Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1684. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_nonminimum_pf6_opt imisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-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=1,11=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 -0.11627 -1.44953 0.51869 H 0.19859 -2.48182 0.4311 H 0.15557 -0.99732 1.4681 C -1.09221 -0.93277 -0.28436 H -1.55757 -1.54322 -1.05777 C -1.37349 0.46985 -0.2927 C -0.68557 1.33194 0.5074 H -2.03481 0.84372 -1.07466 H -0.77526 2.40414 0.39876 H -0.24143 1.03144 1.45024 C 1.57541 -0.41452 -0.25129 C 1.33734 0.92912 -0.25784 H 1.49018 -1.00564 -1.15602 H 2.16515 -0.88149 0.5288 H 1.6981 1.57794 0.52898 H 1.03028 1.4477 -1.15694 Add virtual bond connecting atoms C11 and C1 Dist= 4.02D+00. Add virtual bond connecting atoms C12 and C7 Dist= 4.16D+00. Add virtual bond connecting atoms H14 and H3 Dist= 4.20D+00. Add virtual bond connecting atoms H15 and H10 Dist= 4.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0862 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3654 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1274 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.2213 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4306 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3626 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0814 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0847 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.2 calculate D2E/DX2 analytically ! ! R13 R(10,15) 2.2156 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3646 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2565 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4048 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 101.731 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 122.3701 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 85.1123 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.8673 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 83.0217 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.7077 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.9997 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.4623 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.1744 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 117.3665 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.6934 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 121.7655 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 122.8108 calculate D2E/DX2 analytically ! ! A16 A(6,7,12) 98.2874 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 113.3258 calculate D2E/DX2 analytically ! ! A18 A(9,7,12) 102.877 calculate D2E/DX2 analytically ! ! A19 A(10,7,12) 82.8257 calculate D2E/DX2 analytically ! ! A20 A(7,10,15) 85.9106 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 110.0021 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 88.5251 calculate D2E/DX2 analytically ! ! A23 A(1,11,14) 87.8543 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 121.2774 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 121.5125 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 114.1156 calculate D2E/DX2 analytically ! ! A27 A(7,12,11) 109.8182 calculate D2E/DX2 analytically ! ! A28 A(7,12,15) 86.7801 calculate D2E/DX2 analytically ! ! A29 A(7,12,16) 86.5808 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 121.9311 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 121.6831 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 114.2954 calculate D2E/DX2 analytically ! ! A33 A(3,14,11) 80.4759 calculate D2E/DX2 analytically ! ! A34 A(10,15,12) 82.1005 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) 77.3575 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,14) -121.9183 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,14) -23.3244 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -1.9372 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -171.239 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -161.1224 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 29.5758 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) 108.4269 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) -60.8749 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 178.0638 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) 55.1538 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) -59.0489 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -69.1691 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) 167.9209 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 53.7182 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) 52.8725 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) -70.0375 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) 175.7598 calculate D2E/DX2 analytically ! ! D19 D(1,3,14,11) 51.745 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -0.5675 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 169.475 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -170.2049 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) -0.1625 calculate D2E/DX2 analytically ! ! D24 D(4,6,7,9) 170.0477 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,10) -27.5258 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,12) 59.2494 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,9) 0.335 calculate D2E/DX2 analytically ! ! D28 D(8,6,7,10) 162.7615 calculate D2E/DX2 analytically ! ! D29 D(8,6,7,12) -110.4633 calculate D2E/DX2 analytically ! ! D30 D(6,7,10,15) 117.9168 calculate D2E/DX2 analytically ! ! D31 D(9,7,10,15) -78.3167 calculate D2E/DX2 analytically ! ! D32 D(12,7,10,15) 22.6555 calculate D2E/DX2 analytically ! ! D33 D(6,7,12,11) -51.3877 calculate D2E/DX2 analytically ! ! D34 D(6,7,12,15) -174.263 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,16) 71.1429 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,11) -176.7696 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,15) 60.3551 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,16) -54.2389 calculate D2E/DX2 analytically ! ! D39 D(10,7,12,11) 70.8594 calculate D2E/DX2 analytically ! ! D40 D(10,7,12,15) -52.0159 calculate D2E/DX2 analytically ! ! D41 D(10,7,12,16) -166.61 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,12) -51.6917 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,7) -0.7398 calculate D2E/DX2 analytically ! ! D44 D(1,11,12,15) 98.1329 calculate D2E/DX2 analytically ! ! D45 D(1,11,12,16) -99.2468 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,7) 100.1592 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,15) -160.968 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,16) 1.6522 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,7) -100.9022 calculate D2E/DX2 analytically ! ! D50 D(14,11,12,15) -2.0295 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,16) 160.5907 calculate D2E/DX2 analytically ! ! D52 D(1,11,14,3) -23.468 calculate D2E/DX2 analytically ! ! D53 D(12,11,14,3) 88.775 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,3) -110.8893 calculate D2E/DX2 analytically ! ! D55 D(7,12,15,10) 22.737 calculate D2E/DX2 analytically ! ! D56 D(11,12,15,10) -88.6741 calculate D2E/DX2 analytically ! ! D57 D(16,12,15,10) 107.5196 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 -0.116268 -1.449534 0.518687 2 1 0 0.198592 -2.481816 0.431101 3 1 0 0.155569 -0.997318 1.468104 4 6 0 -1.092213 -0.932767 -0.284360 5 1 0 -1.557572 -1.543215 -1.057765 6 6 0 -1.373492 0.469848 -0.292699 7 6 0 -0.685572 1.331940 0.507396 8 1 0 -2.034805 0.843719 -1.074659 9 1 0 -0.775263 2.404140 0.398761 10 1 0 -0.241425 1.031445 1.450238 11 6 0 1.575406 -0.414521 -0.251288 12 6 0 1.337338 0.929124 -0.257837 13 1 0 1.490184 -1.005636 -1.156019 14 1 0 2.165147 -0.881488 0.528804 15 1 0 1.698096 1.577935 0.528984 16 1 0 1.030277 1.447699 -1.156943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082781 0.000000 3 H 1.086180 1.811342 0.000000 4 C 1.365431 2.139536 2.152268 0.000000 5 H 2.138068 2.486324 3.100463 1.089661 0.000000 6 C 2.433719 3.421645 2.755183 1.430565 2.161396 7 C 2.839160 3.915648 2.656298 2.433338 3.387717 8 H 3.388000 4.279551 3.827897 2.160776 2.434233 9 H 3.911452 4.982169 3.685086 3.420827 4.279613 10 H 2.653056 3.684462 2.067318 2.755141 3.827688 11 C 2.127410 2.575846 2.304756 2.717695 3.426355 12 C 2.893782 3.661405 2.843700 3.061055 3.890096 13 H 2.362705 2.523146 2.944026 2.726513 3.096363 14 H 2.351092 2.537308 2.221284 3.357716 4.100454 15 H 3.529531 4.328934 3.145356 3.840700 4.781080 16 H 3.537833 4.319105 3.692437 3.306506 3.956307 6 7 8 9 10 6 C 0.000000 7 C 1.362567 0.000000 8 H 1.090218 2.135811 0.000000 9 H 2.139505 1.081415 2.488439 0.000000 10 H 2.152858 1.084673 3.102669 1.809663 0.000000 11 C 3.078932 2.955968 3.910848 3.727339 2.878695 12 C 2.749682 2.200002 3.470712 2.658924 2.328193 13 H 3.335118 3.600712 3.981492 4.379060 3.733731 14 H 3.875944 3.609199 4.815291 4.411153 3.209352 15 H 3.367146 2.396425 4.128595 2.610953 2.215649 16 H 2.735181 2.393233 3.125106 2.568067 2.930510 11 12 13 14 15 11 C 0.000000 12 C 1.364588 0.000000 13 H 1.084075 2.138548 0.000000 14 H 1.083696 2.140651 1.819235 0.000000 15 H 2.143305 1.081753 3.091489 2.503377 0.000000 16 H 2.141317 1.082404 2.496070 3.091082 1.818047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116268 1.449534 0.518687 2 1 0 -0.198591 2.481816 0.431101 3 1 0 -0.155569 0.997318 1.468104 4 6 0 1.092213 0.932767 -0.284360 5 1 0 1.557572 1.543215 -1.057765 6 6 0 1.373492 -0.469848 -0.292699 7 6 0 0.685572 -1.331940 0.507396 8 1 0 2.034805 -0.843719 -1.074659 9 1 0 0.775262 -2.404140 0.398761 10 1 0 0.241425 -1.031445 1.450238 11 6 0 -1.575406 0.414522 -0.251288 12 6 0 -1.337338 -0.929124 -0.257837 13 1 0 -1.490184 1.005637 -1.156019 14 1 0 -2.165147 0.881489 0.528804 15 1 0 -1.698097 -1.577934 0.528984 16 1 0 -1.030278 -1.447699 -1.156943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3738280 3.8173576 2.4300894 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.219715154970 2.739222427684 0.980176378688 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.375283500036 4.689952856732 0.814662825613 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.293982553509 1.884658170444 2.774314494594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.063983667819 1.762673836094 -0.537362523147 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.943385035957 2.916253142209 -1.998886162952 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.595523244730 -0.887884524165 -0.553120949369 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 1.295542413140 -2.517001962188 0.958839480922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 3.845223516255 -1.594398653243 -2.030811196241 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 1.465033304609 -4.543166366631 0.753549082476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.456226370370 -1.949148486220 2.740552647504 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 -2.977085927710 0.783332157993 -0.474865500481 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -2.527203277297 -1.755789030644 -0.487241316925 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.816039392198 1.900377578501 -2.184559314412 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -4.091534673989 1.665772195418 0.999294737974 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.208937421355 -2.981863952599 0.999634888678 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 -1.946942340019 -2.735753913254 -2.186305421359 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 143.8944318563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111285197336 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0053 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=1.65D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.90D-03 Max=3.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.18D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.01D-04 Max=9.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.61D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.79D-06 Max=2.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.02D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.12D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 13 RMS=2.02D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=1.79D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05936 -0.95596 -0.93104 -0.80535 -0.75234 Alpha occ. eigenvalues -- -0.65869 -0.62039 -0.58886 -0.53433 -0.51436 Alpha occ. eigenvalues -- -0.50511 -0.46115 -0.45807 -0.43964 -0.42885 Alpha occ. eigenvalues -- -0.33473 -0.32685 Alpha virt. eigenvalues -- 0.01611 0.03546 0.09516 0.17982 0.19491 Alpha virt. eigenvalues -- 0.20994 0.21363 0.21663 0.21945 0.22294 Alpha virt. eigenvalues -- 0.22867 0.23622 0.23680 0.23924 0.24563 Alpha virt. eigenvalues -- 0.24585 0.24917 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05936 -0.95596 -0.93104 -0.80535 -0.75234 1 1 C 1S 0.35753 -0.06007 0.47466 0.35931 -0.04348 2 1PX 0.05786 -0.11808 0.06490 -0.08422 -0.16408 3 1PY -0.08892 0.01888 0.01843 0.07080 -0.00454 4 1PZ -0.06080 0.03321 -0.06444 0.12501 0.05100 5 2 H 1S 0.12454 -0.00171 0.22414 0.21391 0.00928 6 3 H 1S 0.16572 0.00570 0.17129 0.23425 0.03415 7 4 C 1S 0.41885 -0.27536 0.31438 -0.28132 -0.17347 8 1PX -0.07747 -0.03474 -0.11999 -0.18456 0.01119 9 1PY -0.07687 0.07348 0.18091 0.16605 -0.11895 10 1PZ 0.06187 -0.00911 0.06922 0.18112 -0.01655 11 5 H 1S 0.13857 -0.11054 0.14393 -0.19297 -0.10871 12 6 C 1S 0.41483 -0.32415 -0.27516 -0.27085 0.18534 13 1PX -0.09850 0.00482 0.04205 -0.10490 0.04528 14 1PY 0.04394 -0.04453 0.22252 -0.23358 -0.10553 15 1PZ 0.06181 -0.02131 -0.06649 0.18063 -0.00156 16 7 C 1S 0.34511 -0.14426 -0.46253 0.36706 0.02525 17 1PX 0.02050 -0.10333 -0.04894 -0.04652 0.15072 18 1PY 0.10612 -0.06384 -0.00320 -0.09717 0.05358 19 1PZ -0.05898 0.04587 0.06080 0.11972 -0.06457 20 8 H 1S 0.13694 -0.13234 -0.12685 -0.18738 0.12262 21 9 H 1S 0.11839 -0.04135 -0.22051 0.21673 -0.01417 22 10 H 1S 0.16083 -0.02501 -0.17255 0.23517 -0.05390 23 11 C 1S 0.28231 0.51630 0.06230 -0.11072 0.40827 24 1PX 0.05664 -0.01241 0.01936 0.03451 -0.08284 25 1PY -0.05353 -0.14625 0.10045 0.09657 0.27277 26 1PZ 0.01299 -0.00329 0.01203 0.06171 -0.00124 27 12 C 1S 0.27522 0.49711 -0.15711 -0.13365 -0.40722 28 1PX 0.03162 -0.06679 -0.03528 0.06145 -0.02659 29 1PY 0.07394 0.14587 0.05915 -0.06343 0.28515 30 1PZ 0.01263 -0.00298 -0.00799 0.05818 -0.00126 31 13 H 1S 0.12172 0.19995 0.05981 -0.04822 0.27326 32 14 H 1S 0.11651 0.21370 0.05601 -0.00482 0.29060 33 15 H 1S 0.11297 0.19982 -0.09469 -0.01997 -0.29196 34 16 H 1S 0.11820 0.18605 -0.09666 -0.06112 -0.27317 6 7 8 9 10 O O O O O Eigenvalues -- -0.65869 -0.62039 -0.58886 -0.53433 -0.51436 1 1 C 1S -0.24095 0.06530 -0.01270 -0.00427 0.04175 2 1PX 0.17178 -0.04779 -0.10083 -0.25760 0.00575 3 1PY -0.08092 0.35108 0.08137 0.00130 -0.02836 4 1PZ -0.25772 -0.14957 0.15153 0.29045 0.17841 5 2 H 1S -0.18631 0.26758 0.05889 0.04334 -0.01650 6 3 H 1S -0.24678 -0.14858 0.09947 0.22863 0.14158 7 4 C 1S 0.27878 -0.00614 0.03009 -0.02037 -0.00669 8 1PX 0.03667 0.06234 0.20723 0.22172 0.10828 9 1PY 0.17488 0.31989 0.00653 -0.24562 0.04492 10 1PZ -0.12283 -0.22517 -0.14392 -0.17828 -0.02721 11 5 H 1S 0.25948 0.23550 0.14697 0.05325 0.06551 12 6 C 1S -0.27775 0.00160 0.02042 -0.01476 -0.02658 13 1PX -0.09893 0.18253 0.18563 0.10804 0.16750 14 1PY 0.13845 -0.27191 0.07954 0.31199 0.00733 15 1PZ 0.11702 -0.23365 -0.13848 -0.17478 -0.10208 16 7 C 1S 0.24320 0.05731 -0.00471 -0.00456 0.02276 17 1PX -0.12862 0.09017 -0.06341 -0.23931 0.00011 18 1PY -0.15508 -0.33361 -0.11965 -0.09014 -0.14717 19 1PZ 0.24691 -0.16127 0.15220 0.29500 0.13591 20 8 H 1S -0.25294 0.24343 0.13583 0.05664 0.11410 21 9 H 1S 0.19543 0.25897 0.06501 0.03367 0.10356 22 10 H 1S 0.24012 -0.15430 0.10400 0.23576 0.07387 23 11 C 1S 0.14786 0.00552 -0.00321 -0.02333 0.01758 24 1PX -0.04468 -0.01580 -0.19983 0.08070 0.19600 25 1PY 0.08937 0.07774 0.00891 0.22615 -0.52348 26 1PZ -0.05670 -0.13646 0.43089 -0.21112 -0.03426 27 12 C 1S -0.14434 0.02182 -0.00427 -0.02329 0.01192 28 1PX 0.00688 0.01072 -0.18090 0.15641 -0.00202 29 1PY 0.10333 -0.08747 -0.07971 -0.18203 0.55937 30 1PZ 0.03433 -0.13805 0.42969 -0.21830 -0.04844 31 13 H 1S 0.13110 0.11171 -0.24240 0.19959 -0.17343 32 14 H 1S 0.07377 -0.03094 0.28249 -0.06358 -0.25027 33 15 H 1S -0.08321 -0.02089 0.28014 -0.06577 -0.26193 34 16 H 1S -0.11881 0.12210 -0.24224 0.20414 -0.16350 11 12 13 14 15 O O O O O Eigenvalues -- -0.50511 -0.46115 -0.45807 -0.43964 -0.42885 1 1 C 1S -0.04496 -0.04642 0.00562 0.00736 0.00398 2 1PX -0.17139 -0.04864 0.33034 -0.00635 0.09597 3 1PY 0.46180 -0.06035 0.04392 0.33602 0.08196 4 1PZ -0.05985 0.34301 0.18242 -0.05495 -0.21442 5 2 H 1S 0.34350 -0.08332 -0.05189 0.27580 0.05749 6 3 H 1S -0.15092 0.22947 0.04255 -0.17354 -0.17301 7 4 C 1S -0.06020 0.07684 0.01155 0.04828 -0.02081 8 1PX 0.17387 0.28311 0.22515 0.09345 -0.12783 9 1PY 0.05479 0.10351 0.18211 -0.40039 -0.00655 10 1PZ -0.21739 -0.14976 0.32320 0.18050 0.12845 11 5 H 1S 0.15810 0.27538 -0.01628 -0.23385 -0.14328 12 6 C 1S 0.05509 -0.06614 0.03499 0.04999 0.02029 13 1PX -0.12060 -0.18120 0.37280 -0.06151 0.12205 14 1PY -0.02615 -0.03927 -0.07201 0.40492 0.02160 15 1PZ 0.21054 0.25960 0.22863 0.17056 -0.13241 16 7 C 1S 0.05606 0.04476 -0.01044 0.00653 -0.00406 17 1PX -0.00519 0.17907 0.26052 0.10489 -0.12001 18 1PY 0.47662 -0.00598 0.07838 -0.30809 0.05221 19 1PZ 0.12394 -0.25933 0.28310 -0.05170 0.21548 20 8 H 1S -0.12760 -0.26670 0.09311 -0.22153 0.15360 21 9 H 1S -0.33190 0.06328 -0.07336 0.26897 -0.07057 22 10 H 1S 0.18671 -0.20562 0.11315 -0.16441 0.17668 23 11 C 1S -0.01473 0.00017 0.01688 0.00253 0.00256 24 1PX 0.02798 -0.16162 -0.29218 -0.13713 -0.16577 25 1PY -0.09943 -0.02045 -0.00272 -0.10720 -0.02986 26 1PZ -0.04433 0.20859 -0.23753 -0.03130 0.38845 27 12 C 1S 0.02085 0.00613 0.01612 0.00764 -0.00273 28 1PX -0.00155 0.04507 -0.30236 -0.15831 0.16102 29 1PY 0.09930 -0.00749 -0.09963 0.05331 0.03421 30 1PZ 0.02953 -0.28799 -0.13369 -0.04076 -0.38677 31 13 H 1S -0.01072 -0.16468 0.12867 -0.03371 -0.28863 32 14 H 1S -0.07132 0.19159 -0.00827 0.00257 0.29532 33 15 H 1S -0.01835 -0.18236 0.05719 -0.00717 -0.29384 34 16 H 1S -0.05228 0.20600 0.04659 -0.02525 0.28546 16 17 18 19 20 O O V V V Eigenvalues -- -0.33473 -0.32685 0.01611 0.03546 0.09516 1 1 C 1S 0.00146 -0.07438 -0.06558 -0.02516 0.04491 2 1PX -0.25735 0.33763 0.43814 0.01196 -0.33440 3 1PY -0.11783 0.20544 0.21356 0.02026 -0.15813 4 1PZ -0.20905 0.17674 0.29431 0.00462 -0.19582 5 2 H 1S -0.01724 0.03240 0.00875 -0.00299 0.01989 6 3 H 1S -0.05824 -0.07506 0.02526 -0.06361 -0.01400 7 4 C 1S 0.00487 0.00527 -0.00716 0.01628 0.05380 8 1PX 0.05132 0.38212 -0.29271 0.27083 0.31355 9 1PY -0.00793 0.11135 -0.10715 0.05013 0.06375 10 1PZ -0.00163 0.37595 -0.26482 0.22198 0.30017 11 5 H 1S 0.02430 -0.03950 -0.02620 -0.01369 -0.00185 12 6 C 1S 0.00428 0.00347 -0.00391 -0.01715 -0.05194 13 1PX 0.39772 0.04397 -0.22505 -0.35713 -0.31083 14 1PY 0.04436 0.02275 0.00380 -0.05717 -0.06099 15 1PZ 0.37687 -0.00017 -0.19231 -0.29526 -0.29046 16 7 C 1S -0.06536 -0.00211 -0.06255 0.00448 -0.03544 17 1PX 0.41781 -0.27711 0.48025 0.15012 0.34065 18 1PY -0.06837 0.01070 -0.03793 0.00233 -0.02028 19 1PZ 0.19427 -0.20627 0.28788 0.10039 0.18203 20 8 H 1S -0.04284 0.02451 -0.02889 0.00401 0.00545 21 9 H 1S 0.03795 -0.01239 0.00552 -0.00123 -0.01907 22 10 H 1S -0.07230 -0.05357 0.00223 0.06245 0.01403 23 11 C 1S 0.02426 0.07723 0.02347 0.06557 -0.05337 24 1PX 0.45086 0.22743 0.06150 0.51067 -0.34009 25 1PY 0.12505 0.12712 0.03320 0.15734 -0.10843 26 1PZ 0.20156 0.07880 0.03121 0.21405 -0.14834 27 12 C 1S 0.06948 0.02131 0.04039 -0.04436 0.04307 28 1PX 0.24189 0.49078 0.26296 -0.48379 0.33794 29 1PY -0.04222 0.04544 0.00694 -0.03785 0.01917 30 1PZ 0.06594 0.20735 0.10744 -0.19161 0.13887 31 13 H 1S -0.03320 0.06714 0.04297 -0.02385 -0.00217 32 14 H 1S -0.01889 0.04039 0.05190 -0.03362 -0.00449 33 15 H 1S 0.03683 -0.01526 0.03379 0.04178 0.00090 34 16 H 1S 0.06936 -0.02567 0.02992 0.03226 -0.00091 21 22 23 24 25 V V V V V Eigenvalues -- 0.17982 0.19491 0.20994 0.21363 0.21663 1 1 C 1S -0.02190 -0.11672 -0.02619 0.04020 0.15370 2 1PX -0.14416 -0.21509 -0.02288 -0.01394 0.21009 3 1PY 0.18185 0.00349 0.04652 0.01833 -0.39790 4 1PZ 0.01054 0.31809 -0.01376 0.02567 0.02427 5 2 H 1S -0.24809 0.06598 -0.03230 -0.04819 0.30981 6 3 H 1S 0.08090 -0.24596 0.04120 -0.04079 -0.25124 7 4 C 1S -0.18687 0.04575 0.03343 0.00018 -0.26580 8 1PX -0.15003 -0.28627 -0.01154 -0.01615 0.13598 9 1PY 0.56101 -0.02336 0.02082 -0.02162 -0.11521 10 1PZ 0.03938 0.29465 0.00987 0.00537 -0.10783 11 5 H 