Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1716. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_at tempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.95833 0.72222 0. C 0.43683 0.72222 0. C 1.13436 1.92997 0. C 0.43671 3.13848 -0.0012 C -0.95811 3.1384 -0.00168 C -1.65572 1.9302 -0.00068 H -1.50809 -0.23009 0.00045 H 0.98633 -0.23029 0.00132 H 1.76599 1.93034 0.86368 H 0.7526 3.68682 0.86161 H -1.27461 3.68694 0.86078 H -2.28829 1.92962 -0.86367 H -1.27402 3.68518 -0.86548 H 0.75319 3.68545 -0.86466 H 1.76748 1.92948 -0.8626 H -2.2879 1.93081 0.86259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9808 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0106 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 107.1891 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 107.1891 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 107.1891 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 107.1891 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 107.544 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.1891 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 107.1891 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 107.5441 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 107.1866 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 107.1866 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.1866 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.1866 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 107.5423 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 107.1877 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 107.1877 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 107.1877 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 107.1877 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 107.5431 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9532 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.052 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 122.4098 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -122.3801 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -57.5849 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 57.6252 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 122.3369 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -122.4506 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -179.9777 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -57.584 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 57.6285 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 122.4278 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -122.3596 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -122.3596 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 0.0341 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 115.2467 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 122.4278 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) -115.1785 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 0.0342 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 122.409 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) -122.3828 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -122.3806 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.0153 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,13) 115.2235 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) 122.4068 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,11) -115.1973 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,13) 0.0109 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -122.4326 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 122.3573 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -122.4335 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 115.1715 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) -0.0386 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 122.3583 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,12) -0.0366 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,16) -115.2467 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958333 0.722222 0.000000 2 6 0 0.436827 0.722222 0.000000 3 6 0 1.134365 1.929973 0.000000 4 6 0 0.436711 3.138482 -0.001199 5 6 0 -0.958114 3.138404 -0.001678 6 6 0 -1.655715 1.930198 -0.000682 7 1 0 -1.508092 -0.230095 0.000450 8 1 0 0.986335 -0.230291 0.001315 9 1 0 1.765993 1.930339 0.863682 10 1 0 0.752597 3.686816 0.861613 11 1 0 -1.274610 3.686941 0.860782 12 1 0 -2.288286 1.929616 -0.863673 13 1 0 -1.274017 3.685176 -0.865475 14 1 0 0.753190 3.685446 -0.864664 15 1 0 1.767476 1.929482 -0.862595 16 1 0 -2.287898 1.930815 0.862594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.102812 1.993031 1.070000 1.993645 3.103068 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 1.993115 3.103220 3.529939 3.103358 1.993380 13 H 3.102869 3.529183 3.103238 1.993097 1.070000 14 H 3.529540 3.102970 1.993645 1.070000 1.993129 15 H 3.103479 1.993031 1.070000 1.993645 3.103468 16 H 1.993115 3.103045 3.529299 3.102917 1.993380 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.529194 4.016500 2.453541 0.000000 10 H 3.103100 4.603750 4.017272 2.027853 0.000000 11 H 1.993366 4.017195 4.603831 3.511542 2.027207 12 H 1.070000 2.453520 4.017032 4.406919 3.912971 13 H 1.993366 4.016710 4.603411 3.912940 2.662706 14 H 3.103254 4.603616 4.017122 2.663334 1.726278 15 H 3.530033 4.017208 2.453801 1.726278 2.662911 16 H 1.070000 2.453756 4.016563 4.053891 3.511147 11 12 13 14 15 11 H 0.000000 12 H 2.662607 0.000000 13 H 1.726259 2.027495 0.000000 14 H 2.662544 3.511911 2.027207 0.000000 15 H 3.913180 4.055762 3.511858 2.027853 0.000000 16 H 2.027495 1.726267 2.663074 3.912846 4.407078 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 0.696789 1.267218 -0.000042 2 6 0 -0.698371 1.266305 -0.000382 3 6 0 -1.395118 0.058097 0.000216 4 6 0 -0.696672 -1.149955 -0.000044 5 6 0 0.698152 -1.148964 -0.000182 6 6 0 1.394962 0.059699 0.000215 7 1 0 1.245924 2.219895 -0.000063 8 1 0 -1.248503 2.218458 0.000192 9 1 0 -2.026957 0.057868 0.863743 10 1 0 -1.012411 -1.697947 0.863040 11 1 0 1.014796 -1.696745 0.862704 12 1 0 2.027743 0.060147 -0.862621 13 1 0 1.014624 -1.696078 -0.863555 14 1 0 -1.012582 -1.697675 -0.863238 15 1 0 -2.028018 0.057625 -0.862534 16 1 0 2.026933 0.060046 0.863645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1669257 5.0581693 2.7213272 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.316739887620 2.394695809849 -0.000078552319 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 -1.319729779795 2.392968987807 -0.000722454110 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 -2.636390738378 0.109787953329 0.000407745461 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 -1.316520066041 -2.173100072558 -0.000083008138 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.319316668202 -2.171226842354 -0.000344533348 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 C6 Shell 6 SP 6 bf 21 - 24 2.636095656009 0.112815292365 0.000406915882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.354454949752 4.194994371897 -0.000119459784 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 26 - 26 -2.359328429489 4.192278387407 0.000363675838 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 27 - 27 -3.830393015700 0.109353960964 1.632238153460 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 28 - 28 -1.913179239741 -3.208654857921 1.630909400588 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 H11 Shell 11 S 6 bf 29 - 29 1.917686785943 -3.206382951328 1.630274116162 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 H12 Shell 12 S 6 bf 30 - 30 3.831879659077 0.113661503869 -1.630118178779 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 31 - 31 1.917362216078 -3.205122576884 -1.631881621348 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -1.913503273936 -3.208140929734 -1.631283070699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.832398572461 0.108895714840 -1.629953128152 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.830349154774 0.113470606264 1.632053432149 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 150.9651207655 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) = 0.979753002755E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.85D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.36D-06 Max=4.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=1.45D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=2.12D-08 Max=9.57D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17720 -1.03291 -0.98254 -0.80970 -0.79388 Alpha occ. eigenvalues -- -0.64991 -0.63621 -0.58242 -0.55188 -0.54398 Alpha occ. eigenvalues -- -0.49095 -0.48256 -0.48208 -0.41645 -0.41043 Alpha occ. eigenvalues -- -0.39021 -0.32368 Alpha virt. eigenvalues -- 0.05026 0.16099 0.16209 0.18873 0.19245 Alpha virt. eigenvalues -- 0.19672 0.19995 0.21259 0.22491 0.22784 Alpha virt. eigenvalues -- 0.22951 0.23876 0.24167 0.24669 0.25843 Alpha virt. eigenvalues -- 0.26023 0.26522 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17720 -1.03291 -0.98254 -0.80970 -0.79388 1 1 C 1S 0.23441 -0.18656 0.45328 -0.28375 -0.30679 2 1PX -0.02773 -0.13964 -0.08575 0.23929 -0.21371 3 1PY -0.11281 0.09475 -0.01556 -0.17704 0.00808 4 1PZ 0.00001 -0.00002 0.00000 0.00009 -0.00003 5 2 C 1S 0.23437 0.18709 0.45314 -0.28290 0.30750 6 1PX 0.02790 -0.13946 0.08587 -0.23967 -0.21304 7 1PY -0.11274 -0.09502 -0.01537 -0.17740 -0.00781 8 1PZ 0.00007 0.00006 0.00011 0.00000 0.00008 9 3 C 1S 0.35302 0.45997 0.15919 0.31666 0.07911 10 1PX 0.09785 -0.01356 0.02303 -0.16540 -0.01660 11 1PY -0.05039 -0.02657 0.21314 -0.04453 0.33431 12 1PZ -0.00002 -0.00002 -0.00001 0.00006 -0.00002 13 4 C 1S 0.43011 0.24910 -0.31458 -0.14504 -0.30753 14 1PX 0.06511 -0.17637 -0.09667 -0.20617 0.19184 15 1PY 0.07867 0.08860 0.12500 0.16530 0.04681 16 1PZ 0.00001 0.00003 0.00002 0.00009 -0.00003 17 5 C 1S 0.43030 -0.24911 -0.31435 -0.14420 0.30784 18 1PX -0.06508 -0.17630 0.09666 0.20647 0.19137 19 1PY 0.07864 -0.08876 0.12523 0.16547 -0.04704 20 1PZ 0.00003 -0.00002 0.00001 0.00008 -0.00003 21 6 C 1S 0.35327 -0.45969 0.15952 0.31636 -0.08001 22 1PX -0.09780 -0.01369 -0.02324 0.16540 -0.01665 23 1PY -0.05061 0.02675 0.21310 -0.04520 -0.33425 24 1PZ -0.00003 0.00002 0.00000 0.00007 -0.00004 25 7 H 1S 0.05990 -0.07807 0.17951 -0.14991 -0.19517 26 8 H 1S 0.05988 0.07823 0.17945 -0.14942 0.19554 27 9 H 1S 0.13613 0.21235 0.06459 0.19539 0.04116 28 10 H 1S 0.17108 0.11621 -0.16005 -0.07728 -0.18232 29 11 H 1S 0.17117 -0.11624 -0.15995 -0.07679 0.18249 30 12 H 1S 0.13622 -0.21226 0.06474 0.19526 -0.04170 31 13 H 1S 0.17117 -0.11623 -0.15993 -0.07683 0.18248 32 14 H 1S 0.17108 0.11621 -0.16004 -0.07732 -0.18230 33 15 H 1S 0.13611 0.21237 0.06456 0.19543 0.04114 34 16 H 1S 0.13623 -0.21224 0.06474 0.19525 -0.04172 6 7 8 9 10 O O O O O Eigenvalues -- -0.64991 -0.63621 -0.58242 -0.55188 -0.54398 1 1 C 1S -0.00001 0.05020 0.26462 -0.00026 -0.00479 2 1PX -0.00005 0.16353 0.15042 -0.00062 0.34446 3 1PY 0.00017 0.32551 0.18218 0.00005 -0.20576 4 1PZ 0.14712 -0.00004 -0.00008 -0.10683 0.00007 5 2 C 1S 0.00001 0.05015 -0.26462 0.00018 -0.00470 6 1PX -0.00001 -0.16391 0.15052 0.00041 -0.34424 7 1PY 0.00026 0.32528 -0.18199 0.00061 -0.20621 8 1PZ 0.14710 -0.00003 0.00010 0.10702 0.00033 9 3 C 1S -0.00005 -0.00089 0.19657 -0.00018 0.00443 10 1PX -0.00001 -0.33360 -0.20457 0.00032 -0.00523 11 1PY 0.00001 0.01770 -0.05170 -0.00057 0.41118 12 1PZ 0.33324 -0.00006 0.00060 0.47436 0.00079 13 4 C 1S 0.00002 -0.00482 -0.20657 0.00020 -0.00115 14 1PX 0.00005 -0.15966 0.08849 -0.00058 0.35849 15 1PY -0.00019 -0.29531 0.17613 0.00010 -0.20309 16 1PZ 0.44247 -0.00017 0.00033 0.26749 0.00029 17 5 C 1S -0.00002 -0.00483 0.20660 -0.00019 -0.00116 18 1PX 0.00001 0.16009 0.08846 0.00045 -0.35820 19 1PY -0.00018 -0.29516 -0.17596 0.00058 -0.20361 20 1PZ 0.44261 -0.00020 -0.00026 -0.26740 -0.00051 21 6 C 1S 0.00001 -0.00095 -0.19659 0.00017 0.00451 22 1PX 0.00005 0.33361 -0.20468 0.00029 0.00497 23 1PY -0.00008 0.01808 0.05145 -0.00061 0.41115 24 1PZ 0.33343 -0.00010 -0.00047 -0.47415 -0.00058 25 7 H 1S 0.00007 0.25761 0.29408 -0.00032 -0.00688 26 8 H 1S 0.00019 0.25757 -0.29401 0.00035 -0.00688 27 9 H 1S 0.17463 0.13612 0.17461 0.26930 0.00541 28 10 H 1S 0.23499 0.13584 -0.17627 0.15355 -0.00168 29 11 H 1S 0.23499 0.13590 0.17628 -0.15349 -0.00213 30 12 H 1S -0.17458 0.13639 -0.17417 0.26939 0.00542 31 13 H 1S -0.23501 0.13598 0.17647 0.15316 -0.00159 32 14 H 1S -0.23488 0.13599 -0.17661 -0.15321 -0.00209 33 15 H 1S -0.17450 0.13640 0.17410 -0.26950 0.00444 34 16 H 1S 0.17475 0.13612 -0.17458 -0.26917 0.00472 11 12 13 14 15 O O O O O Eigenvalues -- -0.49095 -0.48256 -0.48208 -0.41645 -0.41043 1 1 C 1S -0.06254 -0.05822 -0.00059 0.01730 -0.02730 2 1PX 0.27749 0.00497 -0.00045 -0.00642 -0.35209 3 1PY 0.29458 0.29548 0.00294 0.31655 0.06002 4 1PZ 0.00036 -0.00333 0.30561 -0.00004 -0.00026 5 2 C 1S -0.06262 0.05806 0.00055 -0.01707 -0.02741 6 1PX -0.27793 0.00455 0.00052 -0.00863 0.35195 7 1PY 0.29512 -0.29458 -0.00329 -0.31702 0.05802 8 1PZ 0.00032 -0.00328 0.30563 0.00008 -0.00017 9 3 C 1S 0.01314 0.08457 0.00090 -0.02204 0.01646 10 1PX 0.04940 0.48442 0.00525 -0.04384 -0.33957 11 1PY -0.14630 0.02384 0.00028 0.38139 -0.03117 12 1PZ 0.00033 -0.00392 0.35835 0.00014 0.00015 13 4 C 1S 0.08288 0.05374 0.00047 0.02086 -0.00643 14 1PX 0.26473 -0.00209 -0.00043 0.02658 0.39212 15 1PY 0.33537 0.25047 0.00244 -0.36720 -0.00705 16 1PZ -0.00037 0.00353 -0.32713 -0.00018 -0.00016 17 5 C 1S 0.08297 -0.05349 -0.00067 -0.02083 -0.00661 18 1PX -0.26522 -0.00236 0.00031 0.02905 -0.39189 19 1PY 0.33586 -0.24937 -0.00302 0.36722 -0.00487 20 1PZ -0.00030 0.00351 -0.32687 0.00012 0.00011 21 6 C 1S 0.01346 -0.08455 -0.00092 0.02188 0.01663 22 1PX -0.05061 0.48418 0.00525 -0.04591 0.33940 23 1PY -0.14636 -0.02388 -0.00016 -0.38115 -0.03362 24 1PZ 0.00037 -0.00378 0.35837 -0.00005 0.00003 25 7 H 1S 0.26707 0.16588 0.00144 0.24920 -0.12969 26 8 H 1S 0.26763 -0.16507 -0.00198 -0.24827 -0.13155 27 9 H 1S -0.01677 -0.18102 0.21134 0.01255 0.17942 28 10 H 1S -0.15198 -0.07073 -0.20107 0.16333 -0.09964 29 11 H 1S -0.15231 0.07463 -0.19928 -0.16268 -0.10073 30 12 H 1S -0.01768 0.18116 -0.21117 -0.01379 0.17951 31 13 H 1S -0.15176 0.07022 0.20127 -0.16264 -0.10082 32 14 H 1S -0.15149 -0.07501 0.19981 0.16349 -0.09948 33 15 H 1S -0.01717 -0.17673 -0.21503 0.01233 0.17951 34 16 H 1S -0.01721 0.17638 0.21520 -0.01380 0.17934 16 17 18 19 20 O O V V V Eigenvalues -- -0.39021 -0.32368 0.05026 0.16099 0.16209 1 1 C 1S 0.00002 0.00007 0.00000 0.03614 -0.05724 2 1PX 0.00013 -0.00027 -0.00011 0.25267 -0.05652 3 1PY -0.00016 0.00007 0.00008 -0.09681 0.22523 4 1PZ -0.07907 0.61862 0.68707 0.00007 -0.00005 5 2 C 1S -0.00006 -0.00020 0.00027 -0.03462 -0.05826 6 1PX -0.00005 0.00011 -0.00011 0.25097 0.06285 7 1PY 0.00014 -0.00004 0.00002 0.09110 0.22785 8 1PZ 0.07885 0.61861 -0.68707 -0.00005 -0.00001 9 3 C 1S 0.00001 -0.00001 -0.00005 0.07950 -0.07392 10 1PX 0.00013 -0.00010 -0.00004 0.27394 -0.10439 11 1PY -0.00004 -0.00003 -0.00009 -0.03531 0.43238 12 1PZ 0.24399 -0.22117 0.03374 -0.00014 0.00002 13 4 C 1S 0.00001 0.00003 -0.00001 0.05651 0.08556 14 1PX -0.00009 0.00007 0.00002 0.50332 -0.09047 15 1PY 0.00011 0.00002 -0.00002 -0.09203 0.37635 16 1PZ -0.44564 0.05662 -0.00873 -0.00007 0.00007 17 5 C 1S 0.00000 0.00002 0.00003 -0.05875 0.08382 18 1PX 0.00010 -0.00004 0.00002 0.50061 0.10332 19 1PY -0.00014 0.00003 0.00005 0.08277 0.37841 20 1PZ 0.44576 0.05669 0.00873 -0.00001 0.00012 21 6 C 1S 0.00001 -0.00002 0.00000 -0.07750 -0.07586 22 1PX -0.00008 0.00013 0.00000 0.27111 0.11098 23 1PY 0.00008 -0.00005 0.00003 0.02418 0.43300 24 1PZ -0.24411 -0.22118 -0.03374 0.00010 0.00008 25 7 H 1S -0.00005 -0.00005 0.00000 -0.10386 -0.17345 26 8 H 1S 0.00013 0.00001 -0.00018 0.10842 -0.17073 27 9 H 1S 0.16275 -0.17595 0.11540 0.16233 -0.02022 28 10 H 1S -0.30210 0.04056 -0.00758 0.09377 0.15567 29 11 H 1S 0.30216 0.04060 0.00758 -0.09783 0.15316 30 12 H 1S 0.16272 0.17592 0.11529 -0.16192 -0.02452 31 13 H 1S -0.30217 -0.04067 -0.00759 -0.09778 0.15310 32 14 H 1S 0.30210 -0.04060 0.00758 0.09373 0.15568 33 15 H 1S -0.16272 0.17588 -0.11529 0.16245 -0.02016 34 16 H 1S -0.16291 -0.17591 -0.11534 -0.16181 -0.02453 21 22 23 24 25 V V V V V Eigenvalues -- 0.18873 0.19245 0.19672 0.19995 0.21259 1 1 C 1S -0.11271 -0.20184 -0.00035 -0.13931 -0.00020 2 1PX -0.28244 -0.11886 0.00011 0.36363 0.00027 3 1PY 0.24455 0.30547 0.00036 0.02439 0.00007 4 1PZ -0.00015 0.00002 -0.02740 0.00009 0.08624 5 2 C 1S 0.11104 -0.20256 -0.00011 0.13948 0.00036 6 1PX -0.28112 0.12143 0.00037 0.36358 0.00016 7 1PY -0.24221 0.30751 0.00041 -0.02444 0.00006 8 1PZ 0.00013 -0.00005 -0.02736 0.00007 -0.08627 9 3 C 1S 0.01323 0.16511 0.00025 0.05798 -0.00001 10 1PX -0.01846 0.44849 0.00082 0.19032 0.00018 11 1PY -0.46208 0.12803 0.00016 -0.06589 -0.00001 12 1PZ 0.00008 -0.00056 0.22704 -0.00034 0.37695 13 4 C 1S -0.07093 -0.10651 -0.00025 -0.19572 0.00001 14 1PX 0.17730 0.03957 -0.00014 -0.33923 -0.00007 15 1PY -0.29862 -0.17894 -0.00047 -0.30372 -0.00011 16 1PZ -0.00001 -0.00049 0.36229 -0.00032 0.24649 17 5 C 1S 0.07001 -0.10671 -0.00001 0.19581 0.00002 18 1PX 0.17655 -0.04128 -0.00021 -0.33960 -0.00013 19 1PY 0.29757 -0.18093 -0.00021 0.30384 0.00007 20 1PZ 0.00009 -0.00051 0.36251 -0.00001 -0.24619 21 6 C 1S -0.01180 0.16509 0.00017 -0.05833 0.00005 22 1PX -0.02257 -0.44813 -0.00056 0.19104 0.00011 23 1PY 0.46326 0.12388 0.00018 0.06613 0.00000 24 1PZ -0.00001 -0.00045 0.22730 0.00005 -0.37677 25 7 H 1S 0.02326 -0.05332 -0.00011 -0.10102 -0.00002 26 8 H 1S -0.02379 -0.05291 -0.00007 0.10125 -0.00022 27 9 H 1S -0.02445 0.17110 -0.21011 0.08207 -0.31672 28 10 H 1S -0.06028 -0.00844 -0.33741 -0.13032 -0.21155 29 11 H 1S 0.06033 -0.00879 -0.33745 0.13099 0.21122 30 12 H 1S 0.02568 0.17030 0.21075 -0.08215 -0.31656 31 13 H 1S 0.06030 -0.00967 0.33759 0.13072 -0.21123 32 14 H 1S -0.06014 -0.00936 0.33722 -0.13089 0.21142 33 15 H 1S -0.02447 0.17062 0.21062 0.08166 0.31669 34 16 H 1S 0.02573 0.17075 -0.21044 -0.08210 0.31656 26 27 28 29 30 V V V V V Eigenvalues -- 0.22491 0.22784 0.22951 0.23876 0.24167 1 1 C 1S -0.24377 -0.00103 -0.50168 -0.10688 -0.00004 2 1PX -0.18106 0.00079 0.17304 0.31359 0.00008 3 1PY -0.25299 0.00003 -0.11751 0.34596 -0.00002 4 1PZ 0.00001 -0.03882 0.00012 0.00006 -0.05313 5 2 C 1S -0.24362 0.00184 0.50171 0.10694 0.00009 6 1PX 0.18149 0.00014 0.17289 0.31400 0.00004 7 1PY -0.25311 0.00071 0.11777 -0.34538 0.00011 8 1PZ -0.00025 -0.03886 0.00043 -0.00002 0.05313 9 3 C 1S -0.12037 -0.00016 -0.13016 0.02616 0.00000 10 1PX 0.04701 -0.00021 -0.11746 -0.28311 -0.00013 11 1PY 0.05267 -0.00034 -0.08707 -0.04294 0.00000 12 1PZ 0.00063 0.39993 -0.00121 0.00011 -0.26896 13 4 C 1S -0.14419 0.00029 0.03030 0.00713 0.00010 14 1PX 0.05508 0.00011 0.06643 0.08872 0.00006 15 1PY 0.14208 0.00009 0.10684 0.13235 -0.00010 16 1PZ -0.00021 -0.25036 0.00052 0.00001 0.41117 17 5 C 1S -0.14434 0.00010 -0.03021 -0.00676 0.00000 18 1PX -0.05498 0.00027 0.06662 0.08909 0.00002 19 1PY 0.14170 -0.00040 -0.10684 -0.13247 0.00010 20 1PZ -0.00044 -0.25031 0.00082 -0.00004 -0.41117 21 6 C 1S -0.12031 0.00054 0.13014 -0.02581 0.00007 22 1PX -0.04749 -0.00042 -0.11758 -0.28296 -0.00007 23 1PY 0.05261 0.00012 0.08691 0.04276 -0.00005 24 1PZ 0.00057 0.39988 -0.00109 -0.00002 0.26904 25 7 H 1S 0.45201 0.00040 0.37983 -0.31353 0.00000 26 8 H 1S 0.45218 -0.00181 -0.37988 0.31331 -0.00014 27 9 H 1S 0.09764 -0.31446 0.02950 -0.15905 0.19338 28 10 H 1S 0.16841 0.19773 0.04170 0.08273 -0.30086 29 11 H 1S 0.16850 0.19747 -0.04288 -0.08310 0.30074 30 12 H 1S 0.09884 0.31408 -0.02931 0.15888 0.19336 31 13 H 1S 0.16769 -0.19817 -0.04154 -0.08309 -0.30082 32 14 H 1S 0.16804 -0.19798 0.04250 0.08274 0.30072 33 15 H 1S 0.09871 0.31425 0.02753 -0.15914 -0.19335 34 16 H 1S 0.09788 -0.31455 -0.02767 0.15873 -0.19350 31 32 33 34 V V V V Eigenvalues -- 0.24669 0.25843 0.26023 0.26522 1 1 C 1S -0.21924 -0.00327 -0.02204 0.02679 2 1PX -0.19154 0.09403 -0.02464 -0.00527 3 1PY -0.00613 -0.18327 0.08662 -0.18658 4 1PZ 0.00002 0.00006 0.00000 0.00001 5 2 C 1S -0.21936 0.00310 -0.02213 -0.02685 6 1PX 0.19121 