 0.00116 0.02942 17 1PZ -0.00890 0.01477 0.00070 -0.01489 0.01851 18 6 H 1S 0.00167 -0.02994 0.00604 0.00068 0.55216 19 7 H 1S 0.04892 -0.00314 0.06704 0.00972 0.01343 20 8 H 1S -0.01653 0.03883 -0.01705 -0.03439 0.00453 21 9 H 1S -0.01954 0.00767 -0.01994 -0.01000 0.03982 22 10 H 1S 0.56720 -0.42515 -0.38038 -0.56418 -0.01270 23 11 C 1S -0.00625 -0.03931 -0.00582 0.02947 -0.00427 24 1PX 0.01329 0.21619 0.02341 -0.17256 0.03245 25 1PY -0.00011 -0.02913 -0.00579 0.02448 -0.00089 26 1PZ -0.00548 -0.08629 -0.01117 0.06741 -0.01398 27 12 H 1S 0.00204 0.00864 0.00213 -0.00718 0.00897 28 13 H 1S 0.00161 0.00247 -0.00098 -0.00104 0.00881 29 14 C 1S -0.00181 -0.02102 -0.00431 0.02367 0.01372 30 1PX 0.00221 -0.00769 0.00047 0.01322 -0.13451 31 1PY 0.00068 0.02388 0.00601 -0.02095 -0.01953 32 1PZ 0.00571 -0.00271 -0.00784 0.00324 0.04803 33 15 H 1S 0.00072 -0.02825 -0.00432 0.02080 0.00667 34 16 H 1S 0.00802 -0.03159 -0.00798 0.03351 -0.00044 6 7 8 9 10 6 1PX 0.98516 7 1PY 0.00284 1.08812 8 1PZ 0.02434 0.04795 1.07116 9 3 H 1S 0.07345 -0.80666 -0.10566 0.86534 10 4 C 1S 0.00243 -0.01311 -0.00891 0.04892 1.10056 11 1PX 0.00222 0.01874 0.01477 -0.00302 -0.05281 12 1PY -0.02567 0.01552 -0.00068 -0.06705 0.02895 13 1PZ 0.02078 -0.00112 -0.01488 0.00970 -0.03460 14 5 C 1S -0.04136 -0.02949 0.01849 0.01343 0.29854 15 1PX -0.22929 -0.07244 0.12794 0.01323 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11 1PX 1.00959 12 1PY -0.02692 0.99304 13 1PZ 0.00527 -0.02304 1.05067 14 5 C 1S 0.36391 0.23914 0.25175 1.12398 15 1PX 0.19681 -0.30634 -0.62762 0.03116 0.98522 16 1PY -0.34382 -0.06705 -0.12826 0.03052 -0.00303 17 1PZ -0.51657 -0.18117 0.07708 0.03544 0.02442 18 6 H 1S 0.03879 0.01712 -0.03439 0.00452 0.00087 19 7 H 1S -0.01603 -0.00253 -0.00266 0.55288 0.07206 20 8 H 1S -0.02991 -0.00610 0.00068 0.55216 0.24729 21 9 H 1S -0.42593 0.37976 -0.56402 -0.01270 0.01420 22 10 H 1S 0.00765 0.01995 -0.01001 0.03982 -0.05910 23 11 C 1S -0.02102 0.00427 0.02368 0.01370 0.10897 24 1PX -0.00768 -0.00049 0.01320 -0.13450 -0.39987 25 1PY -0.02389 0.00597 0.02097 0.01931 0.08544 26 1PZ -0.00272 0.00784 0.00325 0.04802 0.17383 27 12 H 1S -0.03162 0.00791 0.03353 -0.00043 0.02492 28 13 H 1S -0.02822 0.00426 0.02077 0.00667 0.01389 29 14 C 1S -0.03932 0.00575 0.02948 -0.00427 0.00868 30 1PX 0.21611 -0.02299 -0.17253 0.03245 0.00870 31 1PY 0.02948 -0.00577 -0.02476 0.00094 -0.02249 32 1PZ -0.08626 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0.07691 -0.02616 0.55445 -0.14396 34 16 H 1S -0.01897 -0.02605 0.07692 0.55474 0.38415 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00821 1.11573 33 15 H 1S -0.39682 -0.69502 0.85614 34 16 H 1S -0.39809 0.59531 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.00000 1.00953 3 1PY 0.00000 0.00000 0.99313 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98516 7 1PY 0.00000 1.08812 8 1PZ 0.00000 0.00000 1.07116 9 3 H 1S 0.00000 0.00000 0.00000 0.86534 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.00959 12 1PY 0.00000 0.99304 13 1PZ 0.00000 0.00000 1.05067 14 5 C 1S 0.00000 0.00000 0.00000 1.12398 15 1PX 0.00000 0.00000 0.00000 0.00000 0.98522 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.08814 17 1PZ 0.00000 1.07116 18 6 H 1S 0.00000 0.00000 0.85080 19 7 H 1S 0.00000 0.00000 0.00000 0.86534 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.86249 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00953 3 1PY 0.99313 4 1PZ 1.05071 5 2 C 1S 1.12398 6 1PX 0.98516 7 1PY 1.08812 8 1PZ 1.07116 9 3 H 1S 0.86534 10 4 C 1S 1.10056 11 1PX 1.00959 12 1PY 0.99304 13 1PZ 1.05067 14 5 C 1S 1.12398 15 1PX 0.98522 16 1PY 1.08814 17 1PZ 1.07116 18 6 H 1S 0.85080 19 7 H 1S 0.86534 20 8 H 1S 0.85079 21 9 H 1S 0.86250 22 10 H 1S 0.86249 23 11 C 1S 1.11902 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153932 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268424 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153867 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268484 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850797 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865335 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862494 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280319 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856139 0.000000 0.000000 0.000000 14 C 0.000000 4.280353 0.000000 0.000000 15 H 0.000000 0.000000 0.856135 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.153932 2 C -0.268424 3 H 0.134660 4 C -0.153867 5 C -0.268484 6 H 0.149203 7 H 0.134665 8 H 0.149214 9 H 0.137502 10 H 0.137506 11 C -0.280319 12 H 0.137454 13 H 0.143861 14 C -0.280353 15 H 0.143865 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016426 2 C 0.015439 4 C -0.016366 5 C 0.015394 11 C 0.000996 14 C 0.000962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470645742D+02 E-N=-2.461440600412D+02 KE=-2.102705574660D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971430 3 O -0.926214 -0.941258 4 O -0.805967 -0.818326 5 O -0.751847 -0.777569 6 O -0.656493 -0.680201 7 O -0.619265 -0.613091 8 O -0.588265 -0.586495 9 O -0.530480 -0.499584 10 O -0.512342 -0.489802 11 O -0.501747 -0.505150 12 O -0.462275 -0.453808 13 O -0.461054 -0.480597 14 O -0.440232 -0.447719 15 O -0.429252 -0.457702 16 O -0.327549 -0.360856 17 O -0.325334 -0.354729 18 V 0.017315 -0.260071 19 V 0.030665 -0.254561 20 V 0.098258 -0.218326 21 V 0.184946 -0.168039 22 V 0.193654 -0.188132 23 V 0.209693 -0.151707 24 V 0.210100 -0.237060 25 V 0.216290 -0.211604 26 V 0.218224 -0.178900 27 V 0.224917 -0.243697 28 V 0.229010 -0.244547 29 V 0.234951 -0.245865 30 V 0.238251 -0.189012 31 V 0.239726 -0.207085 32 V 0.244456 -0.201743 33 V 0.244614 -0.228606 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705574660D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C6H10|NW1315|16-Mar-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.9666989074,-0.6204434 96,-0.0052517581|C,-0.0944894318,-1.3255195693,0.7984461351|H,0.019935 614,-2.3959622135,0.6906788442|C,-0.9663251377,0.7906511629,-0.0050614 949|C,-0.0935593825,1.4949986823,0.7986433676|H,0.2112414002,-0.955699 6639,1.7721995525|H,0.021473814,2.5654049944,0.6912024429|H,0.21236679 76,1.1246796354,1.7721382407|H,-1.544706975,1.3082141299,-0.7699022734 |H,-1.5451745756,-1.1374735714,-0.770382244|C,1.7499594023,0.774969569 7,0.0534153241|H,2.2697061159,1.3311345865,0.8234683979|H,1.5956006272 ,1.3270668502,-0.8658015836|C,1.7496093545,-0.606802019,0.0537117288|H ,1.5951666063,-1.1592239825,-0.8653003277|H,2.2690996579,-1.1628380758 ,0.8240351281||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=7. 569e-009|RMSF=1.253e-005|Dipole=0.2085422,-0.0000893,0.0602636|PG=C01 [X(C6H10)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 11:02:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Method 2 part 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9666989074,-0.620443496,-0.0052517581 C,0,-0.0944894318,-1.3255195693,0.7984461351 H,0,0.019935614,-2.3959622135,0.6906788442 C,0,-0.9663251377,0.7906511629,-0.0050614949 C,0,-0.0935593825,1.4949986823,0.7986433676 H,0,0.2112414002,-0.9556996639,1.7721995525 H,0,0.021473814,2.5654049944,0.6912024429 H,0,0.2123667976,1.1246796354,1.7721382407 H,0,-1.544706975,1.3082141299,-0.7699022734 H,0,-1.5451745756,-1.1374735714,-0.770382244 C,0,1.7499594023,0.7749695697,0.0534153241 H,0,2.2697061159,1.3311345865,0.8234683979 H,0,1.5956006272,1.3270668502,-0.8658015836 C,0,1.7496093545,-0.606802019,0.0537117288 H,0,1.5951666063,-1.1592239825,-0.8653003277 H,0,2.2690996579,-1.1628380758,0.8240351281 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.1147 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.3327 calculate D2E/DX2 analytically ! ! R13 R(8,11) 2.3325 calculate D2E/DX2 analytically ! ! R14 R(8,12) 2.2749 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7143 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.1402 calculate D2E/DX2 analytically ! ! A3 A(4,1,10) 118.341 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9585 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.7649 