1S -0.08947 0.33727 -0.02283 0.02610 0.13138 12 6 C 1S 0.19191 0.02993 0.03067 0.01715 -0.22166 13 1PX -0.08663 -0.25975 -0.00182 0.01779 0.05703 14 1PY 0.57118 -0.10063 -0.02222 -0.02451 0.16997 15 1PZ -0.02533 0.29449 0.00748 -0.00021 -0.09138 16 7 C 1S 0.01985 -0.11117 -0.02472 -0.04128 0.13345 17 1PX 0.05837 -0.19131 -0.00065 0.00468 0.02654 18 1PY 0.21288 -0.09244 -0.04870 -0.01332 0.42258 19 1PZ 0.00066 0.30326 -0.01666 -0.02379 0.04568 20 8 H 1S 0.09446 0.33909 -0.02204 -0.03515 0.12266 21 9 H 1S 0.24258 0.05573 -0.03076 0.01447 0.30839 22 10 H 1S -0.08507 -0.23546 0.04118 0.05235 -0.25053 23 11 C 1S -0.00565 0.00615 -0.02568 -0.13971 0.01349 24 1PX -0.00241 0.00777 0.17676 -0.17608 -0.00448 25 1PY 0.01127 0.00509 0.00621 0.59954 0.03932 26 1PZ 0.00004 -0.00601 -0.40706 -0.01964 -0.05648 27 12 C 1S 0.00720 0.00673 -0.02474 0.15366 0.02357 28 1PX -0.00235 0.00724 0.15615 -0.04480 0.00782 29 1PY 0.01049 -0.00434 0.04671 0.61335 0.00605 30 1PZ 0.00147 -0.00563 -0.38937 0.01727 -0.05044 31 13 H 1S -0.00094 -0.01220 -0.36982 -0.21262 -0.08168 32 14 H 1S -0.00722 0.00453 0.42281 -0.21468 0.02739 33 15 H 1S 0.00389 0.00372 0.40186 0.20556 0.03996 34 16 H 1S 0.00095 -0.01416 -0.36064 0.19466 -0.06370 26 27 28 29 30 V V V V V Eigenvalues -- 0.21945 0.22294 0.22867 0.23622 0.23680 1 1 C 1S 0.19361 -0.16879 0.42292 -0.01694 0.18424 2 1PX 0.24517 -0.00721 -0.07452 0.02341 -0.09730 3 1PY 0.00486 0.13450 0.13259 -0.04255 0.34925 4 1PZ -0.34861 -0.13207 0.13751 0.01823 -0.02938 5 2 H 1S -0.12238 -0.01135 -0.40257 0.06976 -0.42561 6 3 H 1S 0.22327 0.30655 -0.32676 -0.00492 -0.00150 7 4 C 1S -0.32446 0.34446 0.00657 0.04045 0.09981 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0.07931 -0.47232 -0.09952 28 1PX 0.01513 -0.03382 0.00473 0.11935 0.02333 29 1PY 0.00915 0.06053 -0.07826 -0.08115 -0.05067 30 1PZ -0.00041 0.01642 -0.01411 -0.08254 0.00342 31 13 H 1S -0.00184 0.01301 -0.10028 -0.24868 -0.03068 32 14 H 1S -0.00629 0.03905 -0.06823 -0.39866 -0.03336 33 15 H 1S 0.00682 -0.03541 -0.06530 0.37559 0.04207 34 16 H 1S 0.00239 -0.00850 -0.09489 0.21001 0.04076 31 32 33 34 V V V V Eigenvalues -- 0.23924 0.24563 0.24585 0.24917 1 1 C 1S 0.08711 0.06373 0.09497 0.30248 2 1PX 0.11354 -0.02756 -0.02367 -0.00497 3 1PY 0.13563 -0.00820 -0.03177 -0.10347 4 1PZ -0.22566 0.03227 0.05072 0.15842 5 2 H 1S -0.16388 -0.04513 -0.04014 -0.09334 6 3 H 1S 0.16707 -0.07622 -0.12225 -0.37138 7 4 C 1S -0.31481 0.01630 0.00566 0.04594 8 1PX -0.01283 0.02397 0.04188 0.17731 9 1PY -0.23137 0.00182 0.02708 0.08951 10 1PZ 0.11828 -0.01758 -0.04392 -0.25644 11 5 H 1S 0.38644 -0.03265 -0.05454 -0.26708 12 6 C 1S -0.29313 -0.00550 0.00933 -0.04320 13 1PX -0.10810 0.02310 0.00892 -0.20439 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0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12360 17 1PX 0.00000 1.00212 18 1PY 0.00000 0.00000 1.08576 19 1PZ 0.00000 0.00000 0.00000 1.07113 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86320 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86266 22 10 H 1S 0.00000 0.84816 23 11 C 1S 0.00000 0.00000 1.11781 24 1PX 0.00000 0.00000 0.00000 1.02491 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02370 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11598 27 12 C 1S 0.00000 1.11865 28 1PX 0.00000 0.00000 1.02472 29 1PY 0.00000 0.00000 0.00000 1.02798 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11753 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85511 32 14 H 1S 0.00000 0.86158 33 15 H 1S 0.00000 0.00000 0.86182 34 16 H 1S 0.00000 0.00000 0.00000 0.85467 Gross orbital populations: 1 1 1 C 1S 1.12357 2 1PX 0.98841 3 1PY 1.09083 4 1PZ 1.06716 5 2 H 1S 0.86375 6 3 H 1S 0.84876 7 4 C 1S 1.10185 8 1PX 0.99931 9 1PY 1.00152 10 1PZ 1.05076 11 5 H 1S 0.86234 12 6 C 1S 1.10129 13 1PX 1.01398 14 1PY 0.98053 15 1PZ 1.04482 16 7 C 1S 1.12360 17 1PX 1.00212 18 1PY 1.08576 19 1PZ 1.07113 20 8 H 1S 0.86320 21 9 H 1S 0.86266 22 10 H 1S 0.84816 23 11 C 1S 1.11781 24 1PX 1.02491 25 1PY 1.02370 26 1PZ 1.11598 27 12 C 1S 1.11865 28 1PX 1.02472 29 1PY 1.02798 30 1PZ 1.11753 31 13 H 1S 0.85511 32 14 H 1S 0.86158 33 15 H 1S 0.86182 34 16 H 1S 0.85467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269970 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863746 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848756 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153434 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140627 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.282620 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863204 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862660 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848158 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.282413 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288887 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.855110 0.000000 0.000000 0.000000 14 H 0.000000 0.861580 0.000000 0.000000 15 H 0.000000 0.000000 0.861822 0.000000 16 H 0.000000 0.000000 0.000000 0.854673 Mulliken charges: 1 1 C -0.269970 2 H 0.136254 3 H 0.151244 4 C -0.153434 5 H 0.137660 6 C -0.140627 7 C -0.282620 8 H 0.136796 9 H 0.137340 10 H 0.151842 11 C -0.282413 12 C -0.288887 13 H 0.144890 14 H 0.138420 15 H 0.138178 16 H 0.145327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017528 4 C -0.015774 6 C -0.003831 7 C 0.006562 11 C 0.000897 12 C -0.005382 APT charges: 1 1 C -0.269970 2 H 0.136254 3 H 0.151244 4 C -0.153434 5 H 0.137660 6 C -0.140627 7 C -0.282620 8 H 0.136796 9 H 0.137340 10 H 0.151842 11 C -0.282413 12 C -0.288887 13 H 0.144890 14 H 0.138420 15 H 0.138178 16 H 0.145327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017528 4 C -0.015774 6 C -0.003831 7 C 0.006562 11 C 0.000897 12 C -0.005382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4080 Y= -0.0272 Z= 0.1442 Tot= 0.4336 N-N= 1.438944318563D+02 E-N=-2.457870666704D+02 KE=-2.102904222014D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059359 -1.075495 2 O -0.955960 -0.973418 3 O -0.931043 -0.943154 4 O -0.805350 -0.817142 5 O -0.752343 -0.778152 6 O -0.658694 -0.680970 7 O -0.620388 -0.612942 8 O -0.588856 -0.586494 9 O -0.534328 -0.501096 10 O -0.514362 -0.491539 11 O -0.505110 -0.503910 12 O -0.461150 -0.479632 13 O -0.458072 -0.450951 14 O -0.439644 -0.447436 15 O -0.428851 -0.458765 16 O -0.334731 -0.359355 17 O -0.326851 -0.354069 18 V 0.016109 -0.261994 19 V 0.035458 -0.252833 20 V 0.095158 -0.218937 21 V 0.179818 -0.173332 22 V 0.194912 -0.196824 23 V 0.209941 -0.237539 24 V 0.213629 -0.156237 25 V 0.216628 -0.201802 26 V 0.219448 -0.169310 27 V 0.222944 -0.244128 28 V 0.228668 -0.244679 29 V 0.236221 -0.239920 30 V 0.236804 -0.194193 31 V 0.239237 -0.204713 32 V 0.245632 -0.210292 33 V 0.245851 -0.218290 34 V 0.249168 -0.209140 Total kinetic energy from orbitals=-2.102904222014D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.065 -2.017 57.949 -10.827 -2.240 25.539 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 -0.013559906 -0.008335106 0.006174301 2 1 -0.000015804 -0.000006154 0.000010639 3 1 0.000007408 0.000013488 0.000006172 4 6 -0.000016305 -0.000014942 0.000004263 5 1 0.000014958 0.000017076 -0.000018246 6 6 0.000010455 0.000053764 -0.000021636 7 6 -0.012601418 0.002476899 0.004770584 8 1 -0.000031296 -0.000021244 0.000022919 9 1 -0.000000642 0.000007665 -0.000006546 10 1 0.000000768 0.000000855 -0.000024756 11 6 0.013582290 0.008316714 -0.006153036 12 6 0.012593800 -0.002503650 -0.004758975 13 1 -0.000008709 -0.000007368 -0.000007027 14 1 0.000005071 0.000005384 -0.000009993 15 1 0.000016615 0.000003599 0.000001548 16 1 0.000002714 -0.000006981 0.000009791 ------------------------------------------------------------------- Cartesian Forces: Max 0.013582290 RMS 0.004467921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012488522 RMS 0.001811085 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 --- -0.03776 0.00168 0.00632 0.00724 0.00960 Eigenvalues --- 0.01164 0.01244 0.01689 0.01794 0.02015 Eigenvalues --- 0.02036 0.02440 0.02447 0.02554 0.02860 Eigenvalues --- 0.03162 0.03776 0.03801 0.04061 0.04110 Eigenvalues --- 0.04395 0.04947 0.05574 0.05645 0.08309 Eigenvalues --- 0.10718 0.10935 0.12313 0.22339 0.22436 Eigenvalues --- 0.24385 0.24728 0.26436 0.26916 0.26960 Eigenvalues --- 0.27242 0.27389 0.27735 0.39554 0.58538 Eigenvalues --- 0.58999 0.67214 Eigenvectors required to have negative eigenvalues: R4 R12 D51 D47 D7 1 -0.53892 -0.51547 -0.17544 0.17504 0.17261 D25 D6 D28 D54 D57 1 -0.16419 0.14759 -0.13958 -0.13628 0.12677 RFO step: Lambda0=6.044599181D-03 Lambda=-1.98907248D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.02216058 RMS(Int)= 0.00114408 Iteration 2 RMS(Cart)= 0.00084426 RMS(Int)= 0.00069721 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00069721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04616 0.00000 0.00000 0.00022 0.00022 2.04638 R2 2.05258 0.00001 0.00000 -0.00009 0.00010 2.05269 R3 2.58029 0.00046 0.00000 0.02873 0.02890 2.60919 R4 4.02022 0.01249 0.00000 -0.09809 -0.09827 3.92196 R5 4.19762 0.00392 0.00000 0.09416 0.09415 4.29177 R6 2.05916 0.00000 0.00000 -0.00067 -0.00067 2.05849 R7 2.70338 0.00101 0.00000 -0.03797 -0.03766 2.66571 R8 2.57488 0.00059 0.00000 0.02926 0.02940 2.60428 R9 2.06021 0.00000 0.00000 -0.00084 -0.00084 2.05937 R10 2.04358 0.00001 0.00000 0.00065 0.00065 2.04423 R11 2.04973 0.00011 0.00000 0.00034 0.00077 2.05050 R12 4.15740 0.01052 0.00000 -0.16064 -0.16084 3.99656 R13 4.18697 0.00320 0.00000 0.08698 0.08697 4.27394 R14 2.57870 -0.00101 0.00000 0.03251 0.03221 2.61090 R15 2.04860 0.00001 0.00000 0.00041 0.00041 2.04902 R16 2.04789 -0.00029 0.00000 -0.00044 -0.00055 2.04734 R17 2.04422 -0.00029 0.00000 0.00034 0.00021 2.04442 R18 2.04545 -0.00001 0.00000 0.00084 0.00084 2.04629 A1 1.97670 -0.00013 0.00000 -0.00089 -0.00200 1.97470 A2 2.11891 0.00006 0.00000 -0.01218 -0.01259 2.10632 A3 1.77554 0.00003 0.00000 0.00386 0.00380 1.77934 A4 2.13576 0.00037 0.00000 -0.01279 -0.01468 2.12108 A5 1.48549 -0.00222 0.00000 0.05918 0.05953 1.54502 A6 1.74301 0.00114 0.00000 0.01439 0.01470 1.75771 A7 1.44900 0.00251 0.00000 -0.05234 -0.05208 1.39692 A8 2.10675 -0.00007 0.00000 -0.00949 -0.00931 2.09743 A9 2.11184 0.00020 0.00000 -0.00961 -0.00996 2.10188 A10 2.05010 -0.00009 0.00000 0.01752 0.01767 2.06778 A11 2.11489 0.00034 0.00000 -0.01030 -0.01070 2.10419 A12 2.04843 -0.00012 0.00000 0.01771 0.01790 2.06633 A13 2.10650 -0.00017 0.00000 -0.00931 -0.00917 2.09733 A14 2.12521 0.00007 0.00000 -0.01286 -0.01329 2.11192 A15 2.14345 0.00014 0.00000 -0.01348 -0.01698 2.12647 A16 1.71544 0.00144 0.00000 0.02862 0.02913 1.74457 A17 1.97791 -0.00008 0.00000 0.00143 0.00087 1.97878 A18 1.79554 -0.00027 0.00000 -0.01625 -0.01645 1.77909 A19 1.44558 -0.00186 0.00000 0.07491 0.07552 1.52111 A20 1.49942 0.00211 0.00000 -0.07295 -0.07223 1.42719 A21 1.91990 -0.00061 0.00000 0.00151 0.00132 1.92122 A22 1.54506 0.00092 0.00000 0.04929 0.04979 1.59484 A23 1.53335 -0.00143 0.00000 0.03788 0.03815 1.57150 A24 2.11669 -0.00054 0.00000 -0.01643 -0.01773 2.09896 A25 2.12079 0.00088 0.00000 -0.01347 -0.01412 2.10668 A26 1.99169 0.00006 0.00000 0.00002 -0.00230 1.98939 A27 1.91669 -0.00045 0.00000 -0.00019 -0.00043 1.91626 A28 1.51460 -0.00127 0.00000 0.04436 0.04460 1.55920 A29 1.51112 0.00087 0.00000 0.05971 0.06042 1.57154 A30 2.12810 0.00076 0.00000 -0.01495 -0.01567 2.11243 A31 2.12377 -0.00057 0.00000 -0.01649 -0.01825 2.10553 A32 1.99483 0.00006 0.00000 0.00257 -0.00084 1.99399 A33 1.40457 0.00178 0.00000 -0.02990 -0.03025 1.37432 A34 1.43292 0.00159 0.00000 -0.03929 -0.03949 1.39344 D1 1.35014 -0.00010 0.00000 0.03497 0.03505 1.38519 D2 -2.12788 0.00084 0.00000 -0.04826 -0.04808 -2.17596 D3 -0.40709 0.00080 0.00000 0.00584 0.00560 -0.40149 D4 -0.03381 0.00003 0.00000 0.00208 0.00231 -0.03150 D5 -2.98868 -0.00016 0.00000 0.01031 0.01029 -2.97839 D6 -2.81212 -0.00097 0.00000 0.08987 0.08967 -2.72244 D7 0.51620 -0.00115 0.00000 0.09810 0.09766 0.61385 D8 1.89241 0.00090 0.00000 0.01215 0.01218 1.90459 D9 -1.06247 0.00072 0.00000 0.02038 0.02017 -1.04230 D10 3.10780 -0.00026 0.00000 -0.00975 -0.01006 3.09773 D11 0.96261 0.00006 0.00000 -0.01281 -0.01266 0.94995 D12 -1.03060 -0.00001 0.00000 -0.00853 -0.00899 -1.03958 D13 -1.20723 -0.00081 0.00000 0.00052 0.00016 -1.20707 D14 2.93077 -0.00049 0.00000 -0.00253 -0.00244 2.92833 D15 0.93756 -0.00056 0.00000 0.00175 0.00124 0.93880 D16 0.92280 -0.00076 0.00000 -0.00337 -0.00342 0.91938 D17 -1.22239 -0.00044 0.00000 -0.00642 -0.00601 -1.22840 D18 3.06759 -0.00051 0.00000 -0.00214 -0.00234 3.06525 D19 0.90312 0.00115 0.00000 -0.03506 -0.03511 0.86801 D20 -0.00990 0.00003 0.00000 0.00194 0.00206 -0.00785 D21 2.95790 0.00032 0.00000 -0.01121 -0.01108 2.94681 D22 -2.97064 -0.00015 0.00000 0.01260 0.01264 -2.95799 D23 -0.00284 0.00014 0.00000 -0.00055 -0.00050 -0.00333 D24 2.96789 0.00049 0.00000 -0.00926 -0.00928 2.95861 D25 -0.48042 0.00104 0.00000 -0.11089 -0.11027 -0.59069 D26 1.03410 -0.00025 0.00000 -0.00462 -0.00433 1.02977 D27 0.00585 0.00018 0.00000 0.00167 0.00142 0.00727 D28 2.84072 0.00073 0.00000 -0.09996 -0.09957 2.74115 D29 -1.92795 -0.00056 0.00000 0.00631 0.00637 -1.92157 D30 2.05804 -0.00011 0.00000 0.08060 0.08030 2.13834 D31 -1.36688 0.00042 0.00000 -0.01533 -0.01564 -1.38253 D32 0.39541 -0.00064 0.00000 -0.00204 -0.00164 0.39378 D33 -0.89688 0.00086 0.00000 -0.00063 -0.00105 -0.89793 D34 -3.04146 0.00062 0.00000 -0.00194 -0.00219 -3.04365 D35 1.24168 0.00052 0.00000 0.00486 0.00385 1.24553 D36 -3.08521 0.00032 0.00000 0.00783 0.00799 -3.07722 D37 1.05340 0.00008 0.00000 0.00653 0.00685 1.06024 D38 -0.94665 -0.00002 0.00000 0.01333 0.01289 -0.93376 D39 1.23673 0.00076 0.00000 -0.00895 -0.00819 1.22854 D40 -0.90785 0.00051 0.00000 -0.01026 -0.00933 -0.91718 D41 -2.90789 0.00041 0.00000 -0.00346 -0.00330 -2.91119 D42 -0.90219 -0.00087 0.00000 0.03647 0.03726 -0.86493 D43 -0.01291 0.00001 0.00000 0.00108 0.00114 -0.01177 D44 1.71274 -0.00156 0.00000 0.05018 0.04983 1.76257 D45 -1.73218 -0.00053 0.00000 -0.06653 -0.06613 -1.79832 D46 1.74811 0.00049 0.00000 0.05658 0.05626 1.80437 D47 -2.80942 -0.00107 0.00000 0.10569 0.10495 -2.70447 D48 0.02884 -0.00004 0.00000 -0.01103 -0.01101 0.01783 D49 -1.76108 0.00181 0.00000 -0.04150 -0.04118 -1.80226 D50 -0.03542 0.00025 0.00000 0.00760 0.00751 -0.02791 D51 2.80284 0.00128 0.00000 -0.10912 -0.10845 2.69438 D52 -0.40959 0.00079 0.00000 0.00483 0.00533 -0.40426 D53 1.54942 -0.00067 0.00000 0.02830 0.02829 1.57771 D54 -1.93538 0.00043 0.00000 -0.06629 -0.06631 -2.00169 D55 0.39684 -0.00065 0.00000 0.00096 -0.00003 0.39681 D56 -1.54766 0.00056 0.00000 -0.02478 -0.02506 -1.57271 D57 1.87657 -0.00028 0.00000 0.08681 0.08663 1.96320 Item Value Threshold Converged? Maximum Force 0.012489 0.000450 NO RMS Force 0.001811 0.000300 NO Maximum Displacement 0.091245 0.001800 NO RMS Displacement 0.022258 0.001200 NO Predicted change in Energy= 2.339430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098637 -1.438693 0.512617 2 1 0 0.213648 -2.471002 0.415258 3 1 0 0.121855 -1.016231 1.488739 4 6 0 -1.103923 -0.928518 -0.284576 5 1 0 -1.573446 -1.555184 -1.041821 6 6 0 -1.373934 0.455991 -0.295451 7 6 0 -0.645563 1.318194 0.495314 8 1 0 -2.040247 0.847979 -1.063552 9 1 0 -0.726978 2.389914 0.372863 10 1 0 -0.272551 1.023425 1.470696 11 6 0 1.545197 -0.419674 -0.240203 12 6 0 1.298763 0.939789 -0.245744 13 1 0 1.505994 -0.985880 -1.164089 14 1 0 2.171872 -0.865169 0.523065 15 1 0 1.703712 1.583164 0.524003 16 1 0 1.048238 1.451449 -1.166615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082895 0.000000 3 H 1.086235 1.810290 0.000000 4 C 1.380723 2.145931 2.157515 0.000000 5 H 2.145906 2.481030 3.093259 1.089304 0.000000 6 C 2.422640 3.404822 2.754661 1.410634 2.154460 7 C 2.810669 3.886214 2.650540 2.421990 3.388223 8 H 3.388662 4.275810 3.829380 2.153937 2.448176 9 H 3.882342 4.951270 3.683411 3.403865 4.275702 10 H 2.647676 3.682575 2.077517 2.753587 3.828093 11 C 2.075410 2.531915 2.317547 2.697912 3.414368 12 C 2.860947 3.639766 2.866977 3.043843 3.886929 13 H 2.364577 2.523902 2.992367 2.754724 3.134009 14 H 2.341847 2.534751 2.271105 3.374482 4.117329 15 H 3.518553 4.320692 3.192153 3.852942 4.800084 16 H 3.533846 4.310973 3.741462 3.327767 3.991070 6 7 8 9 10 6 C 0.000000 7 C 1.378124 0.000000 8 H 1.089774 2.143900 0.000000 9 H 2.145985 1.081760 2.483047 0.000000 10 H 2.157383 1.085080 3.094826 1.810810 0.000000 11 C 3.048142 2.891471 3.891048 3.665026 2.883387 12 C 2.716586 2.114890 3.438927 2.566936 2.328559 13 H 3.335793 3.562524 3.993616 4.329477 3.760668 14 H 3.871456 3.564518 4.816033 4.361360 3.231098 15 H 3.378451 2.364345 4.132561 2.565530 2.261670 16 H 2.759851 2.376705 3.148577 2.530237 2.980453 11 12 13 14 15 11 C 0.000000 12 C 1.381630 0.000000 13 H 1.084293 2.143480 0.000000 14 H 1.083404 2.147385 1.817815 0.000000 15 H 2.149535 1.081862 3.080379 2.492692 0.000000 16 H 2.146232 1.082849 2.479944 3.079658 1.818017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226850 1.424156 0.509660 2 1 0 0.013979 2.480957 0.407104 3 1 0 -0.040501 1.027501 1.484901 4 6 0 1.186177 0.819015 -0.277673 5 1 0 1.718866 1.396231 -1.032423 6 6 0 1.324691 -0.584792 -0.282842 7 6 0 0.511857 -1.372019 0.503797 8 1 0 1.957452 -1.040263 -1.044266 9 1 0 0.492996 -2.447036 0.384678 10 1 0 0.160215 -1.040274 1.475235 11 6 0 -1.499364 0.561981 -0.254649 12 6 0 -1.382006 -0.814657 -0.254747 13 1 0 -1.399385 1.118976 -1.179555 14 1 0 -2.087586 1.066973 0.502148 15 1 0 -1.852088 -1.414545 0.513096 16 1 0 -1.173179 -1.350619 -1.172188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4225212 3.8964972 2.4715939 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 144.2595361351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_nonminimum_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998891 0.001376 0.004325 0.046857 Ang= 5.