0.09395 0.02449 -0.00547 7 1PY -0.00578 0.18352 0.08736 0.18623 8 1PZ -0.00018 -0.00002 -0.00002 -0.00001 9 3 C 1S 0.25553 0.31665 0.36997 0.32872 10 1PX -0.11160 -0.12588 -0.07853 0.01683 11 1PY 0.20663 0.07858 -0.09800 -0.06333 12 1PZ 0.00010 0.00001 0.00002 -0.00003 13 4 C 1S 0.23963 0.29043 -0.30333 -0.40586 14 1PX -0.12463 0.11292 0.19072 -0.00636 15 1PY -0.12107 -0.20921 0.00626 -0.01026 16 1PZ -0.00003 -0.00007 0.00000 0.00004 17 5 C 1S 0.23958 -0.29062 -0.30138 0.40729 18 1PX 0.12459 0.11251 -0.19095 -0.00548 19 1PY -0.12089 0.20933 0.00563 0.01029 20 1PZ -0.00005 0.00010 0.00003 -0.00004 21 6 C 1S 0.25586 -0.31611 0.36899 -0.33019 22 1PX 0.11171 -0.12569 0.07877 0.01655 23 1PY 0.20672 -0.07871 -0.09774 0.06398 24 1PZ 0.00005 -0.00007 0.00001 0.00000 25 7 H 1S 0.22212 0.08023 -0.02685 0.09503 26 8 H 1S 0.22193 -0.08017 -0.02725 -0.09480 27 9 H 1S -0.19538 -0.21892 -0.24624 -0.18138 28 10 H 1S -0.20173 -0.21481 0.21208 0.23513 29 11 H 1S -0.20163 0.21493 0.21081 -0.23605 30 12 H 1S -0.19572 0.21859 -0.24572 0.18230 31 13 H 1S -0.20163 0.21498 0.21083 -0.23612 32 14 H 1S -0.20177 -0.21485 0.21212 0.23519 33 15 H 1S -0.19530 -0.21899 -0.24629 -0.18142 34 16 H 1S -0.19570 0.21860 -0.24570 0.18231 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10152 2 1PX 0.03314 0.99922 3 1PY 0.06066 0.03390 1.02548 4 1PZ 0.00006 -0.00009 0.00001 1.03082 5 2 C 1S 0.28974 -0.49088 -0.00490 -0.00039 1.10150 6 1PX 0.49091 -0.64838 0.01155 -0.00013 -0.03322 7 1PY -0.00429 -0.01249 0.10693 -0.00003 0.06060 8 1PZ 0.00013 -0.00030 0.00008 0.96015 -0.00015 9 3 C 1S 0.00070 0.00112 0.00670 0.00001 0.25520 10 1PX -0.01141 0.02000 -0.00974 0.00002 0.29007 11 1PY 0.00054 0.01907 0.00996 0.00003 0.42544 12 1PZ -0.00001 0.00002 -0.00002 -0.09646 -0.00027 13 4 C 1S -0.03084 0.00884 0.02143 0.00002 0.00701 14 1PX -0.01801 -0.02663 0.03040 -0.00002 -0.01046 15 1PY -0.02330 0.02334 0.00518 0.00002 -0.00234 16 1PZ 0.00000 0.00000 0.00000 0.01359 0.00002 17 5 C 1S 0.00701 0.00924 -0.00258 0.00000 -0.03083 18 1PX 0.01047 0.01385 0.00581 0.00001 0.01804 19 1PY -0.00234 -0.00886 0.01211 -0.00002 -0.02326 20 1PZ 0.00001 0.00001 -0.00001 -0.01280 -0.00002 21 6 C 1S 0.25514 0.20534 -0.38538 0.00006 0.00069 22 1PX -0.29052 -0.11122 0.36995 -0.00006 0.01141 23 1PY 0.42506 0.33176 -0.46391 0.00010 0.00056 24 1PZ -0.00011 -0.00009 0.00016 0.18344 0.00003 25 7 H 1S 0.56932 0.40535 0.69131 -0.00002 -0.01897 26 8 H 1S -0.01895 0.02274 0.00232 0.00012 0.56927 27 9 H 1S 0.02644 -0.03926 0.00290 -0.11933 0.00896 28 10 H 1S 0.00632 -0.00042 -0.00316 0.01181 0.02772 29 11 H 1S 0.02773 0.02129 -0.03386 -0.01802 0.00632 30 12 H 1S 0.00897 0.01342 -0.01152 -0.04733 0.02643 31 13 H 1S 0.02769 0.02126 -0.03381 0.01804 0.00632 32 14 H 1S 0.00632 -0.00041 -0.00317 -0.01181 0.02767 33 15 H 1S 0.02650 -0.03938 0.00292 0.11920 0.00897 34 16 H 1S 0.00896 0.01341 -0.01151 0.04737 0.02649 6 7 8 9 10 6 1PX 0.99932 7 1PY -0.03393 1.02543 8 1PZ -0.00001 -0.00001 1.03081 9 3 C 1S -0.20490 -0.38564 0.00012 1.02963 10 1PX -0.11036 -0.36954 0.00012 -0.04932 1.09088 11 1PY -0.33134 -0.46463 0.00019 -0.00183 0.00572 12 1PZ 0.00020 0.00031 0.18349 0.00004 0.00005 13 4 C 1S -0.00923 -0.00258 0.00001 0.22110 0.27166 14 1PX 0.01385 -0.00583 0.00001 -0.19067 -0.10303 15 1PY 0.00886 0.01211 -0.00002 0.42405 0.40240 16 1PZ -0.00002 0.00000 -0.01279 0.00008 0.00006 17 5 C 1S -0.00887 0.02140 0.00001 0.00700 -0.00463 18 1PX -0.02655 -0.03042 0.00003 -0.00656 0.01771 19 1PY -0.02337 0.00510 0.00002 -0.00907 0.00411 20 1PZ -0.00001 0.00001 0.01360 0.00000 0.00000 21 6 C 1S -0.00113 0.00670 -0.00001 -0.02659 -0.02584 22 1PX 0.02001 0.00975 0.00003 0.02582 0.02477 23 1PY -0.01906 0.00996 -0.00001 0.00686 0.00647 24 1PZ 0.00000 0.00000 -0.09644 0.00001 0.00001 25 7 H 1S -0.02276 0.00228 -0.00002 0.03673 0.03939 26 8 H 1S -0.40614 0.69088 0.00021 -0.02270 -0.01309 27 9 H 1S -0.01339 -0.01153 0.04739 0.48530 -0.50198 28 10 H 1S -0.02124 -0.03386 -0.01801 0.00252 0.00380 29 11 H 1S 0.00042 -0.00316 0.01180 0.02443 0.02366 30 12 H 1S 0.03933 0.00295 0.11922 0.00614 0.00342 31 13 H 1S 0.00041 -0.00316 -0.01182 0.02441 0.02364 32 14 H 1S -0.02120 -0.03381 0.01804 0.00253 0.00382 33 15 H 1S -0.01343 -0.01154 -0.04734 0.48528 -0.50286 34 16 H 1S 0.03929 0.00296 -0.11926 0.00613 0.00342 11 12 13 14 15 11 1PY 1.00575 12 1PZ 0.00004 1.14588 13 4 C 1S 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0.00104 0.02093 34 16 H 1S -0.00441 0.02095 -0.00277 -0.02833 0.03076 31 32 33 34 31 13 H 1S 0.86792 32 14 H 1S -0.03030 0.86793 33 15 H 1S -0.00279 -0.02831 0.85449 34 16 H 1S 0.03855 0.00105 -0.01046 0.85448 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10152 2 1PX 0.00000 0.99922 3 1PY 0.00000 0.00000 1.02548 4 1PZ 0.00000 0.00000 0.00000 1.03082 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10150 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 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14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.02959 22 1PX 0.00000 1.09092 23 1PY 0.00000 0.00000 1.00575 24 1PZ 0.00000 0.00000 0.00000 1.14590 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86626 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86626 27 9 H 1S 0.00000 0.85448 28 10 H 1S 0.00000 0.00000 0.86794 29 11 H 1S 0.00000 0.00000 0.00000 0.86793 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85449 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86792 32 14 H 1S 0.00000 0.86793 33 15 H 1S 0.00000 0.00000 0.85449 34 16 H 1S 0.00000 0.00000 0.00000 0.85448 Gross orbital populations: 1 1 1 C 1S 1.10152 2 1PX 0.99922 3 1PY 1.02548 4 1PZ 1.03082 5 2 C 1S 1.10150 6 1PX 0.99932 7 1PY 1.02543 8 1PZ 1.03081 9 3 C 1S 1.02963 10 1PX 1.09088 11 1PY 1.00575 12 1PZ 1.14588 13 4 C 1S 1.02908 14 1PX 1.02076 15 1PY 1.05751 16 1PZ 1.15233 17 5 C 1S 1.02903 18 1PX 1.02089 19 1PY 1.05748 20 1PZ 1.15235 21 6 C 1S 1.02959 22 1PX 1.09092 23 1PY 1.00575 24 1PZ 1.14590 25 7 H 1S 0.86626 26 8 H 1S 0.86626 27 9 H 1S 0.85448 28 10 H 1S 0.86794 29 11 H 1S 0.86793 30 12 H 1S 0.85449 31 13 H 1S 0.86792 32 14 H 1S 0.86793 33 15 H 1S 0.85449 34 16 H 1S 0.85448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157048 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.272140 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259682 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259754 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.272161 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866257 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866257 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854477 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867941 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867927 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854488 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867917 0.000000 0.000000 0.000000 14 H 0.000000 0.867933 0.000000 0.000000 15 H 0.000000 0.000000 0.854486 0.000000 16 H 0.000000 0.000000 0.000000 0.854477 Mulliken charges: 1 1 C -0.157048 2 C -0.157055 3 C -0.272140 4 C -0.259682 5 C -0.259754 6 C -0.272161 7 H 0.133743 8 H 0.133743 9 H 0.145523 10 H 0.132059 11 H 0.132073 12 H 0.145512 13 H 0.132083 14 H 0.132067 15 H 0.145514 16 H 0.145523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023305 2 C -0.023312 3 C 0.018897 4 C 0.004443 5 C 0.004402 6 C 0.018874 APT charges: 1 1 C -0.157048 2 C -0.157055 3 C -0.272140 4 C -0.259682 5 C -0.259754 6 C -0.272161 7 H 0.133743 8 H 0.133743 9 H 0.145523 10 H 0.132059 11 H 0.132073 12 H 0.145512 13 H 0.132083 14 H 0.132067 15 H 0.145514 16 H 0.145523 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023305 2 C -0.023312 3 C 0.018897 4 C 0.004443 5 C 0.004402 6 C 0.018874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.5882 Z= 0.0012 Tot= 0.5882 N-N= 1.509651207655D+02 E-N=-2.586148441696D+02 KE=-2.160549374372D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177204 -1.199021 2 O -1.032906 -1.050112 3 O -0.982542 -0.995446 4 O -0.809697 -0.804935 5 O -0.793875 -0.788420 6 O -0.649907 -0.649559 7 O -0.636213 -0.624712 8 O -0.582417 -0.621610 9 O -0.551875 -0.564281 10 O -0.543979 -0.467377 11 O -0.490955 -0.483782 12 O -0.482558 -0.470065 13 O -0.482079 -0.497041 14 O -0.416454 -0.406158 15 O -0.410427 -0.395139 16 O -0.390209 -0.427550 17 O -0.323679 -0.357540 18 V 0.050256 -0.256316 19 V 0.160986 -0.180588 20 V 0.162088 -0.179012 21 V 0.188730 -0.135593 22 V 0.192455 -0.176740 23 V 0.196723 -0.250986 24 V 0.199949 -0.168137 25 V 0.212586 -0.230001 26 V 0.224913 -0.235664 27 V 0.227836 -0.213924 28 V 0.229511 -0.228378 29 V 0.238764 -0.172778 30 V 0.241666 -0.198720 31 V 0.246694 -0.210372 32 V 0.258430 -0.200810 33 V 0.260231 -0.217159 34 V 0.265222 -0.218297 Total kinetic energy from orbitals=-2.160549374372D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.025 0.011 22.475 0.008 -0.001 19.622 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.106218625 -0.090851157 0.000026156 2 6 -0.106296635 -0.090986187 0.000107823 3 6 0.089870735 -0.047338525 0.000063412 4 6 0.052647881 0.089662538 -0.000055573 5 6 -0.052459940 0.089931362 -0.000115227 6 6 -0.089977288 -0.047708249 0.000046613 7 1 0.002780495 0.005105379 -0.000003592 8 1 -0.002768970 0.005122616 -0.000049173 9 1 0.029018252 -0.003992258 0.024987129 10 1 0.015082459 0.025782087 0.023929890 11 1 -0.015093459 0.025814167 0.023926915 12 1 -0.029062232 -0.004033980 -0.024956137 13 1 -0.015074261 0.025763309 -0.023993179 14 1 0.015095653 0.025744553 -0.023961889 15 1 0.029065942 -0.004010030 -0.024930657 16 1 -0.029047256 -0.004005623 0.024977489 ------------------------------------------------------------------- Cartesian Forces: Max 0.106296635 RMS 0.044092052 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.160357658 RMS 0.036458471 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00135 -0.00122 0.00419 0.01913 0.01960 Eigenvalues --- 0.03091 0.03232 0.03393 0.03655 0.03690 Eigenvalues --- 0.03721 0.03896 0.04217 0.08806 0.10126 Eigenvalues --- 0.10196 0.10532 0.10569 0.10858 0.10890 Eigenvalues --- 0.11058 