Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11816. 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 02-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine 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=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.27669 -1.41929 0.50182 C 1.24509 -0.74449 -0.28309 C 1.31202 0.62914 -0.28582 C 0.41836 1.39794 0.4985 H 0.07666 -1.08282 1.51368 H 0.1316 -2.48236 0.36692 H 1.84587 -1.3222 -0.98423 H 1.96491 1.14239 -0.99088 H 0.36578 2.46756 0.35354 H 0.18139 1.08614 1.50946 C -1.47026 -0.64953 -0.24525 H -2.09752 -1.14755 0.48378 H -1.40172 -1.17212 -1.19209 C -1.41294 0.77002 -0.24607 H -1.98485 1.32065 0.48928 H -1.29589 1.28748 -1.18997 Add virtual bond connecting atoms C11 and C1 Dist= 3.87D+00. Add virtual bond connecting atoms C14 and C4 Dist= 3.92D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4175 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0849 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.05 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3753 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4159 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0894 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0807 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.0742 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.083 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4207 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0821 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.6545 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.3791 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 101.6326 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 113.3589 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 93.8021 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 102.0831 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6532 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.7374 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.1103 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6978 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.0678 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.747 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 119.5921 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.889 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 101.1875 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 113.5219 calculate D2E/DX2 analytically ! ! A17 A(9,4,14) 102.0358 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 93.1346 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 94.334 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 94.7861 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.9386 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.7671 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 118.896 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 118.6077 calculate D2E/DX2 analytically ! ! A25 A(4,14,11) 109.7489 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 93.9361 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 94.1751 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.1248 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 118.8403 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.9747 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -42.4996 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 145.5955 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 169.9232 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -1.9817 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 58.7516 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,7) -113.1533 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -174.4572 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 71.2163 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -51.5691 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) -53.129 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) -167.4555 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) 69.759 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,12) 61.7431 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,13) -52.5834 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,14) -175.3689 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.2149 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -171.676 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 172.0089 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) 0.118 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -169.1679 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 41.9853 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -58.2662 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) 2.8284 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) -146.0184 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,14) 113.7301 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,11) 50.8997 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 173.7915 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -71.7898 calculate D2E/DX2 analytically ! ! D29 D(9,4,14,11) 174.7393 calculate D2E/DX2 analytically ! ! D30 D(9,4,14,15) -62.3689 calculate D2E/DX2 analytically ! ! D31 D(9,4,14,16) 52.0498 calculate D2E/DX2 analytically ! ! D32 D(10,4,14,11) -70.4035 calculate D2E/DX2 analytically ! ! D33 D(10,4,14,15) 52.4883 calculate D2E/DX2 analytically ! ! D34 D(10,4,14,16) 166.907 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,4) 0.3634 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -106.1069 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 106.9824 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,4) 107.3435 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 0.8732 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -146.0374 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,4) -107.0308 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 146.499 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.4117 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 0.276692 -1.419285 0.501823 2 6 0 1.245086 -0.744487 -0.283093 3 6 0 1.312018 0.629139 -0.285824 4 6 0 0.418364 1.397944 0.498498 5 1 0 0.076657 -1.082816 1.513680 6 1 0 0.131596 -2.482355 0.366919 7 1 0 1.845865 -1.322202 -0.984228 8 1 0 1.964913 1.142390 -0.990876 9 1 0 0.365783 2.467559 0.353540 10 1 0 0.181391 1.086138 1.509463 11 6 0 -1.470260 -0.649527 -0.245253 12 1 0 -2.097516 -1.147554 0.483780 13 1 0 -1.401722 -1.172123 -1.192088 14 6 0 -1.412939 0.770021 -0.246067 15 1 0 -1.984848 1.320653 0.489276 16 1 0 -1.295886 1.287481 -1.189970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417474 0.000000 3 C 2.426588 1.375258 0.000000 4 C 2.820791 2.425771 1.415924 0.000000 5 H 1.084933 2.169812 2.774008 2.702134 0.000000 6 H 1.081374 2.163923 3.391292 3.893105 1.810190 7 H 2.163348 1.089165 2.140209 3.411075 3.070333 8 H 3.411806 2.139956 1.089402 2.162257 3.845758 9 H 3.890692 3.390533 2.164240 1.080673 3.746289 10 H 2.702141 2.774147 2.170304 1.084172 2.171485 11 C 2.049998 2.717269 3.062304 2.883089 2.382129 12 H 2.389775 3.453049 3.920950 3.579026 2.406639 13 H 2.397394 2.831031 3.380864 3.574358 3.084601 14 C 2.864830 3.059445 2.728886 2.074207 2.957805 15 H 3.552743 3.910733 3.456631 2.404472 3.328043 16 H 3.558335 3.377552 2.837615 2.408688 3.848624 6 7 8 9 10 6 H 0.000000 7 H 2.471896 0.000000 8 H 4.282924 2.467474 0.000000 9 H 4.955469 4.282821 2.474014 0.000000 10 H 3.747269 3.845656 3.071776 1.810658 0.000000 11 C 2.509971 3.463417 3.945546 3.666856 2.969766 12 H 2.600825 4.211390 4.890990 4.376511 3.351839 13 H 2.549171 3.257691 4.090439 4.331319 3.860617 14 C 3.652299 3.942345 3.478977 2.530813 2.392426 15 H 4.353984 4.881625 4.221758 2.619023 2.405903 16 H 4.321258 4.089422 3.270092 2.556590 3.083800 11 12 13 14 15 11 C 0.000000 12 H 1.083037 0.000000 13 H 1.083651 1.814736 0.000000 14 C 1.420705 2.162965 2.160325 0.000000 15 H 2.164704 2.470783 3.062834 1.082130 0.000000 16 H 2.162151 3.061608 2.461881 1.082783 1.815389 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 -0.276691 1.419285 0.501823 2 6 0 -1.245085 0.744488 -0.283093 3 6 0 -1.312018 -0.629138 -0.285824 4 6 0 -0.418365 -1.397944 0.498498 5 1 0 -0.076656 1.082816 1.513680 6 1 0 -0.131594 2.482355 0.366919 7 1 0 -1.845864 1.322203 -0.984228 8 1 0 -1.964914 -1.142389 -0.990876 9 1 0 -0.365785 -2.467559 0.353540 10 1 0 -0.181392 -1.086138 1.509463 11 6 0 1.470260 0.649526 -0.245253 12 1 0 2.097517 1.147553 0.483780 13 1 0 1.401723 1.172122 -1.192088 14 6 0 1.412938 -0.770022 -0.246067 15 1 0 1.984847 -1.320654 0.489276 16 1 0 1.295885 -1.287482 -1.189970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078898 3.8497472 2.4427583 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.522870200117 2.682060374603 0.948308037183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.352870573179 1.406878286082 -0.534968240137 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 C3 Shell 3 SP 6 bf 9 - 12 -2.479355604286 -1.188898571245 -0.540129082206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.790595339831 -2.641730694958 0.942024697791 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 17 - 17 -0.144859294018 2.046225838391 2.860440652826 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 H6 Shell 6 S 6 bf 18 - 18 -0.248677040956 4.690971335938 0.693376422952 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.488177558218 2.498602241884 -1.859921372318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.713149050863 -2.158801504345 -1.872484271649 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 -0.691233115187 -4.663010184609 0.668093777020 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 -0.342780841834 -2.052503072971 2.852471677724 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 2.778389592771 1.227426173046 -0.463461003269 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.963732330173 2.168559950619 0.914211708567 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.648872258923 2.214989585070 -2.252719846299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.670066656624 -1.455130700921 -0.464999240341 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.750817285305 -2.495675164320 0.924597643394 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 2.448867834779 -2.432988225305 -2.248717406350 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 143.6562071872 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) = 0.109154696146 A.U. after 16 cycles NFock= 15 Conv=0.12D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.60D-01 Max=3.96D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.30D-02 Max=2.41D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.53D-03 Max=3.39D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=6.92D-04 Max=5.46D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.43D-04 Max=1.12D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.22D-05 Max=3.08D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=6.25D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.11D-06 Max=9.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.34D-07 Max=1.70D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.46D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.08D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 56.15 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 -- -1.04855 -0.94738 -0.91560 -0.80720 -0.75032 Alpha occ. eigenvalues -- -0.65384 -0.61510 -0.58512 -0.52344 -0.50782 Alpha occ. eigenvalues -- -0.49669 -0.46839 -0.46051 -0.43825 -0.43005 Alpha occ. eigenvalues -- -0.32867 -0.32470 Alpha virt. eigenvalues -- 0.02316 0.02974 0.10021 0.18722 0.19006 Alpha virt. eigenvalues -- 0.19965 0.21087 0.21591 0.21712 0.22796 Alpha virt. eigenvalues -- 0.23120 0.23439 0.23959 0.24104 0.24248 Alpha virt. eigenvalues -- 0.24288 0.24904 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04855 -0.94738 -0.91560 -0.80720 -0.75032 1 1 C 1S 0.34418 -0.04570 0.47188 0.38157 -0.05187 2 1PX -0.05122 0.12142 -0.05584 0.04514 0.16822 3 1PY -0.09301 0.02841 0.02172 0.08166 0.01083 4 1PZ -0.05452 0.02546 -0.04688 0.11407 0.03354 5 2 C 1S 0.43928 -0.29413 0.27922 -0.25523 -0.18032 6 1PX 0.07866 0.03203 0.08715 0.16375 0.00613 7 1PY -0.08820 0.08448 0.19785 0.19667 -0.12747 8 1PZ 0.05280 -0.00192 0.05904 0.16856 -0.01157 9 3 C 1S 0.43832 -0.30621 -0.26959 -0.25170 0.18327 10 1PX 0.08605 0.02007 -0.06879 0.14395 -0.02158 11 1PY 0.08077 -0.07803 0.20834 -0.21492 -0.12394 12 1PZ 0.05302 -0.00494 -0.05880 0.16849 0.00633 13 4 C 1S 0.34038 -0.06894 -0.47041 0.38484 0.04615 14 1PX -0.04267 0.11781 0.05250 0.03601 -0.16424 15 1PY 0.09808 -0.03990 0.01614 -0.08586 0.02593 16 1PZ -0.05405 0.02858 0.04675 0.11265 -0.03821 17 5 H 1S 0.15627 0.00243 0.18243 0.23799 0.01229 18 6 H 1S 0.12176 0.00069 0.23337 0.22026 -0.00183 19 7 H 1S 0.14613 -0.12095 0.13772 -0.16804 -0.12026 20 8 H 1S 0.14569 -0.12666 -0.13325 -0.16612 0.12368 21 9 H 1S 0.11990 -0.01020 -0.23295 0.22163 -0.00055 22 10 H 1S 0.15471 -0.00625 -0.18295 0.23898 -0.01847 23 11 C 1S 0.26522 0.50948 0.11751 -0.13072 0.41505 24 1PX -0.04696 0.04631 -0.03409 -0.06714 0.06384 25 1PY -0.05404 -0.13425 0.09437 0.08788 0.26427 26 1PZ 0.01063 -0.00852 0.01282 0.06211 -0.01079 27 12 H 1S 0.10726 0.22082 0.07569 -0.03138 0.28806 28 13 H 1S 0.11412 0.20773 0.07848 -0.06433 0.27255 29 14 C 1S 0.26252 0.50334 -0.14313 -0.13794 -0.41496 30 1PX -0.04134 0.05794 0.03674 -0.07344 -0.03890 31 1PY 0.05932 0.13397 0.08334 -0.07735 0.26980 32 1PZ 0.01029 -0.00872 -0.01103 0.06093 0.00926 33 15 H 1S 0.10610 0.21663 -0.08701 -0.03560 -0.28863 34 16 H 1S 0.11283 0.20372 -0.08946 -0.06797 -0.27283 6 7 8 9 10 O O O O O Eigenvalues -- -0.65384 -0.61510 -0.58512 -0.52344 -0.50782 1 1 C 1S -0.23376 0.05477 -0.01159 -0.00348 0.02242 2 1PX -0.14657 0.01096 0.07984 0.21203 0.00061 3 1PY -0.11083 0.34214 0.07724 0.04921 -0.00465 4 1PZ -0.25176 -0.14383 0.17545 0.33700 0.13478 5 2 C 1S 0.28906 0.00577 0.02072 -0.02696 -0.02119 6 1PX -0.06672 -0.14571 -0.21478 -0.23672 -0.12338 7 1PY 0.18671 0.29652 -0.03104 -0.27090 0.11068 8 1PZ -0.11032 -0.23758 -0.10311 -0.12060 -0.06894 9 3 C 1S -0.28861 0.00783 0.01752 -0.02477 -0.02757 10 1PX 0.08421 -0.17400 -0.20817 -0.20953 -0.14396 11 1PY 0.17738 -0.28114 0.05406 0.29214 -0.09702 12 1PZ 0.10906 -0.24021 -0.10128 -0.12023 -0.08489 13 4 C 1S 0.23438 0.05299 -0.00860 -0.00382 0.01796 14 1PX 0.13666 -0.02101 0.07223 0.20641 0.00651 15 1PY -0.12821 -0.33929 -0.08620 -0.06618 -0.04190 16 1PZ 0.24878 -0.14802 0.17584 0.33908 0.11719 17 5 H 1S -0.24454 -0.13406 0.11360 0.24672 0.10929 18 6 H 1S -0.17782 0.26220 0.03894 0.02922 -0.01095 19 7 H 1S 0.26993 0.25893 0.12363 0.03285 0.11632 20 8 H 1S -0.26822 0.26107 0.11966 0.03499 0.12458 21 9 H 1S 0.18019 0.26039 0.04071 0.02564 0.02200 22 10 H 1S 0.24308 -0.13589 0.11541 0.24908 0.08770 23 11 C 1S 0.13575 0.00276 -0.00141 -0.01584 0.03821 24 1PX 0.04530 0.02174 0.21090 -0.07442 -0.16654 25 1PY 0.07938 0.10568 0.02825 0.15693 -0.55364 26 1PZ -0.05816 -0.12093 0.42629 -0.23273 -0.00349 27 12 H 1S 0.07407 -0.00944 0.28521 -0.08878 -0.24048 28 13 H 1S 0.12194 0.10950 -0.24762 0.19081 -0.16862 29 14 C 1S -0.13511 0.00682 -0.00235 -0.01579 0.03587 30 1PX -0.03805 0.01376 0.20589 -0.08867 -0.12022 31 1PY 0.08442 -0.10906 -0.04497 -0.15007 0.56577 32 1PZ 0.05033 -0.12161 0.42703 -0.23674 -0.01033 33 15 H 1S -0.07715 -0.00736 0.28445 -0.09133 -0.24518 34 16 H 1S -0.11777 0.11239 -0.24853 0.19349 -0.16536 11 12 13 14 15 O O O O O Eigenvalues -- -0.49669 -0.46839 -0.46051 -0.43825 -0.43005 1 1 C 1S -0.04257 0.01934 -0.06442 -0.00200 0.02710 2 1PX 0.10113 0.31986 0.12041 -0.13360 -0.09988 3 1PY 0.47042 0.10183 0.07180 0.33279 0.02318 4 1PZ -0.16784 -0.21015 0.25675 -0.00819 -0.27077 5 2 C 1S -0.07444 -0.02095 0.04623 0.04097 -0.01575 6 1PX -0.11767 0.21969 -0.25143 -0.09814 0.18969 7 1PY 0.00861 -0.28719 0.02341 -0.30922 -0.00580 8 1PZ -0.16027 -0.25283 -0.20713 0.25360 0.14894 9 3 C 1S 0.07250 -0.01460 -0.04629 0.04198 0.01661 10 1PX 0.09867 0.22929 0.27151 -0.07346 -0.18752 11 1PY -0.02275 0.26351 0.02613 0.31633 0.01071 12 1PZ 0.16212 -0.26075 0.19321 0.24640 -0.14776 13 4 C 1S 0.04399 0.01415 0.06564 -0.00250 -0.02689 14 1PX -0.06689 0.31018 -0.09143 -0.15316 0.09884 15 1PY 0.47956 -0.12474 0.06702 -0.31723 0.01280 16 1PZ 0.18564 -0.18072 -0.27361 -0.00849 0.26876 17 5 H 1S -0.21434 -0.12033 0.14860 -0.13293 -0.19396 18 6 H 1S 0.35146 0.14473 0.00557 0.25291 0.05088 19 7 H 1S 0.08837 -0.10160 0.25563 -0.20418 -0.18436 20 8 H 1S -0.07478 -0.08367 -0.26847 -0.19649 0.18444 21 9 H 1S -0.35547 0.13647 0.01170 0.25041 -0.05133 22 10 H 1S 0.22490 -0.09928 -0.16162 -0.13081 0.19170 23 11 C 1S -0.02642 0.00352 -0.00126 -0.00298 -0.00245 24 1PX -0.01811 -0.28327 0.13815 0.21108 0.13676 25 1PY -0.03024 -0.02226 -0.00964 -0.17706 -0.00808 26 1PZ -0.06749 0.16117 0.29758 -0.08383 0.35893 27 12 H 1S -0.06551 -0.04404 0.22597 -0.01949 0.25931 28 13 H 1S 0.02771 -0.08842 -0.21803 -0.02710 -0.26839 29 14 C 1S 0.03041 0.00414 0.00145 -0.00111 0.00241 30 1PX 0.01071 -0.26261 -0.15276 0.22380 -0.13308 31 1PY 0.02176 0.04432 0.01061 0.15902 0.00532 32 1PZ 0.06401 0.18233 -0.28773 -0.07301 -0.35683 33 15 H 1S 0.04396 -0.02107 -0.23009 -0.01558 -0.25813 34 16 H 1S -0.04241 -0.10243 0.21042 -0.03486 0.26556 16 17 18 19 20 O O V V V Eigenvalues -- -0.32867 -0.32470 0.02316 0.02974 0.10021 1 1 C 1S -0.04935 0.05395 0.09880 0.05423 0.07108 2 1PX -0.43495 0.14903 0.44351 0.14754 0.35507 3 1PY 0.17400 -0.08537 -0.17047 -0.07437 -0.13253 4 1PZ 0.24374 -0.01232 -0.23575 -0.07891 -0.16482 5 2 C 1S -0.00629 -0.00109 0.00204 -0.01266 0.04831 6 1PX 0.06052 0.38149 -0.21680 0.32818 -0.27483 7 1PY 0.01237 -0.05627 0.05031 -0.02036 0.01433 8 1PZ 0.03878 -0.41294 0.22540 -0.31619 0.31101 9 3 C 1S 0.00254 -0.00477 -0.00175 0.01234 -0.04747 10 1PX 0.26851 0.28205 -0.07010 -0.39295 0.27462 11 1PY 0.02472 -0.00042 -0.03069 -0.00260 -0.01231 12 1PZ -0.35166 -0.22247 0.07968 0.38228 -0.30657 13 4 C 1S 0.07087 -0.00478 0.11043 -0.00647 -0.06535 14 1PX 0.41224 -0.25567 0.49026 0.05914 -0.34974 15 1PY 0.14427 -0.06080 0.14704 0.00150 -0.09654 16 1PZ -0.16453 0.18306 -0.25042 -0.03123 0.15712 17 5 H 1S 0.05394 0.09444 -0.02465 0.07800 -0.02597 18 6 H 1S 0.04613 -0.02477 -0.00558 -0.00164 0.02408 19 7 H 1S -0.06216 0.02545 0.03886 0.02353 0.00939 20 8 H 1S 0.06120 -0.03315 0.04569 -0.00468 -0.00729 21 9 H 1S -0.05004 0.01863 -0.00499 0.00132 -0.02415 22 10 H 1S 0.04165 0.09892 0.01008 -0.08030 0.02614 23 11 C 1S -0.03621 -0.07160 -0.05137 -0.10502 -0.08059 24 1PX 0.44497 0.23321 0.19294 0.46865 0.35276 25 1PY -0.06515 -0.11100 -0.05524 -0.12065 -0.09582 26 1PZ -0.19049 -0.08518 -0.08333 -0.19365 -0.15044 27 12 H 1S 0.06846 -0.03009 -0.06098 0.03173 0.00334 28 13 H 1S 0.07293 -0.04732 -0.05387 0.01843 0.00656 29 14 C 1S -0.03246 -0.07116 -0.09033 0.07029 0.07505 30 1PX -0.09664 0.50893 0.39529 -0.34832 -0.34796 31 1PY 0.05389 0.07828 0.06977 -0.05584 -0.06308 32 1PZ 0.05575 -0.20227 -0.16164 0.13858 0.14382 33 15 H 1S -0.06412 0.03370 -0.04008 -0.05247 -0.00516 34 16 H 1S -0.08284 0.02550 -0.04022 -0.03926 -0.00885 21 22 23 24 25 V V V V V Eigenvalues -- 0.18722 0.19006 0.19965 0.21087 0.21591 1 1 C 1S -0.20439 -0.08559 0.03257 -0.01165 0.20746 2 1PX 0.26033 0.19332 -0.02671 0.00901 -0.16959 3 1PY 0.16527 0.23906 -0.03373 0.03070 0.06494 4 1PZ 0.30191 0.08200 -0.02819 -0.01906 -0.31852 5 2 C 1S 0.13056 -0.01592 0.00801 0.00887 -0.36613 6 1PX 0.33560 0.13119 -0.02145 0.00004 -0.22207 7 1PY 0.11839 0.50710 -0.10125 0.01042 0.13619 8 1PZ 0.28976 0.07304 -0.01893 0.00604 -0.13723 9 3 C 1S 0.12735 0.00214 -0.00650 0.01359 0.38248 10 1PX 0.30487 -0.11971 0.01285 0.00279 0.23852 11 1PY -0.08769 0.53128 -0.10387 -0.00752 0.10274 12 1PZ 0.27845 -0.10716 0.01974 0.00773 0.14337 13 4 C 1S -0.18993 0.11073 -0.03287 -0.01374 -0.21683 14 1PX 0.21803 -0.19815 0.02459 0.00802 0.18023 15 1PY -0.15769 0.27398 -0.03984 -0.02925 0.01478 16 1PZ 0.28447 -0.11761 0.02791 -0.01433 0.30997 17 5 H 1S -0.12604 0.04898 -0.00035 0.03496 0.19983 18 6 H 1S 0.00822 -0.21393 -0.00036 -0.02504 -0.25366 19 7 H 1S 0.24174 -0.16229 0.02777 -0.00708 0.01847 20 8 H 1S 0.26027 0.12820 -0.02761 -0.00621 -0.02953 21 9 H 1S 0.03197 0.20708 -0.00365 -0.02041 0.22881 22 10 H 1S -0.12838 -0.03135 0.00199 0.03023 -0.17663 23 11 C 1S 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0.01352 27 12 H 1S 0.02920 0.10430 -0.10029 0.43233 0.03780 28 13 H 1S -0.03485 0.04953 -0.12414 0.27258 0.04849 29 14 C 1S 0.00221 0.08803 0.11869 0.41693 -0.04890 30 1PX 0.00021 0.05612 0.03363 0.16964 -0.00273 31 1PY -0.00393 -0.01524 -0.08314 -0.06358 0.03157 32 1PZ -0.03336 0.02121 -0.02925 0.05287 0.02471 33 15 H 1S 0.02809 -0.10348 -0.09972 -0.42714 0.03228 34 16 H 1S -0.03341 -0.04389 -0.12599 -0.26139 0.06072 31 32 33 34 V V V V Eigenvalues -- 0.24104 0.24248 0.24288 0.24904 1 1 C 1S 0.12082 0.06343 0.12227 0.31173 2 1PX 0.06310 0.02591 0.05198 0.01052 3 1PY 0.32105 0.13825 -0.00014 -0.03966 4 1PZ -0.01231 -0.02252 0.07005 0.18793 5 2 C 1S 0.18451 0.07909 0.02509 0.10411 6 1PX 0.08029 0.02173 -0.04285 -0.19224 7 1PY -0.29219 -0.13174 0.03115 0.03326 8 1PZ 0.10476 0.03494 -0.03484 -0.23935 9 3 C 1S -0.16056 -0.07338 0.02875 -0.10437 10 1PX -0.11692 -0.04093 -0.03294 0.19600 11 1PY -0.30372 -0.13367 -0.01024 0.01344 12 1PZ -0.11817 -0.04100 -0.02135 0.24164 13 4 C 1S -0.13573 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0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07675 17 5 H 1S 0.00000 0.85521 18 6 H 1S 0.00000 0.00000 0.86893 19 7 H 1S 0.00000 0.00000 0.00000 0.86223 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86244 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86848 22 10 H 1S 0.00000 0.85489 23 11 C 1S 0.00000 0.00000 1.12079 24 1PX 0.00000 0.00000 0.00000 1.01936 25 1PY 0.00000 0.00000 0.00000 0.00000 1.01262 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11342 27 12 H 1S 0.00000 0.86619 28 13 H 1S 0.00000 0.00000 0.86044 29 14 C 1S 0.00000 0.00000 0.00000 1.12177 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01645 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.01549 32 1PZ 0.00000 1.11350 33 15 H 1S 0.00000 0.00000 0.86629 34 16 H 1S 0.00000 0.00000 0.00000 0.86033 Gross orbital populations: 1 1 1 C 1S 1.12443 2 1PX 0.98001 3 1PY 1.08029 4 1PZ 1.07547 5 2 C 1S 1.10076 6 1PX 1.00974 7 1PY 1.00089 8 1PZ 1.04880 9 3 C 1S 1.10045 10 1PX 1.01458 11 1PY 0.99437 12 1PZ 1.04709 13 4 C 1S 1.12498 14 1PX 0.98257 15 1PY 1.07996 16 1PZ 1.07675 17 5 H 1S 0.85521 18 6 H 1S 0.86893 19 7 H 1S 0.86223 20 8 H 1S 0.86244 21 9 H 1S 0.86848 22 10 H 1S 0.85489 23 11 C 1S 1.12079 24 1PX 1.01936 25 1PY 1.01262 26 1PZ 1.11342 27 12 H 1S 0.86619 28 13 H 1S 0.86044 29 14 C 1S 1.12177 30 1PX 1.01645 31 1PY 1.01549 32 1PZ 1.11350 33 15 H 1S 0.86629 34 16 H 1S 0.86033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.260201 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.160191 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264275 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855210 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868930 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862227 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862442 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854892 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.266186 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866194 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860443 0.000000 0.000000 0.000000 14 C 0.000000 4.267211 0.000000 0.000000 15 H 0.000000 0.000000 0.866288 0.000000 16 H 0.000000 0.000000 0.000000 0.860328 Mulliken charges: 1 1 C -0.260201 2 C -0.160191 3 C -0.156501 4 C -0.264275 5 H 0.144790 6 H 0.131070 7 H 0.137773 8 H 0.137558 9 H 0.131517 10 H 0.145108 11 C -0.266186 12 H 0.133806 13 H 0.139557 14 C -0.267211 15 H 0.133712 16 H 0.139672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015659 2 C -0.022418 3 C -0.018942 4 C 0.012351 11 C 0.007177 14 C 0.006172 APT charges: 1 1 C -0.219679 2 C -0.179695 3 C -0.169149 4 C -0.226845 5 H 0.116130 6 H 0.137025 7 H 0.155372 8 H 0.153983 9 H 0.136110 10 H 0.116832 11 C -0.268670 12 H 0.133809 13 H 0.123542 14 C -0.264501 15 H 0.132663 16 H 0.123062 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.033477 2 C -0.024323 3 C -0.015166 4 C 0.026096 11 C -0.011320 14 C -0.008776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6182 Y= -0.0147 Z= 0.1166 Tot= 0.6292 N-N= 1.436562071872D+02 E-N=-2.454962335458D+02 KE=-2.099459538523D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.048552 -1.067560 2 O -0.947383 -0.968203 3 O -0.915603 -0.935667 4 O -0.807199 -0.820112 5 O -0.750321 -0.776755 6 O -0.653837 -0.679491 7 O -0.615095 -0.610338 8 O -0.585125 -0.585185 9 O -0.523440 -0.498206 10 O -0.507816 -0.487852 11 O -0.496689 -0.508035 12 O -0.468395 -0.458976 13 O -0.460512 -0.478643 14 O -0.438247 -0.444855 15 O -0.430055 -0.455843 16 O -0.328670 -0.363766 17 O -0.324701 -0.357810 18 V 0.023159 -0.259017 19 V 0.029745 -0.256199 20 V 0.100211 -0.218687 21 V 0.187216 -0.178486 22 V 0.190061 -0.158605 23 V 0.199648 -0.154849 24 V 0.210868 -0.235408 25 V 0.215912 -0.197955 26 V 0.217116 -0.224928 27 V 0.227961 -0.238818 28 V 0.231202 -0.242948 29 V 0.234386 -0.245814 30 V 0.239594 -0.209780 31 V 0.241044 -0.182809 32 V 0.242478 -0.199872 33 V 0.242876 -0.230007 34 V 0.249044 -0.213956 Total kinetic energy from orbitals=-2.099459538523D+01 Exact polarizability: 69.214 0.056 65.870 0.221 -0.127 33.375 Approx polarizability: 58.476 0.093 57.588 0.391 -0.139 24.234 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033011647 0.014557337 -0.014122916 2 6 -0.000002123 0.000001991 0.000002094 3 6 0.000000261 0.000001557 -0.000000740 4 6 -0.034259723 -0.011750121 -0.013931688 5 1 -0.000002015 -0.000009474 -0.000001040 6 1 -0.000000277 -0.000000077 -0.000000655 7 1 0.000000048 0.000000209 0.000000209 8 1 0.000000305 -0.000000173 0.000000032 9 1 0.000000111 0.000000035 -0.000000225 10 1 -0.000001734 -0.000001902 0.000005950 11 6 0.033022014 -0.014545511 0.014119458 12 1 -0.000000584 0.000001672 0.000001189 13 1 -0.000005052 -0.000007969 0.000005211 14 6 0.034260047 0.011749835 0.013926066 15 1 0.000000397 0.000001971 -0.000003230 16 1 -0.000000027 0.000000621 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.034260047 RMS 0.011193522 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038252041 RMS 0.005771398 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11101 0.00045 0.00160 0.00863 0.01045 Eigenvalues --- 0.01636 0.01803 0.02273 0.02872 0.03026 Eigenvalues --- 0.03150 0.03170 0.03596 0.04159 0.04315 Eigenvalues --- 0.04406 0.04920 0.04977 0.05293 0.06408 Eigenvalues --- 0.06538 0.06896 0.07428 0.10116 0.10767 Eigenvalues --- 0.11001 0.13360 0.13522 0.25770 0.25862 Eigenvalues --- 0.25895 0.25982 0.26551 0.27011 0.27118 Eigenvalues --- 0.27529 0.27901 0.28111 0.40645 0.48285 Eigenvalues --- 0.48741 0.64590 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R1 R7 1 0.59446 0.59169 -0.18221 -0.15115 -0.15040 D40 D42 D21 D1 D24 1 -0.15031 0.14913 -0.13032 0.12990 -0.12868 RFO step: Lambda0=1.657895119D-02 Lambda=-8.74609188D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.03925039 RMS(Int)= 0.00253412 Iteration 2 RMS(Cart)= 0.00202235 RMS(Int)= 0.00153679 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00153679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67864 -0.00084 0.00000 -0.06774 -0.06747 2.61117 R2 2.05023 0.00000 0.00000 -0.00064 -0.00064 2.04959 R3 2.04350 0.00000 0.00000 0.00102 0.00102 2.04452 R4 3.87393 -0.03820 0.00000 0.10973 0.10952 3.98345 R5 2.59886 -0.00161 0.00000 0.05156 0.05209 2.65095 R6 2.05822 0.00000 0.00000 0.00188 0.00188 2.06011 R7 2.67571 -0.00081 0.00000 -0.06614 -0.06586 2.60985 R8 2.05867 0.00000 0.00000 0.00173 0.00173 2.06040 R9 2.04218 0.00000 0.00000 0.00188 0.00188 2.04405 R10 2.04879 0.00001 0.00000 0.00022 0.00022 2.04901 R11 3.91968 -0.03825 0.00000 0.08932 0.08917 4.00886 R12 2.04664 0.00000 0.00000 -0.00058 -0.00058 2.04606 R13 2.04780 0.00000 0.00000 -0.00124 -0.00124 2.04656 R14 2.68474 0.00162 0.00000 -0.07296 -0.07349 2.61125 R15 2.04493 0.00000 0.00000 0.00041 0.00041 2.04534 R16 2.04616 0.00000 0.00000 -0.00030 -0.00030 2.04586 A1 2.08836 0.00056 0.00000 0.04190 0.03726 2.12563 A2 2.08356 -0.00038 0.00000 0.02409 0.02242 2.10598 A3 1.77382 -0.00069 0.00000 -0.02766 -0.02689 1.74694 A4 1.97849 -0.00004 0.00000 0.00466 0.00100 1.97948 A5 1.63716 -0.00042 0.00000 -0.09294 -0.09165 1.54550 A6 1.78169 0.00093 0.00000 -0.01299 -0.01263 1.76906 A7 2.10580 -0.00140 0.00000 0.00281 0.00219 2.10799 A8 2.07236 0.00071 0.00000 0.02047 0.02048 2.09284 A9 2.09632 0.00059 0.00000 -0.02749 -0.02733 2.06899 A10 2.10657 -0.00137 0.00000 0.00299 0.00237 2.10895 A11 2.09558 0.00058 0.00000 -0.02726 -0.02710 2.06848 A12 2.07253 0.00069 0.00000 0.02017 0.02017 2.09270 A13 2.08728 -0.00040 0.00000 0.02146 0.02009 2.10736 A14 2.09246 0.00057 0.00000 0.03946 0.03531 2.12777 A15 1.76606 -0.00069 0.00000 -0.02422 -0.02345 1.74260 A16 1.98133 -0.00004 0.00000 0.00232 -0.00086 1.98047 A17 1.78086 0.00094 0.00000 -0.01023 -0.01002 1.77085 A18 1.62551 -0.00043 0.00000 -0.09003 -0.08885 1.53666 A19 1.64644 -0.00082 0.00000 -0.07615 -0.07491 1.57153 A20 1.65433 -0.00086 0.00000 -0.07130 -0.06997 1.58436 A21 1.91879 0.00210 0.00000 -0.00109 -0.00128 1.91752 A22 1.98561 0.00018 0.00000 0.00781 0.00136 1.98697 A23 2.07513 -0.00071 0.00000 0.03459 0.03221 2.10734 A24 2.07009 0.00022 0.00000 0.03931 0.03644 2.10653 A25 1.91548 0.00213 0.00000 0.00166 0.00139 1.91687 A26 1.63949 -0.00082 0.00000 -0.07302 -0.07192 1.56758 A27 1.64367 -0.00089 0.00000 -0.06936 -0.06811 1.57555 A28 2.07912 -0.00072 0.00000 0.03188 0.02987 2.10899 A29 2.07415 0.00025 0.00000 0.03709 0.03452 2.10868 A30 1.98923 0.00017 0.00000 0.00544 -0.00048 1.98875 D1 -0.74176 -0.00062 0.00000 0.13213 0.13333 -0.60843 D2 2.54112 0.00011 0.00000 0.16826 0.16959 2.71071 D3 2.96572 -0.00087 0.00000 -0.00690 -0.00748 2.95824 D4 -0.03459 -0.00014 0.00000 0.02923 0.02878 -0.00580 D5 1.02541 -0.00137 0.00000 0.01740 0.01714 1.04254 D6 -1.97490 -0.00064 0.00000 0.05353 0.05340 -1.92150 D7 -3.04485 -0.00040 0.00000 -0.01344 -0.01294 -3.05779 D8 1.24296 -0.00038 0.00000 -0.00310 -0.00459 1.23837 D9 -0.90005 -0.00091 0.00000 -0.01194 -0.01202 -0.91207 D10 -0.92728 -0.00008 0.00000 -0.00160 -0.00024 -0.92752 D11 -2.92265 -0.00005 0.00000 0.00874 0.00811 -2.91454 D12 1.21752 -0.00059 0.00000 -0.00011 0.00068 1.21821 D13 1.07762 -0.00008 0.00000 -0.02380 -0.02239 1.05523 D14 -0.91775 -0.00005 0.00000 -0.01346 -0.01404 -0.93180 D15 -3.06076 -0.00058 0.00000 -0.02231 -0.02147 -3.08224 D16 0.00375 0.00000 0.00000 -0.00085 -0.00086 0.00289 D17 -2.99631 0.00074 0.00000 0.03152 0.03075 -2.96557 D18 3.00212 -0.00073 0.00000 -0.03356 -0.03281 2.96932 D19 0.00206 0.00000 0.00000 -0.00119 -0.00120 0.00086 D20 -2.95254 0.00087 0.00000 -0.00096 -0.00054 -2.95307 D21 0.73278 0.00062 0.00000 -0.13127 -0.13232 0.60046 D22 -1.01694 0.00138 0.00000 -0.02087 -0.02069 -1.03763 D23 0.04936 0.00014 0.00000 -0.03668 -0.03637 0.01300 D24 -2.54850 -0.00011 0.00000 -0.16698 -0.16815 -2.71665 D25 1.98496 0.00065 0.00000 -0.05659 -0.05652 1.92844 D26 0.88837 0.00094 0.00000 0.01319 0.01319 0.90156 D27 3.03323 0.00042 0.00000 0.01457 0.01400 3.04723 D28 -1.25297 0.00041 0.00000 0.00438 0.00576 -1.24721 D29 3.04978 0.00059 0.00000 0.02328 0.02249 3.07226 D30 -1.08854 0.00008 0.00000 0.02466 0.02329 -1.06525 D31 0.90844 0.00006 0.00000 0.01447 0.01505 0.92349 D32 -1.22877 0.00059 0.00000 0.00062 -0.00013 -1.22891 D33 0.91609 0.00008 0.00000 0.00199 0.00067 0.91677 D34 2.91308 0.00006 0.00000 -0.00820 -0.00757 2.90551 D35 0.00634 0.00002 0.00000 -0.00056 -0.00058 0.00577 D36 -1.85191 -0.00002 0.00000 0.07351 0.07401 -1.77791 D37 1.86720 0.00048 0.00000 -0.06699 -0.06780 1.79940 D38 1.87350 0.00003 0.00000 -0.07881 -0.07943 1.79406 D39 0.01524 0.00000 0.00000 -0.00475 -0.00485 0.01039 D40 -2.54883 0.00050 0.00000 -0.14525 -0.14665 -2.69549 D41 -1.86804 -0.00046 0.00000 0.06875 0.06963 -1.79841 D42 2.55689 -0.00050 0.00000 0.14282 0.14421 2.70110 D43 -0.00719 0.00000 0.00000 0.00232 0.00241 -0.00477 Item Value Threshold Converged? Maximum Force 0.038252 0.000450 NO RMS Force 0.005771 0.000300 NO Maximum Displacement 0.125595 0.001800 NO RMS Displacement 0.038988 0.001200 NO Predicted change in Energy= 4.392091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307891 -1.420694 0.516555 2 6 0 1.228897 -0.758245 -0.272239 3 6 0 1.294883 0.643023 -0.275881 4 6 0 0.443666 1.393806 0.510954 5 1 0 0.017120 -1.046538 1.492162 6 1 0 0.140915 -2.482840 0.396144 7 1 0 1.799038 -1.308537 -1.020952 8 1 0 1.913617 1.133015 -1.028125 9 1 0 0.373104 2.465504 0.382551 10 1 0 0.114929 1.053136 1.486432 11 6 0 -1.483379 -0.627908 -0.262097 12 1 0 -2.047859 -1.157908 0.494716 13 1 0 -1.349153 -1.186981 -1.179864 14 6 0 -1.424900 0.752668 -0.262172 15 1 0 -1.933883 1.329558 0.499148 16 1 0 -1.239692 1.299918 -1.177752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381769 0.000000 3 C 2.420957 1.402825 0.000000 4 C 2.817779 2.421012 1.381071 0.000000 5 H 1.084596 2.159775 2.759216 2.664581 0.000000 6 H 1.081912 2.145849 3.399159 3.890145 1.810951 7 H 2.144767 1.090162 2.148927 3.389163 3.091863 8 H 3.389074 2.148736 1.090319 2.144186 3.833928 9 H 3.889054 3.399071 2.145844 1.081666 3.700324 10 H 2.664157 2.759519 2.160146 1.084288 2.101959 11 C 2.107951 2.715424 3.055192 2.898006 2.346097 12 H 2.370463 3.388964 3.874416 3.566400 2.295962 13 H 2.382909 2.766575 3.340213 3.568407 3.004354 14 C 2.886604 3.053784 2.722027 2.121396 2.897284 15 H 3.548202 3.867445 3.390712 2.378446 3.230839 16 H 3.559132 3.339149 2.769288 2.386260 3.770129 6 7 8 9 10 6 H 0.000000 7 H 2.477200 0.000000 8 H 4.271466 2.444249 0.000000 9 H 4.953807 4.271591 2.477643 0.000000 10 H 3.700342 3.834148 3.092678 1.811074 0.000000 11 C 2.551938 3.437059 3.902209 3.664874 2.904798 12 H 2.560448 4.137457 4.822932 4.359215 3.248056 13 H 2.526530 3.154542 4.006379 4.329891 3.777670 14 C 3.654268 3.901037 3.446309 2.565598 2.349249 15 H 4.341633 4.817151 4.144207 2.574132 2.291019 16 H 4.323481 4.007805 3.161267 2.528685 2.998962 11 12 13 14 15 11 C 0.000000 12 H 1.082729 0.000000 13 H 1.082993 1.814732 0.000000 14 C 1.381815 2.147384 2.147123 0.000000 15 H 2.148051 2.490080 3.081226 1.082346 0.000000 16 H 2.148098 3.080778 2.489308 1.082623 1.815151 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 -0.332563 1.416617 0.510568 2 6 0 -1.237561 0.740119 -0.284803 3 6 0 -1.283459 -0.661952 -0.287166 4 6 0 -0.428003 -1.399543 0.507511 5 1 0 -0.044399 1.047813 1.488982 6 1 0 -0.179830 2.480903 0.390139 7 1 0 -1.809420 1.281309 -1.038822 8 1 0 -1.888991 -1.161640 -1.043763 9 1 0 -0.341074 -2.470271 0.381071 10 1 0 -0.112105 -1.053052 1.485178 11 6 0 1.476130 0.648644 -0.252519 12 1 0 2.026806 1.187563 0.508155 13 1 0 1.341374 1.204656 -1.172066 14 6 0 1.437414 -0.732628 -0.251281 15 1 0 1.948400 -1.301273 0.514884 16 1 0 1.267495 -1.283552 -1.167622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4092889 3.8593999 2.4553712 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 144.0382794906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000530 0.002823 -0.007157 Ang= 0.88 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) = 0.112955944354 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.54D-01 Max=3.47D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.31D-02 Max=2.14D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.15D-03 Max=2.94D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.02D-03 Max=8.03D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.75D-04 Max=1.12D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.01D-05 Max=1.54D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.65D-06 Max=5.79D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.36D-06 Max=1.55D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=2.02D-07 Max=1.21D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.80D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002707185 -0.000309566 -0.001139772 2 6 0.000607555 -0.004885698 -0.000194450 3 6 0.001152804 0.004859729 -0.000174706 4 6 -0.002983757 0.000388325 -0.001261664 5 1 -0.000497863 