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112767921011 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.005797948 -0.000489404 0.001286930 2 1 -0.000074793 -0.000121551 0.000054507 3 1 -0.000497959 -0.000157848 0.000560257 4 6 -0.003547811 0.004990316 -0.003049009 5 1 -0.000381992 -0.000071574 0.000270323 6 6 -0.001789578 -0.006192337 -0.003263757 7 6 0.006564937 0.002572873 0.001011996 8 1 -0.000406972 -0.000091618 0.000292753 9 1 -0.000345408 0.000176327 0.000218027 10 1 -0.000663525 0.000048787 0.000723592 11 6 -0.001700773 -0.007210728 0.001082850 12 6 -0.005544296 0.006074825 0.001481368 13 1 0.000307653 -0.000094998 -0.000238328 14 1 0.000811300 0.000116911 -0.000003406 15 1 0.001008451 0.000248293 -0.000017958 16 1 0.000462816 0.000201726 -0.000410144 ------------------------------------------------------------------- Cartesian Forces: Max 0.007210728 RMS 0.002564704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005984010 RMS 0.001022853 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 --- -0.06142 0.00169 0.00682 0.00726 0.00959 Eigenvalues --- 0.01178 0.01320 0.01693 0.01810 0.02023 Eigenvalues --- 0.02084 0.02435 0.02500 0.02564 0.02857 Eigenvalues --- 0.03163 0.03782 0.03828 0.04063 0.04146 Eigenvalues --- 0.04382 0.04961 0.05578 0.05808 0.08331 Eigenvalues --- 0.10713 0.10934 0.12310 0.22334 0.22428 Eigenvalues --- 0.24365 0.24697 0.26433 0.26915 0.26959 Eigenvalues --- 0.27234 0.27386 0.27733 0.39292 0.58530 Eigenvalues --- 0.58988 0.66833 Eigenvectors required to have negative eigenvalues: R4 R12 D51 D47 D7 1 0.52777 0.52757 0.17072 -0.16962 -0.16061 D25 D6 D28 R7 D54 1 0.15955 -0.14536 0.14375 0.12810 0.12645 RFO step: Lambda0=5.389911240D-04 Lambda=-2.44936375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00780065 RMS(Int)= 0.00008240 Iteration 2 RMS(Cart)= 0.00006784 RMS(Int)= 0.00005630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04638 0.00009 0.00000 -0.00152 -0.00152 2.04486 R2 2.05269 0.00024 0.00000 -0.00077 -0.00073 2.05195 R3 2.60919 0.00486 0.00000 -0.00150 -0.00149 2.60770 R4 3.92196 -0.00222 0.00000 0.06525 0.06526 3.98721 R5 4.29177 -0.00016 0.00000 0.00504 0.00504 4.29681 R6 2.05849 0.00002 0.00000 0.00063 0.00063 2.05912 R7 2.66571 -0.00287 0.00000 0.00152 0.00155 2.66726 R8 2.60428 0.00532 0.00000 0.00104 0.00107 2.60534 R9 2.05937 0.00001 0.00000 0.00014 0.00014 2.05951 R10 2.04423 0.00018 0.00000 -0.00019 -0.00019 2.04404 R11 2.05050 0.00029 0.00000 0.00025 0.00026 2.05076 R12 3.99656 -0.00266 0.00000 0.02577 0.02574 4.02230 R13 4.27394 -0.00028 0.00000 0.01678 0.01678 4.29072 R14 2.61090 0.00598 0.00000 -0.00078 -0.00081 2.61009 R15 2.04902 0.00024 0.00000 -0.00129 -0.00129 2.04773 R16 2.04734 0.00039 0.00000 -0.00040 -0.00044 2.04690 R17 2.04442 0.00049 0.00000 0.00110 0.00110 2.04552 R18 2.04629 0.00034 0.00000 0.00028 0.00028 2.04657 A1 1.97470 -0.00005 0.00000 0.00349 0.00342 1.97812 A2 2.10632 0.00012 0.00000 0.00458 0.00452 2.11084 A3 1.77934 0.00010 0.00000 0.00309 0.00311 1.78245 A4 2.12108 -0.00019 0.00000 0.00405 0.00370 2.12479 A5 1.54502 0.00047 0.00000 -0.01957 -0.01953 1.52549 A6 1.75771 -0.00028 0.00000 -0.01202 -0.01200 1.74571 A7 1.39692 -0.00046 0.00000 0.02093 0.02100 1.41792 A8 2.09743 -0.00005 0.00000 -0.00067 -0.00070 2.09674 A9 2.10188 0.00031 0.00000 0.00584 0.00581 2.10769 A10 2.06778 -0.00021 0.00000 -0.00280 -0.00282 2.06495 A11 2.10419 0.00024 0.00000 0.00441 0.00439 2.10858 A12 2.06633 -0.00018 0.00000 -0.00201 -0.00203 2.06430 A13 2.09733 -0.00001 0.00000 -0.00055 -0.00057 2.09676 A14 2.11192 0.00009 0.00000 0.00079 0.00080 2.11272 A15 2.12647 -0.00020 0.00000 0.00112 0.00107 2.12755 A16 1.74457 -0.00025 0.00000 -0.00496 -0.00495 1.73962 A17 1.97878 -0.00008 0.00000 0.00036 0.00036 1.97915 A18 1.77909 0.00018 0.00000 0.00532 0.00531 1.78440 A19 1.52111 0.00059 0.00000 -0.00609 -0.00608 1.51503 A20 1.42719 -0.00058 0.00000 0.00478 0.00478 1.43197 A21 1.92122 -0.00015 0.00000 -0.00256 -0.00256 1.91866 A22 1.59484 -0.00002 0.00000 -0.02114 -0.02106 1.57378 A23 1.57150 0.00045 0.00000 -0.00682 -0.00682 1.56468 A24 2.09896 0.00004 0.00000 0.00682 0.00661 2.10556 A25 2.10668 -0.00013 0.00000 0.00273 0.00268 2.10936 A26 1.98939 -0.00003 0.00000 0.00377 0.00352 1.99291 A27 1.91626 -0.00006 0.00000 0.00110 0.00107 1.91733 A28 1.55920 0.00047 0.00000 0.00049 0.00051 1.55971 A29 1.57154 0.00007 0.00000 -0.00752 -0.00752 1.56402 A30 2.11243 -0.00015 0.00000 -0.00073 -0.00071 2.11171 A31 2.10553 -0.00003 0.00000 0.00243 0.00242 2.10794 A32 1.99399 0.00000 0.00000 0.00057 0.00056 1.99455 A33 1.37432 -0.00049 0.00000 0.00862 0.00862 1.38294 A34 1.39344 -0.00053 0.00000 -0.00187 -0.00188 1.39156 D1 1.38519 0.00017 0.00000 -0.00091 -0.00097 1.38422 D2 -2.17596 -0.00008 0.00000 0.02985 0.02982 -2.14613 D3 -0.40149 -0.00014 0.00000 0.00394 0.00388 -0.39761 D4 -0.03150 0.00012 0.00000 0.01445 0.01446 -0.01704 D5 -2.97839 -0.00014 0.00000 0.00056 0.00054 -2.97785 D6 -2.72244 0.00043 0.00000 -0.01832 -0.01836 -2.74080 D7 0.61385 0.00017 0.00000 -0.03221 -0.03228 0.58157 D8 1.90459 0.00010 0.00000 0.01174 0.01173 1.91632 D9 -1.04230 -0.00016 0.00000 -0.00215 -0.00219 -1.04449 D10 3.09773 -0.00005 0.00000 -0.00467 -0.00467 3.09306 D11 0.94995 -0.00005 0.00000 -0.00192 -0.00192 0.94803 D12 -1.03958 -0.00003 0.00000 -0.00527 -0.00529 -1.04487 D13 -1.20707 0.00001 0.00000 -0.00520 -0.00524 -1.21231 D14 2.92833 0.00001 0.00000 -0.00245 -0.00249 2.92584 D15 0.93880 0.00003 0.00000 -0.00580 -0.00586 0.93294 D16 0.91938 -0.00011 0.00000 -0.00615 -0.00610 0.91329 D17 -1.22840 -0.00011 0.00000 -0.00340 -0.00335 -1.23175 D18 3.06525 -0.00009 0.00000 -0.00675 -0.00672 3.05853 D19 0.86801 -0.00037 0.00000 0.00628 0.00613 0.87414 D20 -0.00785 0.00003 0.00000 0.00487 0.00486 -0.00299 D21 2.94681 0.00031 0.00000 0.01596 0.01597 2.96278 D22 -2.95799 -0.00024 0.00000 -0.00900 -0.00903 -2.96702 D23 -0.00333 0.00004 0.00000 0.00209 0.00208 -0.00125 D24 2.95861 0.00030 0.00000 0.01093 0.01095 2.96956 D25 -0.59069 -0.00028 0.00000 0.01769 0.01772 -0.57297 D26 1.02977 0.00023 0.00000 0.00752 0.00755 1.03732 D27 0.00727 0.00003 0.00000 -0.00021 -0.00022 0.00705 D28 2.74115 -0.00055 0.00000 0.00655 0.00655 2.74770 D29 -1.92157 -0.00005 0.00000 -0.00362 -0.00362 -1.92519 D30 2.13834 0.00023 0.00000 -0.00974 -0.00974 2.12860 D31 -1.38253 -0.00027 0.00000 -0.00337 -0.00337 -1.38590 D32 0.39378 0.00017 0.00000 -0.00018 -0.00018 0.39359 D33 -0.89793 0.00011 0.00000 -0.00492 -0.00490 -0.90283 D34 -3.04365 0.00009 0.00000 -0.00457 -0.00457 -3.04823 D35 1.24553 0.00010 0.00000 -0.00524 -0.00524 1.24029 D36 -3.07722 0.00004 0.00000 -0.00581 -0.00579 -3.08302 D37 1.06024 0.00002 0.00000 -0.00547 -0.00547 1.05478 D38 -0.93376 0.00003 0.00000 -0.00613 -0.00613 -0.93989 D39 1.22854 0.00000 0.00000 -0.00510 -0.00507 1.22346 D40 -0.91718 -0.00002 0.00000 -0.00476 -0.00475 -0.92193 D41 -2.91119 -0.00001 0.00000 -0.00542 -0.00541 -2.91660 D42 -0.86493 0.00044 0.00000 -0.00647 -0.00645 -0.87138 D43 -0.01177 0.00004 0.00000 0.00610 0.00608 -0.00570 D44 1.76257 0.00052 0.00000 0.00712 0.00711 1.76968 D45 -1.79832 0.00000 0.00000 0.01365 0.01365 -1.78467 D46 1.80437 -0.00006 0.00000 -0.01897 -0.01901 1.78536 D47 -2.70447 0.00042 0.00000 -0.01795 -0.01799 -2.72245 D48 0.01783 -0.00010 0.00000 -0.01142 -0.01144 0.00638 D49 -1.80226 -0.00036 0.00000 0.01513 0.01514 -1.78712 D50 -0.02791 0.00012 0.00000 0.01615 0.01617 -0.01174 D51 2.69438 -0.00040 0.00000 0.02268 0.02271 2.71710 D52 -0.40426 -0.00012 0.00000 0.00343 0.00350 -0.40076 D53 1.57771 -0.00004 0.00000 -0.00333 -0.00329 1.57442 D54 -2.00169 -0.00031 0.00000 0.02956 0.02961 -1.97208 D55 0.39681 0.00014 0.00000 -0.00005 -0.00007 0.39674 D56 -1.57271 -0.00005 0.00000 -0.00150 -0.00150 -1.57421 D57 1.96320 0.00044 0.00000 -0.00809 -0.00809 1.95511 Item Value Threshold Converged? Maximum Force 0.005984 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.028999 0.001800 NO RMS Displacement 0.007809 0.001200 NO Predicted change in Energy= 1.486582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111425 -1.451449 0.517094 2 1 0 0.198667 -2.483579 0.419757 3 1 0 0.123694 -1.021195 1.485940 4 6 0 -1.104038 -0.929939 -0.287247 5 1 0 -1.577979 -1.553250 -1.044989 6 6 0 -1.371124 0.455977 -0.297580 7 6 0 -0.649282 1.320246 0.497885 8 1 0 -2.039924 0.847168 -1.064027 9 1 0 -0.737954 2.391903 0.380952 10 1 0 -0.268852 1.022812 1.469739 11 6 0 1.560542 -0.412750 -0.242832 12 6 0 1.307689 0.945086 -0.250500 13 1 0 1.506845 -0.989675 -1.158521 14 1 0 2.178844 -0.858385 0.526825 15 1 0 1.712299 1.591733 0.517496 16 1 0 1.045996 1.454853 -1.169488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082091 0.000000 3 H 1.085847 1.811335 0.000000 4 C 1.379934 2.147252 2.158668 0.000000 5 H 2.145052 2.483438 3.095865 1.089637 0.000000 6 C 2.426687 3.408783 2.756349 1.411455 2.153695 7 C 2.823465 3.897974 2.656330 2.426225 3.391153 8 H 3.391563 4.278643 3.830712 2.153458 2.444538 9 H 3.896464 4.964784 3.689535 3.408099 4.278222 10 H 2.655990 3.689961 2.081422 2.756406 3.830635 11 C 2.109943 2.565553 2.328818 2.714672 3.434315 12 C 2.889025 3.665367 2.878077 3.055077 3.898715 13 H 2.374809 2.536541 2.984506 2.753070 3.137937 14 H 2.365830 2.563946 2.273774 3.383068 4.131242 15 H 3.547806 4.348425 3.207638 3.864996 4.812298 16 H 3.553980 4.330694 3.746031 3.329899 3.993674 6 7 8 9 10 6 C 0.000000 7 C 1.378688 0.000000 8 H 1.089846 2.144122 0.000000 9 H 2.146886 1.081659 2.483806 0.000000 10 H 2.158639 1.085216 3.096372 1.811056 0.000000 11 C 3.058161 2.904352 3.901938 3.679438 2.887978 12 C 2.723505 2.128511 3.446437 2.583924 2.334683 13 H 3.333742 3.567675 3.995309 4.340987 3.756455 14 H 3.874205 3.570093 4.820553 4.369595 3.227879 15 H 3.385526 2.377215 4.139416 2.581212 2.270549 16 H 2.756891 2.381642 3.146952 2.542519 2.980101 11 12 13 14 15 11 C 0.000000 12 C 1.381199 0.000000 13 H 1.083612 2.146501 0.000000 14 H 1.083171 2.148408 1.819125 0.000000 15 H 2.149204 1.082442 3.084626 2.494159 0.000000 16 H 2.147414 1.082997 2.487613 3.084135 1.818958 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310783 1.423423 0.511509 2 1 0 0.149961 2.488438 0.407577 3 1 0 0.012011 1.035842 1.480828 4 6 0 1.224270 0.762796 -0.284313 5 1 0 1.785557 1.308942 -1.041934 6 6 0 1.293189 -0.646974 -0.286706 7 6 0 0.452280 -1.396492 0.508201 8 1 0 1.904287 -1.132705 -1.047225 9 1 0 0.389497 -2.470553 0.396682 10 1 0 0.112310 -1.043157 1.476327 11 6 0 -1.486830 0.626910 -0.254004 12 6 0 -1.428053 -0.753039 -0.253949 13 1 0 -1.347257 1.185571 -1.171954 14 1 0 -2.040271 1.159433 0.509790 15 1 0 -1.924052 -1.332013 0.514461 16 1 0 -1.235880 -1.299546 -1.168980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3951487 3.8598903 2.4518573 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 144.0095980740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_nonminimum_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.000967 -0.001573 0.023588 Ang= 2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112854309693 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.001856429 -0.000222121 0.000091978 2 1 0.000072895 0.000084705 -0.000084261 3 1 0.000013766 0.000001022 -0.000098414 4 6 0.000789333 -0.001244878 0.000661644 5 1 0.000071639 0.000004901 -0.000058032 6 6 0.000122389 0.001245755 0.000428542 7 6 -0.001149494 -0.000338368 -0.000007581 8 1 0.000065981 0.000014473 -0.000057110 9 1 0.000065151 -0.000009600 -0.000038906 10 1 0.000031921 -0.000028884 -0.000019976 11 6 0.001096171 0.001590127 -0.000553337 12 6 0.001051340 -0.001078568 -0.000377369 13 1 -0.000060684 0.000015315 0.000084002 14 1 -0.000161369 -0.000026474 -0.000021783 15 1 -0.000087130 0.000012748 0.000006941 16 1 -0.000065480 -0.000020154 0.000043662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856429 RMS 0.000574726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028285 RMS 0.000217449 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 --- -0.07830 0.00210 0.00672 0.00731 0.00958 Eigenvalues --- 0.01174 0.01282 0.01702 0.01824 0.02021 Eigenvalues --- 0.02127 0.02460 0.02497 0.02569 0.02849 Eigenvalues --- 0.03159 0.03785 0.03838 0.04067 0.04209 Eigenvalues --- 0.04385 0.04957 0.05581 0.05838 0.08365 Eigenvalues --- 0.10719 0.10935 0.12311 0.22336 0.22430 Eigenvalues --- 0.24373 0.24701 0.26434 0.26915 0.26959 Eigenvalues --- 0.27238 0.27386 0.27733 0.39373 0.58524 Eigenvalues --- 0.58990 0.66856 Eigenvectors required to have negative eigenvalues: R4 R12 D51 D7 D47 1 0.55817 0.50517 0.16807 -0.16183 -0.16113 D25 D6 R7 D54 A7 1 0.14733 -0.14330 0.13862 0.13392 0.12970 RFO step: Lambda0=3.408371111D-05 Lambda=-1.63434326D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246058 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04486 -0.00005 0.00000 -0.00008 -0.00008 2.04477 R2 2.05195 -0.00008 0.00000 -0.00024 -0.00024 2.05171 R3 2.60770 -0.00103 0.00000 0.00029 0.00030 2.60799 R4 3.98721 0.00099 0.00000 -0.00068 -0.00069 3.98653 R5 4.29681 0.00026 0.00000 0.00523 0.00523 4.30204 R6 2.05912 0.00001 0.00000 -0.00006 -0.00006 2.05906 R7 2.66726 0.00080 0.00000 -0.00056 -0.00055 2.66671 R8 2.60534 -0.00070 0.00000 0.00136 0.00137 2.60671 R9 2.05951 0.00000 0.00000 -0.00023 -0.00023 2.05928 R10 2.04404 -0.00001 0.00000 0.00025 0.00025 2.04429 R11 2.05076 0.00000 0.00000 0.00036 0.00036 2.05113 R12 4.02230 0.00067 0.00000 -0.01749 -0.01749 4.00481 R13 4.29072 0.00016 0.00000 0.00592 0.00592 4.29664 R14 2.61009 -0.00100 0.00000 0.00099 0.00099 2.61108 R15 2.04773 -0.00008 0.00000 -0.00021 -0.00021 2.04752 R16 2.04690 -0.00012 0.00000 -0.00036 -0.00036 2.04654 R17 2.04552 -0.00004 0.00000 0.00026 0.00025 2.04577 R18 2.04657 -0.00003 0.00000 0.00028 0.00028 2.04685 A1 1.97812 0.00001 0.00000 0.00013 0.00013 1.97825 A2 2.11084 -0.00004 0.00000 -0.00026 -0.00026 2.11059 A3 1.78245 -0.00005 0.00000 -0.00148 -0.00148 1.78098 A4 2.12479 0.00008 0.00000 -0.00040 -0.00040 2.12439 A5 1.52549 -0.00017 0.00000 0.00303 0.00303 1.52852 A6 1.74571 0.00009 0.00000 -0.00010 -0.00010 1.74561 A7 1.41792 0.00018 0.00000 -0.00244 -0.00244 1.41548 A8 2.09674 0.00001 0.00000 0.00018 0.00018 2.09692 A9 2.10769 -0.00006 0.00000 -0.00125 -0.00125 2.10644 A10 2.06495 0.00004 0.00000 0.00068 0.00067 2.06563 A11 2.10858 -0.00007 0.00000 -0.00158 -0.00158 2.10701 A12 2.06430 0.00005 0.00000 0.00095 0.00095 2.06525 A13 2.09676 0.00002 0.00000 0.00013 0.00012 2.09688 A14 2.11272 -0.00001 0.00000 -0.00099 -0.00099 2.11173 A15 2.12755 0.00003 0.00000 -0.00173 -0.00176 2.12578 A16 1.73962 0.00009 0.00000 0.00317 0.00317 1.74279 A17 1.97915 0.00001 0.00000 -0.00005 -0.00005 1.97910 A18 1.78440 -0.00006 0.00000 -0.00359 -0.00359 1.78081 A19 1.51503 -0.00010 0.00000 0.00780 0.00781 1.52283 A20 1.43197 0.00010 0.00000 -0.00823 -0.00822 1.42376 A21 1.91866 0.00000 0.00000 -0.00032 -0.00032 1.91834 A22 1.57378 0.00002 0.00000 0.00173 0.00173 1.57551 A23 1.56468 -0.00015 0.00000 0.00033 0.00033 1.56501 A24 2.10556 0.00000 0.00000 -0.00063 -0.00063 2.10493 A25 2.10936 0.00005 0.00000 0.00019 0.00019 2.10955 A26 1.99291 0.00000 0.00000 -0.00026 -0.00026 1.99265 A27 1.91733 0.00002 0.00000 0.00013 0.00012 1.91745 A28 1.55971 -0.00013 0.00000 0.00267 0.00267 1.56238 A29 1.56402 0.00003 0.00000 0.00550 0.00551 1.56954 A30 2.11171 0.00004 0.00000 -0.00090 -0.00090 2.11081 A31 2.10794 -0.00001 0.00000 -0.00148 -0.00149 2.10645 A32 1.99455 0.00000 0.00000 -0.00083 -0.00085 1.99370 A33 1.38294 0.00017 0.00000 0.00019 0.00019 1.38313 A34 1.39156 0.00014 0.00000 -0.00313 -0.00313 1.38843 D1 1.38422 -0.00006 0.00000 0.00026 0.00026 1.38448 D2 -2.14613 0.00007 0.00000 -0.00117 -0.00118 -2.14731 D3 -0.39761 0.00007 0.00000 0.00056 0.00056 -0.39705 D4 -0.01704 0.00003 0.00000 0.00170 0.00170 -0.01534 D5 -2.97785 0.00010 0.00000 0.00419 0.00419 -2.97367 D6 -2.74080 -0.00012 0.00000 0.00316 0.00317 -2.73763 D7 0.58157 -0.00005 0.00000 0.00565 0.00565 0.58723 D8 1.91632 0.00001 0.00000 -0.00031 -0.00031 1.91601 D9 -1.04449 0.00008 0.00000 0.00218 0.00218 -1.04231 D10 3.09306 0.00001 0.00000 -0.00142 -0.00142 3.09164 D11 0.94803 0.00000 0.00000 -0.00141 -0.00141 0.94662 D12 -1.04487 0.00000 0.00000 -0.00114 -0.00114 -1.04602 D13 -1.21231 -0.00002 0.00000 -0.00070 -0.00070 -1.21301 D14 2.92584 -0.00002 0.00000 -0.00069 -0.00069 2.92515 D15 0.93294 -0.00002 0.00000 -0.00042 -0.00042 0.93251 D16 0.91329 0.00004 0.00000 -0.00057 -0.00057 0.91272 D17 -1.23175 0.00003 0.00000 -0.00055 -0.00056 -1.23231 D18 3.05853 0.00003 0.00000 -0.00029 -0.00029 3.05824 D19 0.87414 0.00012 0.00000 -0.00146 -0.00146 0.87268 D20 -0.00299 0.00000 0.00000 0.00091 0.00091 -0.00207 D21 2.96278 -0.00004 0.00000 -0.00229 -0.00229 2.96050 D22 -2.96702 0.00007 0.00000 0.00340 0.00340 -2.96362 D23 -0.00125 0.00002 0.00000 0.00020 0.00020 -0.00105 D24 2.96956 -0.00003 0.00000 -0.00103 -0.00103 2.96853 D25 -0.57297 0.00005 0.00000 -0.00940 -0.00939 -0.58236 D26 1.03732 -0.00001 0.00000 0.00157 0.00158 1.03890 D27 0.00705 0.00002 0.00000 0.00215 0.00215 0.00920 D28 2.74770 0.00009 0.00000 -0.00622 -0.00621 2.74149 D29 -1.92519 0.00003 0.00000 0.00475 0.00475 -1.92044 D30 2.12860 0.00001 0.00000 0.00931 0.00931 2.13791 D31 -1.38590 0.00007 0.00000 0.00136 0.00136 -1.38453 D32 0.39359 -0.00004 0.00000 0.00081 0.00082 0.39441 D33 -0.90283 0.00000 0.00000 -0.00215 -0.00216 -0.90499 D34 -3.04823 0.00001 0.00000 -0.00233 -0.00234 -3.05056 D35 1.24029 0.00000 0.00000 -0.00139 -0.00140 1.23889 D36 -3.08302 0.00000 0.00000 -0.00100 -0.00100 -3.08401 D37 1.05478 0.00001 0.00000 -0.00118 -0.00118 1.05360 D38 -0.93989 0.00000 0.00000 -0.00023 -0.00024 -0.94013 D39 1.22346 0.00001 0.00000 -0.00248 -0.00247 1.22099 D40 -0.92193 0.00002 0.00000 -0.00266 -0.00265 -0.92458 D41 -2.91660 0.00002 0.00000 -0.00172 -0.00171 -2.91831 D42 -0.87138 -0.00008 0.00000 0.00182 0.00183 -0.86955 D43 -0.00570 0.00002 0.00000 0.00134 0.00134 -0.00435 D44 1.76968 -0.00011 0.00000 0.00437 0.00436 1.77404 D45 -1.78467 -0.00002 0.00000 -0.00497 -0.00497 -1.78964 D46 1.78536 0.00005 0.00000 0.00299 0.00300 1.78835 D47 -2.72245 -0.00009 0.00000 0.00602 0.00602 -2.71644 D48 0.00638 0.00000 0.00000 -0.00332 -0.00332 0.00306 D49 -1.78712 0.00018 0.00000 0.00105 0.00105 -1.78607 D50 -0.01174 0.00005 0.00000 0.00407 0.00407 -0.00767 D51 2.71710 0.00014 0.00000 -0.00527 -0.00526 2.71183 D52 -0.40076 0.00007 0.00000 0.00066 0.00066 -0.40011 D53 1.57442 -0.00002 0.00000 0.00053 0.00053 1.57495 D54 -1.97208 0.00011 0.00000 -0.00139 -0.00139 -1.97347 D55 0.39674 -0.00004 0.00000 0.00076 0.00075 0.39749 D56 -1.57421 0.00002 0.00000 -0.00090 -0.00091 -1.57512 D57 1.95511 -0.00006 0.00000 0.00802 0.00801 1.96312 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.013663 0.001800 NO RMS Displacement 0.002460 0.001200 NO Predicted change in Energy= 8.871096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111975 -1.451597 0.517660 2 1 0 0.200112 -2.482919 0.418652 3 1 0 0.120416 -1.022998 1.487755 4 6 0 -1.105284 -0.930785 -0.286545 5 1 0 -1.578671 -1.554142 -1.044549 6 6 0 -1.370530 0.455183 -0.297369 7 6 0 -0.644426 1.317877 0.497179 8 1 0 -2.037769 0.848031 -1.064154 9 1 0 -0.730724 2.389762 0.379319 10 1 0 -0.270619 1.020183 1.471735 11 6 0 1.558535 -0.411344 -0.242338 12 6 0 1.303588 0.946630 -0.250258 13 1 0 1.507054 -0.987608 -1.158441 14 1 0 2.177545 -0.856005 0.527043 15 1 0 1.711003 1.593925 0.515897 16 1 0 1.045744 1.455362 -1.171081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082047 0.000000 3 H 1.085720 1.811271 0.000000 4 C 1.380091 2.147204 2.158467 0.000000 5 H 2.145276 2.483477 3.095412 1.089606 0.000000 6 C 2.425705 3.407646 2.755831 1.411163 2.153831 7 C 2.820268 3.894286 2.654415 2.425509 3.390904 8 H 3.391033 4.278090 3.830241 2.153692 2.445728 9 H 3.893331 4.960950 3.687817 3.407301 4.277943 10 H 2.654266 3.688130 2.080325 2.755810 3.830122 11 C 2.109580 2.563912 2.331422 2.714351 3.433889 12 C 2.888774 3.664275 2.880975 3.054287 3.897715 13 H 2.376101 2.535996 2.987703 2.754585 3.139368 14 H 2.365740 2.562975 2.276540 3.382970 4.131158 15 H 3.549431 4.348897 3.212905 3.866464 4.813239 16 H 3.555640 4.330405 3.750721 3.332120 3.995082 6 7 8 9 10 6 C 0.000000 7 C 1.379411 0.000000 8 H 1.089723 2.144742 0.000000 9 H 2.147057 1.081793 2.483731 0.000000 10 H 2.158416 1.085409 3.095672 1.811302 0.000000 11 C 3.055048 2.896572 3.898052 3.670607 2.886714 12 C 2.719310 2.119256 3.440468 2.572435 2.334266 13 H 3.332204 3.561630 3.993023 4.333473 3.756218 14 H 3.871397 3.562328 4.817107 4.360603 3.225838 15 H 3.384373 2.371624 4.135965 2.571777 2.273681 16 H 2.757193 2.378796 3.144573 2.536273 2.984404 11 12 13 14 15 11 C 0.000000 12 C 1.381722 0.000000 13 H 1.083501 2.146503 0.000000 14 H 1.082980 2.148835 1.818718 0.000000 15 H 2.149249 1.082576 3.083718 2.493982 0.000000 16 H 2.147117 1.083147 2.486176 3.083346 1.818699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344953 1.416013 0.510690 2 1 0 0.207605 2.483999 0.404076 3 1 0 0.039748 1.037771 1.481551 4 6 0 1.243319 0.733552 -0.284192 5 1 0 1.817136 1.265547 -1.042451 6 6 0 1.276645 -0.677216 -0.285795 7 6 0 0.413934 -1.403411 0.508652 8 1 0 1.874280 -1.179511 -1.046076 9 1 0 0.323101 -2.475601 0.397153 10 1 0 0.088887 -1.041972 1.479126 11 6 0 -1.469881 0.660296 -0.254553 12 6 0 -1.442118 -0.721146 -0.253470 13 1 0 -1.319081 1.214328 -1.173402 14 1 0 -2.011424 1.205768 0.508360 15 1 0 -1.954853 -1.287567 0.513499 16 1 0 -1.266516 -1.271290 -1.169829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997042 3.8665260 2.4559317 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 144.0507880085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_nonminimum_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000447 0.000215 0.011927 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861764018 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101351 -0.000050086 0.000040566 2 1 0.000006815 0.000014526 -0.000015624 3 1 0.000006801 -0.000005766 -0.000013268 4 6 0.000021697 0.000100300 -0.000008084 5 1 -0.000010014 -0.000004500 0.000010399 6 6 -0.000056047 -0.000187625 -0.000124432 7 6 0.000274193 0.000074953 -0.000015088 8 1 -0.000016541 -0.000005069 0.000013313 9 1 -0.000052687 0.000021884 0.000037856 10 1 -0.000011054 0.000005073 0.000030734 11 6 0.000141293 -0.000080218 -0.000028496 12 6 -0.000252678 0.000091091 0.000078583 13 1 -0.000010353 -0.000007275 0.000011700 14 1 -0.000013195 0.000004589 0.000006152 15 1 0.000070692 0.000023472 0.000004059 16 1 0.000002430 0.000004651 -0.000028369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274193 RMS 0.000076319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173181 RMS 0.000027308 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 --- -0.07955 0.00182 0.00565 0.00677 0.00878 Eigenvalues --- 0.01152 0.01223 0.01704 0.01815 0.02016 Eigenvalues --- 0.02190 0.02438 0.02521 0.02574 0.02830 Eigenvalues --- 0.03154 0.03782 0.03838 0.04065 0.04247 Eigenvalues --- 0.04385 0.04949 0.05578 0.05831 0.08383 Eigenvalues --- 0.10721 0.10934 0.12311 0.22335 0.22429 Eigenvalues --- 0.24372 0.24695 0.26435 0.26915 0.26959 Eigenvalues --- 0.27239 0.27384 0.27731 0.39501 0.58495 Eigenvalues --- 0.58984 0.66907 Eigenvectors required to have negative eigenvalues: R4 R12 D51 D47 D7 1 0.54370 0.52155 0.16565 -0.16204 -0.15969 D25 R7 D6 D28 D54 1 0.15068 0.13982 -0.13967 0.13148 0.12939 RFO step: Lambda0=9.395170097D-08 Lambda=-3.35863658D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227442 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04477 -0.00001 0.00000 -0.00025 -0.00025 2.04452 R2 2.05171 -0.00001 0.00000 -0.00031 -0.00030 2.05141 R3 2.60799 -0.00001 0.00000 -0.00065 -0.00065 2.60734 R4 3.98653 0.00003 0.00000 0.01002 0.01001 3.99654 R5 4.30204 0.00002 0.00000 -0.00115 -0.00115 4.30088 R6 2.05906 0.00000 0.00000 0.00012 0.00012 2.05917 R7 2.66671 -0.00008 0.00000 -0.00004 -0.00004 2.66668 R8 2.60671 0.00017 0.00000 0.00067 0.00067 2.60738 R9 2.05928 0.00000 0.00000 -0.00011 -0.00011 2.05916 R10 2.04429 0.00002 0.00000 0.00026 0.00026 2.04456 R11 2.05113 0.00002 0.00000 0.00029 0.00029 2.05142 R12 4.00481 -0.00010 0.00000 -0.00934 -0.00935 3.99547 R13 4.29664 -0.00002 0.00000 0.00364 0.00364 4.30028 R14 2.61108 0.00012 0.00000 0.00001 0.00000 2.61108 R15 2.04752 -0.00001 0.00000 -0.00034 -0.00034 2.04718 R16 2.04654 -0.00001 0.00000 -0.00037 -0.00037 2.04616 R17 2.04577 0.00004 0.00000 0.00043 0.00043 2.04621 R18 2.04685 0.00003 0.00000 0.00036 0.00036 2.04721 A1 1.97825 0.00000 0.00000 0.00041 0.00041 1.97866 A2 2.11059 0.00000 0.00000 0.00056 0.00056 2.11114 A3 1.78098 0.00000 0.00000 0.00001 0.00002 1.78099 A4 2.12439 0.00001 0.00000 0.00076 0.00075 2.12514 A5 1.52852 -0.00001 0.00000 -0.00281 -0.00281 1.52571 A6 1.74561 0.00000 0.00000 -0.00157 -0.00157 1.74404 A7 1.41548 0.00001 0.00000 0.00409 0.00409 1.41957 A8 2.09692 -0.00001 0.00000 -0.00004 -0.00004 2.09688 A9 2.10644 0.00002 0.00000 0.00033 0.00034 2.10677 A10 2.06563 -0.00001 0.00000 -0.00018 -0.00018 2.06545 A11 2.10701 0.00000 0.00000 -0.00028 -0.00028 2.10673 A12 2.06525 0.00000 0.00000 0.00022 0.00022 2.06547 A13 2.09688 0.00000 0.00000 0.00001 0.00001 2.09689 A14 2.11173 0.00000 0.00000 -0.00065 -0.00066 2.11107 A15 2.12578 -0.00001 0.00000 -0.00070 -0.00070 2.12508 A16 1.74279 -0.00001 0.00000 0.00153 0.00153 1.74432 A17 1.97910 -0.00001 0.00000 -0.00051 -0.00051 1.97859 A18 1.78081 0.00003 0.00000 0.00023 0.00023 1.78105 A19 1.52283 0.00002 0.00000 0.00306 0.00306 1.52589 A20 1.42376 -0.00002 0.00000 -0.00431 -0.00431 1.41945 A21 1.91834 -0.00002 0.00000 -0.00053 -0.00053 1.91781 A22 1.57551 -0.00001 0.00000 -0.00328 -0.00328 1.57224 A23 1.56501 0.00001 0.00000 -0.00103 -0.00103 1.56397 A24 2.10493 0.00001 0.00000 0.00076 0.00075 2.10569 A25 2.10955 0.00000 0.00000 0.00074 0.00074 2.11029 A26 1.99265 0.00000 0.00000 0.00047 0.00047 1.99312 A27 1.91745 0.00001 0.00000 0.00051 0.00051 1.91795 A28 1.56238 0.00002 0.00000 0.00168 0.00168 1.56406 A29 1.56954 0.00000 0.00000 0.00304 0.00305 1.57258 A30 2.11081 0.00000 0.00000 -0.00062 -0.00062 2.11019 A31 2.10645 -0.00001 0.00000 -0.00084 -0.00084 2.10561 A32 1.99370 0.00000 0.00000 -0.00063 -0.00064 1.99306 A33 1.38313 -0.00001 0.00000 0.00237 0.00237 1.38549 A34 1.38843 -0.00002 0.00000 -0.00297 -0.00297 1.38546 D1 1.38448 0.00000 0.00000 0.00021 0.00021 1.38470 D2 -2.14731 0.00002 0.00000 0.00493 0.00493 -2.14238 D3 -0.39705 0.00001 0.00000 0.00139 0.00139 -0.39566 D4 -0.01534 0.00002 0.00000 0.00328 0.00329 -0.01206 D5 -2.97367 0.00001 0.00000 0.00257 0.00257 -2.97109 D6 -2.73763 0.00000 0.00000 -0.00176 -0.00176 -2.73940 D7 0.58723 -0.00001 0.00000 -0.00247 -0.00247 0.58475 D8 1.91601 0.00002 0.00000 0.00242 0.00243 1.91844 D9 -1.04231 0.00000 0.00000 0.00171 0.00172 -1.04060 D10 3.09164 -0.00001 0.00000 -0.00379 -0.00379 3.08785 D11 0.94662 0.00000 0.00000 -0.00306 -0.00306 0.94355 D12 -1.04602 0.00000 0.00000 -0.00355 -0.00355 -1.04957 D13 -1.21301 -0.00001 0.00000 -0.00397 -0.00397 -1.21698 D14 2.92515 0.00000 0.00000 -0.00324 -0.00324 2.92190 D15 0.93251 0.00000 0.00000 -0.00373 -0.00373 0.92879 D16 0.91272 0.00000 0.00000 -0.00380 -0.00380 0.90892 D17 -1.23231 0.00000 0.00000 -0.00307 -0.00307 -1.23538 D18 3.05824 0.00000 0.00000 -0.00356 -0.00356 3.05469 D19 0.87268 0.00000 0.00000 -0.00143 -0.00144 0.87124 D20 -0.00207 0.00001 0.00000 0.00220 0.00220 0.00012 D21 2.96050 0.00003 0.00000 0.00184 0.00184 2.96233 D22 -2.96362 -0.00001 0.00000 0.00149 0.00149 -2.96213 D23 -0.00105 0.00001 0.00000 0.00113 0.00113 0.00008 D24 2.96853 0.00004 0.00000 0.00286 0.00286 2.97139 D25 -0.58236 0.00000 0.00000 -0.00272 -0.00272 -0.58508 D26 1.03890 0.00001 0.00000 0.00176 0.00175 1.04065 D27 0.00920 0.00002 0.00000 0.00320 0.00320 0.01240 D28 2.74149 -0.00002 0.00000 -0.00238 -0.00237 2.73912 D29 -1.92044 0.00000 0.00000 0.00210 0.00210 -1.91834 D30 2.13791 0.00001 0.00000 0.00493 0.00493 2.14283 D31 -1.38453 -0.00003 0.00000 -0.00029 -0.00029 -1.38482 D32 0.39441 0.00001 0.00000 0.00126 0.00127 0.39567 D33 -0.90499 0.00001 0.00000 -0.00376 -0.00376 -0.90875 D34 -3.05056 0.00001 0.00000 -0.00391 -0.00391 -3.05448 D35 1.23889 0.00001 0.00000 -0.00324 -0.00325 1.23565 D36 -3.08401 0.00000 0.00000 -0.00372 -0.00372 -3.08773 D37 1.05360 0.00000 0.00000 -0.00387 -0.00387 1.04973 D38 -0.94013 0.00000 0.00000 -0.00320 -0.00320 -0.94333 D39 1.22099 0.00001 0.00000 -0.00385 -0.00385 1.21714 D40 -0.92458 0.00000 0.00000 -0.00401 -0.00401 -0.92859 D41 -2.91831 0.00000 0.00000 -0.00334 -0.00334 -2.92165 D42 -0.86955 0.00002 0.00000 -0.00141 -0.00140 -0.87095 D43 -0.00435 0.00002 0.00000 0.00424 0.00424 -0.00011 D44 1.77404 0.00004 0.00000 0.00642 0.00641 1.78045 D45 -1.78964 0.00001 0.00000 0.00046 0.00046 -1.78918 D46 1.78835 -0.00001 0.00000 0.00011 0.00011 1.78846 D47 -2.71644 0.00002 0.00000 0.00228 0.00228 -2.71416 D48 0.00306 -0.00001 0.00000 -0.00368 -0.00368 -0.00061 D49 -1.78607 0.00001 0.00000 0.00555 0.00555 -1.78052 D50 -0.00767 0.00004 0.00000 0.00772 0.00772 0.00005 D51 2.71183 0.00001 0.00000 0.00176 0.00176 2.71360 D52 -0.40011 0.00000 0.00000 0.00136 0.00136 -0.39875 D53 1.57495 -0.00001 0.00000 0.00025 0.00024 1.57520 D54 -1.97347 0.00001 0.00000 0.00542 0.00542 -1.96806 D55 0.39749 0.00001 0.00000 0.00126 0.00126 0.39875 D56 -1.57512 -0.00001 0.00000 -0.00028 -0.00028 -1.57540 D57 1.96312 0.00002 0.00000 0.00537 0.00536 1.96848 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007615 0.001800 NO RMS Displacement 0.002275 0.001200 NO Predicted change in Energy=-1.632259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114661 -1.454094 0.517887 2 1 0 0.197998 -2.484951 0.417310 3 1 0 0.119406 -1.025789 1.487528 4 6 0 -1.106081 -0.931342 -0.286798 5 1 0 -1.580052 -1.553698 -1.045349 6 6 0 -1.369583 0.454943 -0.297213 7 6 0 -0.641164 1.316566 0.496996 8 1 0 -2.036793 0.848951 -1.063340 9 1 0 -0.728467 2.388688 0.380761 10 1 0 -0.269122 1.018131 1.472172 11 6 0 1.559910 -0.409004 -0.241265 12 6 0 1.301722 0.948347 -0.251280 13 1 0 1.508493 -0.987667 -1.155647 14 1 0 2.176935 -0.852163 0.530299 15 1 0 1.710970 1.597955 0.512261 16 1 0 1.044488 1.454681 -1.173817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081914 0.000000 3 H 1.085558 1.811269 0.000000 4 C 1.379746 2.147112 2.158464 0.000000 5 H 2.144994 2.483558 3.095531 1.089668 0.000000 6 C 2.425621 3.407466 2.755894 1.411144 2.153751 7 C 2.820319 3.893851 2.654477 2.425607 3.390982 8 H 3.391001 4.278027 3.830244 2.153761 2.445743 9 H 3.893910 4.961051 3.688153 3.407466 4.278013 10 H 2.654508 3.688158 2.080576 2.755887 3.830242 11 C 2.114879 2.568673 2.333281 2.717060 3.437476 12 C 2.893006 3.667799 2.884187 3.054833 3.898128 13 H 2.377583 2.536425 2.986200 2.755734 3.141921 14 H 2.369364 2.568064 2.275930 3.384096 4.133977 15 H 3.556397 4.355252 3.219977 3.869316 4.815588 16 H 3.558997 4.332312 3.753833 3.332394 3.994378 6 7 8 9 10 6 C 0.000000 7 C 1.379767 0.000000 8 H 1.089662 2.145015 0.000000 9 H 2.147103 1.081932 2.483533 0.000000 10 H 2.158452 1.085563 3.095497 1.811243 0.000000 11 C 3.054744 2.892637 3.898016 3.667515 2.884083 12 C 2.716879 2.114311 3.437296 2.568215 2.332961 13 H 3.331869 3.558335 3.993838 4.331780 3.753474 14 H 3.869249 3.556146 4.815493 4.355093 3.219987 15 H 3.384011 2.368955 4.133915 2.567763 2.275608 16 H 2.756020 2.377417 3.142197 2.536228 2.986202 11 12 13 14 15 11 C 0.000000 12 C 1.381724 0.000000 13 H 1.083323 2.146808 0.000000 14 H 1.082784 2.149115 1.818678 0.000000 15 H 2.149070 1.082806 3.083561 2.494098 0.000000 16 H 2.146773 1.083337 2.486100 3.083501 1.818677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381415 1.409800 0.509699 2 1 0 0.268680 2.480278 0.400591 3 1 0 0.065788 1.040310 1.480417 4 6 0 1.261192 0.704078 -0.285065 5 1 0 1.847789 1.220625 -1.044314 6 6 0 1.259425 -0.707064 -0.285048 7 6 0 0.377747 -1.410517 0.509656 8 1 0 1.844774 -1.225117 -1.044225 9 1 0 0.262557 -2.480769 0.400717 10 1 0 0.063205 -1.040264 1.480441 11 6 0 -1.455667 0.692501 -0.254059 12 6 0 -1.457216 -0.689222 -0.253858 13 1 0 -1.291459 1.244404 -1.171679 14 1 0 -1.982515 1.249434 0.510583 15 1 0 -1.985395 -1.244662 0.510983 16 1 0 -1.294801 -1.241694 -1.171472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994768 3.8661477 2.4557194 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 144.0476659390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_nonminimum_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.000466 -0.000012 0.011788 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860225202 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 0.000069148 -0.000006479 0.000008497 2 1 -0.000008734 -0.000008542 0.000008766 3 1 0.000014267 0.000002352 -0.000006769 4 6 -0.000029172 0.000088587 -0.000046488 5 1 -0.000008492 -0.000000866 0.000006317 6 6 0.000007881 -0.000101604 -0.000048645 7 6 0.000042393 0.000044213 0.000020239 8 1 -0.000007090 -0.000002053 0.000005181 9 1 -0.000005927 0.000002781 0.000004206 10 1 0.000014502 -0.000000619 -0.000001023 11 6 -0.000030458 -0.000103971 0.000022678 12 6 -0.000035787 0.000088223 0.000014440 13 1 -0.000004768 -0.000005923 -0.000005203 14 1 -0.000003400 0.000006274 0.000011885 15 1 0.000007110 -0.000005439 0.000007208 16 1 -0.000021473 0.000003063 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103971 RMS 0.000034163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084958 RMS 0.000014736 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 --- -0.07625 0.00178 0.00588 0.00657 0.00887 Eigenvalues --- 0.01144 0.01199 0.01703 0.01808 0.02017 Eigenvalues --- 0.02184 0.02430 0.02502 0.02584 0.02828 Eigenvalues --- 0.03152 0.03782 0.03830 0.04063 0.04237 Eigenvalues --- 0.04384 0.04934 0.05574 0.05764 0.08369 Eigenvalues --- 0.10724 0.10934 0.12310 0.22335 0.22428 Eigenvalues --- 0.24372 0.24692 0.26435 0.26915 0.26959 Eigenvalues --- 0.27240 0.27384 0.27731 0.39564 0.58496 Eigenvalues --- 0.58986 0.66938 Eigenvectors required to have negative eigenvalues: R4 R12 D51 D47 D7 1 -0.53495 -0.53090 -0.16365 0.16342 0.16038 D25 D6 R7 D28 R14 1 -0.15596 0.13686 -0.13536 -0.13167 0.12527 RFO step: Lambda0=6.902660168D-08 Lambda=-1.49747274D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017143 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.60734 0.00005 0.00000 0.00002 0.00002 2.60737 R4 3.99654 -0.00004 0.00000 -0.00028 -0.00028 3.99626 R5 4.30088 -0.00002 0.00000 -0.00090 -0.00090 4.29998 R6 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66668 -0.00006 0.00000 -0.00006 -0.00006 2.66661 R8 2.60738 0.00006 0.00000 -0.00001 -0.00001 2.60737 R9 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R10 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04454 R11 2.05142 0.00001 0.00000 -0.00001 -0.00001 2.05141 R12 3.99547 -0.00004 0.00000 0.00072 0.00072 3.99619 R13 4.30028 -0.00001 0.00000 -0.00046 -0.00046 4.29981 R14 2.61108 0.00008 0.00000 0.00004 0.00004 2.61112 R15 2.04718 0.00001 0.00000 0.00002 0.00002 2.04720 R16 2.04616 0.00001 0.00000 0.00003 0.00003 2.04619 R17 2.04621 0.00001 0.00000 -0.00001 -0.00001 2.04620 R18 2.04721 0.00001 0.00000 -0.00001 -0.00001 2.04720 A1 1.97866 0.00000 0.00000 -0.00006 -0.00006 1.97861 A2 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11112 A3 1.78099 0.00001 0.00000 0.00034 0.00034 1.78133 A4 2.12514 0.00000 0.00000 0.00007 0.00007 2.12521 A5 1.52571 0.00000 0.00000 -0.00029 -0.00029 1.52542 A6 1.74404 -0.00001 0.00000 -0.00003 -0.00003 1.74401 A7 1.41957 0.00000 0.00000 0.00031 0.00031 1.41988 A8 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A9 2.10677 0.00001 0.00000 0.00007 0.00007 2.10684 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10673 0.00001 0.00000 0.00011 0.00011 2.10684 A12 2.06547 -0.00001 0.00000 -0.00002 -0.00002 2.06544 A13 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A14 2.11107 0.00000 0.00000 0.00005 0.00005 2.11112 A15 2.12508 0.00000 0.00000 0.00013 0.00013 2.12521 A16 1.74432 -0.00001 0.00000 -0.00027 -0.00027 1.74405 A17 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A18 1.78105 0.00001 0.00000 0.00026 0.00026 1.78131 A19 1.52589 0.00000 0.00000 -0.00049 -0.00049 1.52541 A20 1.41945 0.00000 0.00000 0.00049 0.00049 1.41995 A21 1.91781 0.00000 0.00000 0.00009 0.00009 1.91790 A22 1.57224 -0.00001 0.00000 -0.00010 -0.00010 1.57214 A23 1.56397 0.00001 0.00000 0.00002 0.00002 1.56399 A24 2.10569 0.00000 0.00000 0.00004 0.00004 2.10573 A25 2.11029 0.00000 0.00000 -0.00014 -0.00014 2.11015 A26 1.99312 0.00000 0.00000 0.00010 0.00010 1.99322 A27 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91791 A28 1.56406 0.00001 0.00000 -0.00005 -0.00005 1.56402 A29 1.57258 -0.00001 0.00000 -0.00047 -0.00047 1.57211 A30 2.11019 0.00000 0.00000 -0.00005 -0.00005 2.11013 A31 2.10561 0.00000 0.00000 0.00013 0.00013 2.10574 A32 1.99306 0.00000 0.00000 0.00016 0.00016 1.99322 A33 1.38549 -0.00001 0.00000 0.00000 0.00000 1.38550 A34 1.38546 -0.00001 0.00000 0.00007 0.00007 1.38553 D1 1.38470 0.00001 0.00000 0.00022 0.00022 1.38492 D2 -2.14238 0.00001 0.00000 0.00019 0.00019 -2.14219 D3 -0.39566 0.00000 0.00000 -0.00002 -0.00002 -0.39568 D4 -0.01206 0.00000 0.00000 -0.00015 -0.00015 -0.01220 D5 -2.97109 -0.00001 0.00000 -0.00045 -0.00045 -2.97155 D6 -2.73940 0.00000 0.00000 -0.00011 -0.00011 -2.73950 D7 0.58475 -0.00001 0.00000 -0.00041 -0.00041 0.58434 D8 1.91844 0.00000 0.00000 0.00025 0.00025 1.91869 D9 -1.04060 -0.00001 0.00000 -0.00006 -0.00006 -1.04066 D10 3.08785 0.00000 0.00000 0.00006 0.00006 3.08791 D11 0.94355 0.00000 0.00000 0.00004 0.00004 0.94359 D12 -1.04957 0.00000 0.00000 -0.00006 -0.00006 -1.04963 D13 -1.21698 0.00000 0.00000 -0.00005 -0.00005 -1.21703 D14 2.92190 0.00000 0.00000 -0.00007 -0.00007 2.92183 D15 0.92879 0.00000 0.00000 -0.00017 -0.00017 0.92861 D16 0.90892 0.00000 0.00000 -0.00003 -0.00003 0.90889 D17 -1.23538 0.00000 0.00000 -0.00006 -0.00006 -1.23544 D18 3.05469 0.00000 0.00000 -0.00016 -0.00016 3.05453 D19 0.87124 -0.00001 0.00000 -0.00006 -0.00006 0.87118 D20 0.00012 0.00000 0.00000 -0.00015 -0.00015 -0.00003 D21 2.96233 0.00001 0.00000 0.00019 0.00019 2.96253 D22 -2.96213 -0.00001 0.00000 -0.00045 -0.00045 -2.96258 D23 0.00008 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D24 2.97139 0.00001 0.00000 0.00018 0.00018 2.97157 D25 -0.58508 0.00001 0.00000 0.00075 0.00075 -0.58433 D26 1.04065 0.00001 0.00000 0.00003 0.00003 1.04068 D27 0.01240 0.00000 0.00000 -0.00017 -0.00017 0.01223 D28 2.73912 0.00000 0.00000 0.00040 0.00040 2.73952 D29 -1.91834 0.00000 0.00000 -0.00033 -0.00033 -1.91866 D30 2.14283 -0.00001 0.00000 -0.00065 -0.00065 2.14218 D31 -1.38482 -0.00001 0.00000 -0.00011 -0.00011 -1.38493 D32 0.39567 0.00000 0.00000 -0.00003 -0.00003 0.39564 D33 -0.90875 0.00000 0.00000 0.00002 0.00002 -0.90873 D34 -3.05448 0.00000 0.00000 0.00011 0.00011 -3.05437 D35 1.23565 0.00000 0.00000 -0.00005 -0.00005 1.23560 D36 -3.08773 0.00000 0.00000 -0.00002 -0.00002 -3.08776 D37 1.04973 0.00000 0.00000 0.00006 0.00006 1.04979 D38 -0.94333 0.00000 0.00000 -0.00010 -0.00010 -0.94343 D39 1.21714 0.00000 0.00000 0.00006 0.00006 1.21719 D40 -0.92859 0.00000 0.00000 0.00014 0.00014 -0.92844 D41 -2.92165 0.00000 0.00000 -0.00002 -0.00002 -2.92167 D42 -0.87095 0.00001 0.00000 -0.00008 -0.00008 -0.87103 D43 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D44 1.78045 0.00001 0.00000 -0.00011 -0.00011 1.78035 D45 -1.78918 0.00001 0.00000 0.00058 0.00058 -1.78860 D46 1.78846 -0.00001 0.00000 -0.00003 -0.00003 1.78843 D47 -2.71416 0.00000 0.00000 -0.00015 -0.00015 -2.71431 D48 -0.00061 0.00001 0.00000 0.00054 0.00054 -0.00007 D49 -1.78052 -0.00001 0.00000 0.00000 0.00000 -1.78052 D50 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D51 2.71360 0.00001 0.00000 0.00057 0.00057 2.71416 D52 -0.39875 0.00000 0.00000 -0.00003 -0.00003 -0.39878 D53 1.57520 0.00000 0.00000 0.00005 0.00005 1.57525 D54 -1.96806 0.00000 0.00000 0.00007 0.00007 -1.96798 D55 0.39875 0.00000 0.00000 -0.00002 -0.00002 0.39873 D56 -1.57540 0.00000 0.00000 0.00008 0.00008 -1.57531 D57 1.96848 0.00000 0.00000 -0.00056 -0.00056 1.96792 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-4.036006D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.1149 -DE/DX = 0.0 ! ! R5 R(3,14) 2.2759 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.3798 -DE/DX = 0.0001 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,12) 2.1143 -DE/DX = 0.0 ! ! R13 R(10,15) 2.2756 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3817 -DE/DX = 0.0001 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3691 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9595 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0432 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7615 -DE/DX = 0.0 ! ! A5 A(3,1,11) 87.4168 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9262 -DE/DX = 0.0 ! ! A7 A(1,3,14) 81.3354 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1421 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7092 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3413 -DE/DX = 0.0 ! ! A11 A(4,6,7) 120.7065 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.3426 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.143 -DE/DX = 0.0 ! ! A14 A(6,7,9) 120.9553 -DE/DX = 0.0 ! ! A15 A(6,7,10) 121.7581 -DE/DX = 0.0 ! ! A16 A(6,7,12) 99.9423 -DE/DX = 0.0 ! ! A17 A(9,7,10) 113.3647 -DE/DX = 0.0 ! ! A18 A(9,7,12) 102.0465 -DE/DX = 0.0 ! ! A19 A(10,7,12) 87.4273 -DE/DX = 0.0 ! ! A20 A(7,10,15) 81.3286 -DE/DX = 0.0 ! ! A21 A(1,11,12) 109.8823 -DE/DX = 0.0 ! ! A22 A(1,11,13) 90.0825 -DE/DX = 0.0 ! ! A23 A(1,11,14) 89.6091 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.647 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9109 -DE/DX = 0.0 ! ! A26 A(13,11,14) 114.1972 -DE/DX = 0.0 ! ! A27 A(7,12,11) 109.8907 -DE/DX = 0.0 ! ! A28 A(7,12,15) 89.6142 -DE/DX = 0.0 ! ! A29 A(7,12,16) 90.1024 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.9048 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.6425 -DE/DX = 0.0 ! ! A32 A(15,12,16) 114.1942 -DE/DX = 0.0 ! ! A33 A(3,14,11) 79.383 -DE/DX = 0.0 ! ! A34 A(10,15,12) 79.3808 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) 79.3373 -DE/DX = 0.0 ! ! D2 D(4,1,3,14) -122.7493 -DE/DX = 0.0 ! ! D3 D(11,1,3,14) -22.6697 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -0.6908 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -170.2311 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -156.9559 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 33.5038 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) 109.9185 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) -59.6218 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 176.9209 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 54.0615 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -60.1357 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -69.7279 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 167.4128 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 53.2156 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 52.0773 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -70.782 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) 175.0208 -DE/DX = 0.0 ! ! D19 D(1,3,14,11) 49.9184 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 0.0071 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) 169.7292 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -169.7176 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 0.0045 -DE/DX = 0.0 ! ! D24 D(4,6,7,9) 170.248 -DE/DX = 0.0 ! ! D25 D(4,6,7,10) -33.5227 -DE/DX = 0.0 ! ! D26 D(4,6,7,12) 59.6251 -DE/DX = 0.0 ! ! D27 D(8,6,7,9) 0.7104 -DE/DX = 0.0 ! ! D28 D(8,6,7,10) 156.9397 -DE/DX = 0.0 ! ! D29 D(8,6,7,12) -109.9125 -DE/DX = 0.0 ! ! D30 D(6,7,10,15) 122.7753 -DE/DX = 0.0 ! ! D31 D(9,7,10,15) -79.3444 -DE/DX = 0.0 ! ! D32 D(12,7,10,15) 22.6705 -DE/DX = 0.0 ! ! D33 D(6,7,12,11) -52.0676 -DE/DX = 0.0 ! ! D34 D(6,7,12,15) -175.0085 -DE/DX = 0.0 ! ! D35 D(6,7,12,16) 70.7974 -DE/DX = 0.0 ! ! D36 D(9,7,12,11) -176.914 -DE/DX = 0.0 ! ! D37 D(9,7,12,15) 60.1451 -DE/DX = 0.0 ! ! D38 D(9,7,12,16) -54.049 -DE/DX = 0.0 ! ! D39 D(10,7,12,11) 69.7369 -DE/DX = 0.0 ! ! D40 D(10,7,12,15) -53.204 -DE/DX = 0.0 ! ! D41 D(10,7,12,16) -167.3981 -DE/DX = 0.0 ! ! D42 D(7,10,15,12) -49.9018 -DE/DX = 0.0 ! ! D43 D(1,11,12,7) -0.0064 -DE/DX = 0.0 ! ! D44 D(1,11,12,15) 102.0126 -DE/DX = 0.0 ! ! D45 D(1,11,12,16) -102.5127 -DE/DX = 0.0 ! ! D46 D(13,11,12,7) 