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 99.9297 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 113.3671 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 102.0612 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.7123 calculate D2E/DX2 analytically ! ! A10 A(1,4,9) 118.3423 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 120.1412 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 120.9613 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 121.7681 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 99.9237 calculate D2E/DX2 analytically ! ! A15 A(7,5,8) 113.3656 calculate D2E/DX2 analytically ! ! A16 A(7,5,11) 102.0737 calculate D2E/DX2 analytically ! ! A17 A(5,8,12) 81.3694 calculate D2E/DX2 analytically ! ! A18 A(5,11,12) 89.5957 calculate D2E/DX2 analytically ! ! A19 A(5,11,13) 90.0734 calculate D2E/DX2 analytically ! ! A20 A(5,11,14) 109.8876 calculate D2E/DX2 analytically ! ! A21 A(8,11,13) 117.0585 calculate D2E/DX2 analytically ! ! A22 A(8,11,14) 98.604 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2091 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9045 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.649 calculate D2E/DX2 analytically ! ! A26 A(2,14,11) 109.887 calculate D2E/DX2 analytically ! ! A27 A(2,14,15) 90.0644 calculate D2E/DX2 analytically ! ! A28 A(2,14,16) 89.6165 calculate D2E/DX2 analytically ! ! A29 A(6,14,11) 98.6207 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 117.0435 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 73.4705 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6494 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9006 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2081 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -170.2654 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 33.4689 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -59.6317 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -0.706 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,6) -156.9718 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,14) 109.9277 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) 0.0125 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,9) 169.7573 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) -169.7308 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,9) 0.014 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) 52.0508 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) -70.8045 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) 174.9873 calculate D2E/DX2 analytically ! ! D14 D(3,2,14,11) 176.9012 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) 54.0459 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) -60.1623 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,7) 170.2652 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,8) -33.4563 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,11) 59.6191 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,7) 0.7042 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,8) 156.9827 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,11) -109.9418 calculate D2E/DX2 analytically ! ! D23 D(4,5,8,12) 122.7299 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,12) -79.3431 calculate D2E/DX2 analytically ! ! D25 D(4,5,11,12) -175.0215 calculate D2E/DX2 analytically ! ! D26 D(4,5,11,13) 70.7693 calculate D2E/DX2 analytically ! ! D27 D(4,5,11,14) -52.0895 calculate D2E/DX2 analytically ! ! D28 D(7,5,11,12) 60.1228 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,13) -54.0863 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,14) -176.9452 calculate D2E/DX2 analytically ! ! D31 D(5,8,11,12) 123.3377 calculate D2E/DX2 analytically ! ! D32 D(5,11,14,2) 0.0238 calculate D2E/DX2 analytically ! ! D33 D(5,11,14,6) -26.1531 calculate D2E/DX2 analytically ! ! D34 D(5,11,14,15) 102.4829 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,16) -101.9934 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,2) 26.1943 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,6) 0.0175 calculate D2E/DX2 analytically ! ! D38 D(8,11,14,15) 128.6535 calculate D2E/DX2 analytically ! ! D39 D(8,11,14,16) -75.8229 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,2) 102.017 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,6) 75.8401 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5239 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,2) -102.4469 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,6) -128.6238 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0122 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5359 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 -0.966699 -0.620443 -0.005252 2 6 0 -0.094489 -1.325520 0.798446 3 1 0 0.019936 -2.395962 0.690679 4 6 0 -0.966325 0.790651 -0.005061 5 6 0 -0.093559 1.494999 0.798643 6 1 0 0.211241 -0.955700 1.772200 7 1 0 0.021474 2.565405 0.691202 8 1 0 0.212367 1.124680 1.772138 9 1 0 -1.544707 1.308214 -0.769902 10 1 0 -1.545175 -1.137474 -0.770382 11 6 0 1.749959 0.774970 0.053415 12 1 0 2.269706 1.331135 0.823468 13 1 0 1.595601 1.327067 -0.865802 14 6 0 1.749609 -0.606802 0.053712 15 1 0 1.595167 -1.159224 -0.865300 16 1 0 2.269100 -1.162838 0.824035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379787 0.000000 3 H 2.147145 1.081922 0.000000 4 C 1.411095 2.425675 3.407531 0.000000 5 C 2.425637 2.820518 3.894113 1.379771 0.000000 6 H 2.158535 1.085557 1.811254 2.755914 2.654550 7 H 3.407516 3.894129 4.961367 2.147157 1.081918 8 H 2.755860 2.654376 3.688022 2.158548 1.085550 9 H 2.153719 3.391077 4.278122 1.089669 2.145007 10 H 1.089669 2.145011 2.483559 2.153706 3.391008 11 C 3.054644 2.892943 3.667955 2.716959 2.114797 12 H 3.869076 3.556383 4.355497 3.383856 2.369070 13 H 3.331474 3.558418 4.332008 2.755373 2.377360 14 C 2.716982 2.114683 2.568773 3.054935 2.893054 15 H 2.755562 2.377108 2.536128 3.332156 3.558848 16 H 3.384125 2.369319 2.568486 3.869302 3.556248 6 7 8 9 10 6 H 0.000000 7 H 3.688190 0.000000 8 H 2.080380 1.811229 0.000000 9 H 3.830267 2.483602 3.095636 0.000000 10 H 3.095603 4.278075 3.830235 2.445688 0.000000 11 C 2.883936 2.569065 2.332487 3.437590 3.897947 12 H 3.219779 2.568164 2.274916 4.133897 4.815361 13 H 3.753202 2.536852 2.985469 3.141828 3.993436 14 C 2.332704 3.668207 2.883424 3.898480 3.437491 15 H 2.985478 4.332675 3.752923 3.994516 3.141851 16 H 2.275237 4.355372 3.218973 4.815792 4.134187 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.083327 1.818809 0.000000 14 C 1.381772 2.149098 2.146875 0.000000 15 H 2.146882 3.083639 2.486291 1.083331 0.000000 16 H 2.149060 2.493973 3.083630 1.082795 1.818805 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 -1.259642 -0.706513 -0.285117 2 6 0 -0.378473 -1.410554 0.509666 3 1 0 -0.263928 -2.480870 0.400774 4 6 0 -1.260880 0.704581 -0.284980 5 6 0 -0.380767 1.409964 0.509755 6 1 0 -0.063247 -1.040339 1.480237 7 1 0 -0.268061 2.480496 0.401108 8 1 0 -0.064502 1.040040 1.480091 9 1 0 -1.847626 1.221446 -1.043899 10 1 0 -1.845301 -1.224240 -1.044288 11 6 0 1.455876 0.692009 -0.254216 12 1 0 1.982814 1.248804 0.510475 13 1 0 1.291516 1.243886 -1.171830 14 6 0 1.457109 -0.689762 -0.253868 15 1 0 1.293931 -1.242404 -1.171237 16 1 0 1.985067 -1.245168 0.511135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8661357 2.4556150 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.380377828480 -1.335116228715 -0.538793114783 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.715209455847 -2.665560016025 0.963128834179 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 H3 Shell 3 S 6 bf 9 - 9 -0.498752169543 -4.688164364478 0.757353859684 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 -2.382718586334 1.331465302109 -0.538534404635 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 C5 Shell 5 SP 6 bf 14 - 17 -0.719546016942 2.664445568419 0.963296489852 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 H6 Shell 6 S 6 bf 18 - 18 -0.119519677538 -1.965955330540 