0.000429811 -0.000041046 6 1 0.000241594 -0.000347332 0.000423565 7 1 -0.000189825 -0.000023605 -0.000248543 8 1 -0.000191606 0.000037818 -0.000242937 9 1 0.000277851 0.000293052 0.000447625 10 1 -0.000443448 -0.000360751 -0.000026547 11 6 0.001435009 -0.002451246 0.001017349 12 1 0.000151993 -0.000133001 0.000468529 13 1 0.000538806 0.000020389 -0.000274090 14 6 0.002052655 0.002464566 0.001136844 15 1 0.000091945 0.000112266 0.000389802 16 1 0.000463471 -0.000094758 -0.000279960 ------------------------------------------------------------------- Cartesian Forces: Max 0.004885698 RMS 0.001385083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005418969 RMS 0.000787433 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.10708 0.00167 0.00720 0.00988 0.01036 Eigenvalues --- 0.01717 0.01901 0.02326 0.02733 0.02803 Eigenvalues --- 0.03004 0.03079 0.03251 0.04119 0.04151 Eigenvalues --- 0.04286 0.04770 0.04825 0.05114 0.06065 Eigenvalues --- 0.06105 0.06250 0.07120 0.08970 0.10812 Eigenvalues --- 0.11064 0.12614 0.13264 0.25830 0.25924 Eigenvalues --- 0.25970 0.26088 0.26651 0.27272 0.27365 Eigenvalues --- 0.27602 0.27926 0.28146 0.41291 0.55862 Eigenvalues --- 0.56610 0.65068 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R5 D40 1 -0.59674 -0.59256 0.16320 -0.15530 0.15400 D42 R1 R7 D1 D21 1 -0.15293 0.14055 0.13925 -0.13699 0.13620 RFO step: Lambda0=6.277431097D-05 Lambda=-2.52106130D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857414 RMS(Int)= 0.00006615 Iteration 2 RMS(Cart)= 0.00006059 RMS(Int)= 0.00002665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 0.00095 0.00000 -0.00381 -0.00381 2.60736 R2 2.04959 0.00024 0.00000 0.00179 0.00179 2.05138 R3 2.04452 0.00026 0.00000 0.00001 0.00001 2.04452 R4 3.98345 -0.00249 0.00000 0.01277 0.01277 3.99622 R5 2.65095 0.00542 0.00000 0.01531 0.01532 2.66628 R6 2.06011 0.00008 0.00000 -0.00090 -0.00090 2.05921 R7 2.60985 0.00094 0.00000 -0.00247 -0.00246 2.60738 R8 2.06040 0.00008 0.00000 -0.00120 -0.00120 2.05921 R9 2.04405 0.00022 0.00000 0.00050 0.00050 2.04455 R10 2.04901 0.00022 0.00000 0.00237 0.00237 2.05137 R11 4.00886 -0.00267 0.00000 -0.01279 -0.01279 3.99606 R12 2.04606 0.00031 0.00000 0.00012 0.00012 2.04618 R13 2.04656 0.00029 0.00000 0.00062 0.00062 2.04718 R14 2.61125 0.00229 0.00000 -0.00013 -0.00014 2.61111 R15 2.04534 0.00029 0.00000 0.00086 0.00086 2.04620 R16 2.04586 0.00027 0.00000 0.00133 0.00133 2.04719 A1 2.12563 0.00005 0.00000 -0.00033 -0.00045 2.12518 A2 2.10598 0.00002 0.00000 0.00516 0.00514 2.11112 A3 1.74694 -0.00028 0.00000 -0.00307 -0.00308 1.74386 A4 1.97948 -0.00001 0.00000 -0.00080 -0.00073 1.97875 A5 1.54550 -0.00050 0.00000 -0.01988 -0.01990 1.52561 A6 1.76906 0.00063 0.00000 0.01200 0.01198 1.78104 A7 2.10799 -0.00019 0.00000 -0.00110 -0.00110 2.10689 A8 2.09284 0.00005 0.00000 0.00393 0.00392 2.09676 A9 2.06899 0.00010 0.00000 -0.00349 -0.00349 2.06549 A10 2.10895 -0.00019 0.00000 -0.00202 -0.00202 2.10693 A11 2.06848 0.00010 0.00000 -0.00298 -0.00299 2.06549 A12 2.09270 0.00005 0.00000 0.00405 0.00403 2.09673 A13 2.10736 0.00001 0.00000 0.00368 0.00364 2.11101 A14 2.12777 0.00004 0.00000 -0.00245 -0.00246 2.12531 A15 1.74260 -0.00022 0.00000 0.00149 0.00147 1.74407 A16 1.98047 -0.00001 0.00000 -0.00182 -0.00178 1.97869 A17 1.77085 0.00059 0.00000 0.01043 0.01040 1.78125 A18 1.53666 -0.00045 0.00000 -0.01138 -0.01138 1.52528 A19 1.57153 -0.00042 0.00000 -0.00766 -0.00765 1.56388 A20 1.58436 -0.00042 0.00000 -0.01198 -0.01198 1.57238 A21 1.91752 0.00067 0.00000 0.00033 0.00033 1.91784 A22 1.98697 0.00017 0.00000 0.00632 0.00621 1.99318 A23 2.10734 -0.00007 0.00000 0.00281 0.00278 2.11012 A24 2.10653 -0.00004 0.00000 -0.00070 -0.00077 2.10577 A25 1.91687 0.00066 0.00000 0.00111 0.00110 1.91797 A26 1.56758 -0.00037 0.00000 -0.00352 -0.00351 1.56407 A27 1.57555 -0.00039 0.00000 -0.00360 -0.00360 1.57195 A28 2.10899 -0.00009 0.00000 0.00106 0.00106 2.11005 A29 2.10868 -0.00004 0.00000 -0.00284 -0.00285 2.10583 A30 1.98875 0.00016 0.00000 0.00449 0.00448 1.99323 D1 -0.60843 0.00019 0.00000 0.02407 0.02407 -0.58436 D2 2.71071 0.00042 0.00000 0.02879 0.02879 2.73950 D3 2.95824 0.00002 0.00000 0.01293 0.01294 2.97118 D4 -0.00580 0.00024 0.00000 0.01765 0.01766 0.01185 D5 1.04254 -0.00057 0.00000 -0.00178 -0.00178 1.04077 D6 -1.92150 -0.00035 0.00000 0.00294 0.00294 -1.91856 D7 -3.05779 0.00008 0.00000 0.00292 0.00291 -3.05488 D8 1.23837 -0.00009 0.00000 -0.00321 -0.00325 1.23512 D9 -0.91207 -0.00002 0.00000 0.00276 0.00273 -0.90934 D10 -0.92752 0.00001 0.00000 -0.00153 -0.00146 -0.92897 D11 -2.91454 -0.00015 0.00000 -0.00766 -0.00762 -2.92215 D12 1.21821 -0.00009 0.00000 -0.00169 -0.00164 1.21657 D13 1.05523 -0.00007 0.00000 -0.00577 -0.00578 1.04945 D14 -0.93180 -0.00023 0.00000 -0.01189 -0.01194 -0.94374 D15 -3.08224 -0.00017 0.00000 -0.00593 -0.00596 -3.08819 D16 0.00289 -0.00002 0.00000 -0.00287 -0.00287 0.00002 D17 -2.96557 0.00022 0.00000 0.00299 0.00297 -2.96260 D18 2.96932 -0.00024 0.00000 -0.00679 -0.00678 2.96254 D19 0.00086 -0.00001 0.00000 -0.00093 -0.00093 -0.00007 D20 -2.95307 -0.00004 0.00000 -0.01828 -0.01829 -2.97136 D21 0.60046 -0.00013 0.00000 -0.01616 -0.01616 0.58430 D22 -1.03763 0.00054 0.00000 -0.00296 -0.00296 -1.04059 D23 0.01300 -0.00028 0.00000 -0.02493 -0.02494 -0.01195 D24 -2.71665 -0.00037 0.00000 -0.02281 -0.02281 -2.73946 D25 1.92844 0.00030 0.00000 -0.00960 -0.00961 1.91883 D26 0.90156 0.00005 0.00000 0.00664 0.00663 0.90819 D27 3.04723 -0.00006 0.00000 0.00655 0.00654 3.05377 D28 -1.24721 0.00010 0.00000 0.01103 0.01103 -1.23618 D29 3.07226 0.00018 0.00000 0.01479 0.01481 3.08708 D30 -1.06525 0.00008 0.00000 0.01470 0.01472 -1.05053 D31 0.92349 0.00024 0.00000 0.01918 0.01921 0.94271 D32 -1.22891 0.00011 0.00000 0.01112 0.01110 -1.21781 D33 0.91677 0.00000 0.00000 0.01103 0.01101 0.92777 D34 2.90551 0.00016 0.00000 0.01551 0.01550 2.92100 D35 0.00577 0.00000 0.00000 -0.00512 -0.00511 0.00066 D36 -1.77791 0.00006 0.00000 -0.00196 -0.00195 -1.77986 D37 1.79940 -0.00006 0.00000 -0.01035 -0.01035 1.78905 D38 1.79406 -0.00010 0.00000 -0.01318 -0.01319 1.78088 D39 0.01039 -0.00004 0.00000 -0.01002 -0.01003 0.00036 D40 -2.69549 -0.00016 0.00000 -0.01841 -0.01842 -2.71391 D41 -1.79841 0.00010 0.00000 0.01024 0.01025 -1.78816 D42 2.70110 0.00016 0.00000 0.01340 0.01341 2.71451 D43 -0.00477 0.00004 0.00000 0.00501 0.00501 0.00024 Item Value Threshold Converged? Maximum Force 0.005419 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.028847 0.001800 NO RMS Displacement 0.008576 0.001200 NO Predicted change in Energy=-9.563991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311332 -1.424942 0.516362 2 6 0 1.227921 -0.762900 -0.274390 3 6 0 1.291997 0.646573 -0.277541 4 6 0 0.439452 1.392630 0.510065 5 1 0 0.006980 -1.038628 1.484113 6 1 0 0.149605 -2.489290 0.408899 7 1 0 1.794639 -1.308232 -1.028618 8 1 0 1.905761 1.134854 -1.034039 9 1 0 0.375183 2.466800 0.397816 10 1 0 0.101393 1.039984 1.479475 11 6 0 -1.485260 -0.624861 -0.260885 12 1 0 -2.042303 -1.154885 0.501494 13 1 0 -1.341084 -1.185897 -1.176329 14 6 0 -1.422667 0.755458 -0.263348 15 1 0 -1.929081 1.336364 0.497277 16 1 0 -1.228673 1.297947 -1.180770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379755 0.000000 3 C 2.425523 1.410933 0.000000 4 C 2.820490 2.425564 1.379767 0.000000 5 H 1.085546 2.158485 2.755830 2.654584 0.000000 6 H 1.081915 2.147107 3.407330 3.894039 1.811310 7 H 2.144944 1.089686 2.153608 3.390977 3.095517 8 H 3.390944 2.153603 1.089685 2.144940 3.830207 9 H 3.894070 3.407343 2.147064 1.081930 3.688311 10 H 2.654716 2.755993 2.158568 1.085541 2.080760 11 C 2.114707 2.716724 3.054502 2.892948 2.333025 12 H 2.369124 3.383786 3.869070 3.556545 2.275657 13 H 2.377567 2.755396 3.331499 3.558515 2.986121 14 C 2.892895 3.054693 2.716884 2.114625 2.883792 15 H 3.555928 3.868984 3.384007 2.369235 3.219125 16 H 3.558932 3.332187 2.755702 2.377084 3.753402 6 7 8 9 10 6 H 0.000000 7 H 2.483443 0.000000 8 H 4.277917 2.445618 0.000000 9 H 4.961233 4.277901 2.483336 0.000000 10 H 3.688391 3.830369 3.095561 1.811284 0.000000 11 C 2.568558 3.437172 3.897870 3.667902 2.884099 12 H 2.567813 4.133628 4.815390 4.355639 3.220144 13 H 2.536520 3.141583 3.993512 4.331940 3.753476 14 C 3.667743 3.898142 3.437490 2.568675 2.332626 15 H 4.354810 4.815426 4.134193 2.568542 2.274945 16 H 4.332420 3.994463 3.142103 2.535844 2.985385 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083322 1.818725 0.000000 14 C 1.381740 2.149033 2.146870 0.000000 15 H 2.148997 2.493824 3.083585 1.082801 0.000000 16 H 2.146909 3.083568 2.486390 1.083324 1.818760 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 -0.379884 1.410126 0.509857 2 6 0 -1.260314 0.705294 -0.284988 3 6 0 -1.260052 -0.705639 -0.285130 4 6 0 -0.379388 -1.410363 0.509572 5 1 0 -0.064374 1.040156 1.480416 6 1 0 -0.266167 2.480510 0.400830 7 1 0 -1.846515 1.222607 -1.044047 8 1 0 -1.846116 -1.223010 -1.044254 9 1 0 -0.265510 -2.480723 0.400323 10 1 0 -0.063903 -1.040604 1.480214 11 6 0 1.456199 0.691148 -0.254247 12 1 0 1.983661 1.247645 0.510304 13 1 0 1.292398 1.243073 -1.171926 14 6 0 1.456609 -0.690592 -0.253763 15 1 0 1.984150 -1.246179 0.511404 16 1 0 1.293361 -1.243317 -1.171062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993480 3.8664632 2.4558033 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 144.0492068508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000650 -0.000729 -0.015595 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860223639 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.43D-04 Max=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.01D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.02D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071445 -0.000009600 -0.000006569 2 6 0.000030154 -0.000112605 -0.000030561 3 6 0.000040333 0.000114771 -0.000016402 4 6 -0.000051301 0.000019009 -0.000003135 5 1 -0.000003265 -0.000005052 0.000005817 6 1 0.000011498 -0.000007679 0.000014413 7 1 0.000004344 -0.000000983 -0.000000896 8 1 0.000002958 0.000000818 -0.000002336 9 1 0.000002652 0.000001930 0.000012612 10 1 0.000011474 -0.000000919 0.000009748 11 6 0.000013401 -0.000049094 0.000018220 12 1 -0.000003863 -0.000001445 0.000003886 13 1 0.000004544 -0.000000525 -0.000004377 14 6 0.000019531 0.000051551 0.000009737 15 1 -0.000008152 0.000004102 -0.000002884 16 1 -0.000002864 -0.000004279 -0.000007274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114771 RMS 0.000030630 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129932 RMS 0.000017590 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.10201 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02700 0.02799 Eigenvalues --- 0.03030 0.03066 0.03219 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06243 0.07165 0.08995 0.10735 Eigenvalues --- 0.11017 0.12592 0.13264 0.25791 0.25891 Eigenvalues --- 0.25937 0.26064 0.26622 0.27253 0.27336 Eigenvalues --- 0.27570 0.27905 0.28108 0.40511 0.56165 Eigenvalues --- 0.56707 0.64405 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R5 D40 1 -0.59267 -0.59264 0.16025 -0.15728 0.15626 D42 D21 D1 R7 R1 1 -0.15612 0.13975 -0.13970 0.13643 0.13641 RFO step: Lambda0=5.226336523D-09 Lambda=-9.31046189D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031439 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 0.00005 0.00000 0.00002 0.00002 2.60738 R2 2.05138 0.00000 0.00000 0.00002 0.00002 2.05141 R3 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R4 3.99622 -0.00002 0.00000 0.00004 0.00004 3.99626 R5 2.66628 0.00013 0.00000 0.00033 0.00033 2.66661 R6 2.05921 0.00000 0.00000 -0.00003 -0.00003 2.05918 R7 2.60738 0.00004 0.00000 0.00000 0.00000 2.60738 R8 2.05921 0.00000 0.00000 -0.00003 -0.00003 2.05918 R9 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R10 2.05137 0.00001 0.00000 0.00003 0.00003 2.05141 R11 3.99606 0.00000 0.00000 0.00020 0.00020 3.99626 R12 2.04618 0.00001 0.00000 0.00000 0.00000 2.04619 R13 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R14 2.61111 0.00006 0.00000 0.00003 0.00003 2.61114 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A2 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A3 1.74386 0.00000 0.00000 0.00015 0.00015 1.74401 A4 1.97875 0.00000 0.00000 -0.00013 -0.00013 1.97862 A5 1.52561 -0.00001 0.00000 -0.00024 -0.00024 1.52537 A6 1.78104 0.00002 0.00000 0.00031 0.00031 1.78134 A7 2.10689 -0.00001 0.00000 -0.00004 -0.00004 2.10684 A8 2.09676 0.00001 0.00000 0.00010 0.00010 2.09686 A9 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06545 A10 2.10693 -0.00001 0.00000 -0.00009 -0.00009 2.10684 A11 2.06549 0.00000 0.00000 -0.00003 -0.00003 2.06545 A12 2.09673 0.00001 0.00000 0.00012 0.00012 2.09686 A13 2.11101 0.00000 0.00000 0.00012 0.00012 2.11113 A14 2.12531 0.00000 0.00000 -0.00010 -0.00010 2.12521 A15 1.74407 0.00000 0.00000 -0.00006 -0.00006 1.74401 A16 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97862 A17 1.78125 0.00001 0.00000 0.00010 0.00010 1.78134 A18 1.52528 0.00000 0.00000 0.00009 0.00009 1.52537 A19 1.56388 -0.00001 0.00000 0.00013 0.00013 1.56401 A20 1.57238 -0.00001 0.00000 -0.00029 -0.00029 1.57209 A21 1.91784 0.00002 0.00000 0.00006 0.00006 1.91790 A22 1.99318 0.00000 0.00000 0.00006 0.00006 1.99325 A23 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A24 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A25 1.91797 0.00001 0.00000 -0.00008 -0.00008 1.91790 A26 1.56407 0.00000 0.00000 -0.00006 -0.00006 1.56401 A27 1.57195 0.00000 0.00000 0.00013 0.00013 1.57209 A28 2.11005 0.00000 0.00000 0.00008 0.00008 2.11013 A29 2.10583 0.00000 0.00000 -0.00009 -0.00009 2.10574 A30 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 D1 -0.58436 -0.00001 0.00000 0.00011 0.00011 -0.58425 D2 2.73950 0.00000 0.00000 0.00003 0.00003 2.73953 D3 2.97118 0.00001 0.00000 0.00041 0.00041 2.97159 D4 0.01185 0.00001 0.00000 0.00034 0.00034 0.01219 D5 1.04077 -0.00001 0.00000 -0.00008 -0.00008 1.04069 D6 -1.91856 -0.00001 0.00000 -0.00015 -0.00015 -1.91871 D7 -3.05488 0.00000 0.00000 0.00044 0.00044 -3.05445 D8 1.23512 0.00000 0.00000 0.00037 0.00037 1.23549 D9 -0.90934 0.00000 0.00000 0.00052 0.00052 -0.90882 D10 -0.92897 0.00000 0.00000 0.00043 0.00043 -0.92854 D11 -2.92215 0.00000 0.00000 0.00037 0.00037 -2.92179 D12 1.21657 0.00000 0.00000 0.00051 0.00051 1.21708 D13 1.04945 0.00000 0.00000 0.00026 0.00026 1.04971 D14 -0.94374 0.00000 0.00000 0.00020 0.00020 -0.94354 D15 -3.08819 0.00000 0.00000 0.00034 0.00034 -3.08785 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 -2.96260 0.00001 0.00000 -0.00002 -0.00002 -2.96261 D18 2.96254 0.00000 0.00000 0.00007 0.00007 2.96261 D19 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D20 -2.97136 0.00000 0.00000 -0.00023 -0.00023 -2.97159 D21 0.58430 0.00001 0.00000 -0.00005 -0.00005 0.58425 D22 -1.04059 0.00001 0.00000 -0.00010 -0.00010 -1.04069 D23 -0.01195 0.00000 0.00000 -0.00024 -0.00024 -0.01219 D24 -2.73946 0.00001 0.00000 -0.00007 -0.00007 -2.73953 D25 1.91883 0.00001 0.00000 -0.00012 -0.00012 1.91871 D26 0.90819 0.00000 0.00000 0.00063 0.00063 0.90882 D27 3.05377 0.00000 0.00000 0.00068 0.00068 3.05444 D28 -1.23618 0.00000 0.00000 0.00069 0.00069 -1.23549 D29 3.08708 0.00001 0.00000 0.00077 0.00077 3.08785 D30 -1.05053 0.00000 0.00000 0.00082 0.00082 -1.04971 D31 0.94271 0.00001 0.00000 0.00083 0.00083 0.94354 D32 -1.21781 0.00001 0.00000 0.00072 0.00072 -1.21709 D33 0.92777 0.00000 0.00000 0.00077 0.00077 0.92854 D34 2.92100 0.00000 0.00000 0.00078 0.00078 2.92179 D35 0.00066 0.00000 0.00000 -0.00066 -0.00066 0.00000 D36 -1.77986 0.00000 0.00000 -0.00057 -0.00057 -1.78043 D37 1.78905 0.00000 0.00000 -0.00059 -0.00059 1.78847 D38 1.78088 0.00000 0.00000 -0.00045 -0.00045 1.78043 D39 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D40 -2.71391 0.00001 0.00000 -0.00038 -0.00038 -2.71429 D41 -1.78816 0.00000 0.00000 -0.00031 -0.00031 -1.78847 D42 2.71451 -0.00001 0.00000 -0.00022 -0.00022 2.71429 D43 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001088 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-4.393914D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4109 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R11 R(4,14) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3817 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.7637 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.9582 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9157 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.374 -DE/DX = 0.0 ! ! A5 A(5,1,11) 87.411 -DE/DX = 0.0 ! ! A6 A(6,1,11) 102.0459 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7157 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.1353 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3441 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7183 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3438 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.134 -DE/DX = 0.0 ! ! A13 A(3,4,9) 120.9517 -DE/DX = 0.0 ! ! A14 A(3,4,10) 121.7712 -DE/DX = 0.0 ! ! A15 A(3,4,14) 99.9278 -DE/DX = 0.0 ! ! A16 A(9,4,10) 113.3706 -DE/DX = 0.0 ! ! A17 A(9,4,14) 102.058 -DE/DX = 0.0 ! ! A18 A(10,4,14) 87.3921 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.6036 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0907 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8843 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.201 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9008 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6516 -DE/DX = 0.0 ! ! A25 A(4,14,11) 109.8919 -DE/DX = 0.0 ! ! A26 A(4,14,15) 89.6144 -DE/DX = 0.0 ! ! A27 A(4,14,16) 90.0662 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.8969 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6552 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2038 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -33.4812 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 156.9619 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 170.2361 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.6792 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 59.6315 -DE/DX = 0.0 ! ! D6 D(11,1,2,7) -109.9254 