0.12322 0.13620 0.16469 0.18016 Eigenvalues --- 0.18285 0.26115 0.27196 0.29076 0.29132 Eigenvalues --- 0.29147 0.29231 0.29860 0.29923 0.31167 Eigenvalues --- 0.31635 0.52485 0.61282 0.61899 0.69701 Eigenvalues --- 0.70144 0.81183 RFO step: Lambda=-1.35531087D-01 EMin=-1.35029073D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.07883569 RMS(Int)= 0.00348481 Iteration 2 RMS(Cart)= 0.00363236 RMS(Int)= 0.00065376 Iteration 3 RMS(Cart)= 0.00001050 RMS(Int)= 0.00065371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03654 0.00000 -0.06887 -0.06879 2.56768 R2 2.63584 0.11049 0.00000 0.08973 0.08931 2.72515 R3 2.07796 -0.00581 0.00000 -0.00899 -0.00899 2.06897 R4 2.63562 0.11062 0.00000 0.08981 0.09031 2.72593 R5 2.07805 -0.00582 0.00000 -0.00902 -0.00902 2.06903 R6 2.63697 0.16000 0.00000 0.12011 0.12055 2.75752 R7 2.02201 0.03730 0.00000 0.04260 0.04260 2.06460 R8 2.02201 0.03730 0.00000 0.04227 0.04227 2.06428 R9 2.63584 0.15826 0.00000 0.12161 0.12153 2.75737 R10 2.02201 0.03696 0.00000 0.04015 0.04015 2.06216 R11 2.02201 0.03696 0.00000 0.03968 0.03968 2.06169 R12 2.63643 0.16036 0.00000 0.12029 0.11979 2.75622 R13 2.02201 0.03698 0.00000 0.03927 0.03927 2.06128 R14 2.02201 0.03698 0.00000 0.04059 0.04059 2.06259 R15 2.02201 0.03731 0.00000 0.04174 0.04174 2.06375 R16 2.02201 0.03731 0.00000 0.04314 0.04314 2.06514 A1 2.09437 0.03107 0.00000 0.03485 0.03287 2.12724 A2 2.09435 -0.01539 0.00000 -0.00212 -0.00115 2.09320 A3 2.09447 -0.01569 0.00000 -0.03272 -0.03174 2.06273 A4 2.09455 0.03107 0.00000 0.03480 0.03375 2.12829 A5 2.09406 -0.01537 0.00000 -0.00204 -0.00152 2.09254 A6 2.09458 -0.01570 0.00000 -0.03276 -0.03224 2.06234 A7 2.09429 -0.00859 0.00000 -0.02127 -0.02183 2.07246 A8 1.87080 0.00057 0.00000 0.00360 0.00343 1.87423 A9 1.87080 0.00059 0.00000 0.00639 0.00705 1.87786 A10 1.87080 0.00678 0.00000 0.01192 0.01245 1.88325 A11 1.87080 0.00677 0.00000 0.01167 0.01148 1.88229 A12 1.87700 -0.00652 0.00000 -0.01277 -0.01290 1.86410 A13 2.09429 -0.02243 0.00000 -0.01354 -0.01479 2.07950 A14 1.87080 0.00761 0.00000 0.00553 0.00588 1.87669 A15 1.87080 0.00762 0.00000 0.00652 0.00697 1.87777 A16 1.87080 0.00786 0.00000 0.00683 0.00763 1.87843 A17 1.87080 0.00784 0.00000 0.00548 0.00547 1.87628 A18 1.87700 -0.00817 0.00000 -0.01166 -0.01185 1.86514 A19 2.09448 -0.02248 0.00000 -0.01359 -0.01557 2.07891 A20 1.87076 0.00786 0.00000 0.00709 0.00813 1.87889 A21 1.87076 0.00785 0.00000 0.00523 0.00541 1.87617 A22 1.87076 0.00764 0.00000 0.00682 0.00746 1.87822 A23 1.87076 0.00763 0.00000 0.00528 0.00587 1.87663 A24 1.87697 -0.00818 0.00000 -0.01167 -0.01196 1.86501 A25 2.09440 -0.00865 0.00000 -0.02133 -0.02391 2.07049 A26 1.87078 0.00059 0.00000 0.00890 0.01021 1.88099 A27 1.87078 0.00058 0.00000 0.00109 0.00154 1.87231 A28 1.87078 0.00680 0.00000 0.00920 0.00949 1.88027 A29 1.87078 0.00682 0.00000 0.01444 0.01563 1.88641 A30 1.87698 -0.00653 0.00000 -0.01277 -0.01313 1.86385 D1 0.00056 0.00000 0.00000 0.00124 0.00139 0.00195 D2 3.14078 0.00002 0.00000 -0.00294 -0.00346 3.13732 D3 -3.14112 0.00000 0.00000 0.00815 0.00893 -3.13219 D4 -0.00091 0.00002 0.00000 0.00398 0.00408 0.00317 D5 0.00026 0.00002 0.00000 0.09463 0.09563 0.09589 D6 2.13645 0.00349 0.00000 0.09942 0.09990 2.23635 D7 -2.13594 -0.00348 0.00000 0.08955 0.09045 -2.04548 D8 -3.14124 0.00001 0.00000 0.08771 0.08821 -3.05303 D9 -1.00505 0.00349 0.00000 0.09250 0.09248 -0.91257 D10 1.00575 -0.00348 0.00000 0.08263 0.08303 1.08878 D11 -0.00099 0.00000 0.00000 -0.03596 -0.03679 -0.03779 D12 2.13518 0.00348 0.00000 -0.03207 -0.03280 2.10239 D13 -2.13717 -0.00348 0.00000 -0.04195 -0.04258 -2.17975 D14 -3.14120 -0.00002 0.00000 -0.03180 -0.03205 3.10993 D15 -1.00503 0.00346 0.00000 -0.02792 -0.02805 -1.03308 D16 1.00581 -0.00350 0.00000 -0.03780 -0.03784 0.96797 D17 0.00060 -0.00002 0.00000 -0.02521 -0.02605 -0.02546 D18 2.13677 0.00099 0.00000 -0.02092 -0.02135 2.11541 D19 -2.13558 -0.00102 0.00000 -0.02851 -0.02876 -2.16434 D20 -2.13558 -0.00047 0.00000 -0.02503 -0.02555 -2.16113 D21 0.00059 0.00054 0.00000 -0.02075 -0.02085 -0.02026 D22 2.01143 -0.00147 0.00000 -0.02834 -0.02826 1.98318 D23 2.13677 0.00045 0.00000 -0.02179 -0.02247 2.11430 D24 -2.01024 0.00146 0.00000 -0.01750 -0.01777 -2.02802 D25 0.00060 -0.00055 0.00000 -0.02510 -0.02518 -0.02458 D26 0.00023 -0.00001 0.00000 0.12104 0.12093 0.12116 D27 2.13644 0.00089 0.00000 0.12664 0.12678 2.26322 D28 -2.13598 -0.00089 0.00000 0.11917 0.11959 -2.01639 D29 -2.13594 -0.00090 0.00000 0.11739 0.11709 -2.01885 D30 0.00027 0.00000 0.00000 0.12299 0.12295 0.12321 D31 2.01103 -0.00178 0.00000 0.11551 0.11576 2.12679 D32 2.13640 0.00088 0.00000 0.12485 0.12438 2.26078 D33 -2.01057 0.00178 0.00000 0.13046 0.13023 -1.88034 D34 0.00019 -0.00001 0.00000 0.12298 0.12304 0.12323 D35 -0.00066 0.00001 0.00000 -0.15577 -0.15486 -0.15552 D36 -2.13685 -0.00044 0.00000 -0.16041 -0.15949 -2.29634 D37 2.13554 0.00046 0.00000 -0.15719 -0.15673 1.97881 D38 -2.13687 -0.00100 0.00000 -0.16150 -0.16104 -2.29791 D39 2.01012 -0.00145 0.00000 -0.16614 -0.16567 1.84445 D40 -0.00067 -0.00055 0.00000 -0.16292 -0.16292 -0.16359 D41 2.13556 0.00100 0.00000 -0.15392 -0.15375 1.98181 D42 -0.00064 0.00055 0.00000 -0.15856 -0.15838 -0.15902 D43 -2.01143 0.00145 0.00000 -0.15534 -0.15562 -2.16706 Item Value Threshold Converged? Maximum Force 0.160358 0.000450 NO RMS Force 0.036458 0.000300 NO Maximum Displacement 0.271707 0.001800 NO RMS Displacement 0.079077 0.001200 NO Predicted change in Energy=-6.868642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940991 0.688299 -0.016534 2 6 0 0.417689 0.688248 -0.030896 3 6 0 1.181379 1.911344 0.009374 4 6 0 0.467827 3.184164 0.018848 5 6 0 -0.989913 3.182165 -0.044988 6 6 0 -1.702080 1.912002 0.037485 7 1 0 -1.487589 -0.260075 -0.039311 8 1 0 0.962971 -0.260459 -0.068239 9 1 0 1.812036 1.873236 0.900702 10 1 0 0.758128 3.716900 0.925895 11 1 0 -1.357153 3.819405 0.760533 12 1 0 -2.432068 1.886661 -0.774385 13 1 0 -1.277962 3.660127 -0.983020 14 1 0 0.832378 3.772763 -0.824321 15 1 0 1.852420 1.910137 -0.852584 16 1 0 -2.268646 1.900828 0.971909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358756 0.000000 3 C 2.449686 1.442500 0.000000 4 C 2.866245 2.496915 1.459218 0.000000 5 C 2.494508 2.863768 2.516436 1.459138 0.000000 6 C 1.442090 2.448607 2.883596 2.515401 1.458526 7 H 1.094853 2.128256 3.441049 3.961037 3.478035 8 H 2.127883 1.094884 2.184137 3.481118 3.958024 9 H 3.134415 2.053357 1.092542 2.074391 3.233967 10 H 3.598278 3.194383 2.068620 1.091246 2.069831 11 H 3.252821 3.685183 3.263293 2.069826 1.090781 12 H 2.057600 3.179636 3.697551 3.274465 2.071270 13 H 3.143152 3.551597 3.176704 2.068347 1.091478 14 H 3.648462 3.211810 2.069235 1.091000 2.068069 15 H 3.161488 2.055878 1.092368 2.073556 3.217005 16 H 2.051808 3.113257 3.581795 3.169158 2.076310 6 7 8 9 10 6 C 0.000000 7 H 2.183992 0.000000 8 H 3.439951 2.450731 0.000000 9 H 3.618793 4.040071 2.492472 0.000000 10 H 3.177980 4.668105 4.104833 2.123783 0.000000 11 H 2.068807 4.159197 4.766039 3.721690 2.124209 12 H 1.092088 2.457814 4.078609 4.562731 4.051922 13 H 2.068151 4.037637 4.607559 4.036022 2.791566 14 H 3.260156 4.718291 4.105557 2.746568 1.752681 15 H 3.664246 4.065328 2.473420 1.754139 2.761314 16 H 1.092827 2.510402 4.024477 4.081397 3.530099 11 12 13 14 15 11 H 0.000000 12 H 2.692009 0.000000 13 H 1.752603 2.126187 0.000000 14 H 2.703328 3.770474 2.119294 0.000000 15 H 4.068022 4.285265 3.588700 2.123832 0.000000 16 H 2.134581 1.753981 2.810397 4.043134 4.506889 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 0.690342 1.293641 -0.008316 2 6 0 -0.668308 1.304522 -0.021362 3 6 0 -1.441632 0.087349 0.014218 4 6 0 -0.738185 -1.191115 0.017352 5 6 0 0.719464 -1.200383 -0.047885 6 6 0 1.441756 0.063718 0.039534 7 1 0 1.244420 2.237746 -0.027414 8 1 0 -1.206085 2.257677 -0.053966 9 1 0 -2.071136 0.126489 0.906317 10 1 0 -1.031854 -1.725561 0.922307 11 1 0 1.082392 -1.844088 0.754443 12 1 0 2.171164 0.086883 -0.772922 13 1 0 1.002840 -1.676438 -0.988308 14 1 0 -1.108177 -1.773053 -0.828068 15 1 0 -2.113446 0.097705 -0.847076 16 1 0 2.009264 0.066248 0.973449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8673015 4.8055505 2.5726420 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 148.3314080808 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001328 -0.000376 0.004310 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.270879036443E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049815598 -0.040536735 -0.002552726 2 6 -0.049746507 -0.040249043 -0.000887545 3 6 0.042689509 -0.023388972 -0.000523359 4 6 0.023647529 0.040086838 0.003996805 5 6 -0.023536036 0.040167543 -0.006764747 6 6 -0.043019394 -0.023312122 0.004907775 7 1 -0.000400843 0.003339260 -0.000055377 8 1 0.000458385 0.003364389 0.000023075 9 1 0.013780722 -0.002450493 0.011259243 10 1 0.006839101 0.011914532 0.011160866 11 1 -0.007953635 0.013569224 0.008635399 12 1 -0.015245848 -0.002317436 -0.009460704 13 1 -0.006742724 0.011153995 -0.012000095 14 1 0.007835225 0.012971428 -0.009488868 15 1 0.014263989 -0.002159009 -0.010720295 16 1 -0.012685071 -0.002153399 0.012470553 ------------------------------------------------------------------- Cartesian Forces: Max 0.049815598 RMS 0.020410263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074326129 RMS 0.016809352 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.09D-02 DEPred=-6.87D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-01 DXNew= 5.0454D-01 2.1443D+00 Trust test= 1.03D+00 RLast= 7.