2.797241856997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.506561661904 4.687458132257 0.757984479745 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 -0.121891947102 1.965391649167 2.796966294386 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.491507961376 2.308199346535 -1.972682922937 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 -3.487113359174 -2.313478641145 -1.973418629322 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 2.751206054011 1.307706891510 -0.480399247298 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.746976083239 2.359897089484 0.964657723463 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.440611164499 2.350604022952 -2.214437918398 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.753537624629 -1.303462009309 -0.479740738983 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.445175917862 -2.347802553742 -2.213317425730 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.751232864811 -2.353026398423 0.965905772119 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 144.0470645742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Method 2 part 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860196961 A.U. after 2 cycles NFock= 1 Conv=0.27D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.14D-08 Max=2.77D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.08D-09 Max=6.59D-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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42076 -0.30401 0.28787 -0.26961 -0.18320 2 1PX 0.08912 0.01592 0.08328 0.15006 0.01590 3 1PY 0.06859 -0.06946 -0.20458 -0.20382 0.12117 4 1PZ 0.05900 -0.01161 0.06469 0.17736 -0.00871 5 2 C 1S 0.34935 -0.08924 0.47061 0.36866 -0.04135 6 1PX -0.04154 0.11787 -0.05602 0.05854 0.16481 7 1PY 0.09842 -0.03973 -0.01117 -0.08489 -0.02295 8 1PZ -0.05784 0.03547 -0.05757 0.12102 0.05070 9 3 H 1S 0.12145 -0.01625 0.22682 0.21650 0.00735 10 4 C 1S 0.42077 -0.30409 -0.28779 -0.26959 0.18324 11 1PX 0.08925 0.01578 -0.08295 0.14973 -0.01615 12 1PY -0.06844 0.06944 -0.20472 0.20406 0.12114 13 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00871 14 5 C 1S 0.34937 -0.08936 -0.47056 0.36870 0.04133 15 1PX -0.04138 0.11782 0.05602 0.05843 -0.16479 16 1PY -0.09849 0.03992 -0.01108 0.08498 -0.02319 17 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05070 18 6 H 1S 0.16153 -0.00772 0.17525 0.23628 0.03397 19 7 H 1S 0.12145 -0.01632 -0.22679 0.21653 -0.00734 20 8 H 1S 0.16156 -0.00773 -0.17524 0.23630 -0.03402 21 9 H 1S 0.13872 -0.12366 -0.13517 -0.18304 0.11915 22 10 H 1S 0.13872 -0.12362 0.13520 -0.18305 -0.11910 23 11 C 1S 0.27705 0.50615 -0.11942 -0.12808 -0.40898 24 1PX -0.04588 0.04496 0.03288 -0.05745 -0.03667 25 1PY -0.06289 -0.14398 -0.08513 0.08310 -0.27846 26 1PZ 0.01259 -0.00505 -0.01093 0.06220 0.00324 27 12 H 1S 0.11322 0.21067 -0.07938 -0.01905 -0.28970 28 13 H 1S 0.11893 0.19661 -0.08209 -0.05946 -0.27193 29 14 C 1S 0.27704 0.50618 0.11930 -0.12802 0.40900 30 1PX -0.04599 0.04470 -0.03277 -0.05732 0.03720 31 1PY 0.06282 0.14404 -0.08522 -0.08322 -0.27839 32 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00312 33 15 H 1S 0.11892 0.19664 0.08207 -0.05940 0.27195 34 16 H 1S 0.11321 0.21069 0.07930 -0.01904 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.28061 0.00138 0.02504 -0.01990 0.01975 2 1PX -0.07030 -0.12996 -0.20768 -0.18670 0.14014 3 1PY -0.16665 -0.29734 0.03783 0.28596 0.05536 4 1PZ -0.11744 -0.23167 -0.13231 -0.16013 0.07072 5 2 C 1S -0.23982 0.06009 -0.00918 -0.00425 -0.02881 6 1PX -0.14996 -0.01522 0.08317 0.24099 -0.00974 7 1PY 0.11908 -0.34622 -0.09869 -0.04800 0.04877 8 1PZ -0.25301 -0.15541 0.15885 0.30676 -0.14793 9 3 H 1S -0.18743 0.26313 0.05774 0.03527 -0.03371 10 4 C 1S -0.28058 0.00135 0.02507 -0.01990 0.01980 11 1PX 0.07061 -0.13049 -0.20766 -0.18620 0.14045 12 1PY -0.16660 0.29714 -0.03815 -0.28626 -0.05514 13 1PZ 0.11736 -0.23157 -0.13237 -0.16014 0.07093 14 5 C 1S 0.23980 0.06013 -0.00928 -0.00421 -0.02875 15 1PX 0.14985 -0.01584 0.08309 0.24097 -0.00979 16 1PY 0.11927 0.34623 0.09882 0.04830 -0.04930 17 1PZ 0.25300 -0.15530 0.15875 0.30675 -0.14785 18 6 H 1S -0.24392 -0.14808 0.10466 0.23681 -0.10540 19 7 H 1S 0.18743 0.26314 0.05773 0.03526 -0.03409 20 8 H 1S 0.24392 -0.14805 0.10458 0.23685 -0.10521 21 9 H 1S -0.25960 0.24389 0.13837 0.04720 -0.10231 22 10 H 1S 0.25961 0.24392 0.13829 0.04722 -0.10213 23 11 C 1S -0.14383 0.01038 -0.00304 -0.02076 -0.02206 24 1PX -0.03172 0.00551 0.20018 -0.11008 0.11517 25 1PY -0.09372 0.09567 0.04497 0.19068 0.56150 26 1PZ 0.04981 -0.13632 0.42614 -0.22203 0.02982 27 12 H 1S -0.07764 -0.02117 0.28216 -0.07454 0.25523 28 13 H 1S -0.12481 0.11914 -0.24208 0.19873 0.17003 29 14 C 1S 0.14381 0.01034 -0.00306 -0.02076 -0.02207 30 1PX 0.03195 0.00566 0.20022 -0.10973 0.11620 31 1PY -0.09364 -0.09571 -0.04438 -0.19100 -0.56127 32 1PZ -0.04964 -0.13631 0.42617 -0.22196 0.03004 33 15 H 1S 0.12471 0.11916 -0.24208 0.19875 0.17008 34 16 H 1S 0.07769 -0.02123 0.28215 -0.07457 0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.06369 -0.02307 0.06557 -0.04697 0.02028 2 1PX 0.14278 0.28454 -0.25116 0.04272 -0.14714 3 1PY 0.00417 0.18496 -0.02571 -0.38709 0.00514 4 1PZ 0.20147 -0.27619 -0.20669 -0.19830 -0.13771 5 2 C 1S 0.05073 0.00704 -0.05267 -0.00573 -0.01051 6 1PX -0.08796 0.31296 0.11372 0.07382 0.10604 7 1PY 0.48464 -0.04585 0.01152 0.32998 0.05715 8 1PZ 0.11761 -0.22620 0.29475 0.03728 0.23681 9 3 H 1S -0.34737 0.08477 -0.05384 -0.26970 -0.06271 10 4 C 1S -0.06365 -0.02312 -0.06559 -0.04694 -0.02031 11 1PX -0.14283 0.28483 0.25115 0.04181 0.14725 12 1PY 0.00394 -0.18440 -0.02510 0.38720 0.00563 13 1PZ -0.20118 -0.27631 0.20664 -0.19841 0.13749 14 5 C 1S -0.05076 0.00698 0.05269 -0.00576 0.01050 15 1PX 0.08692 0.31278 -0.11397 0.07451 -0.10610 16 1PY 0.48477 0.04672 0.01131 -0.32985 0.05673 17 1PZ -0.11757 -0.22648 -0.29454 0.03745 -0.23675 18 6 H 1S 0.18665 -0.09114 0.20049 0.15841 0.18462 19 7 H 1S 0.34731 0.08498 0.05374 -0.26972 0.06247 20 8 H 1S -0.18672 -0.09134 -0.20037 0.15861 -0.18448 21 9 H 1S 0.12690 -0.05443 -0.27254 0.22261 -0.16188 22 10 H 1S -0.12701 -0.05439 0.27265 0.22239 0.16203 23 11 C 1S -0.02234 -0.01007 0.00111 -0.00360 0.00035 24 1PX -0.00012 -0.30323 -0.11913 -0.16848 0.15852 25 1PY -0.00320 -0.03443 0.00168 0.10847 0.00121 26 1PZ -0.04558 0.18950 -0.26993 0.04911 0.37572 27 12 H 1S -0.03483 -0.02506 -0.20547 0.00875 0.28236 28 13 H 1S 0.02465 -0.09163 0.19987 0.03140 -0.27939 29 14 C 1S 0.02234 -0.01004 -0.00109 -0.00357 -0.00034 30 1PX 0.00041 -0.30327 0.11922 -0.16820 -0.15856 31 1PY -0.00383 0.03398 0.00201 -0.10876 0.00074 32 1PZ 0.04539 0.18965 0.26986 0.04935 -0.37571 33 15 H 1S -0.02434 -0.09178 -0.19982 0.03125 0.27938 34 16 H 1S 0.03510 -0.02494 0.20548 0.00892 -0.28238 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 -0.00050 -0.00638 0.00427 -0.01678 -0.05367 2 1PX -0.20500 0.34275 -0.22907 0.34348 0.30374 3 1PY -0.03538 0.02233 -0.04757 0.00959 0.00320 4 1PZ 0.25274 -0.29776 0.20918 -0.29234 -0.29853 5 2 C 1S -0.05731 0.04475 0.08127 0.01825 -0.04927 6 1PX -0.46768 0.03735 0.47970 -0.02995 -0.34792 7 1PY -0.16025 0.03902 0.14508 0.00647 -0.09852 8 1PZ 0.26460 0.04127 -0.28362 0.02138 0.17993 9 3 H 1S 0.04126 -0.00890 -0.00710 0.00187 -0.02127 10 4 C 1S 0.00044 -0.00636 0.00424 0.01677 0.05368 11 1PX 0.20821 0.34074 -0.22875 -0.34370 -0.30365 12 1PY -0.03517 -0.02133 0.04711 0.00898 0.00261 13 1PZ -0.25553 -0.29549 0.20894 0.29266 0.29859 14 5 C 1S 0.05772 0.04419 0.08128 -0.01818 0.04921 15 1PX 0.46824 0.03314 0.47986 0.03053 0.34798 16 1PY -0.15975 -0.03750 -0.14421 0.00638 -0.09783 17 1PZ -0.26442 0.04376 -0.28382 -0.02172 -0.18001 18 6 H 1S -0.00615 0.09707 -0.01206 0.07274 0.01732 19 7 H 1S -0.04134 -0.00855 -0.00710 -0.00184 0.02126 20 8 H 1S 0.00706 0.09703 -0.01195 -0.07275 -0.01730 21 9 H 1S 0.05373 0.00644 0.03352 -0.01094 -0.00101 22 10 H 1S -0.05369 0.00688 0.03354 0.01102 0.00103 23 11 C 1S -0.02593 -0.07497 -0.04538 0.07005 -0.05844 24 1PX -0.21570 0.47843 0.21443 -0.48714 0.34847 25 1PY -0.02337 -0.09948 -0.04200 0.06984 -0.05600 26 1PZ 0.10809 -0.18633 -0.09098 0.19699 -0.14647 27 12 H 1S -0.05223 -0.00987 -0.04854 -0.04306 -0.00080 28 13 H 1S -0.07576 -0.02314 -0.04271 -0.03127 0.00193 29 14 C 1S 0.02523 -0.07523 -0.04531 -0.07013 0.05847 30 1PX 0.22013 0.47625 0.21374 0.48725 -0.34845 31 1PY -0.02206 0.10046 0.04227 0.07068 -0.05657 32 1PZ -0.10982 -0.18530 -0.09070 -0.19707 0.14647 33 15 H 1S 0.07558 -0.02386 -0.04278 0.03126 -0.00193 34 16 H 1S 0.05209 -0.01031 -0.04855 0.04301 0.00081 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.14340 0.07220 -0.00617 0.02410 0.24207 2 1PX -0.05766 0.29671 -0.00657 0.00118 0.07249 3 1PY 0.56919 -0.06202 -0.03706 -0.01711 -0.15066 4 1PZ -0.04731 0.29523 0.00636 0.00454 0.06975 5 2 C 1S 0.03956 -0.14403 -0.02927 -0.01856 -0.14548 6 1PX -0.13021 0.22032 0.00110 0.00921 0.10974 7 1PY 0.22582 -0.08911 0.00183 -0.04001 -0.40389 8 1PZ -0.02703 0.31192 -0.00557 -0.01834 -0.07988 9 3 H 1S 0.24692 0.04558 0.02652 -0.02837 -0.29813 10 4 C 1S -0.14340 0.07210 0.00629 0.02413 0.24191 11 1PX 0.05666 0.29667 0.00668 0.00118 0.07211 12 1PY 0.56927 0.06253 -0.03697 0.01739 0.15075 13 1PZ 0.04740 0.29514 -0.00631 0.00462 0.06965 14 5 C 1S -0.03958 -0.14402 0.02916 -0.01882 -0.14537 15 1PX 0.12980 0.22021 -0.00103 0.00919 0.10888 16 1PY 0.22604 0.08941 0.00203 0.04000 0.40407 17 1PZ 0.02702 0.31183 0.00551 -0.01828 -0.07994 18 6 H 1S -0.07519 -0.20589 0.01966 0.03862 0.28607 19 7 H 1S -0.24691 0.04556 -0.02665 -0.02813 -0.29819 20 8 H 1S 0.07523 -0.20585 -0.01948 0.03869 0.28615 21 9 H 1S -0.11079 0.31075 0.01449 -0.02084 -0.16610 22 10 H 1S 0.11077 0.31073 -0.01454 -0.02074 -0.16611 23 11 C 1S -0.01089 0.00311 -0.20527 -0.02431 -0.01627 24 1PX 0.00020 -0.01143 0.06699 -0.17242 0.00052 25 1PY 0.02358 0.00181 0.62747 -0.02360 -0.01616 26 1PZ -0.00049 -0.00454 -0.02747 -0.39918 0.04774 27 12 H 1S -0.00906 0.00540 -0.16411 0.41297 -0.02798 28 13 H 1S -0.00327 -0.00747 -0.16783 -0.36514 0.06340 29 14 C 1S 0.01087 0.00309 0.20508 -0.02557 -0.01620 30 1PX -0.00025 -0.01141 -0.06925 -0.17194 0.00049 31 1PY 0.02359 -0.00192 0.62752 0.01904 0.01629 32 1PZ 0.00049 -0.00453 0.02457 -0.39942 0.04773 33 15 H 1S 0.00329 -0.00749 0.16549 -0.36628 0.06340 34 16 H 1S 0.00907 0.00534 0.16680 0.41188 -0.02798 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.35223 0.34017 -0.00615 -0.07380 0.15143 2 1PX -0.24861 -0.13168 -0.05833 0.04257 0.07838 3 1PY 0.03094 0.05526 0.03317 0.00479 0.28451 4 1PZ -0.17388 -0.15567 -0.08055 0.07043 0.10166 5 2 C 1S 0.21336 -0.16686 0.39966 -0.00828 0.18654 6 1PX -0.23197 -0.01932 0.04599 0.01076 0.05117 7 1PY 0.03848 -0.11581 -0.14276 0.01535 -0.36968 8 1PZ -0.34137 -0.15130 0.14478 -0.01116 -0.00782 9 3 H 1S -0.14860 -0.00139 -0.38453 0.00009 -0.43417 10 4 C 1S 0.35235 -0.34024 -0.00631 0.07382 -0.15141 11 1PX 0.24866 0.13164 -0.05826 -0.04258 -0.07890 12 1PY 0.03141 0.05541 -0.03314 0.00473 0.28442 13 1PZ 0.17394 0.15570 -0.08046 -0.07041 -0.10160 14 5 C 1S -0.21344 0.16676 0.39962 0.00831 -0.18666 15 1PX 0.23210 0.01954 0.04582 -0.01076 -0.05056 16 1PY 0.03899 -0.11582 0.14269 0.01539 -0.36985 17 1PZ 0.34132 0.15113 0.14481 0.01119 0.00772 18 6 H 1S 0.20141 0.31425 -0.32114 -0.00309 -0.02464 19 7 H 1S 0.14848 0.00146 -0.38442 -0.00016 0.43432 20 8 H 1S -0.20133 -0.31408 -0.32117 0.00307 0.02471 21 9 H 1S -0.04830 0.39982 -0.05173 -0.11430 -0.11028 22 10 H 1S 0.04827 -0.39972 -0.05186 0.11431 0.11025 23 11 C 1S -0.00714 0.08907 0.09919 0.47081 -0.02680 24 1PX -0.01918 0.03852 0.02243 0.13194 0.00493 25 1PY 0.00763 -0.02376 0.06796 -0.03088 0.04028 26 1PZ 0.00282 0.01454 -0.01953 0.06229 0.02911 27 12 H 1S 0.00306 -0.07172 -0.07825 -0.40772 -0.02323 28 13 H 1S 0.00446 -0.03601 -0.10348 -0.25310 0.01885 29 14 C 1S 0.00713 -0.08904 0.09926 -0.47074 0.02682 30 1PX 0.01921 -0.03849 0.02255 -0.13192 -0.00499 31 1PY 0.00768 -0.02385 -0.06790 -0.03121 0.04024 32 1PZ -0.00269 -0.01452 -0.01962 -0.06233 -0.02910 33 15 H 1S -0.00433 0.03599 -0.10361 0.25299 -0.01884 34 16 H 1S -0.00317 0.07170 -0.07821 0.40770 0.02317 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.29823 0.01266 0.01765 0.06276 2 1PX 0.06787 0.01017 -0.03861 -0.19789 3 1PY 0.24349 0.02368 -0.01511 -0.05221 4 1PZ 0.12828 0.01392 -0.02880 -0.26126 5 2 C 1S 0.09244 -0.00084 0.10180 0.31161 6 1PX -0.12649 0.00479 0.04622 0.02339 7 1PY -0.14333 -0.02435 0.01141 0.08962 8 1PZ -0.22871 -0.01027 0.05707 0.17359 9 3 H 1S -0.19921 -0.02460 -0.06160 -0.10417 10 4 C 1S -0.29815 -0.01261 0.01763 -0.06277 11 1PX 0.06829 -0.01045 -0.03848 0.19806 12 1PY -0.24340 0.02370 0.01491 -0.05193 13 1PZ 0.12814 -0.01408 -0.02856 0.26125 14 5 C 1S 0.09239 0.00156 0.10164 -0.31172 15 1PX -0.12681 -0.00449 0.04626 -0.02366 16 1PY 0.14314 -0.02436 -0.01122 0.08965 17 1PZ -0.22866 0.01057 0.05690 -0.17362 18 6 H 1S 0.17195 0.01558 -0.12856 -0.38433 19 7 H 1S -0.19916 0.02408 -0.06164 0.10422 20 8 H 1S 0.17201 -0.01637 -0.12831 0.38446 21 9 H 1S 0.39632 -0.01106 -0.05129 0.28376 22 10 H 1S 0.39644 0.01081 -0.05154 -0.28372 23 11 C 1S -0.04518 0.10650 -0.35944 0.06487 24 1PX -0.00374 -0.16420 -0.05146 -0.01038 25 1PY -0.03328 -0.00635 -0.27297 0.01626 26 1PZ 0.00753 -0.45103 0.04891 0.00108 27 12 H 1S 0.04089 0.27209 0.33054 -0.05603 28 13 H 1S 0.04577 -0.42522 0.37547 -0.05681 29 14 C 1S -0.04514 -0.10863 -0.35894 -0.06470 30 1PX -0.00383 0.16385 -0.05300 0.01037 31 1PY 0.03326 -0.00421 0.27288 0.01615 32 1PZ 0.00741 0.45130 0.04608 -0.00112 33 15 H 1S 0.04565 0.42740 0.37299 0.05664 34 16 H 1S 0.04093 -0.27010 0.33224 0.05586 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX -0.05275 1.00953 3 1PY -0.02903 0.02695 0.99313 4 1PZ -0.03461 0.00520 0.02304 1.05071 5 2 C 1S 0.29853 0.36430 -0.23854 0.25174 1.12398 6 1PX -0.33422 0.19592 0.30689 -0.62773 0.03121 7 1PY 0.25585 0.34439 -0.06600 0.12720 -0.03047 8 1PZ -0.27035 -0.51675 0.18032 0.07684 0.03544 9 3 H 1S -0.01343 -0.01604 0.00250 -0.00266 0.55287 10 4 C 1S 0.28491 -0.01700 0.48755 0.03093 -0.00276 11 1PX -0.01615 0.36974 -0.01266 -0.24236 0.00708 12 1PY -0.48759 0.01450 -0.64804 -0.01683 0.00749 13 1PZ 0.03084 -0.24246 0.01621 0.31147 -0.01581 14 5 C 1S -0.00277 0.00709 -0.00748 -0.01580 -0.03375 15 1PX 0.00240 0.00220 0.02564 0.02080 -0.04140 16 1PY 0.01311 -0.01878 0.01553 0.00116 0.02942 17 1PZ -0.00890 0.01477 0.00070 -0.01489 0.01851 18 6 H 1S 0.00167 -0.02994 0.00604 0.00068 0.55216 19 7 H 1S 0.04892 -0.00314 0.06704 0.00972 0.01343 20 8 H 1S -0.01653 0.03883 -0.01705 -0.03439 0.00453 21 9 H 1S -0.01954 0.00767 -0.01994 -0.01000 0.03982 22 10 H 1S 0.56720 -0.42515 -0.38038 -0.56418 -0.01270 23 11 C 1S -0.00625 -0.03931 -0.00582 0.02947 -0.00427 24 1PX 0.01329 0.21619 0.02341 -0.17256 0.03245 25 1PY -0.00011 -0.02913 -0.00579 0.02448 -0.00089 26 1PZ -0.00548 -0.08629 -0.01117 0.06741 -0.01398 27 12 H 1S 0.00204 0.00864 0.00213 -0.00718 0.00897 28 13 H 1S 0.00161 0.00247 -0.00098 -0.00104 0.00881 29 14 C 1S -0.00181 -0.02102 -0.00431 0.02367 0.01372 30 1PX 0.00221 -0.00769 0.00047 0.01322 -0.13451 31 1PY 0.00068 0.02388 0.00601 -0.02095 -0.01953 32 1PZ 0.00571 -0.00271 -0.00784 0.00324 0.04803 33 15 H 1S 0.00072 -0.02825 -0.00432 0.02080 0.00667 34 16 H 1S 0.00802 -0.03159 -0.00798 0.03351 -0.00044 6 7 8 9 10 6 1PX 0.98516 7 1PY 0.00284 1.08812 8 1PZ 0.02434 0.04795 1.07116 9 3 H 1S 0.07345 -0.80666 -0.10566 0.86534 10 4 C 1S 0.00243 -0.01311 -0.00891 0.04892 1.10056 11 1PX 0.00222 0.01874 0.01477 -0.00302 -0.05281 12 1PY -0.02567 0.01552 -0.00068 -0.06705 0.02895 13 1PZ 0.02078 -0.00112 -0.01488 0.00970 -0.03460 14 5 C 1S -0.04136 -0.02949 0.01849 0.01343 0.29854 15 1PX -0.22929 -0.07244 0.12794 0.01323 -0.33383 16 1PY 0.07200 0.02695 -0.04444 -0.00995 -0.25636 17 1PZ 0.12801 0.04471 -0.11513 -0.00218 -0.27033 18 6 H 1S 0.24651 0.30668 0.70774 -0.00635 -0.01653 19 7 H 1S 0.01321 0.00997 -0.00218 0.00219 -0.01343 20 8 H 1S 0.00084 0.01641 0.00243 0.00060 0.00167 21 9 H 1S -0.05911 0.02664 -0.02003 -0.01274 0.56720 22 10 H 1S 0.01420 -0.00701 0.02011 -0.01991 -0.01954 23 11 C 1S 0.00869 -0.00407 -0.01254 0.00903 -0.00181 24 1PX 0.00863 0.00737 0.01819 0.00546 0.00221 25 1PY 0.02250 0.01020 -0.01454 -0.01366 -0.00068 26 1PZ -0.00302 -0.00282 -0.00980 -0.00214 0.00572 27 12 H 1S 0.03439 0.01421 -0.02080 -0.00197 0.00801 28 13 H 1S 0.03337 0.01343 -0.01840 -0.00232 0.00072 29 14 C 1S 0.10895 0.04834 -0.06668 -0.00498 -0.00624 30 1PX -0.39959 -0.14938 0.22189 0.00256 0.01330 31 1PY -0.08609 -0.01752 0.05007 -0.00106 0.00013 32 1PZ 0.17373 0.05809 -0.09424 -0.00024 -0.00548 33 15 H 1S 0.01391 0.00273 -0.01082 0.00619 0.00161 34 16 H 1S 0.02489 0.00042 -0.01252 0.00680 0.00203 11 12 13 14 15 11 1PX 1.00959 12 1PY -0.02692 0.99304 13 1PZ 0.00527 -0.02304 1.05067 14 5 C 1S 0.36391 0.23914 0.25175 1.12398 15 1PX 0.19681 -0.30634 -0.62762 0.03116 0.98522 16 1PY -0.34382 -0.06705 -0.12826 0.03052 -0.00303 17 1PZ -0.51657 -0.18117 0.07708 0.03544 0.02442 18 6 H 1S 0.03879 0.01712 -0.03439 0.00452 0.00087 19 7 H 1S -0.01603 -0.00253 -0.00266 0.55288 0.07206 20 8 H 1S -0.02991 -0.00610 0.00068 0.55216 0.24729 21 9 H 1S -0.42593 0.37976 -0.56402 -0.01270 0.01420 22 10 H 1S 0.00765 0.01995 -0.01001 0.03982 -0.05910 23 11 C 1S -0.02102 0.00427 0.02368 0.01370 0.10897 24 1PX -0.00768 -0.00049 0.01320 -0.13450 -0.39987 25 1PY -0.02389 0.00597 0.02097 0.01931 0.08544 26 1PZ -0.00272 0.00784 0.00325 0.04802 0.17383 27 12 H 1S -0.03162 0.00791 0.03353 -0.00043 0.02492 28 13 H 1S -0.02822 0.00426 0.02077 0.00667 0.01389 29 14 C 1S -0.03932 0.00575 0.02948 -0.00427 0.00868 30 1PX 0.21611 -0.02299 -0.17253 0.03245 0.00870 31 1PY 0.02948 -0.00577 -0.02476 0.00094 -0.02249 32 1PZ -0.08626 0.01100 0.06740 -0.01399 -0.00305 33 15 H 1S 0.00247 0.00099 -0.00103 0.00882 0.03343 34 16 H 1S 0.00865 -0.00211 -0.00719 0.00896 0.03438 16 17 18 19 20 16 1PY 1.08814 17 1PZ -0.04791 1.07116 18 6 H 1S -0.01640 0.00242 0.85080 19 7 H 1S 0.80681 -0.10549 0.00060 0.86534 20 8 H 1S -0.30644 0.70757 0.04884 -0.00634 0.85079 21 9 H 1S 0.00703 0.02011 0.00759 -0.01991 0.07759 22 10 H 1S -0.02672 -0.01999 0.07758 -0.01274 0.00759 23 11 C 1S -0.04813 -0.06671 -0.00851 -0.00498 0.00532 24 1PX 0.14868 0.22211 0.05385 0.00257 -0.02227 25 1PY -0.01712 -0.04974 -0.00730 0.00106 -0.00137 26 1PZ -0.05781 -0.09434 -0.01925 -0.00026 0.01239 27 12 H 1S -0.00037 -0.01255 0.00584 0.00681 0.00611 28 13 H 1S -0.00271 -0.01079 0.00253 0.00619 0.00105 29 14 C 1S 0.00409 -0.01256 0.00531 0.00903 -0.00851 30 1PX -0.00739 0.01816 -0.02225 0.00541 0.05382 31 1PY 0.01014 0.01457 0.00133 0.01367 0.00738 32 1PZ 0.00282 -0.00979 0.01236 -0.00214 -0.01923 33 15 H 1S -0.01338 -0.01843 0.00104 -0.00233 0.00253 34 16 H 1S -0.01413 -0.02080 0.00610 -0.00197 0.00585 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01510 0.86249 23 11 C 1S 0.00420 0.00346 1.11902 24 1PX -0.02528 -0.00329 0.01108 1.02283 25 1PY 0.00140 0.00006 0.05838 0.00967 1.02277 26 1PZ 0.00860 0.00160 -0.00610 0.03904 -0.00810 27 12 H 1S 0.00015 0.00247 0.55474 0.38345 0.39911 28 13 H 1S 0.00670 0.00308 0.55445 -0.14481 0.39622 29 14 C 1S 0.00346 0.00421 0.30557 -0.07352 -0.49438 30 1PX -0.00329 -0.02531 -0.07438 0.66172 -0.05064 31 1PY -0.00007 -0.00144 0.49427 0.05289 -0.64642 32 1PZ 0.00160 0.00860 0.03014 -0.22475 0.02010 33 15 H 1S 0.00308 0.00670 -0.00745 0.01683 0.01204 34 16 H 1S 0.00247 0.00014 -0.00971 0.01900 0.01502 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59507 0.86255 28 13 H 1S -0.69519 -0.01060 0.85614 29 14 C 1S 0.03041 -0.00971 -0.00744 1.11901 30 1PX -0.22473 0.01902 0.01684 0.01117 1.02287 31 1PY -0.02008 -0.01500 -0.01201 -0.05837 -0.00964 32 1PZ 0.19353 -0.01895 0.00266 -0.00606 0.03899 33 15 H 1S 0.00264 0.07691 -0.02616 0.55445 -0.14396 34 16 H 1S -0.01897 -0.02605 0.07692 0.55474 0.38415 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00821 1.11573 33 15 H 1S -0.39682 -0.69502 0.85614 34 16 H 1S -0.39809 0.59531 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.00000 1.00953 3 1PY 0.00000 0.00000 0.99313 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98516 7 1PY 0.00000 1.08812 8 1PZ 0.00000 0.00000 1.07116 9 3 H 1S 0.00000 0.00000 0.00000 0.86534 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.00959 12 1PY 0.00000 0.99304 13 1PZ 0.00000 0.00000 1.05067 14 5 C 1S 0.00000 0.00000 0.00000 1.12398 15 1PX 0.00000 0.00000 0.00000 0.00000 0.98522 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.08814 17 1PZ 0.00000 1.07116 18 6 H 1S 0.00000 0.00000 0.85080 19 7 H 1S 0.00000 0.00000 0.00000 0.86534 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.86249 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00953 3 1PY 0.99313 4 1PZ 1.05071 5 2 C 1S 1.12398 6 1PX 0.98516 7 1PY 1.08812 8 1PZ 1.07116 9 3 H 1S 0.86534 10 4 C 1S 1.10056 11 1PX 1.00959 12 1PY 0.99304 13 1PZ 1.05067 14 5 C 1S 1.12398 15 1PX 0.98522 16 1PY 1.08814 17 1PZ 1.07116 18 6 H 1S 0.85080 19 7 H 1S 0.86534 20 8 H 1S 0.85079 21 9 H 1S 0.86250 22 10 H 1S 0.86249 23 11 C 1S 1.11902 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153932 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268424 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153867 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268485 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850797 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865335 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862494 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280319 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856139 0.000000 0.000000 0.000000 14 C 0.000000 4.280353 0.000000 0.000000 15 H 0.000000 0.000000 0.856135 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.153932 2 C -0.268424 3 H 0.134660 4 C -0.153867 5 C -0.268485 6 H 0.149203 7 H 0.134665 8 H 0.149214 9 H 0.137502 10 H 0.137506 11 C -0.280319 12 H 0.137454 13 H 0.143861 14 C -0.280353 15 H 0.143865 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016426 2 C 0.015439 4 C -0.016365 5 C 0.015394 11 C 0.000996 14 C 0.000962 APT charges: 1 1 C -0.194455 2 C -0.219697 3 H 0.154936 4 C -0.194273 5 C -0.219833 6 H 0.122224 7 H 0.154944 8 H 0.122229 9 H 0.154276 10 H 0.154278 11 C -0.303727 12 H 0.150706 13 H 0.135700 14 C -0.303813 15 H 0.135727 16 H 0.150704 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040177 2 C 0.057463 4 C -0.039997 5 C 0.057339 11 C -0.017321 14 C -0.017382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470645742D+02 E-N=-2.461440600420D+02 KE=-2.102705574611D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971430 3 O -0.926214 -0.941258 4 O -0.805967 -0.818326 5 O -0.751847 -0.777569 6 O -0.656493 -0.680201 7 O -0.619265 -0.613091 8 O -0.588265 -0.586495 9 O -0.530480 -0.499584 10 O -0.512342 -0.489802 11 O -0.501747 -0.505150 12 O -0.462275 -0.453808 13 O -0.461054 -0.480597 14 O -0.440232 -0.447719 15 O -0.429252 -0.457702 16 O -0.327549 -0.360856 17 O -0.325334 -0.354729 18 V 0.017315 -0.260071 19 V 0.030665 -0.254561 20 V 0.098258 -0.218326 21 V 0.184946 -0.168039 22 V 0.193654 -0.188132 23 V 0.209693 -0.151707 24 V 0.210100 -0.237060 25 V 0.216290 -0.211604 26 V 0.218224 -0.178900 27 V 0.224917 -0.243697 28 V 0.229010 -0.244547 29 V 0.234951 -0.245865 30 V 0.238251 -0.189012 31 V 0.239726 -0.207085 32 V 0.244456 -0.201743 33 V 0.244614 -0.228606 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705574611D+01 Exact polarizability: 62.760 -0.006 67.157 6.717 0.006 33.557 Approx polarizability: 52.478 -0.008 60.151 7.645 0.006 24.970 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 --- -948.5729 -3.1807 -1.2923 -0.1467 -0.0061 2.2557 Low frequencies --- 4.9562 145.1010 200.5326 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5144039 4.9017193 3.6315308 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 -- -948.5729 145.1009 200.5326 Red. masses -- 6.8312 2.0456 4.7249 Frc consts -- 3.6215 0.0254 0.1119 IR Inten -- 15.7386 0.5781 2.1964 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 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 0.24 0.15 -0.10 3 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 4 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 -0.12 0.08 0.06 5 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 6 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 