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -175.0319 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 70.7671 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -52.1014 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) -53.2261 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -167.4271 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) 69.7044 -DE/DX = 0.0 ! ! D13 D(6,1,11,12) 60.1289 -DE/DX = 0.0 ! ! D14 D(6,1,11,13) -54.0721 -DE/DX = 0.0 ! ! D15 D(6,1,11,14) -176.9405 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.7442 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 169.7411 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) -0.0041 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -170.2466 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 33.4781 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -59.6211 -DE/DX = 0.0 ! ! D23 D(8,3,4,9) -0.6844 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) -156.9597 -DE/DX = 0.0 ! ! D25 D(8,3,4,14) 109.9411 -DE/DX = 0.0 ! ! D26 D(3,4,14,11) 52.0354 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 174.968 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -70.8281 -DE/DX = 0.0 ! ! D29 D(9,4,14,11) 176.8766 -DE/DX = 0.0 ! ! D30 D(9,4,14,15) -60.1909 -DE/DX = 0.0 ! ! D31 D(9,4,14,16) 54.013 -DE/DX = 0.0 ! ! D32 D(10,4,14,11) -69.7752 -DE/DX = 0.0 ! ! D33 D(10,4,14,15) 53.1573 -DE/DX = 0.0 ! ! D34 D(10,4,14,16) 167.3612 -DE/DX = 0.0 ! ! D35 D(1,11,14,4) 0.0376 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -101.9784 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 102.5053 -DE/DX = 0.0 ! ! D38 D(12,11,14,4) 102.0367 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.0207 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -155.4956 -DE/DX = 0.0 ! ! D41 D(13,11,14,4) -102.454 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 155.53 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 0.0137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311332 -1.424942 0.516362 2 6 0 1.227921 -0.762900 -0.274390 3 6 0 1.291997 0.646573 -0.277541 4 6 0 0.439452 1.392630 0.510065 5 1 0 0.006980 -1.038628 1.484113 6 1 0 0.149605 -2.489290 0.408899 7 1 0 1.794639 -1.308232 -1.028618 8 1 0 1.905761 1.134854 -1.034039 9 1 0 0.375183 2.466800 0.397816 10 1 0 0.101393 1.039984 1.479475 11 6 0 -1.485260 -0.624861 -0.260885 12 1 0 -2.042303 -1.154885 0.501494 13 1 0 -1.341084 -1.185897 -1.176329 14 6 0 -1.422667 0.755458 -0.263348 15 1 0 -1.929081 1.336364 0.497277 16 1 0 -1.228673 1.297947 -1.180770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379755 0.000000 3 C 2.425523 1.410933 0.000000 4 C 2.820490 2.425564 1.379767 0.000000 5 H 1.085546 2.158485 2.755830 2.654584 0.000000 6 H 1.081915 2.147107 3.407330 3.894039 1.811310 7 H 2.144944 1.089686 2.153608 3.390977 3.095517 8 H 3.390944 2.153603 1.089685 2.144940 3.830207 9 H 3.894070 3.407343 2.147064 1.081930 3.688311 10 H 2.654716 2.755993 2.158568 1.085541 2.080760 11 C 2.114707 2.716724 3.054502 2.892948 2.333025 12 H 2.369124 3.383786 3.869070 3.556545 2.275657 13 H 2.377567 2.755396 3.331499 3.558515 2.986121 14 C 2.892895 3.054693 2.716884 2.114625 2.883792 15 H 3.555928 3.868984 3.384007 2.369235 3.219125 16 H 3.558932 3.332187 2.755702 2.377084 3.753402 6 7 8 9 10 6 H 0.000000 7 H 2.483443 0.000000 8 H 4.277917 2.445618 0.000000 9 H 4.961233 4.277901 2.483336 0.000000 10 H 3.688391 3.830369 3.095561 1.811284 0.000000 11 C 2.568558 3.437172 3.897870 3.667902 2.884099 12 H 2.567813 4.133628 4.815390 4.355639 3.220144 13 H 2.536520 3.141583 3.993512 4.331940 3.753476 14 C 3.667743 3.898142 3.437490 2.568675 2.332626 15 H 4.354810 4.815426 4.134193 2.568542 2.274945 16 H 4.332420 3.994463 3.142103 2.535844 2.985385 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083322 1.818725 0.000000 14 C 1.381740 2.149033 2.146870 0.000000 15 H 2.148997 2.493824 3.083585 1.082801 0.000000 16 H 2.146909 3.083568 2.486390 1.083324 1.818760 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 -0.379884 1.410126 0.509857 2 6 0 -1.260314 0.705294 -0.284988 3 6 0 -1.260052 -0.705639 -0.285130 4 6 0 -0.379388 -1.410363 0.509572 5 1 0 -0.064374 1.040156 1.480416 6 1 0 -0.266167 2.480510 0.400830 7 1 0 -1.846515 1.222607 -1.044047 8 1 0 -1.846116 -1.223010 -1.044254 9 1 0 -0.265510 -2.480723 0.400323 10 1 0 -0.063903 -1.040604 1.480214 11 6 0 1.456199 0.691148 -0.254247 12 1 0 1.983661 1.247645 0.510304 13 1 0 1.292398 1.243073 -1.171926 14 6 0 1.456609 -0.690592 -0.253763 15 1 0 1.984150 -1.246179 0.511404 16 1 0 1.293361 -1.243317 -1.171062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993480 3.8664632 2.4558033 ********************************************************************** 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 -- -1.05770 -0.95269 -0.92623 -0.80598 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61928 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46232 -0.46104 -0.44022 -0.42924 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09827 0.18497 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05770 -0.95269 -0.92623 -0.80598 -0.75185 1 1 C 1S 0.34934 -0.08931 -0.47054 0.36876 0.04126 2 1PX -0.04146 0.11783 0.05599 0.05841 -0.16478 3 1PY -0.09847 0.03984 -0.01112 0.08493 -0.02315 4 1PZ -0.05788 0.03548 0.05758 0.12098 -0.05068 5 2 C 1S 0.42084 -0.30405 -0.28777 -0.26951 0.18327 6 1PX 0.08919 0.01585 -0.08307 0.14986 -0.01610 7 1PY -0.06854 0.06945 -0.20469 0.20402 0.12109 8 1PZ 0.05898 -0.01160 -0.06470 0.17742 0.00868 9 3 C 1S 0.42083 -0.30397 0.28786 -0.26959 -0.18313 10 1PX 0.08916 0.01590 0.08313 0.14993 0.01594 11 1PY 0.06857 -0.06950 -0.20467 -0.20395 0.12125 12 1PZ 0.05899 -0.01159 0.06467 0.17736 -0.00874 13 4 C 1S 0.34933 -0.08915 0.47060 0.36869 -0.04146 14 1PX -0.04148 0.11784 -0.05602 0.05849 0.16480 15 1PY 0.09847 -0.03980 -0.01112 -0.08494 -0.02302 16 1PZ -0.05785 0.03546 -0.05758 0.12098 0.05069 17 5 H 1S 0.16151 -0.00775 -0.17523 0.23629 -0.03397 18 6 H 1S 0.12144 -0.01628 -0.22679 0.21654 -0.00744 19 7 H 1S 0.13874 -0.12364 -0.13517 -0.18298 0.11915 20 8 H 1S 0.13874 -0.12360 0.13521 -0.18302 -0.11907 21 9 H 1S 0.12144 -0.01621 0.22682 0.21650 0.00727 22 10 H 1S 0.16150 -0.00767 0.17526 0.23629 0.03393 23 11 C 1S 0.27699 0.50617 -0.11946 -0.12815 -0.40897 24 1PX -0.04591 0.04490 0.03283 -0.05742 -0.03687 25 1PY -0.06286 -0.14402 -0.08514 0.08310 -0.27846 26 1PZ 0.01259 -0.00504 -0.01092 0.06218 0.00329 27 12 H 1S 0.11318 0.21068 -0.07938 -0.01912 -0.28970 28 13 H 1S 0.11890 0.19662 -0.08210 -0.05951 -0.27195 29 14 C 1S 0.27700 0.50622 0.11929 -0.12794 0.40901 30 1PX -0.04595 0.04480 -0.03282 -0.05738 0.03705 31 1PY 0.06283 0.14401 -0.08522 -0.08324 -0.27841 32 1PZ 0.01254 -0.00513 0.01094 0.06221 -0.00310 33 15 H 1S 0.11319 0.21071 0.07929 -0.01899 0.28969 34 16 H 1S 0.11890 0.19665 0.08207 -0.05934 0.27197 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61928 -0.58826 -0.53048 -0.51235 1 1 C 1S 0.23979 0.06014 -0.00925 -0.00419 -0.02880 2 1PX 0.14990 -0.01552 0.08314 0.24085 -0.00980 3 1PY 0.11912 0.34621 0.09880 0.04821 -0.04883 4 1PZ 0.25308 -0.15535 0.15874 0.30681 -0.14804 5 2 C 1S -0.28056 0.00136 0.02506 -0.01992 0.01974 6 1PX 0.07046 -0.13025 -0.20768 -0.18636 0.14033 7 1PY -0.16671 0.29720 -0.03801 -0.28618 -0.05523 8 1PZ 0.11740 -0.23164 -0.13239 -0.16004 0.07087 9 3 C 1S 0.28059 0.00141 0.02504 -0.01988 0.01984 10 1PX -0.07043 -0.13016 -0.20768 -0.18649 0.14035 11 1PY -0.16659 -0.29723 0.03798 0.28612 0.05524 12 1PZ -0.11739 -0.23174 -0.13230 -0.16004 0.07097 13 4 C 1S -0.23984 0.06004 -0.00917 -0.00424 -0.02879 14 1PX -0.14991 -0.01543 0.08310 0.24091 -0.00985 15 1PY 0.11923 -0.34613 -0.09875 -0.04819 0.04929 16 1PZ -0.25299 -0.15551 0.15889 0.30675 -0.14788 17 5 H 1S 0.24399 -0.14802 0.10456 0.23684 -0.10548 18 6 H 1S 0.18735 0.26315 0.05774 0.03528 -0.03371 19 7 H 1S -0.25961 0.24390 0.13835 0.04709 -0.10227 20 8 H 1S 0.25958 0.24396 0.13829 0.04716 -0.10227 21 9 H 1S -0.18742 0.26308 0.05771 0.03523 -0.03405 22 10 H 1S -0.24395 -0.14809 0.10472 0.23681 -0.10529 23 11 C 1S -0.14378 0.01029 -0.00304 -0.02072 -0.02210 24 1PX -0.03177 0.00554 0.20020 -0.10982 0.11562 25 1PY -0.09372 0.09566 0.04489 0.19088 0.56134 26 1PZ 0.04985 -0.13629 0.42611 -0.22211 0.02981 27 12 H 1S -0.07761 -0.02119 0.28215 -0.07446 0.25524 28 13 H 1S -0.12482 0.11908 -0.24204 0.19883 0.16996 29 14 C 1S 0.14381 0.01039 -0.00309 -0.02077 -0.02205 30 1PX 0.03192 0.00562 0.20016 -0.10972 0.11593 31 1PY -0.09360 -0.09582 -0.04444 -0.19108 -0.56127 32 1PZ -0.04961 -0.13632 0.42621 -0.22198 0.03019 33 15 H 1S 0.07767 -0.02120 0.28216 -0.07451 0.25521 34 16 H 1S 0.12468 0.11923 -0.24208 0.19878 0.17004 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46232 -0.46104 -0.44022 -0.42924 1 1 C 1S -0.05070 0.00717 0.05269 -0.00577 0.01053 2 1PX 0.08749 0.31253 -0.11482 0.07449 -0.10587 3 1PY 0.48471 0.04639 0.01092 -0.32998 0.05649 4 1PZ -0.11777 -0.22718 -0.29390 0.03769 -0.23674 5 2 C 1S -0.06372 -0.02329 -0.06551 -0.04691 -0.02032 6 1PX -0.14263 0.28553 0.25031 0.04216 0.14722 7 1PY 0.00401 -0.18497 -0.02460 0.38698 0.00572 8 1PZ -0.20133 -0.27543 0.20758 -0.19870 0.13744 9 3 C 1S 0.06370 -0.02289 0.06561 -0.04698 0.02026 10 1PX 0.14268 0.28376 -0.25211 0.04278 -0.14720 11 1PY 0.00403 0.18495 -0.02625 -0.38692 0.00501 12 1PZ 0.20117 -0.27681 -0.20597 -0.19839 -0.13774 13 4 C 1S 0.05072 0.00682 -0.05275 -0.00572 -0.01053 14 1PX -0.08747 0.31328 0.11280 0.07416 0.10602 15 1PY 0.48465 -0.04643 0.01142 0.32987 0.05713 16 1PZ 0.11786 -0.22532 0.29536 0.03701 0.23686 17 5 H 1S -0.18676 -0.09191 -0.20001 0.15874 -0.18435 18 6 H 1S 0.34740 0.08512 0.05330 -0.26977 0.06228 19 7 H 1S 0.12684 -0.05545 -0.27239 0.22271 -0.16175 20 8 H 1S -0.12679 -0.05364 0.27295 0.22222 0.16215 21 9 H 1S -0.34737 0.08494 -0.05407 -0.26960 -0.06282 22 10 H 1S 0.18678 -0.09068 0.20071 0.15819 0.18466 23 11 C 1S -0.02238 -0.01004 0.00113 -0.00356 0.00034 24 1PX -0.00049 -0.30355 -0.11837 -0.16859 0.15839 25 1PY -0.00379 -0.03422 0.00185 0.10867 0.00114 26 1PZ -0.04554 0.18873 -0.27042 0.04907 0.37578 27 12 H 1S -0.03518 -0.02565 -0.20540 0.00870 0.28234 28 13 H 1S 0.02444 -0.09110 0.20010 0.03149 -0.27943 29 14 C 1S 0.02238 -0.01005 -0.00105 -0.00358 -0.00034 30 1PX 0.00014 -0.30283 0.11997 -0.16841 -0.15855 31 1PY -0.00329 0.03418 0.00183 -0.10872 0.00077 32 1PZ 0.04550 0.19029 0.26926 0.04954 -0.37578 33 15 H 1S 0.03489 -0.02437 0.20553 0.00899 -0.28242 34 16 H 1S -0.02457 -0.09233 -0.19947 0.03115 0.27941 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01732 0.03067 0.09827 1 1 C 1S 0.05751 0.04442 0.08126 -0.01821 -0.04921 2 1PX 0.46805 0.03486 0.47986 0.03022 -0.34797 3 1PY -0.16012 -0.03810 -0.14471 0.00642 0.09821 4 1PZ -0.26431 0.04270 -0.28362 -0.02149 0.17988 5 2 C 1S 0.00049 -0.00637 0.00426 0.01677 -0.05370 6 1PX 0.20673 0.34173 -0.22879 -0.34370 0.30372 7 1PY -0.03522 -0.02174 0.04730 0.00922 -0.00283 8 1PZ -0.25426 -0.29647 0.20893 0.29253 -0.29855 9 3 C 1S -0.00052 -0.00636 0.00424 -0.01677 0.05368 10 1PX -0.20633 0.34194 -0.22888 0.34360 -0.30373 11 1PY -0.03535 0.02197 -0.04743 0.00937 -0.00298 12 1PZ 0.25390 -0.29679 0.20901 -0.29246 0.29857 13 4 C 1S -0.05748 0.04449 0.08127 0.01824 0.04924 14 1PX -0.46797 0.03541 0.47980 -0.03005 0.34798 15 1PY -0.16020 0.03831 0.14486 0.00647 0.09834 16 1PZ 0.26438 0.04245 -0.28358 0.02142 -0.17987 17 5 H 1S 0.00670 0.09702 -0.01200 -0.07274 0.01735 18 6 H 1S -0.04135 -0.00868 -0.00704 -0.00186 -0.02135 19 7 H 1S 0.05377 0.00660 0.03357 -0.01098 0.00101 20 8 H 1S -0.05374 0.00667 0.03357 0.01099 -0.00100 21 9 H 1S 0.04131 -0.00875 -0.00707 0.00184 0.02131 22 10 H 1S -0.00655 0.09708 -0.01201 0.07277 -0.01733 23 11 C 1S -0.02558 -0.07512 -0.04538 0.07013 0.05848 24 1PX -0.21776 0.47742 0.21426 -0.48713 -0.34842 25 1PY -0.02276 -0.09992 -0.04214 0.07024 0.05627 26 1PZ 0.10881 -0.18587 -0.09095 0.19699 0.14647 27 12 H 1S -0.05225 -0.01008 -0.04858 -0.04309 0.00078 28 13 H 1S -0.07563 -0.02341 -0.04270 -0.03126 -0.00195 29 14 C 1S 0.02550 -0.07513 -0.04537 -0.07013 -0.05848 30 1PX 0.21833 0.47718 0.21409 0.48721 0.34846 31 1PY -0.02263 0.10009 0.04218 0.07038 0.05637 32 1PZ -0.10906 -0.18563 -0.09079 -0.19695 -0.14638 33 15 H 1S 0.05218 -0.01008 -0.04854 0.04302 -0.00083 34 16 H 1S 0.07570 -0.02357 -0.04279 0.03129 0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18497 0.19365 0.20970 0.21009 0.21630 1 1 C 1S -0.03965 -0.14407 0.02900 -0.01894 0.14511 2 1PX 0.13016 0.22017 -0.00099 0.00924 -0.10927 3 1PY 0.22605 0.08938 0.00222 0.03997 -0.40394 4 1PZ 0.02713 0.31188 0.00536 -0.01830 0.08000 5 2 C 1S -0.14313 0.07214 0.00640 0.02406 -0.24174 6 1PX 0.05713 0.29669 0.00667 0.00115 -0.07213 7 1PY 0.56915 0.06228 -0.03690 0.01760 -0.15077 8 1PZ 0.04747 0.29526 -0.00626 0.00466 -0.06961 9 3 C 1S 0.14311 0.07214 -0.00601 0.02414 -0.24219 10 1PX -0.05733 0.29669 -0.00655 0.00119 -0.07229 11 1PY 0.56915 -0.06224 -0.03718 -0.01689 0.15062 12 1PZ -0.04735 0.29521 0.00643 0.00452 -0.06965 13 4 C 1S 0.03965 -0.14406 -0.02944 -0.01840 0.14534 14 1PX -0.13019 0.22019 0.00118 0.00917 -0.10947 15 1PY 0.22607 -0.08943 0.00157 -0.04004 0.40405 16 1PZ -0.02706 0.31181 -0.00564 -0.01834 0.07999 17 5 H 1S 0.07514 -0.20580 -0.01922 0.03877 -0.28596 18 6 H 1S -0.24693 0.04553 -0.02674 -0.02802 0.29836 19 7 H 1S -0.11091 0.31081 0.01443 -0.02090 0.16607 20 8 H 1S 0.11094 0.31078 -0.01464 -0.02065 0.16626 21 9 H 1S 0.24698 0.04549 0.02637 -0.02851 0.29833 22 10 H 1S -0.07518 -0.20574 0.01989 0.03852 -0.28605 23 11 C 1S -0.01088 0.00309 -0.20536 -0.02325 0.01610 24 1PX 0.00023 -0.01146 0.06658 -0.17279 -0.00057 25 1PY 0.02363 0.00177 0.62728 -0.02672 0.01616 26 1PZ -0.00049 -0.00452 -0.02953 -0.39903 -0.04775 27 12 H 1S -0.00910 0.00542 -0.16206 0.41381 0.02810 28 13 H 1S -0.00328 -0.00742 -0.16968 -0.36429 -0.06330 29 14 C 1S 0.01089 0.00308 0.20490 -0.02664 0.01625 30 1PX -0.00023 -0.01141 -0.06984 -0.17148 -0.00045 31 1PY 0.02362 -0.00194 0.62764 0.01587 -0.01621 32 1PZ 0.00050 -0.00452 0.02239 -0.39957 -0.04770 33 15 H 1S 0.00907 0.00533 0.16898 0.41103 0.02795 34 16 H 1S 0.00331 -0.00748 0.16361 -0.36710 -0.06338 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22901 0.23496 0.23826 1 1 C 1S -0.21324 0.16724 0.39969 -0.00845 -0.18648 2 1PX 0.23192 0.01914 0.04589 0.01077 -0.05089 3 1PY 0.03857 -0.11568 0.14255 -0.01543 -0.36981 4 1PZ 0.34156 0.15086 0.14483 -0.01121 0.00787 5 2 C 1S 0.35201 -0.34066 -0.00633 -0.07374 -0.15176 6 1PX 0.24874 0.13139 -0.05829 0.04252 -0.07862 7 1PY 0.03113 0.05521 -0.03320 -0.00459 0.28461 8 1PZ 0.17405 0.15554 -0.08050 0.07037 -0.10157 9 3 C 1S -0.35184 0.34047 -0.00628 0.07402 0.15174 10 1PX -0.24874 -0.13148 -0.05832 -0.04255 0.07849 11 1PY 0.03097 0.05533 0.03319 -0.00482 0.28462 12 1PZ -0.17405 -0.15557 -0.08054 -0.07043 0.10158 13 4 C 1S 0.21318 -0.16712 0.39967 0.00814 0.18650 14 1PX -0.23189 -0.01922 0.04589 -0.01069 0.05095 15 1PY 0.03838 -0.11539 -0.14258 -0.01534 -0.36970 16 1PZ -0.34158 -0.15089 0.14481 0.01125 -0.00790 17 5 H 1S -0.20170 -0.31401 -0.32132 -0.00295 0.02454 18 6 H 1S 0.14864 0.00099 -0.38433 0.00026 0.43420 19 7 H 1S -0.04787 0.39991 -0.05170 0.11413 -0.11004 20 8 H 1S 0.04769 -0.39978 -0.05178 -0.11447 0.11002 21 9 H 1S -0.14882 -0.00083 -0.38430 0.00002 -0.43411 22 10 H 1S 0.20184 0.31386 -0.32131 0.00310 -0.02462 23 11 C 1S -0.00715 0.08903 0.09909 -0.47075 -0.02673 24 1PX -0.01916 0.03855 0.02250 -0.13198 0.00504 25 1PY 0.00765 -0.02385 0.06803 0.03110 0.04025 26 1PZ 0.00285 0.01455 -0.01958 -0.06227 0.02931 27 12 H 1S 0.00305 -0.07169 -0.07822 0.40761 -0.02342 28 13 H 1S 0.00450 -0.03593 -0.10347 0.25301 0.01898 29 14 C 1S 0.00708 -0.08908 0.09940 0.47083 0.02676 30 1PX 0.01919 -0.03853 0.02253 0.13196 -0.00504 31 1PY 0.00771 -0.02385 -0.06786 0.03116 0.04021 32 1PZ -0.00271 -0.01453 -0.01961 0.06233 -0.02931 33 15 H 1S -0.00311 0.07172 -0.07827 -0.40773 0.02336 34 16 H 1S -0.00429 0.03599 -0.10368 -0.25305 -0.01896 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24927 1 1 C 1S 0.09239 0.00168 0.10186 0.31164 2 1PX -0.12663 -0.00441 0.04621 0.02345 3 1PY 0.14318 -0.02452 -0.01115 -0.08967 4 1PZ -0.22880 0.01072 0.05686 0.17356 5 2 C 1S -0.29821 -0.01266 0.01761 0.06272 6 1PX 0.06808 -0.01051 -0.03856 -0.19797 7 1PY -0.24346 0.02385 0.01482 0.05201 8 1PZ 0.12818 -0.01414 -0.02867 -0.26129 9 3 C 1S -0.29821 0.01280 0.01747 -0.06279 10 1PX 0.06796 0.01009 -0.03848 0.19798 11 1PY 0.24349 0.02374 -0.01505 0.05208 12 1PZ 0.12815 0.01383 -0.02860 0.26131 13 4 C 1S 0.09250 -0.00049 0.10166 -0.31169 14 1PX -0.12664 0.00490 0.04620 -0.02349 15 1PY -0.14319 -0.02446 0.01134 -0.08960 16 1PZ -0.22881 -0.01013 0.05695 -0.17365 17 5 H 1S 0.17206 -0.01663 -0.12838 -0.38433 18 6 H 1S -0.19917 0.02412 -0.06188 -0.10413 19 7 H 1S 0.39636 -0.01115 -0.05133 -0.28371 20 8 H 1S 0.39632 0.01066 -0.05123 0.28379 21 9 H 1S -0.19924 -0.02493 -0.06154 0.10418 22 10 H 1S 0.17200 0.01524 -0.12837 0.38442 23 11 C 1S -0.04521 0.10568 -0.35984 -0.06469 24 1PX -0.00379 -0.16427 -0.05136 0.01037 25 1PY -0.03318 -0.00682 -0.27291 -0.01609 26 1PZ 0.00749 -0.45092 0.04995 -0.00118 27 12 H 1S 0.04092 0.27278 0.33005 0.05588 28 13 H 1S 0.04572 -0.42439 0.37652 0.05655 29 14 C 1S -0.04484 -0.10940 -0.35855 0.06492 30 1PX -0.00373 0.16365 -0.05319 -0.01032 31 1PY 0.03316 -0.00355 0.27295 -0.01627 32 1PZ 0.00744 0.45142 0.04505 0.00117 33 15 H 1S 0.04063 -0.26934 0.33271 -0.05612 34 16 H 1S 0.04544 0.42824 0.37198 -0.05679 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03116 0.98518 3 1PY 0.03050 -0.00294 1.08812 4 1PZ 0.03547 0.02440 -0.04792 1.07114 5 2 C 1S 0.29852 -0.33396 -0.25614 -0.27037 1.10053 6 1PX 0.36400 0.19646 -0.34411 -0.51648 -0.05278 7 1PY 0.23890 -0.30655 -0.06662 -0.18087 0.02899 8 1PZ 0.25182 -0.62756 -0.12781 0.07671 -0.03461 9 3 C 1S -0.00276 0.00240 0.01310 -0.00891 0.28496 10 1PX 0.00709 0.00220 -0.01876 0.01476 -0.01668 11 1PY -0.00747 0.02565 0.01551 0.00069 0.48759 12 1PZ -0.01580 0.02081 0.00113 -0.01488 0.03094 13 4 C 1S -0.03375 -0.04138 0.02946 0.01851 -0.00276 14 1PX -0.04137 -0.22935 0.07225 0.12795 0.00241 15 1PY -0.02947 -0.07233 0.02699 0.04465 -0.01310 16 1PZ 0.01850 0.12796 -0.04459 -0.11506 -0.00891 