102.4711 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) -155.5099 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) -0.0351 -DE/DX = 0.0 ! ! D49 D(14,11,12,7) -102.0162 -DE/DX = 0.0 ! ! D50 D(14,11,12,15) 0.0028 -DE/DX = 0.0 ! ! D51 D(14,11,12,16) 155.4776 -DE/DX = 0.0 ! ! D52 D(1,11,14,3) -22.8465 -DE/DX = 0.0 ! ! D53 D(12,11,14,3) 90.252 -DE/DX = 0.0 ! ! D54 D(13,11,14,3) -112.7613 -DE/DX = 0.0 ! ! D55 D(7,12,15,10) 22.8468 -DE/DX = 0.0 ! ! D56 D(11,12,15,10) -90.2636 -DE/DX = 0.0 ! ! D57 D(16,12,15,10) 112.7857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114661 -1.454094 0.517887 2 1 0 0.197998 -2.484951 0.417310 3 1 0 0.119406 -1.025789 1.487528 4 6 0 -1.106081 -0.931342 -0.286798 5 1 0 -1.580052 -1.553698 -1.045349 6 6 0 -1.369583 0.454943 -0.297213 7 6 0 -0.641164 1.316566 0.496996 8 1 0 -2.036793 0.848951 -1.063340 9 1 0 -0.728467 2.388688 0.380761 10 1 0 -0.269122 1.018131 1.472172 11 6 0 1.559910 -0.409004 -0.241265 12 6 0 1.301722 0.948347 -0.251280 13 1 0 1.508493 -0.987667 -1.155647 14 1 0 2.176935 -0.852163 0.530299 15 1 0 1.710970 1.597955 0.512261 16 1 0 1.044488 1.454681 -1.173817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081914 0.000000 3 H 1.085558 1.811269 0.000000 4 C 1.379746 2.147112 2.158464 0.000000 5 H 2.144994 2.483558 3.095531 1.089668 0.000000 6 C 2.425621 3.407466 2.755894 1.411144 2.153751 7 C 2.820319 3.893851 2.654477 2.425607 3.390982 8 H 3.391001 4.278027 3.830244 2.153761 2.445743 9 H 3.893910 4.961051 3.688153 3.407466 4.278013 10 H 2.654508 3.688158 2.080576 2.755887 3.830242 11 C 2.114879 2.568673 2.333281 2.717060 3.437476 12 C 2.893006 3.667799 2.884187 3.054833 3.898128 13 H 2.377583 2.536425 2.986200 2.755734 3.141921 14 H 2.369364 2.568064 2.275930 3.384096 4.133977 15 H 3.556397 4.355252 3.219977 3.869316 4.815588 16 H 3.558997 4.332312 3.753833 3.332394 3.994378 6 7 8 9 10 6 C 0.000000 7 C 1.379767 0.000000 8 H 1.089662 2.145015 0.000000 9 H 2.147103 1.081932 2.483533 0.000000 10 H 2.158452 1.085563 3.095497 1.811243 0.000000 11 C 3.054744 2.892637 3.898016 3.667515 2.884083 12 C 2.716879 2.114311 3.437296 2.568215 2.332961 13 H 3.331869 3.558335 3.993838 4.331780 3.753474 14 H 3.869249 3.556146 4.815493 4.355093 3.219987 15 H 3.384011 2.368955 4.133915 2.567763 2.275608 16 H 2.756020 2.377417 3.142197 2.536228 2.986202 11 12 13 14 15 11 C 0.000000 12 C 1.381724 0.000000 13 H 1.083323 2.146808 0.000000 14 H 1.082784 2.149115 1.818678 0.000000 15 H 2.149070 1.082806 3.083561 2.494098 0.000000 16 H 2.146773 1.083337 2.486100 3.083501 1.818677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381415 1.409800 0.509699 2 1 0 0.268680 2.480278 0.400591 3 1 0 0.065788 1.040310 1.480417 4 6 0 1.261192 0.704078 -0.285065 5 1 0 1.847789 1.220625 -1.044314 6 6 0 1.259425 -0.707064 -0.285048 7 6 0 0.377747 -1.410517 0.509656 8 1 0 1.844774 -1.225117 -1.044225 9 1 0 0.262557 -2.480769 0.400717 10 1 0 0.063205 -1.040264 1.480441 11 6 0 -1.455667 0.692501 -0.254059 12 6 0 -1.457216 -0.689222 -0.253858 13 1 0 -1.291459 1.244404 -1.171679 14 1 0 -1.982515 1.249434 0.510583 15 1 0 -1.985395 -1.244662 0.510983 16 1 0 -1.294801 -1.241694 -1.171472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994768 3.8661477 2.4557194 ********************************************************************** 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 -0.95269 -0.92621 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51236 Alpha occ. eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01734 0.03065 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95269 -0.92621 -0.80595 -0.75185 1 1 C 1S 0.34932 -0.08962 -0.47054 0.36870 0.04126 2 1PX 0.04136 -0.11779 -0.05599 -0.05835 0.16474 3 1PY -0.09850 0.03997 -0.01108 0.08503 -0.02330 4 1PZ -0.05785 0.03549 0.05756 0.12102 -0.05070 5 2 H 1S 0.12144 -0.01641 -0.22680 0.21652 -0.00743 6 3 H 1S 0.16150 -0.00791 -0.17524 0.23630 -0.03398 7 4 C 1S 0.42073 -0.30416 -0.28772 -0.26960 0.18327 8 1PX -0.08928 -0.01567 0.08288 -0.14963 0.01621 9 1PY -0.06840 0.06934 -0.20477 0.20417 0.12107 10 1PZ 0.05899 -0.01166 -0.06468 0.17740 0.00864 11 5 H 1S 0.13871 -0.12368 -0.13514 -0.18305 0.11916 12 6 C 1S 0.42076 -0.30387 0.28795 -0.26971 -0.18314 13 1PX -0.08913 -0.01594 -0.08338 -0.15014 -0.01579 14 1PY 0.06861 -0.06951 -0.20451 -0.20371 0.12121 15 1PZ 0.05899 -0.01159 0.06469 0.17738 -0.00878 16 7 C 1S 0.34942 -0.08908 0.47061 0.36861 -0.04145 17 1PX 0.04160 -0.11790 0.05608 -0.05861 -0.16484 18 1PY 0.09839 -0.03967 -0.01122 -0.08489 -0.02287 19 1PZ -0.05784 0.03542 -0.05756 0.12107 0.05061 20 8 H 1S 0.13872 -0.12355 0.13524 -0.18311 -0.11904 21 9 H 1S 0.12148 -0.01617 0.22682 0.21649 0.00733 22 10 H 1S 0.16154 -0.00770 0.17524 0.23629 0.03383 23 11 C 1S 0.27704 0.50610 -0.11967 -0.12807 -0.40899 24 1PX 0.04584 -0.04504 -0.03287 0.05748 0.03661 25 1PY -0.06293 -0.14402 -0.08504 0.08301 -0.27850 26 1PZ 0.01256 -0.00511 -0.01091 0.06219 0.00323 27 12 C 1S 0.27709 0.50625 0.11906 -0.12785 0.40900 28 1PX 0.04600 -0.04471 0.03277 0.05731 -0.03735 29 1PY 0.06280 0.14402 -0.08532 -0.08328 -0.27838 30 1PZ 0.01255 -0.00514 0.01095 0.06223 -0.00318 31 13 H 1S 0.11892 0.19659 -0.08219 -0.05948 -0.27195 32 14 H 1S 0.11319 0.21062 -0.07946 -0.01910 -0.28972 33 15 H 1S 0.11323 0.21072 0.07921 -0.01894 0.28971 34 16 H 1S 0.11893 0.19670 0.08194 -0.05936 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51236 1 1 C 1S 0.23981 -0.06008 -0.00922 -0.00422 -0.02872 2 1PX -0.14975 -0.01580 -0.08303 -0.24071 0.00983 3 1PY 0.11936 -0.34618 0.09882 0.04840 -0.04947 4 1PZ 0.25301 0.15542 0.15880 0.30692 -0.14775 5 2 H 1S 0.18741 -0.26313 0.05771 0.03521 -0.03415 6 3 H 1S 0.24393 0.14805 0.10462 0.23690 -0.10516 7 4 C 1S -0.28061 -0.00139 0.02503 -0.01986 0.01982 8 1PX -0.07065 -0.13054 0.20754 0.18619 -0.14048 9 1PY -0.16653 -0.29705 -0.03832 -0.28633 -0.05520 10 1PZ 0.11742 0.23172 -0.13231 -0.15997 0.07115 11 5 H 1S -0.25962 -0.24394 0.13824 0.04720 -0.10244 12 6 C 1S 0.28062 -0.00136 0.02510 -0.01989 0.01975 13 1PX 0.07025 -0.12980 0.20769 0.18694 -0.14010 14 1PY -0.16673 0.29736 0.03776 0.28587 0.05553 15 1PZ -0.11745 0.23169 -0.13233 -0.15998 0.07080 16 7 C 1S -0.23979 -0.06011 -0.00927 -0.00422 -0.02883 17 1PX 0.15001 -0.01494 -0.08326 -0.24084 0.00980 18 1PY 0.11894 0.34626 -0.09857 -0.04787 0.04865 19 1PZ -0.25305 0.15537 0.15883 0.30687 -0.14799 20 8 H 1S 0.25965 -0.24390 0.13831 0.04718 -0.10220 21 9 H 1S -0.18737 -0.26317 0.05766 0.03526 -0.03361 22 10 H 1S -0.24395 0.14802 0.10462 0.23685 -0.10550 23 11 C 1S -0.14376 -0.01033 -0.00302 -0.02074 -0.02208 24 1PX 0.03172 0.00549 -0.20012 0.10995 -0.11514 25 1PY -0.09372 -0.09581 0.04501 0.19069 0.56146 26 1PZ 0.04967 0.13623 0.42620 -0.22216 0.02984 27 12 C 1S 0.14378 -0.01026 -0.00304 -0.02075 -0.02209 28 1PX -0.03200 0.00572 -0.20018 0.10946 -0.11644 29 1PY -0.09357 0.09581 -0.04443 -0.19099 -0.56119 30 1PZ -0.04978 0.13624 0.42624 -0.22204 0.02985 31 13 H 1S -0.12470 -0.11913 -0.24207 0.19882 0.17000 32 14 H 1S -0.07768 0.02110 0.28218 -0.07454 0.25525 33 15 H 1S 0.07761 0.02116 0.28219 -0.07451 0.25514 34 16 H 1S 0.12475 -0.11911 -0.24207 0.19874 0.17011 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 1 1 C 1S -0.05074 -0.00706 0.05267 -0.00575 0.01051 2 1PX -0.08717 0.31283 0.11402 -0.07468 0.10570 3 1PY 0.48472 -0.04655 0.01116 -0.32984 0.05650 4 1PZ -0.11790 0.22623 -0.29468 0.03761 -0.23677 5 2 H 1S 0.34736 -0.08494 0.05371 -0.26971 0.06239 6 3 H 1S -0.18679 0.09129 -0.20046 0.15862 -0.18436 7 4 C 1S -0.06367 0.02314 -0.06556 -0.04696 -0.02030 8 1PX 0.14254 0.28492 -0.25104 -0.04190 -0.14724 9 1PY 0.00375 0.18474 -0.02488 0.38702 0.00571 10 1PZ -0.20141 0.27585 0.20692 -0.19862 0.13724 11 5 H 1S 0.12684 0.05472 -0.27258 0.22257 -0.16170 12 6 C 1S 0.06368 0.02311 0.06558 -0.04701 0.02022 13 1PX -0.14294 0.28411 0.25137 -0.04315 0.14703 14 1PY 0.00436 -0.18542 -0.02594 -0.38692 0.00504 15 1PZ 0.20132 0.27626 -0.20655 -0.19844 -0.13770 16 7 C 1S 0.05070 -0.00700 -0.05271 -0.00571 -0.01049 17 1PX 0.08816 0.31320 -0.11357 -0.07382 -0.10593 18 1PY 0.48455 0.04605 0.01162 0.33000 0.05716 19 1PZ 0.11753 0.22615 0.29495 0.03712 0.23673 20 8 H 1S -0.12704 0.05435 0.27271 0.22231 0.16194 21 9 H 1S -0.34736 -0.08507 -0.05392 -0.26965 -0.06266 22 10 H 1S 0.18658 0.09130 0.20058 0.15829 0.18457 23 11 C 1S -0.02244 0.01002 0.00110 -0.00357 0.00030 24 1PX 0.00031 -0.30335 0.11897 0.16864 -0.15828 25 1PY -0.00310 0.03437 0.00171 0.10858 0.00123 26 1PZ -0.04537 -0.18915 -0.26986 0.04908 0.37594 27 12 C 1S 0.02239 0.01000 -0.00108 -0.00353 -0.00032 28 1PX -0.00030 -0.30332 -0.11922 0.16830 0.15862 29 1PY -0.00403 -0.03372 0.00193 -0.10896 0.00070 30 1PZ 0.04548 -0.18973 0.26961 0.04947 -0.37586 31 13 H 1S 0.02454 0.09138 0.19980 0.03149 -0.27953 32 14 H 1S -0.03480 0.02522 -0.20535 0.00876 0.28238 33 15 H 1S 0.03519 0.02483 0.20538 0.00901 -0.28246 34 16 H 1S -0.02428 0.09191 -0.19961 0.03119 0.27952 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32532 0.01734 0.03065 0.09827 1 1 C 1S -0.05820 -0.04357 -0.08134 0.01804 0.04922 2 1PX 0.46875 0.02821 0.48001 0.03128 -0.34797 3 1PY 0.16034 0.03576 0.14435 -0.00614 -0.09790 4 1PZ 0.26360 -0.04647 0.28351 0.02211 -0.17975 5 2 H 1S 0.04151 0.00808 0.00704 0.00186 0.02135 6 3 H 1S -0.00811 -0.09690 0.01188 0.07277 -0.01737 7 4 C 1S -0.00038 0.00642 -0.00424 -0.01684 0.05375 8 1PX 0.21171 0.33879 -0.22824 -0.34426 0.30363 9 1PY 0.03537 0.02100 -0.04711 -0.00902 0.00249 10 1PZ 0.25854 0.29283 -0.20838 -0.29302 0.29839 11 5 H 1S -0.05390 -0.00583 -0.03360 0.01095 -0.00105 12 6 C 1S 0.00058 0.00641 -0.00428 0.01683 -0.05377 13 1PX -0.20125 0.34496 -0.22944 0.34324 -0.30363 14 1PY 0.03527 -0.02291 0.04772 -0.00967 0.00327 15 1PZ -0.24956 0.30051 -0.20952 0.29216 -0.29850 16 7 C 1S 0.05695 -0.04532 -0.08134 -0.01840 -0.04933 17 1PX -0.46713 0.04208 0.47961 -0.02916 0.34801 18 1PY 0.16025 -0.04061 -0.14542 -0.00672 -0.09880 19 1PZ -0.26480 -0.03861 0.28351 -0.02082 0.17988 20 8 H 1S 0.05366 -0.00744 -0.03355 -0.01109 0.00101 21 9 H 1S -0.04124 0.00928 0.00709 -0.00186 -0.02134 22 10 H 1S 0.00516 -0.09716 0.01221 -0.07277 0.01737 23 11 C 1S 0.02663 0.07471 0.04554 -0.07001 -0.05847 24 1PX -0.21097 0.48057 0.21546 -0.48669 -0.34852 25 1PY 0.02441 0.09915 0.04209 -0.06967 -0.05597 26 1PZ -0.10616 0.18734 0.09137 -0.19672 -0.14644 27 12 C 1S -0.02437 0.07556 0.04526 0.07030 0.05858 28 1PX 0.22522 0.47378 0.21303 0.48744 0.34862 29 1PY 0.02092 -0.10091 -0.04225 -0.07098 -0.05681 30 1PZ 0.11161 0.18392 0.09037 0.19700 0.14643 31 13 H 1S 0.07597 0.02234 0.04265 0.03135 0.00197 32 14 H 1S 0.05240 0.00934 0.04847 0.04318 -0.00074 33 15 H 1S -0.05211 0.01083 0.04867 -0.04297 0.00082 34 16 H 1S -0.07532 0.02464 0.04283 -0.03125 -0.00199 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21630 1 1 C 1S -0.03950 -0.14398 0.02906 -0.01874 -0.14527 2 1PX -0.12982 -0.22009 0.00103 -0.00915 -0.10908 3 1PY 0.22593 0.08962 0.00203 0.03985 0.40407 4 1PZ 0.02692 0.31192 0.00540 -0.01826 -0.07989 5 2 H 1S -0.24686 0.04546 -0.02659 -0.02803 -0.29829 6 3 H 1S 0.07517 -0.20587 -0.01933 0.03858 0.28591 7 4 C 1S -0.14346 0.07209 0.00634 0.02399 0.24198 8 1PX -0.05639 -0.29656 -0.00665 -0.00113 -0.07211 9 1PY 0.56929 0.06277 -0.03696 0.01737 0.15090 10 1PZ 0.04730 0.29522 -0.00631 0.00460 0.06967 11 5 H 1S -0.11079 0.31070 0.01442 -0.02076 -0.16615 12 6 C 1S 0.14338 0.07223 -0.00621 0.02405 0.24203 13 1PX 0.05801 -0.29679 0.00656 -0.00119 -0.07247 14 1PY 0.56921 -0.06173 -0.03709 -0.01700 -0.15048 15 1PZ -0.04747 0.29516 0.00635 0.00454 0.06966 16 7 C 1S 0.03957 -0.14400 -0.02927 -0.01848 -0.14523 17 1PX 0.13050 -0.22029 -0.00108 -0.00924 -0.11002 18 1PY 0.22575 -0.08893 0.00186 -0.03987 -0.40391 19 1PZ -0.02709 0.31199 -0.00556 -0.01828 -0.08002 20 8 H 1S 0.11066 0.31073 -0.01453 -0.02065 -0.16611 21 9 H 1S 0.24693 0.04563 0.02656 -0.02830 -0.29841 22 10 H 1S -0.07509 -0.20596 0.01963 0.03849 0.28604 23 11 C 1S -0.01086 0.00308 -0.20536 -0.02391 -0.01616 24 1PX -0.00026 0.01143 -0.06665 0.17240 -0.00050 25 1PY 0.02357 0.00183 0.62742 -0.02439 -0.01602 26 1PZ -0.00051 -0.00453 -0.02803 -0.39910 0.04757 27 12 C 1S 0.01085 0.00308 0.20501 -0.02583 -0.01612 28 1PX 0.00031 0.01143 0.06970 0.17177 -0.00039 29 1PY 0.02358 -0.00187 0.62754 0.01820 0.01629 30 1PZ 0.00050 -0.00452 0.02424 -0.39960 0.04759 31 13 H 1S -0.00330 -0.00744 -0.16832 -0.36500 0.06311 32 14 H 1S -0.00909 0.00538 -0.16348 0.41303 -0.02795 33 15 H 1S 0.00910 0.00536 0.16734 0.41172 -0.02786 34 16 H 1S 0.00331 -0.00744 0.16510 -0.36661 0.06320 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21325 0.16690 0.39966 -0.00853 0.18662 2 1PX 0.23187 -0.01926 -0.04565 -0.01070 -0.05070 3 1PY -0.03895 -0.11590 0.14246 -0.01563 0.36975 4 1PZ -0.34155 0.15099 0.14481 -0.01125 -0.00758 5 2 H 1S -0.14853 0.00148 -0.38417 0.00050 -0.43422 6 3 H 1S 0.20164 -0.31400 -0.32131 -0.00290 -0.02495 7 4 C 1S -0.35203 -0.34051 -0.00649 -0.07385 0.15167 8 1PX 0.24874 -0.13140 0.05828 -0.04243 -0.07890 9 1PY -0.03143 0.05536 -0.03318 -0.00445 -0.28406 10 1PZ -0.17398 0.15565 -0.08053 0.07027 0.10157 11 5 H 1S 0.04795 0.39993 -0.05166 0.11407 0.10990 12 6 C 1S 0.35214 0.34033 -0.00620 0.07392 -0.15092 13 1PX -0.24878 0.13150 0.05841 0.04239 0.07838 14 1PY -0.03087 0.05514 0.03327 -0.00462 -0.28484 15 1PZ 0.17389 -0.15556 -0.08061 -0.07025 -0.10188 16 7 C 1S -0.21326 -0.16699 0.39976 0.00829 -0.18659 17 1PX -0.23200 0.01903 -0.04593 0.01070 0.05122 18 1PY -0.03840 -0.11587 -0.14264 -0.01563 0.36972 19 1PZ 0.34150 -0.15115 0.14483 0.01121 0.00811 20 8 H 1S -0.04814 -0.39970 -0.05184 -0.11412 -0.11090 21 9 H 1S 0.14849 -0.00135 -0.38447 -0.00031 0.43429 22 10 H 1S -0.20157 0.31414 -0.32126 0.00310 0.02445 23 11 C 1S 0.00716 0.08886 0.09912 -0.47067 0.02659 24 1PX -0.01920 -0.03855 -0.02242 0.13212 0.00500 25 1PY -0.00763 -0.02366 0.06807 0.03098 -0.04019 26 1PZ -0.00279 0.01459 -0.01958 -0.06256 -0.02925 27 12 C 1S -0.00716 -0.08890 0.09932 0.47084 -0.02641 28 1PX 0.01921 0.03851 -0.02266 -0.13213 -0.00510 29 1PY -0.00768 -0.02373 -0.06779 0.03119 -0.04031 30 1PZ 0.00275 -0.01451 -0.01960 0.06245 0.02921 31 13 H 1S -0.00446 -0.03584 -0.10350 0.25271 -0.01884 32 14 H 1S -0.00311 -0.07167 -0.07825 0.40780 0.02345 33 15 H 1S 0.00313 0.07166 -0.07827 -0.40790 -0.02359 34 16 H 1S 0.00442 0.03595 -0.10355 -0.25296 0.01864 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09255 0.00200 0.10168 -0.31176 2 1PX 0.12670 0.00423 -0.04618 0.02350 3 1PY 0.14351 -0.02450 -0.01088 0.08957 4 1PZ -0.22887 0.01091 0.05668 -0.17364 5 2 H 1S -0.19966 0.02389 -0.06198 0.10424 6 3 H 1S 0.17212 -0.01703 -0.12803 0.38443 7 4 C 1S -0.29800 -0.01252 0.01755 -0.06273 8 1PX -0.06839 0.01064 0.03837 -0.19802 9 1PY -0.24369 0.02383 0.01460 -0.05178 10 1PZ 0.12836 -0.01421 -0.02842 0.26136 11 5 H 1S 0.39648 -0.01133 -0.05100 0.28376 12 6 C 1S -0.29840 0.01279 0.01739 0.06276 13 1PX -0.06770 -0.00992 0.03863 0.19788 14 1PY 0.24319 0.02363 -0.01515 -0.05231 15 1PZ 0.12821 0.01372 -0.02881 -0.26133 16 7 C 1S 0.09215 -0.00021 0.10185 0.31163 17 1PX 0.12642 -0.00508 -0.04609 -0.02320 18 1PY -0.14296 -0.02430 0.01146 0.08959 19 1PZ -0.22869 -0.00996 0.05693 0.17360 20 8 H 1S 0.39637 0.01048 -0.05138 -0.28377 21 9 H 1S -0.19865 -0.02499 -0.06159 -0.10418 22 10 H 1S 0.17199 0.01482 -0.12847 -0.38428 23 11 C 1S -0.04495 0.10474 -0.36025 0.06481 24 1PX 0.00372 0.16437 0.05059 0.01036 25 1PY -0.03313 -0.00801 -0.27302 0.01619 26 1PZ 0.00743 -0.45080 0.05138 0.00118 27 12 C 1S -0.04487 -0.11096 -0.35818 -0.06468 28 1PX 0.00379 -0.16331 0.05409 -0.01033 29 1PY 0.03304 -0.00279 0.27285 0.01611 30 1PZ 0.00747 0.45151 0.04358 -0.00122 31 13 H 1S 0.04549 -0.42325 0.37797 -0.05667 32 14 H 1S 0.04076 0.27381 0.32925 -0.05600 33 15 H 1S 0.04062 -0.26793 0.33366 0.05589 34 16 H 1S 0.04542 0.42957 0.37043 0.05652 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98521 3 1PY 0.03052 0.00305 1.08812 4 1PZ 0.03544 -0.02442 -0.04789 1.07118 5 2 H 1S 0.55287 -0.07203 0.80678 -0.10578 0.86534 6 3 H 1S 0.55216 -0.24692 -0.30611 0.70784 -0.00634 7 4 C 1S 0.29853 0.33375 -0.25648 -0.27035 -0.01343 8 1PX -0.36380 0.19713 0.34394 0.51624 0.01601 9 1PY 0.23926 0.30638 -0.06723 -0.18135 -0.00253 10 1PZ 0.25177 0.62738 -0.12837 0.07668 -0.00268 11 5 H 1S -0.01270 -0.01419 0.00703 0.02011 -0.01991 12 6 C 1S -0.00277 -0.00241 0.01311 -0.00891 0.04892 13 1PX -0.00710 0.00218 0.01878 -0.01477 0.00318 14 1PY -0.00747 -0.02565 0.01552 0.00070 0.06705 15 1PZ -0.01580 -0.02082 0.00115 -0.01489 0.00972 16 7 C 1S -0.03376 0.04147 0.02944 0.01853 0.01343 17 1PX 0.04134 -0.22926 -0.07201 -0.12782 -0.01320 18 1PY -0.02952 0.07264 0.02701 0.04478 0.00998 19 1PZ 0.01849 -0.12794 -0.04447 -0.11501 -0.00217 20 8 H 1S 0.03981 0.05910 -0.02673 -0.02000 -0.01274 21 9 H 1S 0.01343 -0.01324 -0.00995 -0.00218 0.00219 22 10 H 1S 0.00453 -0.00090 -0.01641 0.00241 0.00060 23 11 C 1S 0.01374 -0.10908 -0.04817 -0.06668 -0.00498 24 1PX 0.13457 -0.40024 -0.14880 -0.22207 -0.00256 25 1PY 0.01928 -0.08539 -0.01711 -0.04966 0.00107 26 1PZ 0.04806 -0.17393 -0.05784 -0.09425 -0.00025 27 12 C 1S -0.00427 -0.00869 0.00409 -0.01254 0.00902 28 1PX -0.03243 0.00870 0.00737 -0.01812 -0.00543 29 1PY 0.00096 0.02249 0.01015 0.01456 0.01366 30 1PZ -0.01396 0.00303 0.00280 -0.00977 -0.00215 31 13 H 1S 0.00665 -0.01386 -0.00270 -0.01077 0.00619 32 14 H 1S -0.00043 -0.02489 -0.00037 -0.01251 0.00681 33 15 H 1S 0.00897 -0.03443 -0.01416 -0.02080 -0.00197 34 16 H 1S 0.00883 -0.03346 -0.01340 -0.01843 -0.00233 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00168 1.10057 8 1PX 0.02993 0.05283 1.00960 9 1PY -0.00610 0.02893 0.02691 0.99301 10 1PZ 0.00070 -0.03460 -0.00527 -0.02302 1.05068 11 5 H 1S 0.07758 0.56720 0.42585 0.37952 -0.56423 12 6 C 1S -0.01653 0.28489 0.01605 -0.48757 0.03094 13 1PX -0.03886 0.01726 0.36995 -0.01487 0.24255 14 1PY -0.01702 0.48753 0.01232 -0.64805 0.01621 15 1PZ -0.03441 0.03091 0.24255 -0.01679 0.31154 16 7 C 1S 0.00452 -0.00277 -0.00709 0.00748 -0.01580 17 1PX -0.00084 -0.00244 0.00220 0.02569 -0.02082 18 1PY 0.01641 -0.01311 -0.01875 0.01550 -0.00110 19 1PZ 0.00242 -0.00891 -0.01476 -0.00066 -0.01488 20 8 H 1S 0.00759 -0.01954 -0.00766 0.01996 -0.01002 21 9 H 1S 0.00060 0.04892 0.00300 -0.06705 0.00971 22 10 H 1S 0.04883 -0.01653 -0.03883 0.01712 -0.03442 23 11 C 1S 0.00530 -0.00181 0.02101 0.00427 0.02365 24 1PX 0.02220 -0.00221 -0.00766 0.00052 -0.01321 25 1PY -0.00138 -0.00068 0.02389 0.00596 0.02096 26 1PZ 0.01232 0.00571 0.00275 0.00784 0.00324 27 12 C 1S -0.00852 -0.00625 0.03939 0.00576 0.02951 28 1PX -0.05379 -0.01329 0.21617 0.02299 0.17248 29 1PY 0.00740 0.00014 -0.02958 -0.00578 -0.02483 30 1PZ -0.01921 -0.00547 0.08622 0.01100 0.06733 31 13 H 1S 0.00107 0.00072 0.02821 0.00426 0.02076 32 14 H 1S 0.00607 0.00801 0.03163 0.00792 0.03352 33 15 H 1S 0.00585 0.00203 -0.00867 -0.00211 -0.00720 34 16 H 1S 0.00253 0.00161 -0.00249 0.00099 -0.00105 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10058 13 1PX -0.00771 0.05277 1.00949 14 1PY -0.01994 -0.02907 -0.02696 0.99316 15 1PZ -0.01002 -0.03458 -0.00518 0.02302 1.05073 16 7 C 1S 0.03980 0.29851 -0.36449 -0.23831 0.25168 17 1PX 0.05918 0.33444 0.19532 -0.30704 0.62770 18 1PY 0.02658 0.25562 -0.34454 -0.06558 0.12680 19 1PZ -0.01999 -0.27033 0.51665 0.18003 0.07670 20 8 H 1S -0.01510 0.56721 0.42493 -0.38061 -0.56418 21 9 H 1S -0.01274 -0.01342 0.01604 0.00249 -0.00266 22 10 H 1S 0.00760 0.00168 0.02996 0.00602 0.00072 23 11 C 1S 0.00421 -0.00625 0.03935 -0.00585 0.02950 24 1PX 0.02534 -0.01328 0.21633 -0.02357 0.17269 25 1PY 0.00140 -0.00011 0.02908 -0.00580 0.02445 26 1PZ 0.00862 -0.00547 0.08630 -0.01123 0.06743 27 12 C 1S 0.00346 -0.00180 0.02101 -0.00433 0.02366 28 1PX 0.00329 -0.00222 -0.00771 -0.00047 -0.01327 29 1PY -0.00007 0.00068 -0.02386 0.00603 -0.02093 30 1PZ 0.00160 0.00571 0.00273 -0.00785 0.00325 31 13 H 1S 0.00669 0.00161 -0.00248 -0.00098 -0.00104 32 14 H 1S 0.00015 0.00203 -0.00866 0.00213 -0.00720 33 15 H 1S 0.00248 0.00803 0.03161 -0.00801 0.03355 34 16 H 1S 0.00308 0.00071 0.02826 -0.00433 0.02081 16 17 18 19 20 16 7 C 1S 1.12396 17 1PX -0.03124 0.98513 18 1PY -0.03044 -0.00278 1.08813 19 1PZ 0.03543 -0.02432 0.04795 1.07116 20 8 H 1S -0.01270 -0.01421 -0.00700 0.02011 0.86249 21 9 H 1S 0.55284 -0.07392 -0.80664 -0.10568 -0.01991 22 10 H 1S 0.55215 -0.24606 0.30673 0.70789 0.07757 23 11 C 1S -0.00427 -0.00869 -0.00407 -0.01254 0.00346 24 1PX -0.03245 0.00859 -0.00735 -0.01818 0.00329 25 1PY -0.00088 -0.02249 0.01023 -0.01453 0.00007 26 1PZ -0.01397 0.00301 -0.00280 -0.00979 0.00160 27 12 C 1S 0.01381 -0.10912 0.04849 -0.06677 0.00422 28 1PX 0.13469 -0.39976 0.14975 -0.22199 0.02533 29 1PY -0.01963 0.08632 -0.01765 0.05020 -0.00146 30 1PZ 0.04809 -0.17374 0.05824 -0.09419 0.00861 31 13 H 1S 0.00882 -0.03337 0.01346 -0.01840 