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00135 -0.00122 0.00419 0.01913 0.01960 Eigenvalues --- 0.03090 0.03232 0.03393 0.03654 0.03690 Eigenvalues --- 0.03723 0.03894 0.04215 0.08805 0.10126 Eigenvalues --- 0.10195 0.10535 0.10567 0.10856 0.10889 Eigenvalues --- 0.11057 0.12320 0.13619 0.16445 0.17965 Eigenvalues --- 0.18204 0.26107 0.27189 0.29075 0.29132 Eigenvalues --- 0.29147 0.29231 0.29860 0.30051 0.31196 Eigenvalues --- 0.31626 0.53304 0.61217 0.61725 0.69669 Eigenvalues --- 0.70104 0.70899 RFO step: Lambda=-2.29552881D-02 EMin=-1.34700693D-03 Quartic linear search produced a step of 1.15352. Iteration 1 RMS(Cart)= 0.10839922 RMS(Int)= 0.09697928 Iteration 2 RMS(Cart)= 0.08255563 RMS(Int)= 0.01275642 Iteration 3 RMS(Cart)= 0.01098369 RMS(Int)= 0.00570249 Iteration 4 RMS(Cart)= 0.00013779 RMS(Int)= 0.00570097 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00570097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56768 -0.01417 -0.07935 0.02042 -0.05479 2.51288 R2 2.72515 0.05025 0.10302 -0.02198 0.07868 2.80383 R3 2.06897 -0.00269 -0.01037 0.00237 -0.00800 2.06097 R4 2.72593 0.04990 0.10417 -0.02033 0.09071 2.81664 R5 2.06903 -0.00269 -0.01040 0.00255 -0.00785 2.06118 R6 2.75752 0.07402 0.13905 -0.03129 0.11045 2.86797 R7 2.06460 0.01723 0.04914 -0.00934 0.03979 2.10440 R8 2.06428 0.01722 0.04876 -0.00981 0.03895 2.10323 R9 2.75737 0.07407 0.14019 -0.03295 0.10291 2.86028 R10 2.06216 0.01691 0.04631 -0.00824 0.03808 2.10023 R11 2.06169 0.01695 0.04578 -0.00824 0.03753 2.09922 R12 2.75622 0.07433 0.13818 -0.03359 0.09813 2.85434 R13 2.06128 0.01698 0.04530 -0.00857 0.03673 2.09801 R14 2.06259 0.01698 0.04682 -0.00766 0.03916 2.10175 R15 2.06375 0.01728 0.04815 -0.01023 0.03792 2.10167 R16 2.06514 0.01726 0.04976 -0.00898 0.04077 2.10592 A1 2.12724 0.01420 0.03791 -0.00576 0.01801 2.14525 A2 2.09320 -0.00502 -0.00132 0.02902 0.03466 2.12786 A3 2.06273 -0.00918 -0.03662 -0.02333 -0.05296 2.00977 A4 2.12829 0.01425 0.03893 -0.00271 0.03129 2.15958 A5 2.09254 -0.00498 -0.00175 0.02805 0.02869 2.12123 A6 2.06234 -0.00927 -0.03719 -0.02537 -0.06011 2.00223 A7 2.07246 -0.00542 -0.02518 -0.01114 -0.04182 2.03064 A8 1.87423 0.00049 0.00396 0.00462 0.01003 1.88427 A9 1.87786 0.00105 0.00814 0.00788 0.01873 1.89658 A10 1.88325 0.00389 0.01436 0.00540 0.02233 1.90558 A11 1.88229 0.00360 0.01325 0.00686 0.02092 1.90321 A12 1.86410 -0.00372 -0.01488 -0.01487 -0.03067 1.83343 A13 2.07950 -0.00875 -0.01706 0.00449 -0.03101 2.04850 A14 1.87669 0.00315 0.00679 0.00427 0.01668 1.89336 A15 1.87777 0.00323 0.00804 0.00223 0.01603 1.89380 A16 1.87843 0.00357 0.00880 0.00411 0.01920 1.89763 A17 1.87628 0.00297 0.00631 -0.00005 0.01139 1.88766 A18 1.86514 -0.00409 -0.01367 -0.01805 -0.03434 1.83080 A19 2.07891 -0.00873 -0.01796 0.00112 -0.04154 2.03737 A20 1.87889 0.00332 0.00938 0.00258 0.02213 1.90102 A21 1.87617 0.00321 0.00625 0.00372 0.01508 1.89126 A22 1.87822 0.00324 0.00861 0.00307 0.01940 1.89762 A23 1.87663 0.00311 0.00677 0.00468 0.01900 1.89562 A24 1.86501 -0.00407 -0.01380 -0.01787 -0.03521 1.82979 A25 2.07049 -0.00566 -0.02758 -0.01791 -0.06917 2.00132 A26 1.88099 0.00092 0.01178 0.01280 0.03493 1.91592 A27 1.87231 0.00082 0.00177 0.00443 0.01174 1.88405 A28 1.88027 0.00353 0.01094 0.00257 0.02020 1.90047 A29 1.88641 0.00402 0.01803 0.01238 0.03749 1.92389 A30 1.86385 -0.00373 -0.01515 -0.01496 -0.03335 1.83050 D1 0.00195 0.00026 0.00160 0.00428 0.00473 0.00668 D2 3.13732 -0.00015 -0.00399 -0.00208 -0.00828 3.12904 D3 -3.13219 0.00050 0.01030 0.01399 0.02512 -3.10707 D4 0.00317 0.00009 0.00471 0.00764 0.01211 0.01529 D5 0.09589 0.00074 0.11031 0.14524 0.25588 0.35178 D6 2.23635 0.00217 0.11524 0.14656 0.26102 2.49738 D7 -2.04548 -0.00130 0.10434 0.13769 0.24559 -1.79990 D8 -3.05303 0.00052 0.10176 0.13590 0.23710 -2.81592 D9 -0.91257 0.00195 0.10668 0.13722 0.24224 -0.67032 D10 1.08878 -0.00152 0.09578 0.12835 0.22681 1.31559 D11 -0.03779 -0.00045 -0.04244 -0.03695 -0.08121 -0.11900 D12 2.10239 0.00129 -0.03783 -0.03377 -0.07304 2.02934 D13 -2.17975 -0.00226 -0.04912 -0.04485 -0.09442 -2.27417 D14 3.10993 -0.00007 -0.03697 -0.03089 -0.06930 3.04064 D15 -1.03308 0.00168 -0.03236 -0.02770 -0.06112 -1.09421 D16 0.96797 -0.00187 -0.04365 -0.03879 -0.08250 0.88547 D17 -0.02546 -0.00072 -0.03005 -0.08172 -0.11272 -0.13818 D18 2.11541 0.00044 -0.02463 -0.06915 -0.09538 2.02003 D19 -2.16434 -0.00114 -0.03318 -0.08687 -0.11898 -2.28332 D20 -2.16113 -0.00074 -0.02947 -0.08447 -0.11427 -2.27540 D21 -0.02026 0.00042 -0.02405 -0.07189 -0.09693 -0.11719 D22 1.98318 -0.00117 -0.03260 -0.08961 -0.12053 1.86264 D23 2.11430 -0.00020 -0.02592 -0.07333 -0.10074 2.01356 D24 -2.02802 0.00097 -0.02050 -0.06076 -0.08340 -2.11142 D25 -0.02458 -0.00062 -0.02905 -0.07848 -0.10700 -0.13158 D26 0.12116 0.00015 0.13949 0.23025 0.36847 0.48963 D27 2.26322 0.00101 0.14624 0.23749 0.38273 2.64595 D28 -2.01639 -0.00048 0.13795 0.21988 0.36041 -1.65598 D29 -2.01885 -0.00080 0.13507 0.21759 0.35243 -1.66642 D30 0.12321 0.00006 0.14182 0.22483 0.36669 0.48990 D31 2.12679 -0.00143 0.13353 0.20722 0.34437 2.47116 D32 2.26078 0.00070 0.14347 0.23652 0.37712 2.63790 D33 -1.88034 0.00156 0.15022 0.24377 0.39138 -1.48897 D34 0.12323 0.00007 0.14193 0.22615 0.36906 0.49229 D35 -0.15552 -0.00009 -0.17863 -0.26001 -0.43208 -0.58760 D36 -2.29634 -0.00022 -0.18397 -0.26646 -0.44515 -2.74149 D37 1.97881 0.00031 -0.18079 -0.25657 -0.43624 1.54257 D38 -2.29791 -0.00100 -0.18577 -0.26702 -0.44775 -2.74567 D39 1.84445 -0.00112 -0.19111 -0.27346 -0.46082 1.38363 D40 -0.16359 -0.00060 -0.18793 -0.26357 -0.45191 -0.61550 D41 1.98181 0.00059 -0.17735 -0.25012 -0.42606 1.55575 D42 -0.15902 0.00046 -0.18269 -0.25657 -0.43912 -0.59814 D43 -2.16706 0.00098 -0.17951 -0.24668 -0.43021 -2.59727 Item Value Threshold Converged? Maximum Force 0.074326 0.000450 NO RMS Force 0.016809 0.000300 NO Maximum Displacement 0.723760 0.001800 NO RMS Displacement 0.183991 0.001200 NO Predicted change in Energy=-2.383689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938224 0.671940 -0.061231 2 6 0 0.390206 0.671904 -0.120707 3 6 0 1.225367 1.897748 0.025585 4 6 0 0.478729 3.217316 0.093310 5 6 0 -1.010394 3.188899 -0.176279 6 6 0 -1.735725 1.905012 0.150818 7 1 0 -1.518992 -0.247757 -0.140701 8 1 0 0.954765 -0.249971 -0.266021 9 1 0 1.847621 1.781994 0.941829 10 1 0 0.651629 3.668991 1.093956 11 1 0 -1.492460 4.021657 0.377536 12 1 0 -2.670470 1.856488 -0.449837 13 1 0 -1.176672 3.426897 -1.249915 14 1 0 0.946922 3.924583 -0.624034 15 1 0 1.953471 1.935172 -0.815361 16 1 0 -2.077347 1.914876 1.211522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329761 0.000000 3 C 2.488226 1.490500 0.000000 4 C 2.917290 2.555927 1.517667 0.000000 5 C 2.520621 2.880978 2.589680 1.513596 0.000000 6 C 1.483725 2.472623 2.963748 2.574735 1.510452 7 H 1.090618 2.119248 3.487456 4.006542 3.474268 8 H 2.115482 1.090732 2.184252 3.518211 3.961784 9 H 3.162164 2.117862 1.113599 2.157312 3.376062 10 H 3.583909 3.244423 2.146600 1.111394 2.146230 11 H 3.423493 3.874730 3.467195 2.147869 1.110218 12 H 2.134209 3.298379 3.924955 3.473373 2.146162 13 H 3.009920 3.364552 3.120094 2.142086 1.112199 14 H 3.801343 3.338142 2.146531 1.110862 2.138411 15 H 3.244436 2.126544 1.112981 2.155096 3.280968 16 H 2.112438 3.067350 3.509225 3.079006 2.165067 6 7 8 9 10 6 C 0.000000 7 H 2.183201 0.000000 8 H 3.472239 2.476930 0.000000 9 H 3.671676 4.077480 2.526851 0.000000 10 H 3.114577 4.645092 4.159290 2.239263 0.000000 11 H 2.142607 4.300833 4.964865 4.060870 2.287958 12 H 1.112155 2.418535 4.196819 4.728153 4.087151 13 H 2.142599 3.853650 4.362388 4.081152 2.982453 14 H 3.446108 4.870602 4.189885 2.802476 1.761822 15 H 3.813736 4.156723 2.464557 1.767027 2.889016 16 H 1.114403 2.610986 4.007917 3.936467 3.246237 11 12 13 14 15 11 H 0.000000 12 H 2.600041 0.000000 13 H 1.761266 2.310356 0.000000 14 H 2.638779 4.170479 2.269157 0.000000 15 H 4.201293 4.639033 3.494550 2.237745 0.000000 16 H 2.340118 1.765026 3.025904 4.068709 4.511780 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 0.773003 1.259341 -0.028311 2 6 0 -0.551734 1.362040 -0.081133 3 6 0 -1.477658 0.200817 0.044621 4 6 0 -0.833860 -1.173023 0.082032 5 6 0 0.652139 -1.252898 -0.194371 6 6 0 1.474626 -0.035111 0.154879 7 1 0 1.422107 2.133433 -0.092151 8 1 0 -1.044658 2.327115 -0.205033 9 1 0 -2.086081 0.344985 0.966109 10 1 0 -1.037336 -1.630551 1.074233 11 1 0 1.071035 -2.131193 0.340148 12 1 0 2.408270 -0.045834 -0.449343 13 1 0 0.796035 -1.480886 -1.273400 14 1 0 -1.357224 -1.827648 -0.647057 15 1 0 -2.209386 0.236316 -0.793257 16 1 0 1.818147 -0.092732 1.213448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6916456 4.5727621 2.4886711 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3315990160 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.003820 -0.001059 0.034500 Ang= -3.98 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) = 0.126223919693E-03 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003036957 -0.008167468 -0.001149757 2 6 0.005120188 -0.004813074 -0.000240029 3 6 0.010299431 -0.007671120 -0.002314297 4 6 0.007992928 0.012281037 0.007281790 5 6 -0.007186666 0.013237732 -0.010127601 6 6 -0.013917182 -0.005763168 0.007236179 7 1 0.000466299 0.000116938 -0.000781208 8 1 0.000079008 0.000246824 -0.000249284 9 1 0.000318505 -0.000113938 -0.000071081 10 1 -0.000098859 -0.000153019 0.000540723 11 1 -0.000231978 0.001203053 -0.000255513 12 1 -0.000649288 -0.000519059 0.000205448 13 1 -0.000173284 -0.000607750 -0.000871932 14 1 0.000542034 0.001069516 0.000389158 15 1 0.000092839 -0.000761475 -0.000133254 16 1 0.000382981 0.000414970 0.000540656 ------------------------------------------------------------------- Cartesian Forces: Max 0.013917182 RMS 0.004960485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016895931 RMS 0.003393060 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.70D-02 DEPred=-2.38D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.89D+00 DXNew= 8.4853D-01 5.6635D+00 Trust test= 1.13D+00 RLast= 1.89D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00147 -0.00125 0.00419 0.01912 0.01957 Eigenvalues --- 0.03087 0.03229 0.03403 0.03643 0.03689 Eigenvalues --- 0.03752 0.03857 0.04201 0.08796 0.10121 Eigenvalues --- 0.10189 0.10546 0.10548 0.10843 0.10916 Eigenvalues --- 0.11051 0.12305 0.13609 0.16108 0.16958 Eigenvalues --- 0.17525 0.26010 0.27128 0.29072 0.29130 Eigenvalues --- 0.29147 0.29231 0.29854 0.30266 0.31256 Eigenvalues --- 0.31523 0.47691 0.56430 0.60734 0.61906 Eigenvalues --- 0.68946 0.69863 RFO step: Lambda=-4.81850836D-03 EMin=-1.46608088D-03 Quartic linear