0.03 0.10 -0.01 7 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 8 1 -0.25 0.07 0.17 0.10 -0.12 0.02 -0.03 0.10 0.01 9 1 -0.10 0.05 0.13 0.00 0.08 0.10 -0.22 0.04 0.12 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 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 -0.09 -0.09 -0.12 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 -0.17 -0.30 -0.09 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 -0.01 -0.21 0.09 15 1 0.19 0.05 -0.08 0.20 -0.21 0.30 0.17 -0.30 0.09 16 1 0.19 0.05 -0.08 0.02 0.28 0.37 0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3378 355.0743 406.8781 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6346 1.2542 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 6 -0.03 0.07 0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 3 1 -0.03 0.06 0.35 0.09 0.21 0.26 0.06 0.00 0.09 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 5 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 6 1 -0.13 0.22 0.14 0.02 0.47 -0.07 -0.29 0.02 0.13 7 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 8 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 0.28 0.02 -0.13 9 1 0.33 0.04 -0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 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 1 -0.03 0.01 -0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 13 1 -0.20 0.00 -0.06 0.09 0.01 0.01 0.18 0.06 -0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 16 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.5088 592.4225 662.0142 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5599 3.2316 5.9900 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 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 3 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 4 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 5 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 6 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 7 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 8 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 9 1 -0.25 0.07 0.22 -0.22 0.04 -0.08 0.03 0.00 -0.01 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 1 -0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.08 -0.08 14 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9471 796.7940 863.1657 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7819 0.0022 9.0549 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 6 -0.01 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 3 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 4 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 5 6 0.00 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 6 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 7 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 8 1 -0.29 0.16 0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 9 1 0.28 -0.02 -0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 10 1 0.28 0.03 -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 1 0.04 0.01 -0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 13 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 14 6 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 15 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 16 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 898.0092 924.2159 927.0595 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8771 26.7944 0.8784 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 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 3 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 4 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 5 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 6 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 7 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 8 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 9 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 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 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.24 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.6885 973.5432 1035.6148 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4545 2.0751 0.7628 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 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 3 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 4 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 5 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 6 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 7 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 8 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 9 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 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 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8387 1092.3026 1092.6807 Red. masses -- 1.4826 1.2134 1.3314 Frc consts -- 0.9591 0.8530 0.9366 IR Inten -- 10.1520 111.4619 2.0469 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 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.04 3 1 -0.39 0.05 -0.28 0.25 0.04 -0.15 0.33 0.03 -0.10 4 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.02 0.00 5 6 0.01 0.10 -0.04 -0.06 0.02 0.05 0.06 -0.03 -0.04 6 1 0.15 -0.31 0.10 0.32 0.05 -0.11 0.33 0.14 -0.15 7 1 0.39 0.05 0.28 0.26 -0.04 -0.15 -0.32 0.03 0.09 8 1 -0.15 -0.31 -0.10 0.34 -0.05 -0.11 -0.32 0.13 0.15 9 1 0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 0.08 0.04 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 -0.05 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.13 0.02 0.08 0.31 -0.08 -0.16 -0.26 0.09 0.13 13 1 -0.20 0.04 0.05 0.37 -0.08 -0.11 -0.34 0.01 0.07 14 6 -0.03 0.00 0.01 -0.04 -0.01 0.02 -0.09 -0.01 0.02 15 1 0.20 0.04 -0.05 0.36 0.08 -0.11 0.35 0.01 -0.07 16 1 0.13 0.02 -0.08 0.30 0.07 -0.16 0.27 0.09 -0.14 22 23 24 A A A Frequencies -- 1132.4264 1176.4514 1247.8484 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3242 3.2345 0.8775 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 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 3 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 5 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 6 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 7 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 8 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 9 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 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 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0774 1306.1314 1324.1644 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1911 0.3230 23.8752 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 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 4 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 7 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 8 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 9 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 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 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 13 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2324 1388.7048 1443.9641 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6774 15.5367 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 -0.05 0.21 -0.04 2 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 3 1 -0.26 -0.01 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 4 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 5 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 6 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 7 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 8 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 9 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 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 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.06 -0.12 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.05 -0.12 16 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.8672 1609.6749 2704.6838 Red. masses -- 8.9515 7.0476 1.0872 Frc consts -- 13.6009 10.7589 4.6859 IR Inten -- 1.6019 0.1673 0.7439 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 