0.00308 32 14 H 1S 0.00898 -0.03440 0.01424 -0.02080 0.00248 33 15 H 1S -0.00044 -0.02490 0.00043 -0.01251 0.00014 34 16 H 1S 0.00665 -0.01385 0.00273 -0.01076 0.00669 21 22 23 24 25 21 9 H 1S 0.86535 22 10 H 1S -0.00634 0.85080 23 11 C 1S 0.00904 -0.00852 1.11899 24 1PX -0.00548 -0.05386 -0.01106 1.02282 25 1PY -0.01367 -0.00728 0.05838 -0.00964 1.02278 26 1PZ -0.00215 -0.01925 -0.00608 -0.03902 -0.00809 27 12 C 1S -0.00498 0.00530 0.30559 0.07348 -0.49439 28 1PX -0.00256 0.02220 0.07451 0.66153 0.05034 29 1PY -0.00107 0.00133 0.49425 -0.05331 -0.64641 30 1PZ -0.00025 0.01231 0.03020 0.22449 0.01991 31 13 H 1S -0.00233 0.00253 0.55442 0.14473 0.39622 32 14 H 1S -0.00197 0.00585 0.55474 -0.38334 0.39918 33 15 H 1S 0.00681 0.00606 -0.00971 -0.01902 0.01502 34 16 H 1S 0.00618 0.00107 -0.00745 -0.01686 0.01203 26 27 28 29 30 26 1PZ 1.11574 27 12 C 1S 0.03039 1.11898 28 1PX 0.22455 -0.01117 1.02285 29 1PY -0.02022 -0.05835 0.00966 1.02273 30 1PZ 0.19340 -0.00605 -0.03902 0.00821 1.11572 31 13 H 1S -0.69523 -0.00745 -0.01684 -0.01200 0.00266 32 14 H 1S 0.59510 -0.00972 -0.01903 -0.01499 -0.01896 33 15 H 1S -0.01898 0.55470 -0.38431 -0.39809 0.59523 34 16 H 1S 0.00263 0.55441 0.14352 -0.39672 -0.69520 31 32 33 34 31 13 H 1S 0.85616 32 14 H 1S -0.01057 0.86255 33 15 H 1S 0.07692 -0.02606 0.86255 34 16 H 1S -0.02618 0.07692 -0.01057 0.85616 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98521 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07118 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00960 9 1PY 0.00000 0.00000 0.00000 0.99301 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10058 13 1PX 0.00000 0.00000 1.00949 14 1PY 0.00000 0.00000 0.00000 0.99316 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05073 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12396 17 1PX 0.00000 0.98513 18 1PY 0.00000 0.00000 1.08813 19 1PZ 0.00000 0.00000 0.00000 1.07116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86535 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11574 27 12 C 1S 0.00000 1.11898 28 1PX 0.00000 0.00000 1.02285 29 1PY 0.00000 0.00000 0.00000 1.02273 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85616 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85616 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98521 3 1PY 1.08812 4 1PZ 1.07118 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.10057 8 1PX 1.00960 9 1PY 0.99301 10 1PZ 1.05068 11 5 H 1S 0.86250 12 6 C 1S 1.10058 13 1PX 1.00949 14 1PY 0.99316 15 1PZ 1.05073 16 7 C 1S 1.12396 17 1PX 0.98513 18 1PY 1.08813 19 1PZ 1.07116 20 8 H 1S 0.86249 21 9 H 1S 0.86535 22 10 H 1S 0.85080 23 11 C 1S 1.11899 24 1PX 1.02282 25 1PY 1.02278 26 1PZ 1.11574 27 12 C 1S 1.11898 28 1PX 1.02285 29 1PY 1.02273 30 1PZ 1.11572 31 13 H 1S 0.85616 32 14 H 1S 0.86255 33 15 H 1S 0.86255 34 16 H 1S 0.85616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268473 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865341 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153867 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153957 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268382 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862495 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850804 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280330 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280278 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856160 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856163 Mulliken charges: 1 1 C -0.268473 2 H 0.134659 3 H 0.149203 4 C -0.153867 5 H 0.137498 6 C -0.153957 7 C -0.268382 8 H 0.137505 9 H 0.134649 10 H 0.149196 11 C -0.280330 12 C -0.280278 13 H 0.143840 14 H 0.137453 15 H 0.137448 16 H 0.143837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015388 4 C -0.016369 6 C -0.016452 7 C 0.015463 11 C 0.000964 12 C 0.001007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5324 Y= 0.0003 Z= 0.1474 Tot= 0.5524 N-N= 1.440476659390D+02 E-N=-2.461452709293D+02 KE=-2.102713589650D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075211 2 O -0.952685 -0.971448 3 O -0.926215 -0.941264 4 O -0.805954 -0.818319 5 O -0.751854 -0.777576 6 O -0.656484 -0.680198 7 O -0.619262 -0.613091 8 O -0.588246 -0.586477 9 O -0.530462 -0.499583 10 O -0.512355 -0.489819 11 O -0.501740 -0.505151 12 O -0.462322 -0.453848 13 O -0.461043 -0.480574 14 O -0.440198 -0.447693 15 O -0.429243 -0.457710 16 O -0.327554 -0.360873 17 O -0.325323 -0.354733 18 V 0.017342 -0.260059 19 V 0.030653 -0.254572 20 V 0.098271 -0.218327 21 V 0.184947 -0.168035 22 V 0.193664 -0.188128 23 V 0.209702 -0.151699 24 V 0.210088 -0.237071 25 V 0.216298 -0.211590 26 V 0.218235 -0.178873 27 V 0.224921 -0.243724 28 V 0.229019 -0.244550 29 V 0.234959 -0.245841 30 V 0.238254 -0.189022 31 V 0.239732 -0.207082 32 V 0.244449 -0.201758 33 V 0.244617 -0.228604 34 V 0.249280 -0.209636 Total kinetic energy from orbitals=-2.102713589650D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C6H10|JR3915|23-Jan-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-0.1146612326,-1 .4540938188,0.5178869886|H,0.197997744,-2.4849505953,0.417309979|H,0.1 194058943,-1.0257885168,1.4875279668|C,-1.1060805874,-0.9313415709,-0. 2867976819|H,-1.5800521224,-1.553698339,-1.0453487075|C,-1.3695829177, 0.454942818,-0.2972128223|C,-0.641164106,1.3165662397,0.4969956791|H,- 2.0367927584,0.8489512809,-1.0633402824|H,-0.7284671029,2.3886881157,0 .3807613902|H,-0.2691222636,1.0181307318,1.4721715492|C,1.5599100457,- 0.4090036564,-0.2412649644|C,1.3017224714,0.9483468008,-0.2512798271|H ,1.5084932025,-0.9876669969,-1.1556467916|H,2.1769347324,-0.8521628165 ,0.5302991721|H,1.7109703923,1.5979546343,0.5122605685|H,1.0444876083, 1.4546806895,-1.1738172164||Version=EM64W-G09RevD.01|State=1-A|HF=0.11 28602|RMSD=8.838e-009|RMSF=3.416e-005|Dipole=0.2053622,0.0396287,0.059 098|PG=C01 [X(C6H10)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 09:24:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_nonminimum_pf6_optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1146612326,-1.4540938188,0.5178869886 H,0,0.197997744,-2.4849505953,0.417309979 H,0,0.1194058943,-1.0257885168,1.4875279668 C,0,-1.1060805874,-0.9313415709,-0.2867976819 H,0,-1.5800521224,-1.553698339,-1.0453487075 C,0,-1.3695829177,0.454942818,-0.2972128223 C,0,-0.641164106,1.3165662397,0.4969956791 H,0,-2.0367927584,0.8489512809,-1.0633402824 H,0,-0.7284671029,2.3886881157,0.3807613902 H,0,-0.2691222636,1.0181307318,1.4721715492 C,0,1.5599100457,-0.4090036564,-0.2412649644 C,0,1.3017224714,0.9483468008,-0.2512798271 H,0,1.5084932025,-0.9876669969,-1.1556467916 H,0,2.1769347324,-0.8521628165,0.5302991721 H,0,1.7109703923,1.5979546343,0.5122605685 H,0,1.0444876083,1.4546806895,-1.1738172164 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.2759 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.1143 calculate D2E/DX2 analytically ! ! R13 R(10,15) 2.2756 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3691 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9595 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.0432 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7615 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 87.4168 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9262 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 81.3354 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.1421 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.7092 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3413 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 120.7065 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 118.3426 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.143 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 120.9553 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 121.7581 calculate D2E/DX2 analytically ! ! A16 A(6,7,12) 99.9423 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 113.3647 calculate D2E/DX2 analytically ! ! A18 A(9,7,12) 102.0465 calculate D2E/DX2 analytically ! ! A19 A(10,7,12) 87.4273 calculate D2E/DX2 analytically ! ! A20 A(7,10,15) 81.3286 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 109.8823 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 90.0825 calculate D2E/DX2 analytically ! ! A23 A(1,11,14) 89.6091 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 120.647 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.9109 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 114.1972 calculate D2E/DX2 analytically ! ! A27 A(7,12,11) 109.8907 calculate D2E/DX2 analytically ! ! A28 A(7,12,15) 89.6142 calculate D2E/DX2 analytically ! ! A29 A(7,12,16) 90.1024 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 120.9048 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 120.6425 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 114.1942 calculate D2E/DX2 analytically ! ! A33 A(3,14,11) 79.383 calculate D2E/DX2 analytically ! ! A34 A(10,15,12) 79.3808 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) 79.3373 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,14) -122.7493 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,14) -22.6697 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -0.6908 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -170.2311 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -156.9559 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 33.5038 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) 109.9185 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) -59.6218 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 176.9209 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) 54.0615 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) -60.1357 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -69.7279 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) 167.4128 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 53.2156 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) 52.0773 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) -70.782 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) 175.0208 calculate D2E/DX2 analytically ! ! D19 D(1,3,14,11) 49.9184 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 0.0071 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 169.7292 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -169.7176 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 0.0045 calculate D2E/DX2 analytically ! ! D24 D(4,6,7,9) 170.248 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,10) -33.5227 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,12) 59.6251 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,9) 0.7104 calculate D2E/DX2 analytically ! ! D28 D(8,6,7,10) 156.9397 calculate D2E/DX2 analytically ! ! D29 D(8,6,7,12) -109.9125 calculate D2E/DX2 analytically ! ! D30 D(6,7,10,15) 122.7753 calculate D2E/DX2 analytically ! ! D31 D(9,7,10,15) -79.3444 calculate D2E/DX2 analytically ! ! D32 D(12,7,10,15) 22.6705 calculate D2E/DX2 analytically ! ! D33 D(6,7,12,11) -52.0676 calculate D2E/DX2 analytically ! ! D34 D(6,7,12,15) -175.0085 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,16) 70.7974 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,11) -176.914 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,15) 60.1451 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,16) -54.049 calculate D2E/DX2 analytically ! ! D39 D(10,7,12,11) 69.7369 calculate D2E/DX2 analytically ! ! D40 D(10,7,12,15) -53.204 calculate D2E/DX2 analytically ! ! D41 D(10,7,12,16) -167.3981 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,12) -49.9018 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,7) -0.0064 calculate D2E/DX2 analytically ! ! D44 D(1,11,12,15) 102.0126 calculate D2E/DX2 analytically ! ! D45 D(1,11,12,16) -102.5127 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,7) 102.4711 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,15) -155.5099 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,16) -0.0351 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,7) -102.0162 calculate D2E/DX2 analytically ! ! D50 D(14,11,12,15) 0.0028 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,16) 155.4776 calculate D2E/DX2 analytically ! ! D52 D(1,11,14,3) -22.8465 calculate D2E/DX2 analytically ! ! D53 D(12,11,14,3) 90.252 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,3) -112.7613 calculate D2E/DX2 analytically ! ! D55 D(7,12,15,10) 22.8468 calculate D2E/DX2 analytically ! ! D56 D(11,12,15,10) -90.2636 calculate D2E/DX2 analytically ! ! D57 D(16,12,15,10) 112.7857 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 -0.114661 -1.454094 0.517887 2 1 0 0.197998 -2.484951 0.417310 3 1 0 0.119406 -1.025789 1.487528 4 6 0 -1.106081 -0.931342 -0.286798 5 1 0 -1.580052 -1.553698 -1.045349 6 6 0 -1.369583 0.454943 -0.297213 7 6 0 -0.641164 1.316566 0.496996 8 1 0 -2.036793 0.848951 -1.063340 9 1 0 -0.728467 2.388688 0.380761 10 1 0 -0.269122 1.018131 1.472172 11 6 0 1.559910 -0.409004 -0.241265 12 6 0 1.301722 0.948347 -0.251280 13 1 0 1.508493 -0.987667 -1.155647 14 1 0 2.176935 -0.852163 0.530299 15 1 0 1.710970 1.597955 0.512261 16 1 0 1.044488 1.454681 -1.173817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081914 0.000000 3 H 1.085558 1.811269 0.000000 4 C 1.379746 2.147112 2.158464 0.000000 5 H 2.144994 2.483558 3.095531 1.089668 0.000000 6 C 2.425621 3.407466 2.755894 1.411144 2.153751 7 C 2.820319 3.893851 2.654477 2.425607 3.390982 8 H 3.391001 4.278027 3.830244 2.153761 2.445743 9 H 3.893910 4.961051 3.688153 3.407466 4.278013 10 H 2.654508 3.688158 2.080576 2.755887 3.830242 11 C 2.114879 2.568673 2.333281 2.717060 3.437476 12 C 2.893006 3.667799 2.884187 3.054833 3.898128 13 H 2.377583 2.536425 2.986200 2.755734 3.141921 14 H 2.369364 2.568064 2.275930 3.384096 4.133977 15 H 3.556397 4.355252 3.219977 3.869316 4.815588 16 H 3.558997 4.332312 3.753833 3.332394 3.994378 6 7 8 9 10 6 C 0.000000 7 C 1.379767 0.000000 8 H 1.089662 2.145015 0.000000 9 H 2.147103 1.081932 2.483533 0.000000 10 H 2.158452 1.085563 3.095497 1.811243 0.000000 11 C 3.054744 2.892637 3.898016 3.667515 2.884083 12 C 2.716879 2.114311 3.437296 2.568215 2.332961 13 H 3.331869 3.558335 3.993838 4.331780 3.753474 14 H 3.869249 3.556146 4.815493 4.355093 3.219987 15 H 3.384011 2.368955 4.133915 2.567763 2.275608 16 H 2.756020 2.377417 3.142197 2.536228 2.986202 11 12 13 14 15 11 C 0.000000 12 C 1.381724 0.000000 13 H 1.083323 2.146808 0.000000 14 H 1.082784 2.149115 1.818678 0.000000 15 H 2.149070 1.082806 3.083561 2.494098 0.000000 16 H 2.146773 1.083337 2.486100 3.083501 1.818677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381415 1.409800 0.509699 2 1 0 0.268680 2.480278 0.400591 3 1 0 0.065788 1.040310 1.480417 4 6 0 1.261192 0.704078 -0.285065 5 1 0 1.847789 1.220625 -1.044314 6 6 0 1.259425 -0.707064 -0.285048 7 6 0 0.377747 -1.410517 0.509656 8 1 0 1.844774 -1.225117 -1.044225 9 1 0 0.262557 -2.480769 0.400717 10 1 0 0.063205 -1.040264 1.480441 11 6 0 -1.455667 0.692501 -0.254059 12 6 0 -1.457216 -0.689222 -0.253858 13 1 0 -1.291459 1.244404 -1.171679 14 1 0 -1.982515 1.249434 0.510583 15 1 0 -1.985395 -1.244662 0.510983 16 1 0 -1.294801 -1.241694 -1.171472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994768 3.8661477 2.4557194 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.720770666026 2.664135718643 0.963192083706 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.507730776256 4.687045829860 0.757006582638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.124321145043 1.965901264015 2.797582911616 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.383307680502 1.330515267905 -0.538694115180 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.491815528152 2.306647065112 -1.973467961647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.379967786976 -1.336157645741 -0.538662536811 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 0.713838294124 -2.665490162469 0.963111023694 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 3.486118257980 -2.315134684947 -1.973300159536 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.496160493577 -4.687974781524 0.757245393008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.119441083622 -1.965814251580 2.797628876705 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 -2.750811053330 1.308636778417 -0.480101071889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -2.753739826911 -1.302441620709 -0.479722208574 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.440504687235 2.351583284114 -2.214152762019 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.746411213293 2.361087760954 0.964861795836 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.751852734786 -2.352070768686 0.965618244033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.446819933642 -2.346460733592 -2.213761970301 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 144.0476659390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_nonminimum_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860225202 A.U. after 2 cycles NFock= 1 Conv=0.21D-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=4.88D-03 Max=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.39D-04 Max=8.89D-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=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.08D-08 Max=4.23D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.26D-09 Max=1.81D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95269 -0.92621 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51236 Alpha occ. eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01734 0.03065 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95269 -0.92621 -0.80595 -0.75185 1 1 C 1S 0.34932 -0.08962 -0.47054 0.36870 0.04126 2 1PX 0.04136 -0.11779 -0.05599 -0.05835 0.16474 3 1PY -0.09850 0.03997 -0.01108 0.08503 -0.02330 4 1PZ -0.05785 0.03549 0.05756 0.12102 -0.05070 5 2 H 1S 0.12144 -0.01641 -0.22680 0.21652 -0.00743 6 3 H 1S 0.16150 -0.00791 -0.17524 0.23630 -0.03398 7 4 C 1S 0.42073 -0.30416 -0.28772 -0.26960 0.18327 8 1PX -0.08928 -0.01567 0.08288 -0.14963 0.01621 9 1PY -0.06840 0.06934 -0.20477 0.20417 0.12107 10 1PZ 0.05899 -0.01166 -0.06468 0.17740 0.00864 11 5 H 1S 0.13871 -0.12368 -0.13514 -0.18305 0.11916 12 6 C 1S 0.42076 -0.30387 0.28795 -0.26971 -0.18314 13 1PX -0.08913 -0.01594 -0.08338 -0.15014 -0.01579 14 1PY 0.06861 -0.06951 -0.20451 -0.20371 0.12121 15 1PZ 0.05899 -0.01159 0.06469 0.17738 -0.00878 16 7 C 1S 0.34942 -0.08908 0.47061 0.36861 -0.04145 17 1PX 0.04160 -0.11790 0.05608 -0.05861 -0.16484 18 1PY 0.09839 -0.03967 -0.01122 -0.08489 -0.02287 19 1PZ -0.05784 0.03542 -0.05756 0.12107 0.05061 20 8 H 1S 0.13872 -0.12355 0.13524 -0.18311 -0.11904 21 9 H 1S 0.12148 -0.01617 0.22682 0.21649 0.00733 22 10 H 1S 0.16154 -0.00770 0.17524 0.23629 0.03383 23 11 C 1S 0.27704 0.50610 -0.11967 -0.12807 -0.40899 24 1PX 0.04584 -0.04504 -0.03287 0.05748 0.03661 25 1PY -0.06293 -0.14402 -0.08504 0.08301 -0.27850 26 1PZ 0.01256 -0.00511 -0.01091 0.06219 0.00323 27 12 C 1S 0.27709 0.50625 0.11906 -0.12785 0.40900 28 1PX 0.04600 -0.04471 0.03277 0.05731 -0.03735 29 1PY 0.06280 0.14402 -0.08532 -0.08328 -0.27838 30 1PZ 0.01255 -0.00514 0.01095 0.06223 -0.00318 31 13 H 1S 0.11892 0.19659 -0.08219 -0.05948 -0.27195 32 14 H 1S 0.11319 0.21062 -0.07946 -0.01910 -0.28972 33 15 H 1S 0.11323 0.21072 0.07921 -0.01894 0.28971 34 16 H 1S 0.11893 0.19670 0.08194 -0.05936 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51236 1 1 C 1S 0.23981 -0.06008 -0.00922 -0.00422 -0.02872 2 1PX -0.14975 -0.01580 -0.08303 -0.24071 0.00983 3 1PY 0.11936 -0.34618 0.09882 0.04840 -0.04947 4 1PZ 0.25301 0.15542 0.15880 0.30692 -0.14775 5 2 H 1S 0.18741 -0.26313 0.05771 0.03521 -0.03415 6 3 H 1S 0.24393 0.14805 0.10462 0.23690 -0.10516 7 4 C 1S -0.28061 -0.00139 0.02503 -0.01986 0.01982 8 1PX -0.07065 -0.13054 0.20754 0.18619 -0.14048 9 1PY -0.16653 -0.29705 -0.03832 -0.28633 -0.05520 10 1PZ 0.11742 0.23172 -0.13231 -0.15997 0.07115 11 5 H 1S -0.25962 -0.24394 0.13824 0.04720 -0.10244 12 6 C 1S 0.28062 -0.00136 0.02510 -0.01989 0.01975 13 1PX 0.07025 -0.12980 0.20769 0.18694 -0.14010 14 1PY -0.16673 0.29736 0.03776 0.28587 0.05553 15 1PZ -0.11745 0.23169 -0.13233 -0.15998 0.07080 16 7 C 1S -0.23979 -0.06011 -0.00927 -0.00422 -0.02883 17 1PX 0.15001 -0.01494 -0.08326 -0.24084 0.00980 18 1PY 0.11894 0.34626 -0.09857 -0.04787 0.04865 19 1PZ -0.25305 0.15537 0.15883 0.30687 -0.14799 20 8 H 1S 0.25965 -0.24390 0.13831 0.04718 -0.10220 21 9 H 1S -0.18737 -0.26317 0.05766 0.03526 -0.03361 22 10 H 1S -0.24395 0.14802 0.10462 0.23685 -0.10550 23 11 C 1S -0.14376 -0.01033 -0.00302 -0.02074 -0.02208 24 1PX 0.03172 0.00549 -0.20012 0.10995 -0.11514 25 1PY -0.09372 -0.09581 0.04501 0.19069 0.56146 26 1PZ 0.04967 0.13623 0.42620 -0.22216 0.02984 27 12 C 1S 0.14378 -0.01026 -0.00304 -0.02075 -0.02209 28 1PX -0.03200 0.00572 -0.20018 0.10946 -0.11644 29 1PY -0.09357 0.09581 -0.04443 -0.19099 -0.56119 30 1PZ -0.04978 0.13624 0.42624 -0.22204 0.02985 31 13 H 1S -0.12470 -0.11913 -0.24207 0.19882 0.17000 32 14 H 1S -0.07768 0.02110 0.28218 -0.07454 0.25525 33 15 H 1S 0.07761 0.02116 0.28219 -0.07451 0.25514 34 16 H 1S 0.12475 -0.11911 -0.24207 0.19874 0.17011 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 1 1 C 1S -0.05074 -0.00706 0.05267 -0.00575 0.01051 2 1PX -0.08717 0.31283 0.11402 -0.07468 0.10570 3 1PY 0.48472 -0.04655 0.01116 -0.32984 0.05650 4 1PZ -0.11790 0.22623 -0.29468 0.03761 -0.23677 5 2 H 1S 0.34736 -0.08494 0.05371 -0.26971 0.06239 6 3 H 1S -0.18679 0.09129 -0.20046 0.15862 -0.18436 7 4 C 1S -0.06367 0.02314 -0.06556 -0.04696 -0.02030 8 1PX 0.14254 0.28492 -0.25104 -0.04190 -0.14724 9 1PY 0.00375 0.18474 -0.02488 0.38702 0.00571 10 1PZ -0.20141 0.27585 0.20692 -0.19862 0.13724 11 5 H 1S 0.12684 0.05472 -0.27258 0.22257 -0.16170 12 6 C 1S 0.06368 0.02311 0.06558 -0.04701 0.02022 13 1PX -0.14294 0.28411 0.25137 -0.04315 0.14703 14 1PY 0.00436 -0.18542 -0.02594 -0.38692 0.00504 15 1PZ 0.20132 0.27626 -0.20655 -0.19844 -0.13770 16 7 C 1S 0.05070 -0.00700 -0.05271 -0.00571 -0.01049 17 1PX 0.08816 0.31320 -0.11357 -0.07382 -0.10593 18 1PY 0.48455 0.04605 0.01162 0.33000 0.05716 19 1PZ 0.11753 0.22615 0.29495 0.03712 0.23673 20 8 H 1S -0.12704 0.05435 0.27271 0.22231 0.16194 21 9 H 1S -0.34736 -0.08507 -0.05392 -0.26965 -0.06266 22 10 H 1S 0.18658 0.09130 0.20058 0.15829 0.18457 23 11 C 1S -0.02244 0.01002 0.00110 -0.00357 0.00030 24 1PX 0.00031 -0.30335 0.11897 0.16864 -0.15828 25 1PY -0.00310 0.03437 0.00171 0.10858 0.00123 26 1PZ -0.04537 -0.18915 -0.26986 0.04908 0.37594 27 12 C 1S 0.02239 0.01000 -0.00108 -0.00353 -0.00032 28 1PX -0.00030 -0.30332 -0.11922 0.16830 0.15862 29 1PY -0.00403 -0.03372 0.00193 -0.10896 0.00070 30 1PZ 0.04548 -0.18973 0.26961 0.04947 -0.37586 31 13 H 1S 0.02454 0.09138 0.19980 0.03149 -0.27953 32 14 H 1S -0.03480 0.02522 -0.20535 0.00876 0.28238 33 15 H 1S 0.03519 0.02483 0.20538 0.00901 -0.28246 34 16 H 1S -0.02428 0.09191 -0.19961 0.03119 0.27952 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32532 0.01734 0.03065 0.09827 1 1 C 1S -0.05820 -0.04357 -0.08134 0.01804 0.04922 2 1PX 0.46875 0.02821 0.48001 0.03128 -0.34797 3 1PY 0.16034 0.03576 0.14435 -0.00614 -0.09790 4 1PZ 0.26360 -0.04647 0.28351 0.02211 -0.17975 5 2 H 1S 0.04151 0.00808 0.00704 0.00186 0.02135 6 3 H 1S -0.00811 -0.09690 0.01188 0.07277 -0.01737 7 4 C 1S -0.00038 0.00642 -0.00424 -0.01684 0.05375 8 1PX 0.21171 0.33879 -0.22824 -0.34426 0.30363 9 1PY 0.03537 0.02100 -0.04711 -0.00902 0.00249 10 1PZ 0.25854 0.29283 -0.20838 -0.29302 0.29839 11 5 H 1S -0.05390 -0.00583 -0.03360 0.01095 -0.00105 12 6 C 1S 0.00058 0.00641 -0.00428 0.01683 -0.05377 13 1PX -0.20125 0.34496 -0.22944 0.34324 -0.30363 14 1PY 0.03527 -0.02291 0.04772 -0.00967 0.00327 15 1PZ -0.24956 0.30051 -0.20952 0.29216 -0.29850 16 7 C 1S 0.05695 -0.04532 -0.08134 -0.01840 -0.04933 17 1PX -0.46713 0.04208 0.47961 -0.02916 0.34801 18 1PY 0.16025 -0.04061 -0.14542 -0.00672 -0.09880 19 1PZ -0.26480 -0.03861 0.28351 -0.02082 0.17988 20 8 H 1S 0.05366 -0.00744 -0.03355 -0.01109 0.00101 21 9 H 1S -0.04124 0.00928 0.00709 -0.00186 -0.02134 22 10 H 1S 0.00516 -0.09716 0.01221 -0.07277 0.01737 23 11 C 1S 0.02663 0.07471 0.04554 -0.07001 -0.05847 24 1PX -0.21097 0.48057 0.21546 -0.48669 -0.34852 25 1PY 0.02441 0.09915 0.04209 -0.06967 -0.05597 26 1PZ -0.10616 0.18734 0.09137 -0.19672 -0.14644 27 12 C 1S -0.02437 0.07556 0.04526 0.07030 0.05858 28 1PX 0.22522 0.47378 0.21303 0.48744 0.34862 29 1PY 0.02092 -0.10091 -0.04225 -0.07098 -0.05681 30 1PZ 0.11161 0.18392 0.09037 0.19700 0.14643 31 13 H 1S 0.07597 0.02234 0.04265 0.03135 0.00197 32 14 H 1S 0.05240 0.00934 0.04847 0.04318 -0.00074 33 15 H 1S -0.05211 0.01083 0.04867 -0.04297 0.00082 34 16 H 1S -0.07532 0.02464 0.04283 -0.03125 -0.00199 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21630 1 1 C 1S -0.03950 -0.14398 0.02906 -0.01874 -0.14527 2 1PX -0.12982 -0.22009 0.00103 -0.00915 -0.10908 3 1PY 0.22593 0.08962 0.00203 0.03985 0.40407 4 1PZ 0.02692 0.31192 0.00540 -0.01826 -0.07989 5 2 H 1S -0.24686 0.04546 -0.02659 -0.02803 -0.29829 6 3 H 1S 0.07517 -0.20587 -0.01933 0.03858 0.28591 7 4 C 1S -0.14346 0.07209 0.00634 0.02399 0.24198 8 1PX -0.05639 -0.29656 -0.00665 -0.00113 -0.07211 9 1PY 0.56929 0.06277 -0.03696 0.01737 0.15090 10 1PZ 0.04730 0.29522 -0.00631 0.00460 0.06967 11 5 H 1S -0.11079 0.31070 0.01442 -0.02076 -0.16615 12 6 C 1S 0.14338 0.07223 -0.00621 0.02405 0.24203 13 1PX 0.05801 -0.29679 0.00656 -0.00119 -0.07247 14 1PY 0.56921 -0.06173 -0.03709 -0.01700 -0.15048 15 1PZ -0.04747 0.29516 0.00635 0.00454 0.06966 16 7 C 1S 0.03957 -0.14400 -0.02927 -0.01848 -0.14523 17 1PX 0.13050 -0.22029 -0.00108 -0.00924 -0.11002 18 1PY 0.22575 -0.08893 0.00186 -0.03987 -0.40391 19 1PZ -0.02709 0.31199 -0.00556 -0.01828 -0.08002 20 8 H 1S 0.11066 0.31073 -0.01453 -0.02065 -0.16611 21 9 H 1S 0.24693 0.04563 0.02656 -0.02830 -0.29841 22 10 H 1S -0.07509 -0.20596 0.01963 0.03849 0.28604 23 11 C 1S -0.01086 0.00308 -0.20536 -0.02391 -0.01616 24 1PX -0.00026 0.01143 -0.06665 0.17240 -0.00050 25 1PY 0.02357 0.00183 0.62742 -0.02439 -0.01602 26 1PZ -0.00051 -0.00453 -0.02803 -0.39910 0.04757 27 12 C 1S 0.01085 0.00308 0.20501 -0.02583 -0.01612 28 1PX 0.00031 0.01143 0.06970 0.17177 -0.00039 29 1PY 0.02358 -0.00187 0.62754 0.01820 0.01629 30 1PZ 0.00050 -0.00452 0.02424 -0.39960 0.04759 31 13 H 1S -0.00330 -0.00744 -0.16832 -0.36500 0.06311 32 14 H 1S -0.00909 0.00538 -0.16348 0.41303 -0.02795 33 15 H 1S 0.00910 0.00536 0.16734 0.41172 -0.02786 34 16 H 1S 0.00331 -0.00744 0.16510 -0.36661 0.06320 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21325 0.16689 0.39966 -0.00853 0.18662 2 1PX 0.23187 -0.01926 -0.04565 -0.01070 -0.05070 3 1PY -0.03895 -0.11590 0.14246 -0.01563 0.36975 4 1PZ -0.34155 0.15099 0.14481 -0.01125 -0.00758 5 2 H 1S -0.14853 0.00148 -0.38417 0.00050 -0.43422 6 3 H 1S 0.20164 -0.31400 -0.32131 -0.00290 -0.02495 7 4 C 1S -0.35203 -0.34051 -0.00649 -0.07385 0.15167 8 1PX 0.24874 -0.13140 0.05828 -0.04243 -0.07890 9 1PY -0.03143 0.05536 -0.03318 -0.00445 -0.28406 10 1PZ -0.17398 0.15565 -0.08053 0.07027 0.10157 11 5 H 1S 0.04795 0.39993 -0.05166 0.11407 0.10990 12 6 C 1S 0.35214 0.34033 -0.00620 0.07392 -0.15092 13 1PX -0.24878 0.13150 0.05841 0.04239 0.07838 14 1PY -0.03087 0.05514 0.03327 -0.00462 -0.28484 15 1PZ 0.17389 -0.15556 -0.08061 -0.07025 -0.10188 16 7 C 1S -0.21326 -0.16699 0.39976 0.00829 -0.18659 17 1PX -0.23200 0.01903 -0.04593 0.01070 0.05122 18 1PY -0.03840 -0.11587 -0.14264 -0.01563 0.36972 19 1PZ 0.34150 -0.15115 0.14483 0.01121 0.00811 20 8 H 1S -0.04814 -0.39970 -0.05184 -0.11412 -0.11090 21 9 H 1S 0.14849 -0.00135 -0.38447 -0.00031 0.43429 22 10 H 1S -0.20157 0.31414 -0.32126 0.00310 0.02445 23 11 C 1S 0.00716 0.08886 0.09912 -0.47067 0.02659 24 1PX -0.01920 -0.03855 -0.02242 0.13212 0.00500 25 1PY -0.00763 -0.02366 0.06807 0.03098 -0.04019 26 1PZ -0.00279 0.01459 -0.01958 -0.06256 -0.02925 27 12 C 1S -0.00716 -0.08890 0.09932 0.47084 -0.02641 28 1PX 0.01921 0.03851 -0.02266 -0.13213 -0.00510 29 1PY -0.00768 -0.02373 -0.06779 0.03119 -0.04031 30 1PZ 0.00275 -0.01451 -0.01960 0.06245 0.02921 31 13 H 1S -0.00446 -0.03584 -0.10350 0.25271 -0.01884 32 14 H 1S -0.00311 -0.07167 -0.07825 0.40780 0.02345 33 15 H 1S 0.00313 0.07166 -0.07827 -0.40790 -0.02359 34 16 H 1S 0.00442 0.03595 -0.10355 -0.25296 0.01864 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09255 0.00200 0.10168 -0.31176 2 1PX 0.12670 0.00423 -0.04618 0.02350 3 1PY 0.14351 -0.02450 -0.01088 0.08957 4 1PZ -0.22887 0.01091 0.05668 -0.17364 5 2 H 1S -0.19966 0.02389 -0.06198 0.10424 6 3 H 1S 0.17212 -0.01703 -0.12803 0.38443 7 4 C 1S -0.29800 -0.01252 0.01755 -0.06273 8 1PX -0.06839 0.01064 0.03837 -0.19802 9 1PY -0.24369 0.02383 0.01460 -0.05178 10 1PZ 0.12836 -0.01421 -0.02842 0.26136 11 5 H 1S 0.39648 -0.01133 -0.05100 0.28376 12 6 C 1S -0.29840 0.01279 0.01739 0.06276 13 1PX -0.06770 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0.00305 1.08812 4 1PZ 0.03544 -0.02442 -0.04789 1.07118 5 2 H 1S 0.55287 -0.07203 0.80678 -0.10578 0.86534 6 3 H 1S 0.55216 -0.24692 -0.30611 0.70784 -0.00634 7 4 C 1S 0.29853 0.33375 -0.25648 -0.27035 -0.01343 8 1PX -0.36380 0.19713 0.34394 0.51624 0.01601 9 1PY 0.23926 0.30638 -0.06723 -0.18135 -0.00253 10 1PZ 0.25177 0.62738 -0.12837 0.07668 -0.00268 11 5 H 1S -0.01270 -0.01419 0.00703 0.02011 -0.01991 12 6 C 1S -0.00277 -0.00241 0.01311 -0.00891 0.04892 13 1PX -0.00710 0.00218 0.01878 -0.01477 0.00318 14 1PY -0.00747 -0.02565 0.01552 0.00070 0.06705 15 1PZ -0.01580 -0.02082 0.00115 -0.01489 0.00972 16 7 C 1S -0.03376 0.04147 0.02944 0.01853 0.01343 17 1PX 0.04134 -0.22926 -0.07201 -0.12782 -0.01320 18 1PY -0.02952 0.07264 0.02701 0.04478 0.00998 19 1PZ 0.01849 -0.12794 -0.04447 -0.11501 -0.00217 20 8 H 1S 0.03981 0.05910 -0.02673 -0.02000 -0.01274 21 9 H 1S 0.01343 -0.01324 -0.00995 -0.00218 0.00219 22 10 H 1S 0.00453 -0.00090 -0.01641 0.00241 0.00060 23 11 C 1S 0.01374 -0.10908 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13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10058 13 1PX -0.00771 0.05277 1.00949 14 1PY -0.01994 -0.02907 -0.02696 0.99316 15 1PZ -0.01002 -0.03458 -0.00518 0.02302 1.05073 16 7 C 1S 0.03980 0.29851 -0.36449 -0.23831 0.25168 17 1PX 0.05918 0.33444 0.19532 -0.30704 0.62770 18 1PY 0.02658 0.25562 -0.34454 -0.06558 0.12680 19 1PZ -0.01999 -0.27033 0.51665 0.18003 0.07670 20 8 H 1S -0.01510 0.56721 0.42493 -0.38061 -0.56418 21 9 H 1S -0.01274 -0.01342 0.01604 0.00249 -0.00266 22 10 H 1S 0.00760 0.00168 0.02996 0.00602 0.00072 23 11 C 1S 0.00421 -0.00625 0.03935 -0.00585 0.02950 24 1PX 0.02534 -0.01328 0.21633 -0.02357 0.17269 25 1PY 0.00140 -0.00011 0.02908 -0.00580 0.02445 26 1PZ 0.00862 -0.00547 0.08630 -0.01123 0.06743 27 12 C 1S 0.00346 -0.00180 0.02101 -0.00433 0.02366 28 1PX 0.00329 -0.00222 -0.00771 -0.00047 -0.01327 29 1PY -0.00007 0.00068 -0.02386 0.00603 -0.02093 30 1PZ 0.00160 0.00571 0.00273 -0.00785 0.00325 31 13 H 1S 0.00669 0.00161 -0.00248 -0.00098 -0.00104 32 14 H 1S 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0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00960 9 1PY 0.00000 0.00000 0.00000 0.99301 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10058 13 1PX 0.00000 0.00000 1.00949 14 1PY 0.00000 0.00000 0.00000 0.99316 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05073 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12396 17 1PX 0.00000 0.98513 18 1PY 0.00000 0.00000 1.08813 19 1PZ 0.00000 0.00000 0.00000 1.07116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86535 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11574 27 12 C 1S 0.00000 1.11898 28 1PX 0.00000 0.00000 1.02285 29 1PY 0.00000 0.00000 0.00000 1.02273 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85616 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85616 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98521 3 1PY 1.08812 4 1PZ 1.07118 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.10057 8 1PX 1.00960 9 1PY 0.99301 10 1PZ 1.05068 11 5 H 1S 0.86250 12 6 C 1S 1.10058 13 1PX 1.00949 14 1PY 0.99316 15 1PZ 1.05073 16 7 C 1S 1.12396 17 1PX 0.98513 18 1PY 1.08813 19 1PZ 1.07116 20 8 H 1S 0.86249 21 9 H 1S 0.86535 22 10 H 1S 0.85080 23 11 C 1S 1.11899 24 1PX 1.02282 25 1PY 1.02278 26 1PZ 1.11574 27 12 C 1S 1.11898 28 1PX 1.02285 29 1PY 1.02273 30 1PZ 1.11572 31 13 H 1S 0.85616 32 14 H 1S 0.86255 33 15 H 1S 0.86255 34 16 H 1S 0.85616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268473 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865341 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153867 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153957 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268382 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862495 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850804 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280330 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280278 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856160 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856163 Mulliken charges: 1 1 C -0.268473 2 H 0.134659 3 H 0.149203 4 C -0.153867 5 H 0.137498 6 C -0.153957 7 C -0.268382 8 H 0.137505 9 H 0.134649 10 H 0.149196 11 C -0.280330 12 C -0.280278 13 H 0.143840 14 H 0.137453 15 H 0.137448 16 H 0.143837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015388 4 C -0.016369 6 C -0.016452 7 C 0.015463 11 C 0.000964 12 C 0.001007 APT charges: 1 1 C -0.219803 2 H 0.154872 3 H 0.122244 4 C -0.194221 5 H 0.154251 6 C -0.194495 7 C -0.219599 8 H 0.154294 9 H 0.154890 10 H 0.122218 11 C -0.303732 12 C -0.303713 13 H 0.135672 14 H 0.150688 15 H 0.150676 16 H 0.135682 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057313 4 C -0.039969 6 C -0.040201 7 C 0.057508 11 C -0.017372 12 C -0.017354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5324 Y= 0.0003 Z= 0.1474 Tot= 0.5524 N-N= 1.440476659390D+02 E-N=-2.461452709251D+02 KE=-2.102713589796D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075211 2 O -0.952685 -0.971448 3 O -0.926215 -0.941264 4 O -0.805954 -0.818319 5 O -0.751854 -0.777576 6 O -0.656484 -0.680198 7 O -0.619262 -0.613091 8 O -0.588246 -0.586477 9 O -0.530462 -0.499583 10 O -0.512355 -0.489819 11 O -0.501740 -0.505151 12 O -0.462322 -0.453848 13 O -0.461043 -0.480574 14 O -0.440198 -0.447693 15 O -0.429243 -0.457710 16 O -0.327554 -0.360873 17 O -0.325323 -0.354733 18 V 0.017342 -0.260059 19 V 0.030653 -0.254572 20 V 0.098271 -0.218327 21 V 0.184947 -0.168035 22 V 0.193664 -0.188128 23 V 0.209702 -0.151699 24 V 0.210088 -0.237071 25 V 0.216298 -0.211590 26 V 0.218235 -0.178873 27 V 0.224921 -0.243724 28 V 0.229019 -0.244550 29 V 0.234959 -0.245841 30 V 0.238254 -0.189022 31 V 0.239732 -0.207082 32 V 0.244449 -0.201758 33 V 0.244617 -0.228604 34 V 0.249280 -0.209636 Total kinetic energy from orbitals=-2.102713589796D+01 Exact polarizability: 62.776 0.005 67.147 -6.705 0.010 33.560 Approx polarizability: 52.496 0.006 60.142 -7.633 0.011 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -949.2699 -2.9210 -0.7593 -0.0066 0.2271 2.2286 Low frequencies --- 3.8954 144.9043 200.5694 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5100272 4.9016272 3.6307616 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 -- -949.2699 144.9042 200.5694 Red. masses -- 6.8313 2.0447 4.7332 Frc consts -- 3.6269 0.0253 0.1122 IR Inten -- 15.6988 0.5760 2.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.11 2 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 3 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 4 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 7 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.15 -0.10 8 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 9 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.02 -0.21 -0.09 12 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 13 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 14 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 15 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 16 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.2670 355.0990 406.9041 Red. masses -- 2.6563 2.7479 2.0299 Frc consts -- 0.1160 0.2042 0.1980 IR Inten -- 0.4114 0.6354 1.2583 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 2 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 3 1 0.12 -0.22 0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 8 1 -0.33 -0.04 -0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 9 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 10 1 0.13 0.22 0.14 0.02 -0.47 0.07 0.28 0.02 0.13 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 12 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 13 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 14 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 15 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 16 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.3225 592.4207 662.0205 Red. masses -- 3.6313 2.3566 1.0870 Frc consts -- 0.4673 0.4873 0.2807 IR Inten -- 3.5507 3.2369 6.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 3 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 4 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 0.22 -0.22 -0.04 0.08 -0.03 0.00 -0.01 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 8 1 -0.25 0.07 -0.22 0.22 -0.05 -0.08 -0.03 0.00 -0.01 9 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 10 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 11 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 13 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.08 -0.08 14 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 15 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 16 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.07 -0.08 10 11 12 A A A Frequencies -- 713.0181 796.8225 863.1616 Red. masses -- 1.1620 1.2234 1.0314 Frc consts -- 0.3481 0.4577 0.4527 IR Inten -- 23.7576 0.0023 9.0516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 3 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 5 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 7 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 -0.28 0.03 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 9 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 10 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 11 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 12 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 13 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.05 -0.42 -0.26 14 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 15 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.21 -0.42 -0.16 16 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.42 -0.26 13 14 15 A A A Frequencies -- 897.8856 924.2109 926.9623 Red. masses -- 1.2699 1.1335 1.0663 Frc consts -- 0.6032 0.5704 0.5398 IR Inten -- 8.9728 26.7188 0.