search produced a step of 0.33125. Iteration 1 RMS(Cart)= 0.10131621 RMS(Int)= 0.07106275 Iteration 2 RMS(Cart)= 0.06973397 RMS(Int)= 0.00688015 Iteration 3 RMS(Cart)= 0.00338344 RMS(Int)= 0.00633562 Iteration 4 RMS(Cart)= 0.00000618 RMS(Int)= 0.00633561 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00633561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51288 0.00887 -0.01815 0.04016 0.02858 2.54146 R2 2.80383 0.01047 0.02606 -0.00916 0.01726 2.82110 R3 2.06097 -0.00029 -0.00265 -0.00112 -0.00378 2.05719 R4 2.81664 0.00575 0.03005 -0.01086 0.02587 2.84251 R5 2.06118 -0.00013 -0.00260 0.00020 -0.00240 2.05879 R6 2.86797 0.01492 0.03659 -0.01082 0.02542 2.89340 R7 2.10440 0.00013 0.01318 -0.01399 -0.00081 2.10359 R8 2.10323 0.00014 0.01290 -0.01466 -0.00175 2.10148 R9 2.86028 0.01624 0.03409 -0.01608 0.01137 2.87165 R10 2.10023 0.00041 0.01261 -0.01531 -0.00270 2.09753 R11 2.09922 0.00066 0.01243 -0.01392 -0.00149 2.09774 R12 2.85434 0.01690 0.03250 -0.01283 0.01387 2.86822 R13 2.09801 0.00088 0.01217 -0.01330 -0.00113 2.09687 R14 2.10175 0.00074 0.01297 -0.01548 -0.00251 2.09924 R15 2.10167 0.00046 0.01256 -0.01445 -0.00189 2.09978 R16 2.10592 0.00040 0.01351 -0.01582 -0.00231 2.10360 A1 2.14525 0.00135 0.00597 -0.01559 -0.01980 2.12545 A2 2.12786 -0.00112 0.01148 -0.00893 0.00763 2.13549 A3 2.00977 -0.00023 -0.01754 0.02487 0.01235 2.02211 A4 2.15958 0.00163 0.01036 -0.00991 -0.00336 2.15622 A5 2.12123 -0.00063 0.00950 -0.00825 0.00316 2.12440 A6 2.00223 -0.00101 -0.01991 0.01821 0.00021 2.00244 A7 2.03064 0.00056 -0.01385 0.00035 -0.02470 2.00594 A8 1.88427 -0.00064 0.00332 0.00007 0.00821 1.89247 A9 1.89658 -0.00028 0.00620 -0.00220 0.00645 1.90303 A10 1.90558 0.00015 0.00740 -0.01068 -0.00081 1.90477 A11 1.90321 0.00023 0.00693 0.00263 0.01351 1.91671 A12 1.83343 -0.00009 -0.01016 0.01105 -0.00059 1.83284 A13 2.04850 -0.00126 -0.01027 -0.02647 -0.06089 1.98760 A14 1.89336 0.00075 0.00552 0.00900 0.02107 1.91443 A15 1.89380 0.00009 0.00531 0.00182 0.01543 1.90923 A16 1.89763 0.00065 0.00636 0.00644 0.01925 1.91688 A17 1.88766 0.00020 0.00377 0.00288 0.01516 1.90282 A18 1.83080 -0.00036 -0.01138 0.01022 -0.00495 1.82585 A19 2.03737 -0.00178 -0.01376 -0.03562 -0.07910 1.95827 A20 1.90102 0.00024 0.00733 -0.00181 0.01640 1.91743 A21 1.89126 0.00088 0.00500 0.01608 0.02841 1.91967 A22 1.89762 0.00058 0.00643 0.00435 0.02072 1.91834 A23 1.89562 0.00052 0.00629 0.00835 0.02291 1.91854 A24 1.82979 -0.00029 -0.01166 0.01388 -0.00265 1.82714 A25 2.00132 -0.00124 -0.02291 -0.01762 -0.06184 1.93948 A26 1.91592 -0.00008 0.01157 -0.00247 0.01767 1.93359 A27 1.88405 0.00078 0.00389 0.01238 0.02135 1.90540 A28 1.90047 0.00060 0.00669 -0.00187 0.01239 1.91286 A29 1.92389 0.00018 0.01242 -0.00210 0.01497 1.93886 A30 1.83050 -0.00016 -0.01105 0.01463 0.00043 1.83093 D1 0.00668 0.00035 0.00157 0.02090 0.02075 0.02742 D2 3.12904 0.00008 -0.00274 0.02456 0.02182 -3.13233 D3 -3.10707 0.00027 0.00832 0.00441 0.01059 -3.09649 D4 0.01529 0.00000 0.00401 0.00807 0.01166 0.02695 D5 0.35178 0.00056 0.08476 0.04555 0.12667 0.47844 D6 2.49738 0.00039 0.08646 0.02836 0.11198 2.60936 D7 -1.79990 0.00059 0.08135 0.05099 0.13389 -1.66601 D8 -2.81592 0.00062 0.07854 0.06057 0.13617 -2.67975 D9 -0.67032 0.00045 0.08024 0.04338 0.12149 -0.54883 D10 1.31559 0.00065 0.07513 0.06601 0.14340 1.45899 D11 -0.11900 -0.00028 -0.02690 0.05821 0.03281 -0.08619 D12 2.02934 -0.00019 -0.02420 0.04439 0.02089 2.05023 D13 -2.27417 -0.00076 -0.03128 0.05623 0.02771 -2.24645 D14 3.04064 -0.00002 -0.02295 0.05502 0.03177 3.07241 D15 -1.09421 0.00007 -0.02025 0.04120 0.01985 -1.07436 D16 0.88547 -0.00050 -0.02733 0.05304 0.02668 0.91214 D17 -0.13818 -0.00101 -0.03734 -0.19974 -0.23350 -0.37167 D18 2.02003 -0.00044 -0.03160 -0.20319 -0.23562 1.78441 D19 -2.28332 -0.00043 -0.03941 -0.18571 -0.22218 -2.50550 D20 -2.27540 -0.00069 -0.03785 -0.19145 -0.22606 -2.50146 D21 -0.11719 -0.00012 -0.03211 -0.19491 -0.22818 -0.34538 D22 1.86264 -0.00011 -0.03993 -0.17742 -0.21474 1.64791 D23 2.01356 -0.00079 -0.03337 -0.20026 -0.23224 1.78132 D24 -2.11142 -0.00022 -0.02763 -0.20371 -0.23436 -2.34578 D25 -0.13158 -0.00021 -0.03544 -0.18623 -0.22092 -0.35250 D26 0.48963 0.00116 0.12205 0.26913 0.38651 0.87614 D27 2.64595 0.00080 0.12678 0.24692 0.36969 3.01564 D28 -1.65598 0.00103 0.11938 0.27062 0.39076 -1.26522 D29 -1.66642 0.00053 0.11674 0.27135 0.38780 -1.27861 D30 0.48990 0.00018 0.12146 0.24914 0.37098 0.86089 D31 2.47116 0.00041 0.11407 0.27284 0.39205 2.86321 D32 2.63790 0.00053 0.12492 0.25468 0.37559 3.01348 D33 -1.48897 0.00017 0.12964 0.23247 0.35877 -1.13020 D34 0.49229 0.00041 0.12225 0.25617 0.37983 0.87213 D35 -0.58760 -0.00076 -0.14313 -0.19227 -0.32898 -0.91658 D36 -2.74149 -0.00024 -0.14746 -0.17501 -0.31800 -3.05949 D37 1.54257 -0.00049 -0.14450 -0.19033 -0.33409 1.20848 D38 -2.74567 -0.00023 -0.14832 -0.16700 -0.30990 -3.05556 D39 1.38363 0.00029 -0.15265 -0.14974 -0.29892 1.08471 D40 -0.61550 0.00004 -0.14969 -0.16506 -0.31500 -0.93050 D41 1.55575 -0.00045 -0.14113 -0.18985 -0.33033 1.22542 D42 -0.59814 0.00007 -0.14546 -0.17259 -0.31935 -0.91749 D43 -2.59727 -0.00018 -0.14251 -0.18791 -0.33543 -2.93270 Item Value Threshold Converged? Maximum Force 0.016896 0.000450 NO RMS Force 0.003393 0.000300 NO Maximum Displacement 0.717742 0.001800 NO RMS Displacement 0.163600 0.001200 NO Predicted change in Energy=-6.590623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960229 0.683453 -0.050664 2 6 0 0.379194 0.683792 -0.171730 3 6 0 1.228291 1.914457 -0.007141 4 6 0 0.446808 3.215295 0.196399 5 6 0 -0.989062 3.154050 -0.297304 6 6 0 -1.724750 1.934970 0.228345 7 1 0 -1.552411 -0.226281 -0.133118 8 1 0 0.935381 -0.228687 -0.383785 9 1 0 1.909580 1.758682 0.859303 10 1 0 0.464213 3.497980 1.269623 11 1 0 -1.528849 4.077544 -0.002277 12 1 0 -2.738245 1.887215 -0.224660 13 1 0 -1.009258 3.158643 -1.407983 14 1 0 0.972047 4.045504 -0.320457 15 1 0 1.900094 2.012064 -0.887946 16 1 0 -1.904379 2.017068 1.323863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344883 0.000000 3 C 2.511351 1.504191 0.000000 4 C 2.907063 2.559023 1.531119 0.000000 5 C 2.483044 2.826671 2.556842 1.519610 0.000000 6 C 1.492861 2.480340 2.962487 2.521094 1.517794 7 H 1.088621 2.135609 3.511543 3.993733 3.430882 8 H 2.129861 1.089463 2.195615 3.526518 3.892797 9 H 3.196867 2.135532 1.113170 2.168148 3.418613 10 H 3.419614 3.162971 2.172899 1.109966 2.164615 11 H 3.441732 3.897037 3.504396 2.164755 1.109618 12 H 2.154219 3.342074 3.972589 3.476442 2.160969 13 H 2.823346 3.095320 2.918387 2.167343 1.110872 14 H 3.887141 3.416826 2.169145 1.110074 2.154339 15 H 3.263080 2.142523 1.112053 2.176145 3.162311 16 H 2.135246 3.037949 3.405250 2.869670 2.181448 6 7 8 9 10 6 C 0.000000 7 H 2.198035 0.000000 8 H 3.483161 2.500390 0.000000 9 H 3.692904 4.112221 2.538498 0.000000 10 H 2.884237 4.461455 4.104122 2.298392 0.000000 11 H 2.163836 4.305877 4.976103 4.235827 2.434321 12 H 1.111155 2.425169 4.242393 4.774283 3.883708 13 H 2.164919 3.657595 4.037897 3.952226 3.075035 14 H 3.468178 4.965494 4.274818 2.738678 1.756711 15 H 3.793619 4.183269 2.491147 1.765551 2.987441 16 H 1.113179 2.698016 4.002964 3.850826 2.793971 11 12 13 14 15 11 H 0.000000 12 H 2.511898 0.000000 13 H 1.757942 2.450751 0.000000 14 H 2.521259 4.293444 2.427922 0.000000 15 H 4.099788 4.687187 3.170081 2.306121 0.000000 16 H 2.478958 1.763553 3.093124 3.884864 4.400697 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 0.850160 1.210508 -0.007599 2 6 0 -0.480053 1.380333 -0.109596 3 6 0 -1.473966 0.259681 0.027763 4 6 0 -0.858391 -1.134096 0.178678 5 6 0 0.568869 -1.234978 -0.333150 6 6 0 1.455807 -0.134770 0.220550 7 1 0 1.550068 2.042012 -0.069445 8 1 0 -0.920502 2.361310 -0.284581 9 1 0 -2.121771 0.469766 0.908308 10 1 0 -0.899967 -1.448076 1.242498 11 1 0 0.992516 -2.227611 -0.075361 12 1 0 2.462729 -0.198002 -0.245040 13 1 0 0.577091 -1.204995 -1.443586 14 1 0 -1.488052 -1.875049 -0.356840 15 1 0 -2.161575 0.275580 -0.846080 16 1 0 1.634907 -0.275004 1.310240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7161158 4.5500105 2.5410330 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4337864898 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 -0.005139 -0.002666 0.024502 Ang= -2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396927432391E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012321093 -0.004283225 -0.000486794 2 6 -0.008197047 0.000975672 0.002597044 3 6 0.002459205 -0.006282989 -0.002047631 4 6 0.007182483 0.006862917 0.003829418 5 6 -0.004693345 0.011249032 -0.006174206 6 6 -0.009947004 -0.005173689 0.003325081 7 1 0.001251323 0.000692080 -0.000836894 8 1 -0.000609901 0.000835680 0.000214752 9 1 -0.000657925 -0.000218606 -0.000804698 10 1 -0.000955846 -0.001732537 -0.000204438 11 1 0.000387209 -0.000045648 0.000333665 12 1 0.000629974 -0.000876999 0.000136766 13 1 0.000755559 -0.001571793 0.000418939 14 1 0.000426214 -0.000494677 0.000238721 15 1 -0.001596958 -0.000385978 0.000123955 16 1 0.001244965 0.000450759 -0.000663680 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321093 RMS 0.003954975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010104702 RMS 0.002073767 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.10D-03 DEPred=-6.59D-03 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 1.68D+00 DXNew= 1.4270D+00 5.0366D+00 Trust test= 6.21D-01 RLast= 1.68D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00113 0.00138 0.00433 0.01923 0.01960 Eigenvalues --- 0.03085 0.03223 0.03420 0.03650 0.03689 Eigenvalues --- 0.03826 0.04010 0.04218 0.08769 0.10078 Eigenvalues --- 0.10153 0.10515 0.10537 0.10849 0.10904 Eigenvalues --- 0.11056 0.12271 0.13571 0.15152 0.15318 Eigenvalues --- 0.16938 0.26055 0.27099 0.29073 0.29129 Eigenvalues --- 0.29147 0.29231 0.29856 0.30638 0.31300 Eigenvalues --- 0.31398 0.54735 0.60195 0.61943 0.67471 Eigenvalues --- 0.69846 1.17451 RFO step: Lambda=-2.42810749D-03 EMin=-1.12785601D-03 Quartic linear search produced a step of 0.10825. Iteration 1 RMS(Cart)= 0.10439227 RMS(Int)= 0.02123715 