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 3 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 4 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 5 6 -0.12 -0.15 -0.13 -0.20 -0.19 -0.20 0.00 -0.01 0.01 6 1 -0.11 -0.14 -0.02 0.09 0.16 0.09 0.05 0.05 0.14 7 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 0.01 0.08 0.00 8 1 -0.11 0.13 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 9 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 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 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 0.00 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.01 -0.06 -0.26 -0.39 16 1 0.11 0.01 0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7066 2711.7482 2735.8091 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4381 10.0212 86.9655 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 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 3 1 -0.05 0.36 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 4 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 6 1 0.18 0.16 0.53 0.16 0.16 0.49 -0.01 -0.01 -0.03 7 1 -0.05 -0.36 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 8 1 0.18 -0.16 0.53 -0.17 0.16 -0.49 -0.01 0.01 -0.03 9 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 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 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 -0.02 0.07 -0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.03 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0799 2758.4297 2762.5912 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8968 90.7342 28.1232 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 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 3 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 4 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 6 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 7 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 8 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 9 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 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 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 13 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7507 2771.6700 2774.1308 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1100 24.7796 140.9667 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 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 3 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 4 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 6 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 7 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 8 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 9 1 0.34 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 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 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.17 0.04 -0.12 0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.16 0.04 0.12 0.20 0.07 0.22 0.37 16 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24395 466.80752 734.94470 X 0.99964 -0.00036 0.02686 Y 0.00036 1.00000 0.00002 Z -0.02686 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39919 3.86614 2.45561 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09370 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.52 391.83 510.87 585.41 (Kelvin) 672.64 852.36 952.49 1025.77 1146.41 1241.90 1292.03 1329.74 1333.83 1373.58 1400.71 1490.02 1507.60 1571.58 1572.12 1629.31 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.03 2077.54 2310.48 2315.96 3891.43 3897.22 3901.60 3936.21 3959.62 3968.76 3974.75 3976.42 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= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 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 0.128993D-45 -45.889434 -105.664328 Total V=0 0.356938D+14 13.552593 31.205998 Vib (Bot) 0.328628D-58 -58.483296 -134.662764 Vib (Bot) 1 0.139938D+01 0.145936 0.336029 Vib (Bot) 2 0.994126D+00 -0.002558 -0.005891 Vib (Bot) 3 0.708790D+00 -0.149482 -0.344195 Vib (Bot) 4 0.517889D+00 -0.285763 -0.657995 Vib (Bot) 5 0.435842D+00 -0.360671 -0.830476 Vib (Bot) 6 0.361550D+00 -0.441832 -1.017355 Vib (Bot) 7 0.254012D+00 -0.595146 -1.370375 Vib (V=0) 0.909351D+01 0.958732 2.207561 Vib (V=0) 1 0.198602D+01 0.297984 0.686134 Vib (V=0) 2 0.161278D+01 0.207576 0.477961 Vib (V=0) 3 0.136740D+01 0.135896 0.312912 Vib (V=0) 4 0.121987D+01 0.086313 0.198742 Vib (V=0) 5 0.116329D+01 0.065689 0.151255 Vib (V=0) 6 0.111702D+01 0.048062 0.110668 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134296D+06 5.128064 11.807803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018947 -0.000034936 0.000014287 2 6 -0.000025447 0.000010564 -0.000011064 3 1 -0.000000499 0.000000772 -0.000000294 4 6 0.000019359 0.000028133 0.000011236 5 6 -0.000021102 -0.000009669 -0.000005492 6 1 -0.000004205 -0.000000623 0.000002626 7 1 0.000000965 -0.000001942 -0.000005160 8 1 -0.000015166 0.000002769 0.000011949 9 1 -0.000000590 0.000001196 0.000000947 10 1 -0.000003290 -0.000001733 0.000003239 11 6 0.000004327 -0.000029189 -0.000005520 12 1 0.000011031 -0.000002322 -0.000005652 13 1 0.000006215 0.000002012 0.000000335 14 6 0.000000882 0.000036244 -0.000008078 15 1 0.000007323 -0.000000020 -0.000000885 16 1 0.000001249 -0.000001256 -0.000002474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036244 RMS 0.000012531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030392 RMS 0.000005629 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09127 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39937 0.54360 Eigenvalues --- 0.55800 0.63930 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D5 D18 1 -0.56913 -0.51739 0.21228 0.19266 -0.17148 A17 R2 R17 D21 R1 1 -0.16756 -0.15589 0.15366 -0.15360 0.13786 Angle between quadratic step and forces= 74.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021952 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 -0.00003 0.00000 -0.00004 -0.00004 2.60738 R2 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 3.99617 0.00001 0.00000 0.00009 0.00009 3.99626 R7 2.60739 -0.00002 0.00000 -0.00001 -0.00001 2.60738 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R11 3.99639 0.00001 0.00000 -0.00013 -0.00013 3.99626 R12 4.40817 0.00000 0.00000 0.00021 0.00021 4.40839 R13 4.40776 0.00001 0.00000 0.00062 0.00062 4.40839 R14 4.29897 0.00001 0.00000 0.00090 0.00090 4.29987 R15 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A2 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A3 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A4 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A5 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A6 1.74410 0.00000 0.00000 -0.00009 -0.00009 1.74401 A7 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A8 1.78130 0.00000 0.00000 0.00004 0.00004 1.78134 A9 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A10 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A13 2.12525 0.00000 0.00000 -0.00005 -0.00005 2.12521 A14 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A15 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A16 1.78152 0.00000 0.00000 -0.00018 -0.00018 1.78134 A17 1.42016 0.00000 0.00000 -0.00022 -0.00022 1.41994 A18 1.56374 0.00000 0.00000 0.00027 0.00027 1.56401 A19 1.57208 0.00000 0.00000 0.00001 0.00001 1.57209 A20 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A21 2.04306 0.00000 0.00000 -0.00009 -0.00009 2.04297 A22 1.72097 0.00000 0.00000 0.00016 0.00016 1.72113 A23 1.99332 0.00000 0.00000 -0.00008 -0.00008 1.99325 A24 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A25 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A26 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A27 1.57192 0.00000 0.00000 0.00016 0.00016 1.57209 A28 1.56410 0.00000 0.00000 -0.00010 -0.00010 1.56401 A29 1.72126 0.00000 0.00000 -0.00013 -0.00013 1.72113 A30 2.04279 0.00000 0.00000 0.00017 0.00017 2.04296 A31 1.28230 0.00000 0.00000 0.00005 0.00005 1.28235 A32 