17 5 H 1S 0.55217 0.24676 -0.30646 0.70775 0.00167 18 6 H 1S 0.55287 0.07276 0.80672 -0.10569 -0.01343 19 7 H 1S -0.01269 0.01418 0.00702 0.02011 0.56717 20 8 H 1S 0.03983 -0.05913 -0.02669 -0.02002 -0.01953 21 9 H 1S 0.01343 0.01322 -0.00996 -0.00218 0.04892 22 10 H 1S 0.00452 0.00086 -0.01640 0.00241 -0.01652 23 11 C 1S 0.01374 0.10904 -0.04827 -0.06672 -0.00181 24 1PX -0.13453 -0.39992 0.14908 0.22206 0.00220 25 1PY 0.01941 0.08576 -0.01732 -0.04989 -0.00068 26 1PZ 0.04806 0.17391 -0.05801 -0.09431 0.00572 27 12 H 1S -0.00043 0.02492 -0.00040 -0.01253 0.00801 28 13 H 1S 0.00665 0.01385 -0.00271 -0.01076 0.00072 29 14 C 1S -0.00427 0.00869 0.00408 -0.01255 -0.00625 30 1PX 0.03244 0.00866 -0.00736 0.01814 0.01331 31 1PY 0.00092 -0.02251 0.01018 0.01456 0.00013 32 1PZ -0.01398 -0.00304 0.00281 -0.00977 -0.00548 33 15 H 1S 0.00896 0.03438 -0.01417 -0.02079 0.00203 34 16 H 1S 0.00883 0.03345 -0.01343 -0.01844 0.00161 6 7 8 9 10 6 1PX 1.00959 7 1PY -0.02692 0.99310 8 1PZ 0.00523 -0.02306 1.05070 9 3 C 1S -0.01650 -0.48761 0.03084 1.10053 10 1PX 0.36995 0.01379 -0.24251 -0.05276 1.00957 11 1PY -0.01339 -0.64797 0.01638 -0.02901 0.02694 12 1PZ -0.24252 -0.01665 0.31156 -0.03462 0.00523 13 4 C 1S 0.00708 0.00748 -0.01580 0.29852 0.36409 14 1PX 0.00220 -0.02566 0.02081 -0.33401 0.19625 15 1PY 0.01875 0.01552 -0.00112 0.25612 0.34428 16 1PZ 0.01479 -0.00068 -0.01489 -0.27031 -0.51647 17 5 H 1S -0.02992 -0.00607 0.00068 -0.01652 0.03882 18 6 H 1S -0.01602 -0.00253 -0.00268 0.04892 -0.00310 19 7 H 1S -0.42554 0.38007 -0.56412 -0.01953 0.00766 20 8 H 1S 0.00766 0.01993 -0.01000 0.56717 -0.42543 21 9 H 1S -0.00308 -0.06703 0.00971 -0.01343 -0.01602 22 10 H 1S 0.03883 0.01707 -0.03440 0.00167 -0.02993 23 11 C 1S -0.02100 0.00428 0.02366 -0.00625 -0.03935 24 1PX -0.00772 -0.00049 0.01324 0.01331 0.21619 25 1PY -0.02387 0.00598 0.02095 -0.00012 -0.02930 26 1PZ -0.00274 0.00785 0.00326 -0.00549 -0.08629 27 12 H 1S -0.03164 0.00794 0.03354 0.00204 0.00865 28 13 H 1S -0.02820 0.00428 0.02075 0.00161 0.00248 29 14 C 1S -0.03934 0.00578 0.02949 -0.00181 -0.02101 30 1PX 0.21621 -0.02316 -0.17254 0.00221 -0.00769 31 1PY 0.02935 -0.00578 -0.02465 0.00068 0.02388 32 1PZ -0.08625 0.01107 0.06737 0.00571 -0.00271 33 15 H 1S 0.00866 -0.00212 -0.00720 0.00802 -0.03159 34 16 H 1S 0.00247 0.00099 -0.00103 0.00072 -0.02826 11 12 13 14 15 11 1PY 0.99311 12 1PZ 0.02304 1.05072 13 4 C 1S -0.23882 0.25177 1.12397 14 1PX 0.30675 -0.62754 0.03117 0.98518 15 1PY -0.06649 0.12764 -0.03050 0.00289 1.08810 16 1PZ 0.18066 0.07680 0.03546 0.02436 0.04793 17 5 H 1S -0.01706 -0.03440 0.00452 0.00086 0.01640 18 6 H 1S 0.06703 0.00973 0.01343 0.01321 0.00996 19 7 H 1S -0.01993 -0.01001 0.03983 -0.05914 0.02668 20 8 H 1S -0.38012 -0.56417 -0.01270 0.01417 -0.00702 21 9 H 1S 0.00251 -0.00267 0.55285 0.07293 -0.80670 22 10 H 1S 0.00606 0.00067 0.55218 0.24669 0.30633 23 11 C 1S -0.00580 0.02949 -0.00427 0.00869 -0.00408 24 1PX 0.02328 -0.17255 0.03245 0.00867 0.00737 25 1PY -0.00579 0.02461 -0.00092 0.02250 0.01019 26 1PZ -0.01112 0.06740 -0.01397 -0.00301 -0.00281 27 12 H 1S 0.00212 -0.00719 0.00898 0.03444 0.01421 28 13 H 1S -0.00098 -0.00104 0.00881 0.03338 0.01341 29 14 C 1S -0.00430 0.02366 0.01373 0.10904 0.04831 30 1PX 0.00049 0.01322 -0.13456 -0.39993 -0.14927 31 1PY 0.00599 -0.02095 -0.01946 -0.08589 -0.01740 32 1PZ 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16 H 1S -0.01081 0.00253 -0.00233 0.00308 0.00669 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00635 0.85079 23 11 C 1S 0.00903 -0.00851 1.11900 24 1PX 0.00544 0.05384 0.01109 1.02286 25 1PY -0.01366 -0.00734 0.05837 0.00967 1.02275 26 1PZ -0.00214 -0.01925 -0.00609 0.03903 -0.00812 27 12 H 1S -0.00197 0.00585 0.55472 0.38380 0.39890 28 13 H 1S -0.00232 0.00253 0.55444 -0.14444 0.39625 29 14 C 1S -0.00498 0.00532 0.30558 -0.07382 -0.49434 30 1PX 0.00257 -0.02225 -0.07414 0.66158 -0.05147 31 1PY -0.00106 0.00134 0.49431 0.05208 -0.64641 32 1PZ -0.00024 0.01236 0.03007 -0.22459 0.02034 33 15 H 1S 0.00681 0.00611 -0.00971 0.01900 0.01499 34 16 H 1S 0.00620 0.00104 -0.00745 0.01685 0.01203 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59500 0.86255 28 13 H 1S -0.69526 -0.01058 0.85615 29 14 C 1S 0.03043 -0.00972 -0.00744 1.11899 30 1PX -0.22466 0.01904 0.01684 0.01115 1.02285 31 1PY -0.01987 -0.01500 -0.01202 -0.05837 -0.00965 32 1PZ 0.19346 -0.01895 0.00266 -0.00606 0.03899 33 15 H 1S 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0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11899 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98518 3 1PY 1.08812 4 1PZ 1.07114 5 2 C 1S 1.10053 6 1PX 1.00959 7 1PY 0.99310 8 1PZ 1.05070 9 3 C 1S 1.10053 10 1PX 1.00957 11 1PY 0.99311 12 1PZ 1.05072 13 4 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08810 16 1PZ 1.07119 17 5 H 1S 0.85080 18 6 H 1S 0.86534 19 7 H 1S 0.86249 20 8 H 1S 0.86249 21 9 H 1S 0.86534 22 10 H 1S 0.85079 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02275 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11899 30 1PX 1.02285 31 1PY 1.02276 32 1PZ 1.11574 33 15 H 1S 0.86256 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268406 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153922 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268434 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850799 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862494 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280323 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856153 0.000000 0.000000 0.000000 14 C 0.000000 4.280334 0.000000 0.000000 15 H 0.000000 0.000000 0.862559 0.000000 16 H 0.000000 0.000000 0.000000 0.856138 Mulliken charges: 1 1 C -0.268406 2 C -0.153922 3 C -0.153922 4 C -0.268434 5 H 0.149201 6 H 0.134659 7 H 0.137508 8 H 0.137506 9 H 0.134657 10 H 0.149207 11 C -0.280323 12 H 0.137452 13 H 0.143847 14 C -0.280334 15 H 0.137441 16 H 0.143862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015454 2 C -0.016414 3 C -0.016416 4 C 0.015430 11 C 0.000976 14 C 0.000969 APT charges: 1 1 C -0.219724 2 C -0.194392 3 C -0.194335 4 C -0.219765 5 H 0.122225 6 H 0.154916 7 H 0.154271 8 H 0.154266 9 H 0.154919 10 H 0.122233 11 C -0.303689 12 H 0.150691 13 H 0.135677 14 C -0.303751 15 H 0.150661 16 H 0.135721 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057418 2 C -0.040121 3 C -0.040069 4 C 0.057388 11 C -0.017321 14 C -0.017369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= 0.0001 Z= 0.1475 Tot= 0.5521 N-N= 1.440492068508D+02 E-N=-2.461479271144D+02 KE=-2.102725441304D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057699 -1.075238 2 O -0.952689 -0.971451 3 O -0.926232 -0.941274 4 O -0.805981 -0.818332 5 O -0.751849 -0.777570 6 O -0.656483 -0.680189 7 O -0.619280 -0.613104 8 O -0.588260 -0.586489 9 O -0.530480 -0.499582 10 O -0.512347 -0.489811 11 O -0.501749 -0.505168 12 O -0.462317 -0.453843 13 O -0.461040 -0.480575 14 O -0.440225 -0.447710 15 O -0.429245 -0.457699 16 O -0.327540 -0.360857 17 O -0.325341 -0.354736 18 V 0.017319 -0.260067 19 V 0.030673 -0.254555 20 V 0.098269 -0.218321 21 V 0.184970 -0.168015 22 V 0.193650 -0.188132 23 V 0.209698 -0.151711 24 V 0.210093 -0.237061 25 V 0.216296 -0.211604 26 V 0.218237 -0.178879 27 V 0.224924 -0.243745 28 V 0.229011 -0.244555 29 V 0.234957 -0.245853 30 V 0.238257 -0.188976 31 V 0.239732 -0.207071 32 V 0.244451 -0.201746 33 V 0.244616 -0.228605 34 V 0.249274 -0.209640 Total kinetic energy from orbitals=-2.102725441304D+01 Exact polarizability: 62.763 -0.001 67.156 6.707 0.001 33.560 Approx polarizability: 52.480 -0.003 60.150 7.635 0.000 24.971 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -948.9663 -5.6506 -4.8885 -2.1778 -0.0065 0.1357 Low frequencies --- 1.3467 144.9208 200.5062 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5113849 4.9050110 3.6314171 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.9663 144.9208 200.5062 Red. masses -- 6.8304 2.0449 4.7302 Frc consts -- 3.6241 0.0253 0.1120 IR Inten -- 15.7104 0.5767 2.2004 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 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 3 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 4 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 5 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 6 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 7 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 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 -0.11 0.01 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 16 1 0.19 0.05 -0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.2610 355.0609 406.8013 Red. masses -- 2.6561 2.7487 2.0297 Frc consts -- 0.1160 0.2042 0.1979 IR Inten -- 0.4121 0.6344 1.2526 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 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 3 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 4 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 5 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 6 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 7 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 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 -0.12 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 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 13 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.03 -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 -- 467.4018 592.3881 662.0341 Red. masses -- 3.6333 2.3567 1.0870 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5603 3.2332 6.0051 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 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 3 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 4 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 5 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 6 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 7 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -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 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 16 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9962 796.8015 863.1718 Red. masses -- 1.1619 1.2233 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7646 0.0022 9.0504 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 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 3 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 4 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 5 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 6 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 7 1 -0.28 0.02 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 8 1 -0.28 -0.02 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 -0.01 10 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 11 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 13 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 15 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 16 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 13 14 15 A A A Frequencies -- 897.9882 924.2194 927.0057 Red. masses -- 1.2696 1.1335 1.0663 Frc consts -- 0.6032 0.5704 0.5399 IR Inten -- 8.9666 26.7197 0.8798 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 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 3 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 4 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 5 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 6 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 7 1 0.20 -0.06 -0.20 -0.33 0.02 0.27 0.00 -0.02 -0.03 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 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.21 -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 -- 954.7102 973.5275 1035.6013 Red. masses -- 1.3243 1.4211 1.1318 Frc consts -- 0.7112 0.7935 0.7151 IR Inten -- 5.4538 2.0777 0.7618 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 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 3 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 4 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 5 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 6 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 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 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.10 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 -- 1047.8575 1092.2795 1092.6654 Red. masses -- 1.4825 1.2134 1.3314 Frc consts -- 0.9591 0.8530 0.9365 IR Inten -- 10.1453 111.2852 2.1321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.04 -0.06 0.02 0.05 0.06 -0.03 -0.03 2 6 -0.01 0.06 -0.07 0.00 0.01 -0.02 -0.01 0.02 0.00 3 6 0.01 0.06 0.07 0.00 -0.02 -0.02 0.01 0.02 0.00 4 6 0.01 -0.10 -0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.04 5 1 0.15 0.31 0.10 0.34 -0.06 -0.12 -0.31 0.13 0.14 6 1 -0.39 -0.05 -0.28 0.26 -0.04 -0.15 -0.31 0.03 0.09 7 1 -0.04 0.20 0.06 0.00 0.05 0.00 0.00 0.08 0.04 8 1 0.04 0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 9 1 0.39 -0.05 0.28 0.24 0.04 -0.15 0.33 0.03 -0.10 10 1 -0.15 0.31 -0.10 0.32 0.05 -0.11 0.34 0.14 -0.15 11 6 -0.03 0.00 0.01 -0.05 0.01 0.02 0.09 -0.01 -0.02 12 1 0.13 -0.02 -0.08 0.31 -0.08 -0.16 -0.25 0.09 0.13 13 1 0.20 -0.04 -0.05 0.38 -0.08 -0.11 -0.33 0.01 0.07 14 6 0.03 0.00 -0.01 -0.04 -0.01 0.02 -0.09 -0.01 0.02 15 1 -0.13 -0.02 0.08 0.30 0.07 -0.15 0.27 0.09 -0.14 16 1 -0.20 -0.04 0.05 0.35 0.08 -0.11 0.36 0.01 -0.07 22 23 24 A A A Frequencies -- 1132.4133 1176.5552 1247.8815 Red. masses -- 1.4926 1.2987 1.1549 Frc consts -- 1.1277 1.0592 1.0596 IR Inten -- 0.3251 3.2368 0.8779 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 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 4 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 5 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 6 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 7 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 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 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.14 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 -- 1298.1172 1306.1315 1324.1563 Red. masses -- 1.1632 1.0427 1.1123 Frc consts -- 1.1549 1.0480 1.1491 IR Inten -- 4.1998 0.3241 23.8813 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 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 6 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 7 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 1 -0.18 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 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.03 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 -- 1328.2380 1388.8366 1444.1838 Red. masses -- 1.1036 2.1723 3.9027 Frc consts -- 1.1471 2.4687 4.7958 IR Inten -- 9.6806 15.5084 1.3791 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 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 -0.05 -0.22 -0.04 3 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 -0.05 0.22 -0.04 4 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 5 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 6 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 7 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 8 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 9 1 -0.26 0.00 -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 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 0.00 -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 -- 1606.1550 1609.7665 2704.6861 Red. masses -- 8.9546 7.0485 1.0872 Frc consts -- 13.6104 10.7614 4.6858 IR Inten -- 1.6006 0.1677 0.7370 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 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 3 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 4 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 5 1 -0.11 0.13 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 6 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 0.01 0.08 0.00 7 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 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 1 0.11 0.00 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 0.11 0.01 0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 16 1 -0.08 0.00 -0.19 0.00 -0.02 0.01 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7596 2711.7844 2735.8115 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7093 4.7170 4.8808 IR Inten -- 26.4234 10.0089 86.9613 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 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 5 1 0.18 -0.16 0.52 0.17 -0.16 0.49 -0.01 0.01 -0.03 6 1 -0.05 -0.35 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 7 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 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 1 -0.03 -0.04 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 16 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0783 2758.4495 2762.5986 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7206 4.7288 IR Inten -- 65.9307 90.8283 28.2364 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 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 3 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 5 1 0.04 -0.03 0.11 -0.02 0.03 -0.07 0.10 -0.13 0.32 6 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 7 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.01 -0.01 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 1 -0.01 -0.01 -0.02 0.19 0.19 0.28 -0.11 -0.12 -0.16 13 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 16 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7587 2771.6843 2774.1577 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0199 24.8026 140.7903 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 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 5 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 6 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 7 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 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 0.19 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 13 1 0.03 -0.10 0.17 -0.04 0.12 -0.20 0.07 -0.22 0.37 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.07 -0.11 0.13 -0.13 0.18 0.21 -0.22 0.31 16 