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 1 0.32 0.02 -0.06 0.45 0.03 0.02 0.01 0.00 -0.02 3 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 5 1 0.20 0.06 0.20 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 7 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.20 -0.06 0.20 -0.33 0.02 -0.27 0.00 -0.02 0.03 9 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.05 0.01 0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 12 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 13 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 14 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 16 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.6985 973.5149 1035.6085 Red. masses -- 1.3243 1.4211 1.1319 Frc consts -- 0.7111 0.7935 0.7152 IR Inten -- 5.4637 2.0859 0.7687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 2 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 3 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 5 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 7 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 8 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 9 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 10 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 11 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 13 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 14 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 15 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 16 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8651 1092.2618 1092.6782 Red. masses -- 1.4823 1.2164 1.3279 Frc consts -- 0.9589 0.8550 0.9341 IR Inten -- 10.1388 108.2880 5.0310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.07 0.02 0.05 0.05 0.03 0.03 2 1 -0.39 0.05 0.28 -0.30 -0.04 -0.16 -0.27 -0.02 -0.07 3 1 0.15 -0.31 -0.10 -0.38 -0.07 -0.13 -0.26 -0.12 -0.13 4 6 -0.01 -0.06 0.07 0.00 0.01 -0.03 -0.01 -0.02 0.00 5 1 -0.04 -0.20 -0.06 0.00 0.04 0.00 0.00 -0.09 -0.04 6 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 0.01 -0.01 0.01 7 6 0.01 0.10 0.04 0.05 -0.01 0.04 -0.07 0.04 -0.04 8 1 0.04 -0.20 0.06 0.00 -0.07 0.01 0.00 -0.07 0.04 9 1 0.39 0.05 -0.28 -0.20 0.03 -0.13 0.36 -0.04 0.12 10 1 -0.15 -0.31 0.10 -0.27 0.03 -0.09 0.38 -0.14 0.17 11 6 -0.03 0.00 -0.01 0.06 0.01 0.02 0.08 0.01 0.02 12 6 0.03 0.00 0.01 0.03 -0.01 0.02 -0.09 0.01 -0.02 13 1 0.20 0.04 0.05 -0.41 -0.08 -0.12 -0.28 0.00 -0.05 14 1 0.13 0.02 0.08 -0.34 -0.09 -0.18 -0.21 -0.08 -0.10 15 1 -0.13 0.02 -0.08 -0.26 0.06 -0.13 0.31 -0.10 0.16 16 1 -0.20 0.04 -0.05 -0.30 0.08 -0.09 0.40 -0.03 0.09 22 23 24 A A A Frequencies -- 1132.3970 1176.4382 1247.8395 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3235 3.2350 0.8761 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 2 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 3 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 8 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 9 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 10 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 14 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 15 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 16 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0746 1306.1302 1324.1508 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0480 1.1491 IR Inten -- 4.1882 0.3252 23.9201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 1 -0.16 0.02 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 3 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 4 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 6 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.19 0.29 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 9 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 10 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 13 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 15 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 16 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2321 1388.7051 1443.9832 Red. masses -- 1.1035 2.1698 3.9002 Frc consts -- 1.1470 2.4654 4.7914 IR Inten -- 9.6542 15.5402 1.3732 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 0.03 0.08 0.06 2 1 -0.26 0.00 0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 3 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 0.05 -0.21 -0.04 5 1 -0.05 0.17 0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 0.05 0.21 -0.04 7 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 8 1 0.06 0.17 -0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 9 1 0.26 -0.01 -0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 10 1 0.15 0.44 -0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 11 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 12 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.25 -0.03 13 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 0.30 -0.06 -0.12 14 1 0.00 0.00 0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 15 1 0.00 0.00 -0.01 0.05 0.02 0.08 0.14 0.04 0.31 16 1 0.00 -0.02 0.01 0.08 0.03 -0.02 0.30 0.05 -0.12 31 32 33 A A A Frequencies -- 1605.9461 1609.7904 2704.6728 Red. masses -- 8.9505 7.0494 1.0872 Frc consts -- 13.6007 10.7632 4.6858 IR Inten -- 1.5954 0.1667 0.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.13 0.20 -0.19 -0.20 0.00 0.01 -0.01 2 1 0.05 -0.09 -0.05 -0.02 -0.16 0.09 0.01 -0.08 0.00 3 1 0.11 0.13 -0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 4 6 -0.14 0.35 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 5 1 0.01 0.03 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 6 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 7 6 0.12 0.15 -0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 8 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 9 1 0.05 0.09 -0.04 0.02 -0.16 -0.09 -0.01 -0.08 0.00 10 1 0.11 -0.14 -0.02 -0.09 0.16 0.09 0.05 -0.05 -0.14 11 6 0.01 0.39 0.00 0.01 0.01 0.01 -0.02 0.00 0.05 12 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 13 1 0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 14 1 -0.11 0.00 0.18 -0.06 -0.03 -0.02 0.24 -0.27 -0.33 15 1 -0.11 0.00 0.18 0.05 -0.03 0.02 -0.24 -0.27 0.33 16 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 34 35 36 A A A Frequencies -- 2708.7229 2711.7565 2735.7991 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4550 10.0005 86.9537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.05 -0.35 0.01 0.05 -0.37 0.01 -0.01 0.06 0.00 3 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 0.01 0.01 -0.03 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.09 0.08 -0.11 0.11 0.10 -0.14 -0.02 -0.02 0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 9 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 -0.01 -0.06 0.00 10 1 -0.18 0.16 0.53 0.16 -0.16 -0.48 0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 13 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 0.06 0.27 -0.39 14 1 0.03 -0.04 -0.04 -0.06 0.07 0.09 0.24 -0.29 -0.34 15 1 0.03 0.03 -0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 16 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0824 2758.4620 2762.6050 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7208 4.7288 IR Inten -- 65.9161 90.9087 28.2934 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 2 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 3 1 -0.04 -0.03 0.11 -0.02 -0.03 0.07 -0.10 -0.13 0.32 4 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.01 -0.01 0.02 6 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 8 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 9 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 10 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 13 1 -0.01 -0.02 0.04 -0.07 -0.21 0.35 -0.04 -0.13 0.21 14 1 0.01 -0.01 -0.02 0.19 -0.19 -0.28 0.11 -0.12 -0.16 15 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.11 0.16 16 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7603 2771.6839 2774.1712 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8178 4.7522 4.7723 IR Inten -- 117.9582 24.7785 140.6675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 2 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 3 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 4 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 6 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 8 1 0.33 -0.29 -0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 9 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 10 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.18 11 6 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 12 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 13 1 0.03 0.10 -0.17 0.04 0.11 -0.20 0.07 0.22 -0.37 14 1 -0.07 0.07 0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 15 1 -0.07 -0.07 0.11 -0.13 -0.13 0.18 0.21 0.22 -0.31 16 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 -0.07 0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.21723 466.80606 734.91344 X 0.99964 0.00050 -0.02684 Y -0.00050 1.00000 0.00003 Z 0.02684 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18555 0.11786 Rotational constants (GHZ): 4.39948 3.86615 2.45572 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.4 (Joules/Mol) 81.09331 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.48 288.57 391.73 510.91 585.44 (Kelvin) 672.37 852.36 952.50 1025.87 1146.45 1241.90 1291.86 1329.73 1333.69 1373.60 1400.67 1490.01 1507.64 1571.52 1572.12 1629.26 1692.63 1795.36 1867.64 1879.23 1905.16 1911.03 1998.03 2077.57 2310.60 2316.13 3891.42 3897.24 3901.61 3936.20 3959.63 3968.81 3974.77 3976.43 3987.83 3991.41 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099765 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= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.511 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 11.936 Vibration 1 0.616 1.908 2.738 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.323 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129202D-45 -45.888732 -105.662711 Total V=0 0.357280D+14 13.553009 31.206956 Vib (Bot) 0.329178D-58 -58.482569 -134.661093 Vib (Bot) 1 0.140136D+01 0.146549 0.337441 Vib (Bot) 2 0.993930D+00 -0.002644 -0.006089 Vib (Bot) 3 0.709001D+00 -0.149353 -0.343899 Vib (Bot) 4 0.517844D+00 -0.285801 -0.658080 Vib (Bot) 5 0.435806D+00 -0.360707 -0.830559 Vib (Bot) 6 0.361751D+00 -0.441591 -1.016800 Vib (Bot) 7 0.254013D+00 -0.595144 -1.370370 Vib (V=0) 0.910273D+01 0.959172 2.208574 Vib (V=0) 1 0.198788D+01 0.298391 0.687071 Vib (V=0) 2 0.161261D+01 0.207529 0.477853 Vib (V=0) 3 0.136757D+01 0.135950 0.313037 Vib (V=0) 4 0.121984D+01 0.086301 0.198716 Vib (V=0) 5 0.116327D+01 0.065680 0.151235 Vib (V=0) 6 0.111714D+01 0.048108 0.110773 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 0.134289D+06 5.128040 11.807748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069158 -0.000006477 0.000008497 2 1 -0.000008734 -0.000008542 0.000008766 3 1 0.000014266 0.000002351 -0.000006768 4 6 -0.000029178 0.000088595 -0.000046492 5 1 -0.000008492 -0.000000866 0.000006317 6 6 0.000007879 -0.000101614 -0.000048649 7 6 0.000042402 0.000044216 0.000020240 8 1 -0.000007090 -0.000002053 0.000005181 9 1 -0.000005927 0.000002781 0.000004206 10 1 0.000014500 -0.000000619 -0.000001022 11 6 -0.000030463 -0.000103980 0.000022681 12 6 -0.000035795 0.000088230 0.000014442 13 1 -0.000004767 -0.000005923 -0.000005204 14 1 -0.000003399 0.000006275 0.000011885 15 1 0.000007112 -0.000005439 0.000007207 16 1 -0.000021472 0.000003063 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103980 RMS 0.000034166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084963 RMS 0.000014737 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 --- -0.08750 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02313 0.02463 0.02488 0.02804 0.02905 Eigenvalues --- 0.03425 0.03794 0.04041 0.04062 0.04173 Eigenvalues --- 0.04479 0.05027 0.05609 0.05697 0.08645 Eigenvalues --- 0.10728 0.10906 0.12441 0.22403 0.22427 Eigenvalues --- 0.24373 0.24678 0.26449 0.26860 0.26885 Eigenvalues --- 0.27133 0.27336 0.27743 0.38999 0.54576 Eigenvalues --- 0.54987 0.63948 Eigenvectors required to have negative eigenvalues: R12 R4 R7 R14 D51 1 -0.54060 -0.54041 -0.15197 0.15135 -0.14979 D47 D25 D7 R8 R3 1 0.14975 -0.13688 0.13684 0.13133 0.13128 Angle between quadratic step and forces= 78.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019627 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.60734 0.00005 0.00000 0.00004 0.00004 2.60738 R4 3.99654 -0.00004 0.00000 -0.00028 -0.00028 3.99626 R5 4.30088 -0.00002 0.00000 -0.00102 -0.00102 4.29987 R6 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66668 -0.00006 0.00000 -0.00007 -0.00007 2.66661 R8 2.60738 0.00006 0.00000 0.00000 0.00000 2.60738 R9 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R10 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R11 2.05142 0.00001 0.00000 -0.00001 -0.00001 2.05141 R12 3.99547 -0.00004 0.00000 0.00079 0.00079 3.99626 R13 4.30028 -0.00001 0.00000 -0.00041 -0.00041 4.29987 R14 2.61108 0.00008 0.00000 0.00006 0.00006 2.61114 R15 2.04718 0.00001 0.00000 0.00001 0.00001 2.04720 R16 2.04616 0.00001 0.00000 0.00002 0.00002 2.04619 R17 2.04621 0.00001 0.00000 -0.00002 -0.00002 2.04619 R18 2.04721 0.00001 0.00000 -0.00001 -0.00001 2.04720 A1 1.97866 0.00000 0.00000 -0.00005 -0.00005 1.97862 A2 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A3 1.78099 0.00001 0.00000 0.00035 0.00035 1.78134 A4 2.12514 0.00000 0.00000 0.00007 0.00007 2.12521 A5 1.52571 0.00000 0.00000 -0.00034 -0.00034 1.52537 A6 1.74404 -0.00001 0.00000 -0.00003 -0.00003 1.74401 A7 1.41957 0.00000 0.00000 0.00037 0.00037 1.41994 A8 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A9 2.10677 0.00001 0.00000 0.00007 0.00007 2.10684 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10673 0.00001 0.00000 0.00011 0.00011 2.10684 A12 2.06547 -0.00001 0.00000 -0.00002 -0.00002 2.06545 A13 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A14 2.11107 0.00000 0.00000 0.00006 0.00006 2.11113 A15 2.12508 0.00000 0.00000 0.00013 0.00013 2.12521 A16 1.74432 -0.00001 0.00000 -0.00031 -0.00031 1.74401 A17 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A18 1.78105 0.00001 0.00000 0.00030 0.00030 1.78134 A19 1.52589 0.00000 0.00000 -0.00052 -0.00052 1.52537 A20 1.41945 0.00000 0.00000 0.00049 0.00049 1.41994 A21 1.91781 0.00000 0.00000 0.00009 0.00009 1.91790 A22 1.57224 -0.00001 0.00000 -0.00015 -0.00015 1.57209 A23 1.56397 0.00001 0.00000 0.00003 0.00003 1.56401 A24 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A25 2.11029 0.00000 0.00000 -0.00016 -0.00016 2.11013 A26 1.99312 0.00000 0.00000 0.00013 0.00013 1.99325 A27 1.91795 0.00000 0.00000 -0.00006 -0.00006 1.91790 A28 1.56406 0.00001 0.00000 -0.00006 -0.00006 1.56401 A29 1.57258 -0.00001 0.00000 -0.00050 -0.00050 1.57209 A30 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A31 2.10561 0.00000 0.00000 0.00013 0.00013 2.10574 A32 1.99306 0.00000 0.00000 0.00018 0.00018 1.99325 A33 1.38549 -0.00001 0.00000 0.00001 0.00001 1.38550 A34 1.38546 -0.00001 0.00000 0.00005 0.00005 1.38550 D1 1.38470 0.00001 0.00000 0.00023 0.00023 1.38493 D2 -2.14238 0.00001 0.00000 0.00024 0.00024 -2.14214 D3 -0.39566 0.00000 0.00000 0.00000 0.00000 -0.39566 D4 -0.01206 0.00000 0.00000 -0.00013 -0.00013 -0.01219 D5 -2.97109 -0.00001 0.00000 -0.00050 -0.00050 -2.97159 D6 -2.73940 0.00000 0.00000 -0.00013 -0.00013 -2.73953 D7 0.58475 -0.00001 0.00000 -0.00050 -0.00050 0.58425 D8 1.91844 0.00000 0.00000 0.00028 0.00028 1.91871 D9 -1.04060 -0.00001 0.00000 -0.00009 -0.00009 -1.04069 D10 3.08785 0.00000 0.00000 0.00000 0.00000 3.08785 D11 0.94355 0.00000 0.00000 -0.00001 -0.00001 0.94354 D12 -1.04957 0.00000 0.00000 -0.00014 -0.00014 -1.04971 D13 -1.21698 0.00000 0.00000 -0.00010 -0.00010 -1.21709 D14 2.92190 0.00000 0.00000 -0.00012 -0.00012 2.92179 D15 0.92879 0.00000 0.00000 -0.00025 -0.00025 0.92854 D16 0.90892 0.00000 0.00000 -0.00010 -0.00010 0.90882 D17 -1.23538 0.00000 0.00000 -0.00011 -0.00011 -1.23549 D18 3.05469 0.00000 0.00000 -0.00024 -0.00024 3.05445 D19 0.87124 -0.00001 0.00000 -0.00011 -0.00011 0.87113 D20 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D21 2.96233 0.00001 0.00000 0.00028 0.00028 2.96261 D22 -2.96213 -0.00001 0.00000 -0.00048 -0.00048 -2.96261 D23 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D24 2.97139 0.00001 0.00000 0.00021 0.00021 2.97159 D25 -0.58508 0.00001 0.00000 0.00083 0.00083 -0.58425 D26 1.04065 0.00001 0.00000 0.00004 0.00004 1.04069 D27 0.01240 0.00000 0.00000 -0.00021 -0.00021 0.01219 D28 2.73912 0.00000 0.00000 0.00042 0.00042 2.73953 D29 -1.91834 0.00000 0.00000 -0.00038 -0.00038 -1.91871 D30 2.14283 -0.00001 0.00000 -0.00069 -0.00069 2.14214 D31 -1.38482 -0.00001 0.00000 -0.00011 -0.00011 -1.38493 D32 0.39567 0.00000 0.00000 -0.00001 -0.00001 0.39566 D33 -0.90875 0.00000 0.00000 -0.00007 -0.00007 -0.90882 D34 -3.05448 0.00000 0.00000 0.00003 0.00003 -3.05445 D35 1.23565 0.00000 0.00000 -0.00016 -0.00016 1.23549 D36 -3.08773 0.00000 0.00000 -0.00012 -0.00012 -3.08785 D37 1.04973 0.00000 0.00000 -0.00002 -0.00002 1.04971 D38 -0.94333 0.00000 0.00000 -0.00021 -0.00021 -0.94354 D39 1.21714 0.00000 0.00000 -0.00005 -0.00005 1.21709 D40 -0.92859 0.00000 0.00000 0.00005 0.00005 -0.92854 D41 -2.92165 0.00000 0.00000 -0.00014 -0.00014 -2.92179 D42 -0.87095 0.00001 0.00000 -0.00018 -0.00018 -0.87113 D43 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D44 1.78045 0.00001 0.00000 -0.00003 -0.00003 1.78043 D45 -1.78918 0.00001 0.00000 0.00072 0.00072 -1.78847 D46 1.78846 -0.00001 0.00000 0.00001 0.00001 1.78847 D47 -2.71416 0.00000 0.00000 -0.00013 -0.00013 -2.71429 D48 -0.00061 0.00001 0.00000 0.00061 0.00061 0.00000 D49 -1.78052 -0.00001 0.00000 0.00009 0.00009 -1.78043 D50 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D51 2.71360 0.00001 0.00000 0.00069 0.00069 2.71429 D52 -0.39875 0.00000 0.00000 -0.00001 -0.00001 -0.39876 D53 1.57520 0.00000 0.00000 0.00007 0.00007 1.57527 D54 -1.96806 0.00000 0.00000 0.00014 0.00014 -1.96792 D55 0.39875 0.00000 0.00000 0.00001 0.00001 0.39876 D56 -1.57540 0.00000 0.00000 0.00013 0.00013 -1.57527 D57 1.96848 0.00000 0.00000 -0.00056 -0.00056 1.96792 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-4.552707D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.1149 -DE/DX = 0.0 ! ! R5 R(3,14) 2.2759 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.3798 -DE/DX = 0.0001 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,12) 2.1143 -DE/DX = 0.0 ! ! R13 R(10,15) 2.2756 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3817 -DE/DX = 0.0001 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3691 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9595 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0432 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7615 -DE/DX = 0.0 ! ! A5 A(3,1,11) 87.4168 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9262 -DE/DX = 0.0 ! ! A7 A(1,3,14) 81.3354 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1421 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7092 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3413 -DE/DX = 0.0 ! ! A11 A(4,6,7) 120.7065 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.3426 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.143 -DE/DX = 0.0 ! ! A14 A(6,7,9) 120.9553 -DE/DX = 0.0 ! ! A15 A(6,7,10) 121.7581 -DE/DX = 0.0 ! ! A16 A(6,7,12) 99.9423 -DE/DX = 0.0 ! ! A17 A(9,7,10) 113.3647 -DE/DX = 0.0 ! ! A18 A(9,7,12) 102.0465 -DE/DX = 0.0 ! ! A19 A(10,7,12) 87.4273 -DE/DX = 0.0 ! ! A20 A(7,10,15) 81.3286 -DE/DX = 0.0 ! ! A21 A(1,11,12) 109.8823 -DE/DX = 0.0 ! ! A22 A(1,11,13) 90.0825 -DE/DX = 0.0 ! ! A23 A(1,11,14) 89.6091 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.647 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9109 -DE/DX = 0.0 ! ! A26 A(13,11,14) 114.1972 -DE/DX = 0.0 ! ! A27 A(7,12,11) 109.8907 -DE/DX = 0.0 ! ! A28 A(7,12,15) 89.6142 -DE/DX = 0.0 ! ! A29 A(7,12,16) 90.1024 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.9048 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.6425 -DE/DX = 0.0 ! ! A32 A(15,12,16) 114.1942 -DE/DX = 0.0 ! ! A33 A(3,14,11) 79.383 -DE/DX = 0.0 ! ! A34 A(10,15,12) 79.3808 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) 79.3373 -DE/DX = 0.0 ! ! D2 D(4,1,3,14) -122.7493 -DE/DX = 0.0 ! ! D3 D(11,1,3,14) -22.6697 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -0.6908 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -170.2311 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -156.9559 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 33.5038 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) 109.9185 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) -59.6218 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 176.9209 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 54.0615 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -60.1357 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -69.7279 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 167.4128 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 53.2156 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 52.0773 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -70.782 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) 175.0208 -DE/DX = 0.0 ! ! D19 D(1,3,14,11) 49.9184 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 0.0071 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) 169.7292 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -169.7176 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 0.0045 -DE/DX = 0.0 ! ! D24 D(4,6,7,9) 170.248 -DE/DX = 0.0 ! ! D25 D(4,6,7,10) -33.5227 -DE/DX = 0.0 ! ! D26 D(4,6,7,12) 59.6251 -DE/DX = 0.0 ! ! D27 D(8,6,7,9) 0.7104 -DE/DX = 0.0 ! ! D28 D(8,6,7,10) 156.9397 -DE/DX = 0.0 ! ! D29 D(8,6,7,12) -109.9125 -DE/DX = 0.0 ! ! D30 D(6,7,10,15) 122.7753 -DE/DX = 0.0 ! ! D31 D(9,7,10,15) -79.3444 -DE/DX = 0.0 ! ! D32 D(12,7,10,15) 22.6705 -DE/DX = 0.0 ! ! D33 D(6,7,12,11) -52.0676 -DE/DX = 0.0 ! ! D34 D(6,7,12,15) -175.0085 -DE/DX = 0.0 ! ! D35 D(6,7,12,16) 70.7974 -DE/DX = 0.0 ! ! D36 D(9,7,12,11) -176.914 -DE/DX = 0.0 ! ! D37 D(9,7,12,15) 60.1451 -DE/DX = 0.0 ! ! D38 D(9,7,12,16) -54.049 -DE/DX = 0.0 ! ! D39 D(10,7,12,11) 69.7369 -DE/DX = 0.0 ! ! D40 D(10,7,12,15) -53.204 -DE/DX = 0.0 ! ! D41 D(10,7,12,16) -167.3981 -DE/DX = 0.0 ! ! D42 D(7,10,15,12) -49.9018 -DE/DX = 0.0 ! ! D43 D(1,11,12,7) -0.0064 -DE/DX = 0.0 ! ! D44 D(1,11,12,15) 102.0126 -DE/DX = 0.0 ! ! D45 D(1,11,12,16) -102.5127 -DE/DX = 0.0 ! ! D46 D(13,11,12,7) 102.4711 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) -155.5099 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) -0.0351 -DE/DX = 0.0 ! ! D49 D(14,11,12,7) -102.0162 -DE/DX = 0.0 ! ! D50 D(14,11,12,15) 0.0028 -DE/DX = 0.0 ! ! D51 D(14,11,12,16) 155.4776 -DE/DX = 0.0 ! ! D52 D(1,11,14,3) -22.8465 -DE/DX = 0.0 ! ! D53 D(12,11,14,3) 90.252 -DE/DX = 0.0 ! ! D54 D(13,11,14,3) -112.7613 -DE/DX = 0.0 ! ! D55 D(7,12,15,10) 22.8468 -DE/DX = 0.0 ! ! D56 D(11,12,15,10) -90.2636 -DE/DX = 0.0 ! ! 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WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 09:24:58 2018.