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A33 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A34 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 D1 -2.97169 0.00000 0.00000 0.00010 0.00010 -2.97159 D2 0.58414 0.00000 0.00000 0.00011 0.00011 0.58425 D3 -1.04077 0.00000 0.00000 0.00008 0.00008 -1.04069 D4 -0.01232 0.00000 0.00000 0.00013 0.00013 -0.01219 D5 -2.73967 0.00000 0.00000 0.00014 0.00014 -2.73953 D6 1.91860 0.00000 0.00000 0.00011 0.00011 1.91871 D7 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D8 2.96282 0.00000 0.00000 -0.00021 -0.00021 2.96261 D9 -2.96236 0.00000 0.00000 -0.00025 -0.00025 -2.96261 D10 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D11 0.90846 0.00000 0.00000 0.00036 0.00036 0.90882 D12 -1.23577 0.00000 0.00000 0.00028 0.00028 -1.23549 D13 3.05410 0.00000 0.00000 0.00034 0.00034 3.05445 D14 3.08751 0.00000 0.00000 0.00034 0.00034 3.08785 D15 0.94328 0.00000 0.00000 0.00026 0.00026 0.94354 D16 -1.05003 0.00000 0.00000 0.00032 0.00032 -1.04971 D17 2.97169 0.00000 0.00000 -0.00009 -0.00009 2.97159 D18 -0.58392 0.00000 0.00000 -0.00033 -0.00033 -0.58425 D19 1.04055 0.00000 0.00000 0.00014 0.00014 1.04069 D20 0.01229 0.00000 0.00000 -0.00010 -0.00010 0.01219 D21 2.73987 0.00000 0.00000 -0.00033 -0.00033 2.73953 D22 -1.91885 0.00000 0.00000 0.00013 0.00013 -1.91871 D23 2.14204 0.00000 0.00000 0.00010 0.00010 2.14214 D24 -1.38480 0.00000 0.00000 -0.00013 -0.00013 -1.38493 D25 -3.05470 0.00000 0.00000 0.00026 0.00026 -3.05445 D26 1.23516 0.00000 0.00000 0.00033 0.00033 1.23549 D27 -0.90913 0.00000 0.00000 0.00031 0.00031 -0.90882 D28 1.04934 0.00000 0.00000 0.00037 0.00037 1.04971 D29 -0.94398 0.00000 0.00000 0.00045 0.00045 -0.94354 D30 -3.08828 0.00000 0.00000 0.00042 0.00042 -3.08785 D31 2.15265 0.00000 0.00000 0.00039 0.00039 2.15304 D32 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D33 -0.45646 0.00000 0.00000 -0.00032 -0.00032 -0.45678 D34 1.78866 0.00000 0.00000 -0.00020 -0.00020 1.78847 D35 -1.78012 0.00000 0.00000 -0.00031 -0.00031 -1.78043 D36 0.45718 0.00000 0.00000 -0.00040 -0.00040 0.45678 D37 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D38 2.24543 0.00000 0.00000 -0.00018 -0.00018 2.24525 D39 -1.32336 0.00000 0.00000 -0.00029 -0.00029 -1.32365 D40 1.78053 0.00000 0.00000 -0.00010 -0.00010 1.78043 D41 1.32366 0.00000 0.00000 -0.00001 -0.00001 1.32365 D42 -2.71440 0.00000 0.00000 0.00011 0.00011 -2.71429 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.78804 0.00000 0.00000 -0.00043 -0.00043 -1.78847 D45 -2.24491 0.00000 0.00000 -0.00034 -0.00034 -2.24525 D46 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D47 2.71461 0.00000 0.00000 -0.00032 -0.00032 2.71429 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.728364D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,14) 2.1147 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0819 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0856 -DE/DX = 0.0 ! ! R11 R(5,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(6,14) 2.3327 -DE/DX = 0.0 ! ! R13 R(8,11) 2.3325 -DE/DX = 0.0 ! ! R14 R(8,12) 2.2749 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7143 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.1402 -DE/DX = 0.0 ! ! A3 A(4,1,10) 118.341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9585 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.7649 -DE/DX = 0.0 ! ! A6 A(1,2,14) 99.9297 -DE/DX = 0.0 ! ! A7 A(3,2,6) 113.3671 -DE/DX = 0.0 ! ! A8 A(3,2,14) 102.0612 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.7123 -DE/DX = 0.0 ! ! A10 A(1,4,9) 118.3423 -DE/DX = 0.0 ! ! A11 A(5,4,9) 120.1412 -DE/DX = 0.0 ! ! A12 A(4,5,7) 120.9613 -DE/DX = 0.0 ! ! A13 A(4,5,8) 121.7681 -DE/DX = 0.0 ! ! A14 A(4,5,11) 99.9237 -DE/DX = 0.0 ! ! A15 A(7,5,8) 113.3656 -DE/DX = 0.0 ! ! A16 A(7,5,11) 102.0737 -DE/DX = 0.0 ! ! A17 A(5,8,12) 81.3694 -DE/DX = 0.0 ! ! A18 A(5,11,12) 89.5957 -DE/DX = 0.0 ! ! A19 A(5,11,13) 90.0734 -DE/DX = 0.0 ! ! A20 A(5,11,14) 109.8876 -DE/DX = 0.0 ! ! A21 A(8,11,13) 117.0585 -DE/DX = 0.0 ! ! A22 A(8,11,14) 98.604 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2091 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9045 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.649 -DE/DX = 0.0 ! ! A26 A(2,14,11) 109.887 -DE/DX = 0.0 ! ! A27 A(2,14,15) 90.0644 -DE/DX = 0.0 ! ! A28 A(2,14,16) 89.6165 -DE/DX = 0.0 ! ! A29 A(6,14,11) 98.6207 -DE/DX = 0.0 ! ! A30 A(6,14,15) 117.0435 -DE/DX = 0.0 ! ! A31 A(6,14,16) 73.4705 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6494 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9006 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2081 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -170.2654 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 33.4689 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -59.6317 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -0.706 -DE/DX = 0.0 ! ! D5 D(10,1,2,6) -156.9718 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 109.9277 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) 0.0125 -DE/DX = 0.0 ! ! D8 D(2,1,4,9) 169.7573 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -169.7308 -DE/DX = 0.0 ! ! D10 D(10,1,4,9) 0.014 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) 52.0508 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) -70.8045 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) 174.9873 -DE/DX = 0.0 ! ! D14 D(3,2,14,11) 176.9012 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 54.0459 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) -60.1623 -DE/DX = 0.0 ! ! D17 D(1,4,5,7) 170.2652 -DE/DX = 0.0 ! ! D18 D(1,4,5,8) -33.4563 -DE/DX = 0.0 ! ! D19 D(1,4,5,11) 59.6191 -DE/DX = 0.0 ! ! D20 D(9,4,5,7) 0.7042 -DE/DX = 0.0 ! ! D21 D(9,4,5,8) 156.9827 -DE/DX = 0.0 ! ! D22 D(9,4,5,11) -109.9418 -DE/DX = 0.0 ! ! D23 D(4,5,8,12) 122.7299 -DE/DX = 0.0 ! ! D24 D(7,5,8,12) -79.3431 -DE/DX = 0.0 ! ! D25 D(4,5,11,12) -175.0215 -DE/DX = 0.0 ! ! D26 D(4,5,11,13) 70.7693 -DE/DX = 0.0 ! ! D27 D(4,5,11,14) -52.0895 -DE/DX = 0.0 ! ! D28 D(7,5,11,12) 60.1228 -DE/DX = 0.0 ! ! D29 D(7,5,11,13) -54.0863 -DE/DX = 0.0 ! ! D30 D(7,5,11,14) -176.9452 -DE/DX = 0.0 ! ! D31 D(5,8,11,12) 123.3377 -DE/DX = 0.0 ! ! D32 D(5,11,14,2) 0.0238 -DE/DX = 0.0 ! ! D33 D(5,11,14,6) -26.1531 -DE/DX = 0.0 ! ! D34 D(5,11,14,15) 102.4829 -DE/DX = 0.0 ! ! D35 D(5,11,14,16) -101.9934 -DE/DX = 0.0 ! ! D36 D(8,11,14,2) 26.1943 -DE/DX = 0.0 ! ! D37 D(8,11,14,6) 0.0175 -DE/DX = 0.0 ! ! D38 D(8,11,14,15) 128.6535 -DE/DX = 0.0 ! ! D39 D(8,11,14,16) -75.8229 -DE/DX = 0.0 ! ! D40 D(12,11,14,2) 102.017 -DE/DX = 0.0 ! ! D41 D(12,11,14,6) 75.8401 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5239 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D44 D(13,11,14,2) -102.4469 -DE/DX = 0.0 ! ! D45 D(13,11,14,6) -128.6238 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0122 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H10|NW1315|16-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.9666989074,-0.620443496,-0.0052517581|C,-0.0 944894318,-1.3255195693,0.7984461351|H,0.019935614,-2.3959622135,0.690 6788442|C,-0.9663251377,0.7906511629,-0.0050614949|C,-0.0935593825,1.4 949986823,0.7986433676|H,0.2112414002,-0.9556996639,1.7721995525|H,0.0 21473814,2.5654049944,0.6912024429|H,0.2123667976,1.1246796354,1.77213 82407|H,-1.544706975,1.3082141299,-0.7699022734|H,-1.5451745756,-1.137 4735714,-0.770382244|C,1.7499594023,0.7749695697,0.0534153241|H,2.2697 061159,1.3311345865,0.8234683979|H,1.5956006272,1.3270668502,-0.865801 5836|C,1.7496093545,-0.606802019,0.0537117288|H,1.5951666063,-1.159223 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0.00000263,-0.00000096,0.00000194,0.00000516,0.00001517,-0.00000277,-0 .00001195,0.00000059,-0.00000120,-0.00000095,0.00000329,0.00000173,-0. 00000324,-0.00000433,0.00002919,0.00000552,-0.00001103,0.00000232,0.00 000565,-0.00000622,-0.00000201,-0.00000033,-0.00000088,-0.00003624,0.0 0000808,-0.00000732,0.00000002,0.00000088,-0.00000125,0.00000126,0.000 00247|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 11:02:58 2018.