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.22925 466.76798 734.88832 X 0.99964 -0.00006 0.02686 Y 0.00006 1.00000 0.00000 Z -0.02686 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18556 0.11786 Rotational constants (GHZ): 4.39935 3.86646 2.45580 1 imaginary frequencies ignored. Zero-point vibrational energy 339299.2 (Joules/Mol) 81.09446 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.51 288.48 391.72 510.85 585.30 (Kelvin) 672.49 852.31 952.52 1025.84 1146.42 1241.91 1292.00 1329.74 1333.75 1373.61 1400.69 1490.00 1507.63 1571.54 1572.10 1629.29 1692.80 1795.42 1867.70 1879.23 1905.16 1911.04 1998.22 2077.86 2310.90 2316.09 3891.44 3897.30 3901.65 3936.22 3959.62 3968.79 3974.76 3976.43 3987.83 3991.39 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135651 Thermal correction to Enthalpy= 0.136595 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248511 Sum of electronic and thermal Enthalpies= 0.249455 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 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 83.345 18.815 11.937 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 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128970D-45 -45.889510 -105.664502 Total V=0 0.357333D+14 13.553073 31.207103 Vib (Bot) 0.328603D-58 -58.483328 -134.662840 Vib (Bot) 1 0.140119D+01 0.146497 0.337321 Vib (Bot) 2 0.994267D+00 -0.002497 -0.005749 Vib (Bot) 3 0.709018D+00 -0.149343 -0.343874 Vib (Bot) 4 0.517913D+00 -0.285743 -0.657948 Vib (Bot) 5 0.435949D+00 -0.360564 -0.830230 Vib (Bot) 6 0.361665D+00 -0.441693 -1.017036 Vib (Bot) 7 0.254035D+00 -0.595106 -1.370282 Vib (V=0) 0.910447D+01 0.959255 2.208765 Vib (V=0) 1 0.198773D+01 0.298357 0.686992 Vib (V=0) 2 0.161291D+01 0.207610 0.478040 Vib (V=0) 3 0.136759D+01 0.135955 0.313048 Vib (V=0) 4 0.121988D+01 0.086319 0.198756 Vib (V=0) 5 0.116336D+01 0.065716 0.151316 Vib (V=0) 6 0.111709D+01 0.048089 0.110728 Vib (V=0) 7 0.106083D+01 0.025647 0.059055 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134283D+06 5.128021 11.807705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071445 -0.000009600 -0.000006569 2 6 0.000030154 -0.000112605 -0.000030561 3 6 0.000040333 0.000114771 -0.000016402 4 6 -0.000051301 0.000019009 -0.000003135 5 1 -0.000003265 -0.000005052 0.000005817 6 1 0.000011498 -0.000007679 0.000014413 7 1 0.000004344 -0.000000983 -0.000000896 8 1 0.000002958 0.000000818 -0.000002336 9 1 0.000002652 0.000001930 0.000012612 10 1 0.000011474 -0.000000919 0.000009748 11 6 0.000013401 -0.000049094 0.000018220 12 1 -0.000003863 -0.000001445 0.000003886 13 1 0.000004544 -0.000000525 -0.000004377 14 6 0.000019531 0.000051551 0.000009737 15 1 -0.000008152 0.000004102 -0.000002884 16 1 -0.000002864 -0.000004279 -0.000007274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114771 RMS 0.000030630 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C6H10|SW4913|02-Feb-2017| 0||# opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.3113318087,- 1.4249415687,0.5163622666|C,1.2279206731,-0.7629003683,-0.2743904402|C ,1.2919974278,0.6465730038,-0.2775412528|C,0.4394517781,1.3926296011,0 .5100645359|H,0.0069801029,-1.0386280079,1.4841130296|H,0.149604579,-2 .4892895276,0.4088990716|H,1.7946389554,-1.3082317387,-1.0286176387|H, 1.9057613095,1.1348541636,-1.0340387614|H,0.3751828337,2.4668002524,0. 3978160795|H,0.1013928389,1.0399839468,1.4794746542|C,-1.4852604682,-0 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15,0.00011261,0.00003056,-0.00004033,-0.00011477,0.00001640,0.00005130 ,-0.00001901,0.00000313,0.00000326,0.00000505,-0.00000582,-0.00001150, 0.00000768,-0.00001441,-0.00000434,0.00000098,0.00000090,-0.00000296,- 0.00000082,0.00000234,-0.00000265,-0.00000193,-0.00001261,-0.00001147, 0.00000092,-0.00000975,-0.00001340,0.00004909,-0.00001822,0.00000386,0 .00000144,-0.00000389,-0.00000454,0.00000052,0.00000438,-0.00001953,-0 .00005155,-0.00000974,0.00000815,-0.00000410,0.00000288,0.00000286,0.0 0000428,0.00000727|||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 17:22:16 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3113318087,-1.4249415687,0.5163622666 C,0,1.2279206731,-0.7629003683,-0.2743904402 C,0,1.2919974278,0.6465730038,-0.2775412528 C,0,0.4394517781,1.3926296011,0.5100645359 H,0,0.0069801029,-1.0386280079,1.4841130296 H,0,0.149604579,-2.4892895276,0.4088990716 H,0,1.7946389554,-1.3082317387,-1.0286176387 H,0,1.9057613095,1.1348541636,-1.0340387614 H,0,0.3751828337,2.4668002524,0.3978160795 H,0,0.1013928389,1.0399839468,1.4794746542 C,0,-1.4852604682,-0.6248610227,-0.2608850836 H,0,-2.0423026621,-1.154885347,0.5014940819 H,0,-1.3410842742,-1.1858967595,-1.1763293729 C,0,-1.422666675,0.7554580539,-0.263348074 H,0,-1.9290808468,1.3363639343,0.4972770454 H,0,-1.2286733808,1.2979473847,-1.1807701411 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4109 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.1146 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.7637 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.9582 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.9157 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 113.374 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 87.411 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 102.0459 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7157 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.1353 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3441 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7183 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.3438 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.134 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 120.9517 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.7712 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 99.9278 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 113.3706 calculate D2E/DX2 analytically ! ! A17 A(9,4,14) 102.058 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 87.3921 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 89.6036 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0907 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8843 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.201 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9008 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6516 calculate D2E/DX2 analytically ! ! A25 A(4,14,11) 109.8919 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 89.6144 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 90.0662 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.8969 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6552 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2038 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -33.4812 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 156.9619 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 170.2361 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.6792 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 59.6315 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,7) -109.9254 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -175.0319 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 70.7671 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -52.1014 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) -53.2261 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) -167.4271 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) 69.7044 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,12) 60.1289 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,13) -54.0721 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,14) -176.9405 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.001 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -169.7442 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 169.7411 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) -0.0041 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -170.2466 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 33.4781 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -59.6211 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) -0.6844 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) -156.9597 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,14) 109.9411 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,11) 52.0354 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 174.968 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -70.8281 calculate D2E/DX2 analytically ! ! D29 D(9,4,14,11) 176.8766 calculate D2E/DX2 analytically ! ! D30 D(9,4,14,15) -60.1909 calculate D2E/DX2 analytically ! ! D31 D(9,4,14,16) 54.013 calculate D2E/DX2 analytically ! ! D32 D(10,4,14,11) -69.7752 calculate D2E/DX2 analytically ! ! D33 D(10,4,14,15) 53.1573 calculate D2E/DX2 analytically ! ! D34 D(10,4,14,16) 167.3612 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,4) 0.0376 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -101.9784 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 102.5053 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,4) 102.0367 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 0.0207 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -155.4956 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,4) -102.454 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 155.53 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 0.0137 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 0.311332 -1.424942 0.516362 2 6 0 1.227921 -0.762900 -0.274390 3 6 0 1.291997 0.646573 -0.277541 4 6 0 0.439452 1.392630 0.510065 5 1 0 0.006980 -1.038628 1.484113 6 1 0 0.149605 -2.489290 0.408899 7 1 0 1.794639 -1.308232 -1.028618 8 1 0 1.905761 1.134854 -1.034039 9 1 0 0.375183 2.466800 0.397816 10 1 0 0.101393 1.039984 1.479475 11 6 0 -1.485260 -0.624861 -0.260885 12 1 0 -2.042303 -1.154885 0.501494 13 1 0 -1.341084 -1.185897 -1.176329 14 6 0 -1.422667 0.755458 -0.263348 15 1 0 -1.929081 1.336364 0.497277 16 1 0 -1.228673 1.297947 -1.180770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379755 0.000000 3 C 2.425523 1.410933 0.000000 4 C 2.820490 2.425564 1.379767 0.000000 5 H 1.085546 2.158485 2.755830 2.654584 0.000000 6 H 1.081915 2.147107 3.407330 3.894039 1.811310 7 H 2.144944 1.089686 2.153608 3.390977 3.095517 8 H 3.390944 2.153603 1.089685 2.144940 3.830207 9 H 3.894070 3.407343 2.147064 1.081930 3.688311 10 H 2.654716 2.755993 2.158568 1.085541 2.080760 11 C 2.114707 2.716724 3.054502 2.892948 2.333025 12 H 2.369124 3.383786 3.869070 3.556545 2.275657 13 H 2.377567 2.755396 3.331499 3.558515 2.986121 14 C 2.892895 3.054693 2.716884 2.114625 2.883792 15 H 3.555928 3.868984 3.384007 2.369235 3.219125 16 H 3.558932 3.332187 2.755702 2.377084 3.753402 6 7 8 9 10 6 H 0.000000 7 H 2.483443 0.000000 8 H 4.277917 2.445618 0.000000 9 H 4.961233 4.277901 2.483336 0.000000 10 H 3.688391 3.830369 3.095561 1.811284 0.000000 11 C 2.568558 3.437172 3.897870 3.667902 2.884099 12 H 2.567813 4.133628 4.815390 4.355639 3.220144 13 H 2.536520 3.141583 3.993512 4.331940 3.753476 14 C 3.667743 3.898142 3.437490 2.568675 2.332626 15 H 4.354810 4.815426 4.134193 2.568542 2.274945 16 H 4.332420 3.994463 3.142103 2.535844 2.985385 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083322 1.818725 0.000000 14 C 1.381740 2.149033 2.146870 0.000000 15 H 2.148997 2.493824 3.083585 1.082801 0.000000 16 H 2.146909 3.083568 2.486390 1.083324 1.818760 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 -0.379884 1.410126 0.509857 2 6 0 -1.260314 0.705294 -0.284988 3 6 0 -1.260052 -0.705639 -0.285130 4 6 0 -0.379388 -1.410363 0.509572 5 1 0 -0.064374 1.040156 1.480416 6 1 0 -0.266167 2.480510 0.400830 7 1 0 -1.846515 1.222607 -1.044047 8 1 0 -1.846116 -1.223010 -1.044254 9 1 0 -0.265510 -2.480723 0.400323 10 1 0 -0.063903 -1.040604 1.480214 11 6 0 1.456199 0.691148 -0.254247 12 1 0 1.983661 1.247645 0.510304 13 1 0 1.292398 1.243073 -1.171926 14 6 0 1.456609 -0.690592 -0.253763 15 1 0 1.984150 -1.246179 0.511404 16 1 0 1.293361 -1.243317 -1.171062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993480 3.8664632 2.4558033 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.717877289997 2.664752366878 0.963489206737 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.381649182823 1.332812391561 -0.538549149937 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 C3 Shell 3 SP 6 bf 9 - 12 -2.381153088236 -1.333463850596 -0.538818462636 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.716940330936 -2.665200462259 0.962952051522 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 17 - 17 -0.121648920886 1.965609913758 2.797579965948 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 H6 Shell 6 S 6 bf 18 - 18 -0.502981962900 4.687485194192 0.757459224208 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.489407054489 2.310393155603 -1.972962908927 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.488653423026 -2.311154583257 -1.973354254933 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 -0.501741623044 -4.687886594710 0.756501767803 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 -0.120758738102 -1.966456860438 2.797199407702 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 2.751816834324 1.306079561243 -0.480457957216 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.748575980358 2.357707131890 0.964333877429 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.442278311648 2.349067984340 -2.214618619200 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.752592652465 -1.305029922550 -0.479543234276 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.749500981978 -2.354937384680 0.966413188458 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 2.444098879680 -2.349528462365 -2.212986373650 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 144.0492068508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 TS.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) = 0.112860223638 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.43D-04 Max=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.01D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.02D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05770 -0.95269 -0.92623 -0.80598 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61928 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46232 -0.46104 -0.44022 -0.42924 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09827 0.18497 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05770 -0.95269 -0.92623 -0.80598 -0.75185 1 1 C 1S 0.34934 -0.08931 -0.47054 0.36876 0.04126 2 1PX -0.04146 0.11783 0.05599 0.05841 -0.16478 3 1PY -0.09847 0.03984 -0.01112 0.08493 -0.02315 4 1PZ -0.05788 0.03548 0.05758 0.12098 -0.05068 5 2 C 1S 0.42084 -0.30405 -0.28777 -0.26951 0.18327 6 1PX 0.08919 0.01585 -0.08307 0.14986 -0.01610 7 1PY -0.06854 0.06945 -0.20469 0.20402 0.12109 8 1PZ 0.05898 -0.01160 -0.06470 0.17742 0.00868 9 3 C 1S 0.42083 -0.30397 0.28786 -0.26959 -0.18313 10 1PX 0.08916 0.01590 0.08313 0.14993 0.01594 11 1PY 0.06857 -0.06950 -0.20467 -0.20395 0.12125 12 1PZ 0.05899 -0.01159 0.06467 0.17736 -0.00874 13 4 C 1S 0.34933 -0.08915 0.47060 0.36869 -0.04146 14 1PX -0.04148 0.11784 -0.05602 0.05849 0.16480 15 1PY 0.09847 -0.03980 -0.01112 -0.08494 -0.02302 16 1PZ -0.05785 0.03546 -0.05758 0.12098 0.05069 17 5 H 1S 0.16151 -0.00775 -0.17523 0.23629 -0.03397 18 6 H 1S 0.12144 -0.01628 -0.22679 0.21654 -0.00744 19 7 H 1S 0.13874 -0.12364 -0.13517 -0.18298 0.11915 20 8 H 1S 0.13874 -0.12360 0.13521 -0.18302 -0.11907 21 9 H 1S 0.12144 -0.01621 0.22682 0.21650 0.00727 22 10 H 1S 0.16150 -0.00767 0.17526 0.23629 0.03393 23 11 C 1S 0.27699 0.50617 -0.11946 -0.12815 -0.40897 24 1PX -0.04591 0.04490 0.03283 -0.05742 -0.03687 25 1PY -0.06286 -0.14402 -0.08514 0.08310 -0.27846 26 1PZ 0.01259 -0.00504 -0.01092 0.06218 0.00329 27 12 H 1S 0.11318 0.21068 -0.07938 -0.01912 -0.28970 28 13 H 1S 0.11890 0.19662 -0.08210 -0.05951 -0.27195 29 14 C 1S 0.27700 0.50622 0.11929 -0.12794 0.40901 30 1PX -0.04595 0.04480 -0.03282 -0.05738 0.03705 31 1PY 0.06283 0.14401 -0.08522 -0.08324 -0.27841 32 1PZ 0.01254 -0.00513 0.01094 0.06221 -0.00310 33 15 H 1S 0.11319 0.21071 0.07929 -0.01899 0.28969 34 16 H 1S 0.11890 0.19665 0.08207 -0.05934 0.27197 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61928 -0.58826 -0.53048 -0.51235 1 1 C 1S 0.23979 0.06014 -0.00925 -0.00419 -0.02880 2 1PX 0.14990 -0.01552 0.08314 0.24085 -0.00980 3 1PY 0.11912 0.34621 0.09880 0.04821 -0.04883 4 1PZ 0.25308 -0.15535 0.15874 0.30681 -0.14804 5 2 C 1S -0.28056 0.00136 0.02506 -0.01992 0.01974 6 1PX 0.07046 -0.13025 -0.20768 -0.18636 0.14033 7 1PY -0.16671 0.29720 -0.03801 -0.28618 -0.05523 8 1PZ 0.11740 -0.23164 -0.13239 -0.16004 0.07087 9 3 C 1S 0.28059 0.00141 0.02504 -0.01988 0.01984 10 1PX -0.07043 -0.13016 -0.20768 -0.18649 0.14035 11 1PY -0.16659 -0.29723 0.03798 0.28612 0.05524 12 1PZ -0.11739 -0.23174 -0.13230 -0.16004 0.07097 13 4 C 1S -0.23984 0.06004 -0.00917 -0.00424 -0.02879 14 1PX -0.14991 -0.01543 0.08310 0.24091 -0.00985 15 1PY 0.11923 -0.34613 -0.09875 -0.04819 0.04929 16 1PZ -0.25299 -0.15551 0.15889 0.30675 -0.14788 17 5 H 1S 0.24399 -0.14802 0.10456 0.23684 -0.10548 18 6 H 1S 0.18735 0.26315 0.05774 0.03528 -0.03371 19 7 H 1S -0.25961 0.24390 0.13835 0.04709 -0.10227 20 8 H 1S 0.25958 0.24396 0.13829 0.04716 -0.10227 21 9 H 1S -0.18742 0.26308 0.05771 0.03523 -0.03405 22 10 H 1S -0.24395 -0.14809 0.10472 0.23681 -0.10529 23 11 C 1S -0.14378 0.01029 -0.00304 -0.02072 -0.02210 24 1PX -0.03177 0.00554 0.20020 -0.10982 0.11562 25 1PY -0.09372 0.09566 0.04489 0.19088 0.56134 26 1PZ 0.04985 -0.13629 0.42611 -0.22211 0.02981 27 12 H 1S -0.07761 -0.02119 0.28215 -0.07446 0.25524 28 13 H 1S -0.12482 0.11908 -0.24204 0.19883 0.16996 29 14 C 1S 0.14381 0.01039 -0.00309 -0.02077 -0.02205 30 1PX 0.03192 0.00562 0.20016 -0.10972 0.11593 31 1PY -0.09360 -0.09582 -0.04444 -0.19108 -0.56127 32 1PZ -0.04961 -0.13632 0.42621 -0.22198 0.03019 33 15 H 1S 0.07767 -0.02120 0.28216 -0.07451 0.25521 34 16 H 1S 0.12468 0.11923 -0.24208 0.19878 0.17004 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46232 -0.46104 -0.44022 -0.42924 1 1 C 1S -0.05070 0.00717 0.05269 -0.00577 0.01053 2 1PX 0.08749 0.31253 -0.11482 0.07449 -0.10587 3 1PY 0.48471 0.04639 0.01092 -0.32998 0.05649 4 1PZ -0.11777 -0.22718 -0.29390 0.03769 -0.23674 5 2 C 1S -0.06372 -0.02329 -0.06551 -0.04691 -0.02032 6 1PX -0.14263 0.28553 0.25031 0.04216 0.14722 7 1PY 0.00401 -0.18497 -0.02460 0.38698 0.00572 8 1PZ -0.20133 -0.27543 0.20758 -0.19870 0.13744 9 3 C 1S 0.06370 -0.02289 0.06561 -0.04698 0.02026 10 1PX 0.14268 0.28376 -0.25211 0.04278 -0.14720 11 1PY 0.00403 0.18495 -0.02625 -0.38692 0.00501 12 1PZ 0.20117 -0.27681 -0.20597 -0.19839 -0.13774 13 4 C 1S 0.05072 0.00682 -0.05275 -0.00572 -0.01053 14 1PX -0.08747 0.31328 0.11280 0.07416 0.10602 15 1PY 0.48465 -0.04643 0.01142 0.32987 0.05713 16 1PZ 0.11786 -0.22532 0.29536 0.03701 0.23686 17 5 H 1S -0.18676 -0.09191 -0.20001 0.15874 -0.18435 18 6 H 1S 0.34740 0.08512 0.05330 -0.26977 0.06228 19 7 H 1S 0.12684 -0.05545 -0.27239 0.22271 -0.16175 20 8 H 1S -0.12679 -0.05364 0.27295 0.22222 0.16215 21 9 H 1S -0.34737 0.08494 -0.05407 -0.26960 -0.06282 22 10 H 1S 0.18678 -0.09068 0.20071 0.15819 0.18466 23 11 C 1S -0.02238 -0.01004 0.00113 -0.00356 0.00034 24 1PX -0.00049 -0.30355 -0.11837 -0.16859 0.15839 25 1PY -0.00379 -0.03422 0.00185 0.10867 0.00114 26 1PZ -0.04554 0.18873 -0.27042 0.04907 0.37578 27 12 H 1S -0.03518 -0.02565 -0.20540 0.00870 0.28234 28 13 H 1S 0.02444 -0.09110 0.20010 0.03149 -0.27943 29 14 C 1S 0.02238 -0.01005 -0.00105 -0.00358 -0.00034 30 1PX 0.00014 -0.30283 0.11997 -0.16841 -0.15855 31 1PY -0.00329 0.03418 0.00183 -0.10872 0.00077 32 1PZ 0.04550 0.19029 0.26926 0.04954 -0.37578 33 15 H 1S 0.03489 -0.02437 0.20553 0.00899 -0.28242 34 16 H 1S -0.02457 -0.09233 -0.19947 0.03115 0.27941 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01732 0.03067 0.09827 1 1 C 1S 0.05751 0.04442 0.08126 -0.01821 -0.04921 2 1PX 0.46805 0.03486 0.47986 0.03022 -0.34797 3 1PY -0.16012 -0.03810 -0.14471 0.00642 0.09821 4 1PZ -0.26431 0.04270 -0.28362 -0.02149 0.17988 5 2 C 1S 0.00049 -0.00637 0.00426 0.01677 -0.05370 6 1PX 0.20673 0.34173 -0.22879 -0.34370 0.30372 7 1PY -0.03522 -0.02174 0.04730 0.00922 -0.00283 8 1PZ -0.25426 -0.29647 0.20893 0.29253 -0.29855 9 3 C 1S -0.00052 -0.00636 0.00424 -0.01677 0.05368 10 1PX -0.20633 0.34194 -0.22888 0.34360 -0.30373 11 1PY -0.03535 0.02197 -0.04743 0.00937 -0.00298 12 1PZ 0.25390 -0.29679 0.20901 -0.29246 0.29857 13 4 C 1S -0.05748 0.04449 0.08127 0.01824 0.04924 14 1PX -0.46797 0.03541 0.47980 -0.03005 0.34798 15 1PY -0.16020 0.03831 0.14486 0.00647 0.09834 16 1PZ 0.26438 0.04245 -0.28358 0.02142 -0.17987 17 5 H 1S 0.00670 0.09702 -0.01200 -0.07274 0.01735 18 6 H 1S -0.04135 -0.00868 -0.00704 -0.00186 -0.02135 19 7 H 1S 0.05377 0.00660 0.03357 -0.01098 0.00101 20 8 H 1S -0.05374 0.00667 0.03357 0.01099 -0.00100 21 9 H 1S 0.04131 -0.00875 -0.00707 0.00184 0.02131 22 10 H 1S -0.00655 0.09708 -0.01201 0.07277 -0.01733 23 11 C 1S -0.02558 -0.07512 -0.04538 0.07013 0.05848 24 1PX -0.21776 0.47742 0.21426 -0.48713 -0.34842 25 1PY -0.02276 -0.09992 -0.04214 0.07024 0.05627 26 1PZ 0.10881 -0.18587 -0.09095 0.19699 0.14647 27 12 H 1S -0.05225 -0.01008 -0.04858 -0.04309 0.00078 28 13 H 1S -0.07563 -0.02341 -0.04270 -0.03126 -0.00195 29 14 C 1S 0.02550 -0.07513 -0.04537 -0.07013 -0.05848 30 1PX 0.21833 0.47718 0.21409 0.48721 0.34846 31 1PY -0.02263 0.10009 0.04218 0.07038 0.05637 32 1PZ -0.10906 -0.18563 -0.09079 -0.19695 -0.14638 33 15 H 1S 0.05218 -0.01008 -0.04854 0.04302 -0.00083 34 16 H 1S 0.07570 -0.02357 -0.04279 0.03129 0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18497 0.19365 0.20970 0.21009 0.21630 1 1 C 1S -0.03965 -0.14407 0.02900 -0.01894 0.14511 2 1PX 0.13016 0.22017 -0.00099 0.00924 -0.10927 3 1PY 0.22605 0.08938 0.00222 0.03997 -0.40394 4 1PZ 0.02713 0.31188 0.00536 -0.01830 0.08000 5 2 C 1S -0.14313 0.07214 0.00640 0.02406 -0.24174 6 1PX 0.05713 0.29669 0.00667 0.00115 -0.07213 7 1PY 0.56915 0.06228 -0.03690 0.01760 -0.15077 8 1PZ 0.04747 0.29526 -0.00626 0.00466 -0.06961 9 3 C 1S 0.14311 0.07214 -0.00601 0.02414 -0.24219 10 1PX -0.05733 0.29669 -0.00655 0.00119 -0.07229 11 1PY 0.56915 -0.06224 -0.03718 -0.01689 0.15062 12 1PZ -0.04735 0.29521 0.00643 0.00452 -0.06965 13 4 C 1S 0.03965 -0.14406 -0.02944 -0.01840 0.14534 14 1PX -0.13019 0.22019 0.00118 0.00917 -0.10947 15 1PY 0.22607 -0.08943 0.00157 -0.04004 0.40405 16 1PZ -0.02706 0.31181 -0.00564 -0.01834 0.07999 17 5 H 1S 0.07514 -0.20580 -0.01922 0.03877 -0.28596 18 6 H 1S -0.24693 0.04553 -0.02674 -0.02802 0.29836 19 7 H 1S -0.11091 0.31081 0.01443 -0.02090 0.16607 20 8 H 1S 0.11094 0.31078 -0.01464 -0.02065 0.16626 21 9 H 1S 0.24698 0.04549 0.02637 -0.02851 0.29833 22 10 H 1S -0.07518 -0.20574 0.01989 0.03852 -0.28605 23 11 C 1S -0.01088 0.00309 -0.20536 -0.02325 0.01610 24 1PX 0.00023 -0.01146 0.06658 -0.17279 -0.00057 25 1PY 0.02363 0.00177 0.62728 -0.02672 0.01616 26 1PZ -0.00049 -0.00452 -0.02953 -0.39903 -0.04775 27 12 H 1S -0.00910 0.00542 -0.16206 0.41381 0.02810 28 13 H 1S -0.00328 -0.00742 -0.16968 -0.36429 -0.06330 29 14 C 1S 0.01089 0.00308 0.20490 -0.02664 0.01625 30 1PX -0.00023 -0.01141 -0.06984 -0.17148 -0.00045 31 1PY 0.02362 -0.00194 0.62764 0.01587 -0.01621 32 1PZ 0.00050 -0.00452 0.02239 -0.39957 -0.04770 33 15 H 1S 0.00907 0.00533 0.16898 0.41103 0.02795 34 16 H 1S 0.00331 -0.00748 0.16361 -0.36710 -0.06338 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22901 0.23496 0.23826 1 1 C 1S -0.21324 0.16724 0.39969 -0.00845 -0.18648 2 1PX 0.23192 0.01914 0.04589 0.01077 -0.05089 3 1PY 0.03857 -0.11568 0.14255 -0.01543 -0.36981 4 1PZ 0.34156 0.15086 0.14483 -0.01121 0.00787 5 2 C 1S 0.35201 -0.34066 -0.00633 -0.07374 -0.15176 6 1PX 0.24874 0.13139 -0.05829 0.04252 -0.07862 7 1PY 0.03113 0.05521 -0.03320 -0.00459 0.28461 8 1PZ 0.17405 0.15554 -0.08050 0.07037 -0.10157 9 3 C 1S -0.35184 0.34047 -0.00628 0.07402 0.15174 10 1PX -0.24874 -0.13148 -0.05832 -0.04255 0.07849 11 1PY 0.03097 0.05533 0.03319 -0.00482 0.28462 12 1PZ -0.17405 -0.15557 -0.08054 -0.07043 0.10158 13 4 C 1S 0.21318 -0.16712 0.39967 0.00814 0.18650 14 1PX -0.23189 -0.01922 0.04589 -0.01069 0.05095 15 1PY 0.03838 -0.11539 -0.14258 -0.01534 -0.36970 16 1PZ -0.34158 -0.15089 0.14481 0.01125 -0.00790 17 5 H 1S -0.20170 -0.31401 -0.32132 -0.00295 0.02454 18 6 H 1S 0.14864 0.00099 -0.38433 0.00026 0.43420 19 7 H 1S -0.04787 0.39991 -0.05170 0.11413 -0.11004 20 8 H 1S 0.04769 -0.39978 -0.05178 -0.11447 0.11002 21 9 H 1S -0.14882 -0.00083 -0.38430 0.00002 -0.43411 22 10 H 1S 0.20184 0.31386 -0.32131 0.00310 -0.02462 23 11 C 1S -0.00715 0.08903 0.09909 -0.47075 -0.02673 24 1PX -0.01916 0.03855 0.02250 -0.13198 0.00504 25 1PY 0.00765 -0.02385 0.06803 0.03110 0.04025 26 1PZ 0.00285 0.01455 -0.01958 -0.06227 0.02931 27 12 H 1S 0.00305 -0.07169 -0.07822 0.40761 -0.02342 28 13 H 1S 0.00450 -0.03593 -0.10347 0.25301 0.01898 29 14 C 1S 0.00708 -0.08908 0.09940 0.47083 0.02676 30 1PX 0.01919 -0.03853 0.02253 0.13196 -0.00504 31 1PY 0.00771 -0.02385 -0.06786 0.03116 0.04021 32 1PZ -0.00271 -0.01453 -0.01961 0.06233 -0.02931 33 15 H 1S -0.00311 0.07172 -0.07827 -0.40773 0.02336 34 16 H 1S -0.00429 0.03599 -0.10368 -0.25305 -0.01896 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24927 1 1 C 1S 0.09239 0.00168 0.10186 0.31164 2 1PX -0.12663 -0.00441 0.04621 0.02345 3 1PY 0.14318 -0.02452 -0.01115 -0.08967 4 1PZ -0.22880 0.01072 0.05686 0.17356 5 2 C 1S -0.29821 -0.01266 0.01761 0.06272 6 1PX 0.06808 -0.01051 -0.03856 -0.19797 7 1PY -0.24346 0.02385 0.01482 0.05201 8 1PZ 0.12818 -0.01414 -0.02867 -0.26129 9 3 C 1S -0.29821 0.01280 0.01747 -0.06279 10 1PX 0.06796 0.01009 -0.03848 0.19798 11 1PY 0.24349 0.02374 -0.01505 0.05208 12 1PZ 0.12815 0.01383 -0.02860 0.26131 13 4 C 1S 0.09250 -0.00049 0.10166 -0.31169 14 1PX -0.12664 0.00490 0.04620 -0.02349 15 1PY -0.14319 -0.02446 0.01134 -0.08960 16 1PZ -0.22881 -0.01013 0.05695 -0.17365 17 5 H 1S 0.17206 -0.01663 -0.12838 -0.38433 18 6 H 1S -0.19917 0.02412 -0.06188 -0.10413 19 7 H 1S 0.39636 -0.01115 -0.05133 -0.28371 20 8 H 1S 0.39632 0.01066 -0.05123 0.28379 21 9 H 1S -0.19924 -0.02493 -0.06154 0.10418 22 10 H 1S 0.17200 0.01524 -0.12837 0.38442 23 11 C 1S -0.04521 0.10568 -0.35984 -0.06469 24 1PX -0.00379 -0.16427 -0.05136 0.01037 25 1PY -0.03318 -0.00681 -0.27291 -0.01609 26 1PZ 0.00749 -0.45092 0.04995 -0.00118 27 12 H 1S 0.04092 0.27278 0.33005 0.05588 28 13 H 1S 0.04572 -0.42439 0.37652 0.05655 29 14 C 1S -0.04484 -0.10940 -0.35855 0.06492 30 1PX -0.00373 0.16365 -0.05319 -0.01032 31 1PY 0.03316 -0.00355 0.27295 -0.01627 32 1PZ 0.00744 0.45142 0.04505 0.00117 33 15 H 1S 0.04063 -0.26934 0.33271 -0.05612 34 16 H 1S 0.04544 0.42824 0.37198 -0.05679 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03116 0.98518 3 1PY 0.03050 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6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00959 7 1PY 0.00000 0.99310 8 1PZ 0.00000 0.00000 1.05070 9 3 C 1S 0.00000 0.00000 0.00000 1.10053 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00957 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99311 12 1PZ 0.00000 1.05072 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08810 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07119 17 5 H 1S 0.00000 0.85080 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86249 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11899 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98518 3 1PY 1.08812 4 1PZ 1.07114 5 2 C 1S 1.10053 6 1PX 1.00959 7 1PY 0.99310 8 1PZ 1.05070 9 3 C 1S 1.10053 10 1PX 1.00957 11 1PY 0.99311 12 1PZ 1.05072 13 4 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08810 16 1PZ 1.07119 17 5 H 1S 0.85080 18 6 H 1S 0.86534 19 7 H 1S 0.86249 20 8 H 1S 0.86249 21 9 H 1S 0.86534 22 10 H 1S 0.85079 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02275 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11899 30 1PX 1.02285 31 1PY 1.02276 32 1PZ 1.11574 33 15 H 1S 0.86256 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268406 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153922 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268434 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850799 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862494 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280323 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856153 0.000000 0.000000 0.000000 14 C 0.000000 4.280334 0.000000 0.000000 15 H 0.000000 0.000000 0.862559 0.000000 16 H 0.000000 0.000000 0.000000 0.856138 Mulliken charges: 1 1 C -0.268406 2 C -0.153922 3 C -0.153922 4 C -0.268434 5 H 0.149201 6 H 0.134659 7 H 0.137508 8 H 0.137506 9 H 0.134657 10 H 0.149207 11 C -0.280323 12 H 0.137452 13 H 0.143847 14 C -0.280334 15 H 0.137441 16 H 0.143862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015454 2 C -0.016414 3 C -0.016416 4 C 0.015430 11 C 0.000976 14 C 0.000969 APT charges: 1 1 C -0.219724 2 C -0.194392 3 C -0.194335 4 C -0.219765 5 H 0.122225 6 H 0.154916 7 H 0.154271 8 H 0.154266 9 H 0.154919 10 H 0.122233 11 C -0.303689 12 H 0.150691 13 H 0.135677 14 C -0.303751 15 H 0.150661 16 H 0.135721 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057418 2 C -0.040121 3 C -0.040069 4 C 0.057388 11 C -0.017321 14 C -0.017369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= 0.0001 Z= 0.1475 Tot= 0.5521 N-N= 1.440492068508D+02 E-N=-2.461479271196D+02 KE=-2.102725441153D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057699 -1.075238 2 O -0.952689 -0.971451 3 O -0.926232 -0.941274 4 O -0.805981 -0.818332 5 O -0.751849 -0.777570 6 O -0.656483 -0.680189 7 O -0.619280 -0.613104 8 O -0.588260 -0.586489 9 O -0.530480 -0.499582 10 O -0.512347 -0.489811 11 O -0.501749 -0.505168 12 O -0.462317 -0.453843 13 O -0.461040 -0.480575 14 O -0.440225 -0.447710 15 O -0.429245 -0.457699 16 O -0.327540 -0.360857 17 O -0.325341 -0.354736 18 V 0.017319 -0.260067 19 V 0.030673 -0.254555 20 V 0.098269 -0.218321 21 V 0.184970 -0.168015 22 V 0.193650 -0.188132 23 V 0.209698 -0.151711 24 V 0.210093 -0.237061 25 V 0.216296 -0.211604 26 V 0.218237 -0.178879 27 V 0.224924 -0.243745 28 V 0.229011 -0.244555 29 V 0.234957 -0.245853 30 V 0.238257 -0.188976 31 V 0.239732 -0.207071 32 V 0.244451 -0.201746 33 V 0.244616 -0.228605 34 V 0.249274 -0.209640 Total kinetic energy from orbitals=-2.102725441153D+01 Exact polarizability: 62.763 -0.001 67.156 6.707 0.001 33.560 Approx polarizability: 52.480 -0.003 60.150 7.635 0.000 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.9663 -5.6506 -4.8885 -2.1778 -0.0065 0.1357 Low frequencies --- 1.3467 144.9208 200.5062 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5113849 4.9050111 3.6314171 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.9663 144.9208 200.5062 Red. masses -- 6.8304 2.0449 4.7302 Frc consts -- 3.6241 0.0253 0.1120 IR Inten -- 15.7104 0.5767 2.2004 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 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 3 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 4 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 5 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 6 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 7 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 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 -0.11 0.01 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 16 1 0.19 0.05 -0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.2610 355.0609 406.8013 Red. masses -- 2.6561 2.7487 2.0297 Frc consts -- 0.1160 0.2042 0.1979 IR Inten -- 0.4121 0.6344 1.2526 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 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 3 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 4 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 5 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 6 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 7 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 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 -0.12 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 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 13 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.03 -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 -- 467.4018 592.3881 662.0341 Red. masses -- 3.6333 2.3567 1.0870 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5603 3.2332 6.0051 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 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 3 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 4 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 5 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 6 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 7 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -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 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 16 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9962 796.8015 863.1718 Red. masses -- 1.1619 1.2233 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7646 0.0022 9.0504 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 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 3 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 4 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 5 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 6 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 7 1 -0.28 0.02 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 8 1 -0.28 -0.02 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 -0.01 10 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 11 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 13 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 15 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 16 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 13 14 15 A A A Frequencies -- 897.9882 924.2194 927.0057 Red. masses -- 1.2696 1.1335 1.0663 Frc consts -- 0.6032 0.5704 0.5399 IR Inten -- 8.9666 26.7197 0.8798 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 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 3 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 4 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 5 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 6 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 7 1 0.20 -0.06 -0.20 -0.33 0.02 0.27 0.00 -0.02 -0.03 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 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.21 -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 -- 954.7102 973.5275 1035.6013 Red. masses -- 1.3243 1.4211 1.1318 Frc consts -- 0.7112 0.7935 0.7151 IR Inten -- 5.4538 2.0777 0.7618 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 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 3 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 4 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 5 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 6 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 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 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.10 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 -- 1047.8575 1092.2795 1092.6654 Red. masses -- 1.4825 1.2134 1.3314 Frc consts -- 0.9591 0.8530 0.9365 IR Inten -- 10.1453 111.2852 2.1321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.04 -0.06 0.02 0.05 0.06 -0.03 -0.03 2 6 -0.01 0.06 -0.07 0.00 0.01 -0.02 -0.01 0.02 0.00 3 6 0.01 0.06 0.07 0.00 -0.02 -0.02 0.01 0.02 0.00 4 6 0.01 -0.10 -0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.04 5 1 0.15 0.31 0.10 0.34 -0.06 -0.12 -0.31 0.13 0.14 6 1 -0.39 -0.05 -0.28 0.26 -0.04 -0.15 -0.31 0.03 0.09 7 1 -0.04 0.20 0.06 0.00 0.05 0.00 0.00 0.08 0.04 8 1 0.04 0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 9 1 0.39 -0.05 0.28 0.24 0.04 -0.15 0.33 0.03 -0.10 10 1 -0.15 0.31 -0.10 0.32 0.05 -0.11 0.34 0.14 -0.15 11 6 -0.03 0.00 0.01 -0.05 0.01 0.02 0.09 -0.01 -0.02 12 1 0.13 -0.02 -0.08 0.31 -0.08 -0.16 -0.25 0.09 0.13 13 1 0.20 -0.04 -0.05 0.38 -0.08 -0.11 -0.33 0.01 0.07 14 6 0.03 0.00 -0.01 -0.04 -0.01 0.02 -0.09 -0.01 0.02 15 1 -0.13 -0.02 0.08 0.30 0.07 -0.15 0.27 0.09 -0.14 16 1 -0.20 -0.04 0.05 0.35 0.08 -0.11 0.36 0.01 -0.07 22 23 24 A A A Frequencies -- 1132.4133 1176.5552 1247.8815 Red. masses -- 1.4926 1.2987 1.1549 Frc consts -- 1.1277 1.0592 1.0596 IR Inten -- 0.3251 3.2368 0.8779 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 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 4 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 5 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 6 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 7 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 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 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.14 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 -- 1298.1172 1306.1315 1324.1563 Red. masses -- 1.1632 1.0427 1.1123 Frc consts -- 1.1549 1.0480 1.1491 IR Inten -- 4.1998 0.3241 23.8813 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 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 6 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 7 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 1 -0.18 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 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.03 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 -- 1328.2380 1388.8366 1444.1838 Red. masses -- 1.1036 2.1723 3.9027 Frc consts -- 1.1471 2.4687 4.7958 IR Inten -- 9.6806 15.5084 1.3791 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 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 -0.05 -0.22 -0.04 3 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 -0.05 0.22 -0.04 4 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 5 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 6 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 7 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 8 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 9 1 -0.26 0.00 -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 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 0.00 -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 -- 1606.1550 1609.7665 2704.6861 Red. masses -- 8.9546 7.0485 1.0872 Frc consts -- 13.6104 10.7614 4.6858 IR Inten -- 1.6006 0.1677 0.7370 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 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 3 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 4 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 5 1 -0.11 0.13 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 6 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 0.01 0.08 0.00 7 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 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 1 0.11 0.00 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 0.11 0.01 0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 16 1 -0.08 0.00 -0.19 0.00 -0.02 0.01 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7596 2711.7844 2735.8115 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7093 4.7170 4.8808 IR Inten -- 26.4234 10.0089 86.9613 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 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 5 1 0.18 -0.16 0.52 0.17 -0.16 0.49 -0.01 0.01 -0.03 6 1 -0.05 -0.35 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 7 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 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 1 -0.03 -0.04 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 16 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0783 2758.4495 2762.5986 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7206 4.7288 IR Inten -- 65.9307 90.8283 28.2364 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 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 3 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 5 1 0.04 -0.03 0.11 -0.02 0.03 -0.07 0.10 -0.13 0.32 6 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 7 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.01 -0.01 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 1 -0.01 -0.01 -0.02 0.19 0.19 0.28 -0.11 -0.12 -0.16 13 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 16 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7587 2771.6843 2774.1577 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0199 24.8026 140.7903 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 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 5 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 6 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 7 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 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 0.19 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 13 1 0.03 -0.10 0.17 -0.04 0.12 -0.20 0.07 -0.22 0.37 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.07 -0.11 0.13 -0.13 0.18 0.21 -0.22 0.31 16 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.22925 466.76798 734.88832 X 0.99964 -0.00006 0.02686 Y 0.00006 1.00000 0.00000 Z -0.02686 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18556 0.11786 Rotational constants (GHZ): 4.39935 3.86646 2.45580 1 imaginary frequencies ignored. Zero-point vibrational energy 339299.2 (Joules/Mol) 81.09446 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.51 288.48 391.72 510.85 585.30 (Kelvin) 672.49 852.31 952.52 1025.84 1146.42 1241.91 1292.00 1329.74 1333.75 1373.61 1400.69 1490.00 1507.63 1571.54 1572.10 1629.29 1692.80 1795.42 1867.70 1879.23 1905.16 1911.04 1998.22 2077.86 2310.90 2316.09 3891.44 3897.30 3901.65 3936.22 3959.62 3968.79 3974.76 3976.43 3987.83 3991.39 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135651 Thermal correction to Enthalpy= 0.136595 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248511 Sum of electronic and thermal Enthalpies= 0.249455 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 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 83.345 18.815 11.937 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 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128970D-45 -45.889510 -105.664502 Total V=0 0.357333D+14 13.553073 31.207103 Vib (Bot) 0.328603D-58 -58.483328 -134.662840 Vib (Bot) 1 0.140119D+01 0.146497 0.337321 Vib (Bot) 2 0.994267D+00 -0.002497 -0.005749 Vib (Bot) 3 0.709018D+00 -0.149343 -0.343874 Vib (Bot) 4 0.517913D+00 -0.285743 -0.657948 Vib (Bot) 5 0.435949D+00 -0.360564 -0.830230 Vib (Bot) 6 0.361665D+00 -0.441693 -1.017036 Vib (Bot) 7 0.254035D+00 -0.595106 -1.370282 Vib (V=0) 0.910447D+01 0.959255 2.208765 Vib (V=0) 1 0.198773D+01 0.298357 0.686992 Vib (V=0) 2 0.161291D+01 0.207610 0.478040 Vib (V=0) 3 0.136759D+01 0.135955 0.313048 Vib (V=0) 4 0.121988D+01 0.086319 0.198756 Vib (V=0) 5 0.116336D+01 0.065716 0.151316 Vib (V=0) 6 0.111709D+01 0.048089 0.110728 Vib (V=0) 7 0.106083D+01 0.025647 0.059055 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134283D+06 5.128021 11.807705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071445 -0.000009600 -0.000006569 2 6 0.000030154 -0.000112606 -0.000030560 3 6 0.000040333 0.000114771 -0.000016401 4 6 -0.000051300 0.000019009 -0.000003135 5 1 -0.000003265 -0.000005052 0.000005817 6 1 0.000011498 -0.000007679 0.000014413 7 1 0.000004344 -0.000000983 -0.000000896 8 1 0.000002958 0.000000818 -0.000002336 9 1 0.000002652 0.000001930 0.000012612 10 1 0.000011474 -0.000000919 0.000009748 11 6 0.000013402 -0.000049093 0.000018219 12 1 -0.000003863 -0.000001445 0.000003886 13 1 0.000004544 -0.000000525 -0.000004377 14 6 0.000019530 0.000051551 0.000009737 15 1 -0.000008152 0.000004102 -0.000002884 16 1 -0.000002864 -0.000004279 -0.000007274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114771 RMS 0.000030630 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129933 RMS 0.000017590 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 --- -0.10201 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02700 0.02799 Eigenvalues --- 0.03030 0.03066 0.03219 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06243 0.07165 0.08995 0.10735 Eigenvalues --- 0.11017 0.12592 0.13264 0.25791 0.25891 Eigenvalues --- 0.25937 0.26064 0.26622 0.27253 0.27336 Eigenvalues --- 0.27570 0.27905 0.28108 0.40511 0.56165 Eigenvalues --- 0.56707 0.64405 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R5 D40 1 -0.59267 -0.59264 0.16025 -0.15728 0.15626 D42 D21 D1 R7 R1 1 -0.15612 0.13975 -0.13970 0.13643 0.13641 Angle between quadratic step and forces= 79.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031440 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 0.00005 0.00000 0.00002 0.00002 2.60738 R2 2.05138 0.00000 0.00000 0.00002 0.00002 2.05141 R3 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R4 3.99622 -0.00002 0.00000 0.00004 0.00004 3.99626 R5 2.66628 0.00013 0.00000 0.00033 0.00033 2.66661 R6 2.05921 0.00000 0.00000 -0.00003 -0.00003 2.05918 R7 2.60738 0.00004 0.00000 0.00000 0.00000 2.60738 R8 2.05921 0.00000 0.00000 -0.00003 -0.00003 2.05918 R9 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R10 2.05137 0.00001 0.00000 0.00003 0.00003 2.05141 R11 3.99606 0.00000 0.00000 0.00020 0.00020 3.99626 R12 2.04618 0.00001 0.00000 0.00000 0.00000 2.04619 R13 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R14 2.61111 0.00006 0.00000 0.00003 0.00003 2.61114 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A2 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A3 1.74386 0.00000 0.00000 0.00015 0.00015 1.74401 A4 1.97875 0.00000 0.00000 -0.00013 -0.00013 1.97862 A5 1.52561 -0.00001 0.00000 -0.00024 -0.00024 1.52537 A6 1.78104 0.00002 0.00000 0.00031 0.00031 1.78134 A7 2.10689 -0.00001 0.00000 -0.00004 -0.00004 2.10684 A8 2.09676 0.00001 0.00000 0.00010 0.00010 2.09686 A9 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06545 A10 2.10693 -0.00001 0.00000 -0.00009 -0.00009 2.10684 A11 2.06549 0.00000 0.00000 -0.00003 -0.00003 2.06545 A12 2.09673 0.00001 0.00000 0.00012 0.00012 2.09686 A13 2.11101 0.00000 0.00000 0.00012 0.00012 2.11113 A14 2.12531 0.00000 0.00000 -0.00010 -0.00010 2.12521 A15 1.74407 0.00000 0.00000 -0.00006 -0.00006 1.74401 A16 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97862 A17 1.78125 0.00001 0.00000 0.00010 0.00010 1.78134 A18 1.52528 0.00000 0.00000 0.00009 0.00009 1.52537 A19 1.56388 -0.00001 0.00000 0.00013 0.00013 1.56401 A20 1.57238 -0.00001 0.00000 -0.00029 -0.00029 1.57209 A21 1.91784 0.00002 0.00000 0.00006 0.00006 1.91790 A22 1.99318 0.00000 0.00000 0.00006 0.00006 1.99325 A23 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A24 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A25 1.91797 0.00001 0.00000 -0.00008 -0.00008 1.91790 A26 1.56407 0.00000 0.00000 -0.00006 -0.00006 1.56401 A27 1.57195 0.00000 0.00000 0.00013 0.00013 1.57209 A28 2.11005 0.00000 0.00000 0.00008 0.00008 2.11013 A29 2.10583 0.00000 0.00000 -0.00009 -0.00009 2.10574 A30 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 D1 -0.58436 -0.00001 0.00000 0.00011 0.00011 -0.58425 D2 2.73950 0.00000 0.00000 0.00003 0.00003 2.73953 D3 2.97118 0.00001 0.00000 0.00041 0.00041 2.97159 D4 0.01185 0.00001 0.00000 0.00034 0.00034 0.01219 D5 1.04077 -0.00001 0.00000 -0.00008 -0.00008 1.04069 D6 -1.91856 -0.00001 0.00000 -0.00015 -0.00015 -1.91871 D7 -3.05488 0.00000 0.00000 0.00044 0.00044 -3.05445 D8 1.23512 0.00000 0.00000 0.00037 0.00037 1.23549 D9 -0.90934 0.00000 0.00000 0.00052 0.00052 -0.90882 D10 -0.92897 0.00000 0.00000 0.00043 0.00043 -0.92854 D11 -2.92215 0.00000 0.00000 0.00037 0.00037 -2.92179 D12 1.21657 0.00000 0.00000 0.00051 0.00051 1.21708 D13 1.04945 0.00000 0.00000 0.00026 0.00026 1.04971 D14 -0.94374 0.00000 0.00000 0.00020 0.00020 -0.94354 D15 -3.08819 0.00000 0.00000 0.00034 0.00034 -3.08785 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 -2.96260 0.00001 0.00000 -0.00002 -0.00002 -2.96261 D18 2.96254 0.00000 0.00000 0.00007 0.00007 2.96261 D19 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D20 -2.97136 0.00000 0.00000 -0.00023 -0.00023 -2.97159 D21 0.58430 0.00001 0.00000 -0.00005 -0.00005 0.58425 D22 -1.04059 0.00001 0.00000 -0.00010 -0.00010 -1.04069 D23 -0.01195 0.00000 0.00000 -0.00024 -0.00024 -0.01219 D24 -2.73946 0.00001 0.00000 -0.00007 -0.00007 -2.73953 D25 1.91883 0.00001 0.00000 -0.00012 -0.00012 1.91871 D26 0.90819 0.00000 0.00000 0.00063 0.00063 0.90882 D27 3.05377 0.00000 0.00000 0.00068 0.00068 3.05444 D28 -1.23618 0.00000 0.00000 0.00069 0.00069 -1.23549 D29 3.08708 0.00001 0.00000 0.00077 0.00077 3.08785 D30 -1.05053 0.00000 0.00000 0.00082 0.00082 -1.04971 D31 0.94271 0.00001 0.00000 0.00083 0.00083 0.94354 D32 -1.21781 0.00001 0.00000 0.00072 0.00072 -1.21709 D33 0.92777 0.00000 0.00000 0.00077 0.00077 0.92854 D34 2.92100 0.00000 0.00000 0.00078 0.00078 2.92179 D35 0.00066 0.00000 0.00000 -0.00066 -0.00066 0.00000 D36 -1.77986 0.00000 0.00000 -0.00057 -0.00057 -1.78043 D37 1.78905 0.00000 0.00000 -0.00059 -0.00059 1.78847 D38 1.78088 0.00000 0.00000 -0.00045 -0.00045 1.78043 D39 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D40 -2.71391 0.00001 0.00000 -0.00038 -0.00038 -2.71429 D41 -1.78816 0.00000 0.00000 -0.00031 -0.00031 -1.78847 D42 2.71451 -0.00001 0.00000 -0.00022 -0.00022 2.71429 D43 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001088 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-4.393912D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4109 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R11 R(4,14) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3817 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.7637 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.9582 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9157 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.374 -DE/DX = 0.0 ! ! A5 A(5,1,11) 87.411 -DE/DX = 0.0 ! ! A6 A(6,1,11) 102.0459 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7157 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.1353 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3441 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7183 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3438 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.134 -DE/DX = 0.0 ! ! A13 A(3,4,9) 120.9517 -DE/DX = 0.0 ! ! A14 A(3,4,10) 121.7712 -DE/DX = 0.0 ! ! A15 A(3,4,14) 99.9278 -DE/DX = 0.0 ! ! A16 A(9,4,10) 113.3706 -DE/DX = 0.0 ! ! A17 A(9,4,14) 102.058 -DE/DX = 0.0 ! ! A18 A(10,4,14) 87.3921 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.6036 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0907 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8843 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.201 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9008 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6516 -DE/DX = 0.0 ! ! A25 A(4,14,11) 109.8919 -DE/DX = 0.0 ! ! A26 A(4,14,15) 89.6144 -DE/DX = 0.0 ! ! A27 A(4,14,16) 90.0662 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.8969 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6552 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2038 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -33.4812 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 156.9619 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 170.2361 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.6792 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 59.6315 -DE/DX = 0.0 ! ! D6 D(11,1,2,7) -109.9254 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -175.0319 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 70.7671 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -52.1014 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) -53.2261 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -167.4271 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) 69.7044 -DE/DX = 0.0 ! ! D13 D(6,1,11,12) 60.1289 -DE/DX = 0.0 ! ! D14 D(6,1,11,13) -54.0721 -DE/DX = 0.0 ! ! D15 D(6,1,11,14) -176.9405 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.7442 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 169.7411 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) -0.0041 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -170.2466 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 33.4781 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -59.6211 -DE/DX = 0.0 ! ! D23 D(8,3,4,9) -0.6844 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) -156.9597 -DE/DX = 0.0 ! ! D25 D(8,3,4,14) 109.9411 -DE/DX = 0.0 ! ! D26 D(3,4,14,11) 52.0354 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 174.968 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -70.8281 -DE/DX = 0.0 ! ! D29 D(9,4,14,11) 176.8766 -DE/DX = 0.0 ! ! D30 D(9,4,14,15) -60.1909 -DE/DX = 0.0 ! ! D31 D(9,4,14,16) 54.013 -DE/DX = 0.0 ! ! D32 D(10,4,14,11) -69.7752 -DE/DX = 0.0 ! ! D33 D(10,4,14,15) 53.1573 -DE/DX = 0.0 ! ! D34 D(10,4,14,16) 167.3612 -DE/DX = 0.0 ! ! D35 D(1,11,14,4) 0.0376 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -101.9784 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 102.5053 -DE/DX = 0.0 ! ! D38 D(12,11,14,4) 102.0367 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.0207 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -155.4956 -DE/DX = 0.0 ! ! D41 D(13,11,14,4) -102.454 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 155.53 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 0.0137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C6H10|SW4913|02-Feb-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.3113318087,-1.4249415687,0.5163622666|C,1.227 9206731,-0.7629003683,-0.2743904402|C,1.2919974278,0.6465730038,-0.277 5412528|C,0.4394517781,1.3926296011,0.5100645359|H,0.0069801029,-1.038 6280079,1.4841130296|H,0.149604579,-2.4892895276,0.4088990716|H,1.7946 389554,-1.3082317387,-1.0286176387|H,1.9057613095,1.1348541636,-1.0340 387614|H,0.3751828337,2.4668002524,0.3978160795|H,0.1013928389,1.03998 39468,1.4794746542|C,-1.4852604682,-0.6248610227,-0.2608850836|H,-2.04 23026621,-1.154885347,0.5014940819|H,-1.3410842742,-1.1858967595,-1.17 63293729|C,-1.422666675,0.7554580539,-0.263348074|H,-1.9290808468,1.33 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WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 17:22:20 2017.