Iteration 2 RMS(Cart)= 0.02123201 RMS(Int)= 0.00243318 Iteration 3 RMS(Cart)= 0.00034336 RMS(Int)= 0.00241250 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00241250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54146 -0.00960 0.00309 -0.01537 -0.01086 2.53060 R2 2.82110 0.00499 0.00187 0.02244 0.02617 2.84727 R3 2.05719 -0.00120 -0.00041 -0.00294 -0.00335 2.05384 R4 2.84251 -0.00195 0.00280 -0.00484 -0.00234 2.84017 R5 2.05879 -0.00105 -0.00026 -0.00112 -0.00138 2.05740 R6 2.89340 0.00506 0.00275 0.00481 0.00566 2.89905 R7 2.10359 -0.00100 -0.00009 -0.00281 -0.00289 2.10069 R8 2.10148 -0.00110 -0.00019 -0.00091 -0.00110 2.10037 R9 2.87165 0.00807 0.00123 0.01610 0.01632 2.88797 R10 2.09753 -0.00065 -0.00029 -0.00154 -0.00184 2.09570 R11 2.09774 -0.00028 -0.00016 -0.00408 -0.00425 2.09349 R12 2.86822 0.01010 0.00150 0.02879 0.03042 2.89864 R13 2.09687 -0.00014 -0.00012 -0.00444 -0.00456 2.09231 R14 2.09924 -0.00044 -0.00027 -0.00201 -0.00228 2.09696 R15 2.09978 -0.00059 -0.00020 -0.00445 -0.00466 2.09512 R16 2.10360 -0.00082 -0.00025 -0.00242 -0.00267 2.10094 A1 2.12545 0.00188 -0.00214 0.02645 0.01997 2.14542 A2 2.13549 -0.00178 0.00083 -0.01267 -0.00987 2.12562 A3 2.02211 -0.00009 0.00134 -0.01336 -0.01004 2.01208 A4 2.15622 0.00271 -0.00036 0.01123 0.00431 2.16053 A5 2.12440 -0.00144 0.00034 -0.00135 0.00205 2.12645 A6 2.00244 -0.00127 0.00002 -0.00940 -0.00632 1.99612 A7 2.00594 0.00161 -0.00267 -0.00816 -0.02110 1.98484 A8 1.89247 -0.00139 0.00089 0.01053 0.01486 1.90733 A9 1.90303 -0.00028 0.00070 -0.00964 -0.00589 1.89714 A10 1.90477 -0.00007 -0.00009 -0.00625 -0.00339 1.90137 A11 1.91671 -0.00051 0.00146 0.00798 0.01224 1.92895 A12 1.83284 0.00053 -0.00006 0.00696 0.00560 1.83843 A13 1.98760 -0.00251 -0.00659 -0.01283 -0.02881 1.95879 A14 1.91443 0.00018 0.00228 -0.00117 0.00271 1.91713 A15 1.90923 0.00076 0.00167 0.00007 0.00565 1.91487 A16 1.91688 0.00099 0.00208 -0.00912 -0.00458 1.91230 A17 1.90282 0.00071 0.00164 0.01012 0.01486 1.91767 A18 1.82585 0.00011 -0.00054 0.01547 0.01344 1.83930 A19 1.95827 -0.00248 -0.00856 0.00309 -0.01264 1.94563 A20 1.91743 0.00104 0.00178 -0.00161 0.00240 1.91983 A21 1.91967 0.00012 0.00308 -0.01047 -0.00544 1.91423 A22 1.91834 0.00132 0.00224 -0.00161 0.00382 1.92216 A23 1.91854 0.00003 0.00248 -0.01083 -0.00732 1.91121 A24 1.82714 0.00019 -0.00029 0.02257 0.02114 1.84828 A25 1.93948 -0.00136 -0.00669 0.02000 0.00813 1.94761 A26 1.93359 0.00021 0.00191 -0.00997 -0.00640 1.92718 A27 1.90540 0.00025 0.00231 -0.00826 -0.00443 1.90097 A28 1.91286 0.00095 0.00134 0.00359 0.00684 1.91970 A29 1.93886 -0.00017 0.00162 -0.02369 -0.02101 1.91785 A30 1.83093 0.00021 0.00005 0.01754 0.01690 1.84782 D1 0.02742 0.00036 0.00225 -0.01255 -0.01086 0.01657 D2 -3.13233 0.00023 0.00236 0.02061 0.02280 -3.10953 D3 -3.09649 0.00011 0.00115 -0.04197 -0.04148 -3.13796 D4 0.02695 -0.00002 0.00126 -0.00881 -0.00782 0.01913 D5 0.47844 -0.00013 0.01371 -0.14737 -0.13448 0.34396 D6 2.60936 0.00029 0.01212 -0.13590 -0.12459 2.48477 D7 -1.66601 0.00080 0.01449 -0.12512 -0.11037 -1.77638 D8 -2.67975 0.00008 0.01474 -0.11978 -0.10572 -2.78547 D9 -0.54883 0.00050 0.01315 -0.10831 -0.09583 -0.64467 D10 1.45899 0.00102 0.01552 -0.09752 -0.08161 1.37738 D11 -0.08619 0.00005 0.00355 0.20677 0.21028 0.12409 D12 2.05023 0.00001 0.00226 0.20104 0.20250 2.25273 D13 -2.24645 -0.00024 0.00300 0.20977 0.21384 -2.03262 D14 3.07241 0.00018 0.00344 0.17567 0.17882 -3.03195 D15 -1.07436 0.00014 0.00215 0.16993 0.17104 -0.90332 D16 0.91214 -0.00010 0.00289 0.17866 0.18238 1.09452 D17 -0.37167 -0.00103 -0.02528 -0.22676 -0.25073 -0.62241 D18 1.78441 -0.00141 -0.02551 -0.24888 -0.27489 1.50952 D19 -2.50550 -0.00077 -0.02405 -0.23100 -0.25409 -2.75959 D20 -2.50146 -0.00030 -0.02447 -0.23002 -0.25288 -2.75433 D21 -0.34538 -0.00068 -0.02470 -0.25214 -0.27704 -0.62241 D22 1.64791 -0.00003 -0.02325 -0.23426 -0.25624 1.39167 D23 1.78132 -0.00061 -0.02514 -0.23922 -0.26442 1.51690 D24 -2.34578 -0.00100 -0.02537 -0.26134 -0.28858 -2.63436 D25 -0.35250 -0.00035 -0.02391 -0.24347 -0.26778 -0.62028 D26 0.87614 -0.00110 0.04184 0.07596 0.11514 0.99127 D27 3.01564 -0.00038 0.04002 0.07488 0.11304 3.12868 D28 -1.26522 0.00050 0.04230 0.09525 0.13682 -1.12840 D29 -1.27861 -0.00027 0.04198 0.09381 0.13522 -1.14339 D30 0.86089 0.00045 0.04016 0.09272 0.13312 0.99401 D31 2.86321 0.00133 0.04244 0.11309 0.15690 3.02012 D32 3.01348 -0.00133 0.04066 0.07473 0.11338 3.12687 D33 -1.13020 -0.00061 0.03884 0.07364 0.11129 -1.01891 D34 0.87213 0.00028 0.04112 0.09401 0.13507 1.00719 D35 -0.91658 0.00125 -0.03561 0.11799 0.08330 -0.83328 D36 -3.05949 0.00124 -0.03442 0.11469 0.08114 -2.97835 D37 1.20848 0.00052 -0.03617 0.10488 0.06877 1.27725 D38 -3.05556 0.00069 -0.03355 0.11907 0.08622 -2.96934 D39 1.08471 0.00068 -0.03236 0.11577 0.08405 1.16877 D40 -0.93050 -0.00004 -0.03410 0.10597 0.07169 -0.85881 D41 1.22542 -0.00030 -0.03576 0.09891 0.06273 1.28816 D42 -0.91749 -0.00031 -0.03457 0.09561 0.06056 -0.85692 D43 -2.93270 -0.00103 -0.03631 0.08581 0.04820 -2.88451 Item Value Threshold Converged? Maximum Force 0.010105 0.000450 NO RMS Force 0.002074 0.000300 NO Maximum Displacement 0.410301 0.001800 NO RMS Displacement 0.117575 0.001200 NO Predicted change in Energy=-2.632432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945722 0.683253 0.025075 2 6 0 0.387188 0.681003 -0.103899 3 6 0 1.230494 1.924976 -0.088855 4 6 0 0.447621 3.197152 0.260686 5 6 0 -0.972032 3.176113 -0.304723 6 6 0 -1.751364 1.947038 0.179882 7 1 0 -1.523675 -0.237105 0.012882 8 1 0 0.949044 -0.240939 -0.244179 9 1 0 2.058331 1.798435 0.642181 10 1 0 0.407066 3.323649 1.361695 11 1 0 -1.506726 4.102942 -0.020139 12 1 0 -2.709949 1.864608 -0.371042 13 1 0 -0.932594 3.176236 -1.413687 14 1 0 0.990478 4.085753 -0.117435 15 1 0 1.725731 2.031711 -1.078155 16 1 0 -2.025467 2.070921 1.250184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339138 0.000000 3 C 2.508142 1.502951 0.000000 4 C 2.883853 2.543144 1.534112 0.000000 5 C 2.514719 2.848401 2.542256 1.528249 0.000000 6 C 1.506710 2.501356 2.994025 2.530781 1.533893 7 H 1.086847 2.123195 3.502912 3.967561 3.472066 8 H 2.125269 1.088732 2.189641 3.510952 3.920516 9 H 3.263248 2.144297 1.111638 2.167103 3.460885 10 H 3.253964 3.021911 2.176791 1.108994 2.168093 11 H 3.465695 3.911981 3.498661 2.172278 1.107202 12 H 2.159862 3.326341 3.950996 3.484968 2.178256 13 H 2.878397 3.111842 2.828389 2.170013 1.109665 14 H 3.917421 3.457813 2.174255 1.107827 2.171167 15 H 3.189375 2.136652 1.111470 2.187306 3.030804 16 H 2.142980 3.096178 3.523579 2.892000 2.179200 6 7 8 9 10 6 C 0.000000 7 H 2.202320 0.000000 8 H 3.501325 2.486048 0.000000 9 H 3.840518 4.167758 2.484995 0.000000 10 H 2.819674 4.269196 3.947007 2.360224 0.000000 11 H 2.178940 4.340206 4.995028 4.296400 2.485832 12 H 1.108691 2.443735 4.223465 4.875191 3.853175 13 H 2.172734 3.746381 4.072517 3.882082 3.085315 14 H 3.490014 5.002505 4.328747 2.636124 1.763235 15 H 3.698650 4.110538 2.542380 1.767653 3.059551 16 H 1.111767 2.666402 4.052843 4.137791 2.738426 11 12 13 14 15 11 H 0.000000 12 H 2.565349 0.000000 13 H 1.769290 2.442635 0.000000 14 H 2.499158 4.323304 2.491124 0.000000 15 H 3.982232 4.494795 2.913624 2.383835 0.000000 16 H 2.451922 1.771851 3.084202 3.876319 4.415221 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 0.729067 1.282359 0.033268 2 6 0 -0.604971 1.335370 -0.070754 3 6 0 -1.493305 0.123134 -0.056357 4 6 0 -0.751806 -1.181670 0.261713 5 6 0 0.657144 -1.204976 -0.329779 6 6 0 1.490087 -0.012198 0.156341 7 1 0 1.340354 2.180940 0.022412 8 1 0 -1.134794 2.279189 -0.188360 9 1 0 -2.302472 0.269866 0.691613 10 1 0 -0.695955 -1.324814 1.360011 11 1 0 1.162269 -2.154679 -0.067465 12 1 0 2.440894 0.042579 -0.411252 13 1 0 0.597580 -1.188285 -1.437719 14 1 0 -1.333945 -2.044400 -0.117880 15 1 0 -2.010048 0.048384 -1.037558 16 1 0 1.778825 -0.160887 1.219613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7043839 4.5271905 2.5329806 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3099834429 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999039 0.005360 -0.002904 -0.043394 Ang= 5.02 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) = -0.571216753787E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001246321 0.003465630 -0.001625624 2 6 -0.002355111 0.001932548 0.000731990 3 6 0.001325487 -0.002907594 0.000249936 4 6 0.002588375 0.002851849 0.001844923 5 6 -0.003009501 0.002385343 -0.003122570 6 6 0.001695733 -0.003889267 0.001427566 7 1 -0.000229455 -0.000047331 0.000355067 8 1 -0.000464844 -0.000235653 0.000823506 9 1 -0.000429925 -0.000433126 -0.000720407 10 1 -0.000251200 -0.001225047 -0.000487793 11 1 0.000049720 -0.000672410 -0.000072713 12 1 0.001062746 -0.000317830 0.000225195 13 1 0.000117448 -0.000433111 0.000803415 14 1 -0.000167969 -0.000504663 -0.000019879 15 1 -0.001490552 0.000541340 0.000370377 16 1 0.000312727 -0.000510682 -0.000782990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003889267 RMS 0.001509620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004331261 RMS 0.000842204 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.74D-03 DEPred=-2.63D-03 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 2.4000D+00 3.2006D+00 Trust test= 6.62D-01 RLast= 1.07D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00152 0.00451 0.01948 0.01987 Eigenvalues --- 0.03091 0.03222 0.03455 0.03672 0.03716 Eigenvalues --- 0.03869 0.04166 0.05276 0.08771 0.10064 Eigenvalues --- 0.10133 0.10528 0.10532 0.10885 0.10956 Eigenvalues --- 0.11175 0.12341 0.13559 0.14737 0.15182 Eigenvalues --- 0.16729 0.26099 0.27194 0.29078 0.29134 Eigenvalues --- 0.29147 0.29233 0.29891 0.30797 0.31380 Eigenvalues --- 0.32464 0.59015 0.61690 0.67701 0.69531 Eigenvalues --- 1.02642 2.18739 RFO step: Lambda=-4.23234600D-04 EMin= 1.16455851D-03 Quartic linear search produced a step of 0.36853. Iteration 1 RMS(Cart)= 0.05830404 RMS(Int)= 0.00244760 Iteration 2 RMS(Cart)= 0.00251362 RMS(Int)= 0.00124997 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00124997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53060 -0.00357 -0.00400 -0.00238 -0.00593 2.52467 R2 2.84727 -0.00433 0.00965 -0.00824 0.00260 2.84987 R3 2.05384 0.00016 -0.00124 0.00290 0.00166 2.05551 R4 2.84017 -0.00162 -0.00086 -0.00070 -0.00225 2.83792 R5 2.05740 -0.00015 -0.00051 0.00062 0.00011 2.05751 R6 2.89905 0.00105 0.00208 0.00585 0.00668 2.90573 R7 2.10069 -0.00074 -0.00107 -0.00500 -0.00607 2.09462 R8 2.10037 -0.00094 -0.00041 -0.00155 -0.00196 2.09841 R9 2.88797 0.00264 0.00602 0.00683 0.01268 2.90066 R10 2.09570 -0.00061 -0.00068 -0.00316 -0.00384 2.09186 R11 2.09349 -0.00048 -0.00156 -0.00341 -0.00497 2.08852 R12 2.89864 0.00084 0.01121 0.00263 0.01437 2.91301 R13 2.09231 -0.00061 -0.00168 -0.00330 -0.00498 2.08733 R14 2.09696 -0.00080 -0.00084 -0.00482 -0.00566 2.09131 R15 2.09512 -0.00101 -0.00172 -0.00169 -0.00341 2.09171 R16 2.10094 -0.00089 -0.00098 -0.00236 -0.00335 2.09759 A1 2.14542 0.00092 0.00736 -0.00085 0.00429 2.14971 A2 2.12562 -0.00024 -0.00364 0.00333 0.00062 2.12624 A3 2.01208 -0.00067 -0.00370 -0.00212 -0.00490 2.00718 A4 2.16053 0.00080 0.00159 -0.00074 -0.00322 2.15730 A5 2.12645 -0.00097 0.00076 -0.00516 -0.00248 2.12397 A6 1.99612 0.00018 -0.00233 0.00586 0.00542 2.00154 A7 1.98484 -0.00028 -0.00778 -0.00375 -0.01763 1.96721 A8 1.90733 -0.00037 0.00547 0.00442 0.01188 1.91921 A9 1.89714 0.00044 -0.00217 -0.00331 -0.00384 1.89330 A10 1.90137 0.00049 -0.00125 0.00785 0.00863 1.91000 A11 1.92895 -0.00051 0.00451 -0.01239 -0.00665 1.92230 A12 1.83843 0.00027 0.00206 0.00826 0.00957 1.84800 A13 1.95879 -0.00102 -0.01062 -0.00602 -0.02139 1.93740 A14 1.91713 -0.00037 0.00100 -0.00480 -0.00320 1.91394 A15 1.91487 0.00055 0.00208 0.00060 0.00470 1.91958 A16 1.91230 0.00050 -0.00169 0.00081 0.00022 1.91253 A17 1.91767 0.00021 0.00547 -0.00141 0.00555 1.92322 A18 1.83930 0.00021 0.00495 0.01191 0.01611 1.85541 A19 1.94563 -0.00152 -0.00466 -0.01275 -0.01991 1.92572 A20 1.91983 0.00060 0.00089 0.00371 0.00528 1.92511 A21 1.91423 0.00047 -0.00201 0.00239 0.00100 1.91523 A22 1.92216 0.00044 0.00141 -0.00067 0.00204 1.92420 A23 1.91121 0.00018 -0.00270 0.00420 0.00153 1.91274 A24 1.84828 -0.00009 0.00779 0.00407 0.01147 1.85975 A25 1.94761 0.00072 0.00300 0.00230 0.00360 1.95121 A26 1.92718 -0.00063 -0.00236 -0.00086 -0.00271 1.92448 A27 1.90097 -0.00035 -0.00163 -0.00220 -0.00331 1.89765 A28 1.91970 -0.00023 0.00252 -0.00365 -0.00046 1.91924 A29 1.91785 0.00028 -0.00774 0.00458 -0.00287 1.91498 A30 1.84782 0.00020 0.00623 -0.00025 0.00577 1.85360 D1 0.01657 0.00013 -0.00400 -0.05499 -0.05936 -0.04280 D2 -3.10953 -0.00008 0.00840 -0.05200 -0.04398 3.12968 D3 -3.13796 0.00040 -0.01529 -0.01939 -0.03492 3.11030 D4 0.01913 0.00019 -0.00288 -0.01639 -0.01954 -0.00041 D5 0.34396 0.00052 -0.04956 0.03921 -0.01064 0.33333 D6 2.48477 0.00027 -0.04592 0.03553 -0.01064 2.47413 D7 -1.77638 -0.00005 -0.04067 0.03347 -0.00712 -1.78349 D8 -2.78547 0.00027 -0.03896 0.00570 -0.03358 -2.81905 D9 -0.64467 0.00002 -0.03532 0.00202 -0.03358 -0.67825 D10 1.37738 -0.00030 -0.03007 -0.00004 -0.03006 1.34731 D11 0.12409 0.00011 0.07750 0.05107 0.12814 0.25223 D12 2.25273 0.00028 0.07463 0.06187 0.13577 2.38849 D13 -2.03262 0.00064 0.07881 0.07223 0.15141 -1.88120 D14 -3.03195 0.00030 0.06590 0.04819 0.11368 -2.91827 D15 -0.90332 0.00047 0.06303 0.05900 0.12131 -0.78201 D16 1.09452 0.00083 0.06721 0.06935 0.13695 1.23147 D17 -0.62241 -0.00020 -0.09240 -0.03353 -0.12538 -0.74779 D18 1.50952 -0.00051 -0.10131 -0.04001 -0.14156 1.36796 D19 -2.75959 -0.00016 -0.09364 -0.02804 -0.12121 -2.88080 D20 -2.75433 0.00011 -0.09319 -0.04243 -0.13488 -2.88921 D21 -0.62241 -0.00021 -0.10210 -0.04891 -0.15105 -0.77347 D22 1.39167 0.00014 -0.09443 -0.03694 -0.13071 1.26096 D23 1.51690 -0.00021 -0.09745 -0.05000 -0.14766 1.36924 D24 -2.63436 -0.00053 -0.10635 -0.05649 -0.16383 -2.79820 D25 -0.62028 -0.00018 -0.09869 -0.04452 -0.14349 -0.76377 D26 0.99127 -0.00056 0.04243 0.01697 0.05805 1.04933 D27 3.12868 -0.00061 0.04166 0.01001 0.05080 -3.10371 D28 -1.12840 -0.00010 0.05042 0.01847 0.06841 -1.06000 D29 -1.14339 0.00025 0.04983 0.02661 0.07614 -1.06725 D30 0.99401 0.00019 0.04906 0.01965 0.06889 1.06290 D31 3.02012 0.00071 0.05782 0.02811 0.08650 3.10661 D32 3.12687 -0.00041 0.04179 0.01261 0.05335 -3.10296 D33 -1.01891 -0.00046 0.04101 0.00565 0.04610 -0.97281 D34 1.00719 0.00005 0.04978 0.01410 0.06371 1.07090 D35 -0.83328 -0.00021 0.03070 -0.01935 0.01165 -0.82162 D36 -2.97835 0.00027 0.02990 -0.01726 0.01295 -2.96540 D37 1.27725 0.00001 0.02534 -0.01751 0.00790 1.28515 D38 -2.96934 -0.00025 0.03178 -0.01489 0.01703 -2.95231 D39 1.16877 0.00023 0.03098 -0.01280 0.01833 1.18710 D40 -0.85881 -0.00003 0.02642 -0.01304 0.01327 -0.84554 D41 1.28816 -0.00050 0.02312 -0.02188 0.00103 1.28919 D42 -0.85692 -0.00002 0.02232 -0.01978 0.00233 -0.85459 D43 -2.88451 -0.00028 0.01776 -0.02003 -0.00272 -2.88723 Item Value Threshold Converged? Maximum Force 0.004331 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.228131 0.001800 NO RMS Displacement 0.058528 0.001200 NO Predicted change in Energy=-4.586212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938461 0.688415 0.038991 2 6 0 0.393597 0.683205 -0.063397 3 6 0 1.227425 1.930735 -0.124134 4 6 0 0.446697 3.187620 0.294272 5 6 0 -0.962048 3.188586 -0.315271 6 6 0 -1.751825 1.952672 0.159057 7 1 0 -1.516351 -0.233010 0.051930 8 1 0 0.957963 -0.244907 -0.137947 9 1 0 2.121611 1.820052 0.521459 10 1 0 0.373368 3.230285 1.397979 11 1 0 -1.498343 4.113972 -0.039385 12 1 0 -2.691609 1.860213 -0.418401 13 1 0 -0.891357 3.182403 -1.419666 14 1 0 0.997006 4.094636 -0.015467 15 1 0 1.612403 2.046698 -1.159222 16 1 0 -2.051650 2.084171 1.219672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335997 0.000000 3 C 2.502205 1.501762 0.000000 4 C 2.868772 2.530383 1.537647 0.000000 5 C 2.525255 2.859746 2.532295 1.534962 0.000000 6 C 1.508086 2.502772 2.992759 2.525248 1.541498 7 H 1.087726 2.121474 3.498728 3.951328 3.485600 8 H 2.121043 1.088788 2.192309 3.497206 3.937863 9 H 3.298093 2.149537 1.108427 2.174210 3.475911 10 H 3.166835 2.936604 2.176022 1.106963 2.172625 11 H 3.471894 3.917930 3.493354 2.180055 1.104566 12 H 2.157740 3.321125 3.930699 3.481218 2.183252 13 H 2.889614 3.120346 2.781063 2.174396 1.106672 14 H 3.918078 3.464717 2.178846 1.105195 2.179152 15 H 3.128507 2.132003 1.110433 2.184769 2.940061 16 H 2.140405 3.096483 3.547068 2.883696 2.182433 6 7 8 9 10 6 C 0.000000 7 H 2.200939 0.000000 8 H 3.501502 2.481618 0.000000 9 H 3.892612 4.203604 2.460274 0.000000 10 H 2.771943 4.168609 3.844188 2.411099 0.000000 11 H 2.185143 4.347978 5.004297 4.322116 2.519964 12 H 1.106888 2.446226 4.222507 4.904287 3.817121 13 H 2.178304 3.771108 4.099908 3.834311 3.088842 14 H 3.489203 5.005000 4.341447 2.593600 1.770270 15 H 3.614517 4.056238 2.592827 1.770692 3.078208 16 H 1.109996 2.649433 4.040484 4.239501 2.688138 11 12 13 14 15 11 H 0.000000 12 H 2.578171 0.000000 13 H 1.772408 2.447779 0.000000 14 H 2.495539 4.331383 2.523858 0.000000 15 H 3.899282 4.371283 2.761607 2.425065 0.000000 16 H 2.451829 1.772847 3.085206 3.855106 4.368733 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 0.666430 1.310822 0.034047 2 6 0 -0.667113 1.306465 -0.046771 3 6 0 -1.492575 0.052977 -0.098447 4 6 0 -0.695908 -1.199488 0.302814 5 6 0 0.702750 -1.187874 -0.329426 6 6 0 1.490951 0.052251 0.136456 7 1 0 1.237629 2.236474 0.040913 8 1 0 -1.239456 2.230600 -0.108889 9 1 0 -2.376981 0.154783 0.561909 10 1 0 -0.604400 -1.245393 1.405033 11 1 0 1.250266 -2.110183 -0.065535 12 1 0 2.420551 0.153686 -0.455790 13 1 0 0.614140 -1.178428 -1.432505 14 1 0 -1.244443 -2.109509 -0.001205 15 1 0 -1.893398 -0.062298 -1.127580 16 1 0 1.808877 -0.080650 1.191611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7027855 4.5365867 2.5438197 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3929708944 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 0.003564 0.000139 -0.021963 Ang= 2.55 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) = -0.607715305790E-02 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003396819 0.003765558 0.000529717 2 6 0.001111191 0.000443770 -0.000955087 3 6 -0.000311766 -0.000314017 0.001163294 4 6 0.000212600 0.000382475 -0.001004776 5 6 -0.001017298 -0.002215828 0.001422232 6 6 0.003803632 -0.001357574 -0.001619775 7 1 -0.000102019 0.000088157 0.000541954 8 1 -0.000119730 -0.000096616 0.000168170 9 1 0.000000928 -0.000174223 -0.000168875 10 1 0.000098309 -0.000154252 -0.000063886 11 1 -0.000103296 -0.000330741 -0.000089829 12 1 0.000405444 0.000013999 0.000026973 13 1 -0.000181929 0.000034091 0.000133445 14 1 -0.000027564 -0.000096185 0.000098508 15 1 -0.000326526 0.000364721 0.000120778 16 1 -0.000045158 -0.000353335 -0.000302845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803632 RMS 0.001111423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004635134 RMS 0.000618680 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.65D-04 DEPred=-4.59D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 4.0363D+00 1.7341D+00 Trust test= 7.96D-01 RLast= 5.78D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00212 0.00480 0.01913 0.01965 Eigenvalues --- 0.03108 0.03214 0.03428 0.03590 0.03683 Eigenvalues --- 0.03904 0.04078 0.05299 0.08729 0.10023 Eigenvalues --- 0.10106 0.10488 0.10527 0.10816 0.10936 Eigenvalues --- 0.11065 0.12307 0.13533 0.14262 0.14655 Eigenvalues --- 0.16782 0.25986 0.27101 0.29075 0.29122 Eigenvalues --- 0.29148 0.29229 0.29832 0.30746 0.31361 Eigenvalues --- 0.32072 0.57754 0.59033 0.66496 0.69534 Eigenvalues --- 1.01575 2.23400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.29095701D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93456 0.06544 Iteration 1 RMS(Cart)= 0.02212167 RMS(Int)= 0.00028068 Iteration 2 RMS(Cart)= 0.00034692 RMS(Int)= 0.00007706 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52467 0.00079 0.00039 -0.00305 -0.00262 2.52205 R2 2.84987 -0.00464 -0.00017 -0.00740 -0.00764 2.84223 R3 2.05551 -0.00001 -0.00011 0.00079 0.00068 2.05619 R4 2.83792 -0.00056 0.00015 -0.00424 -0.00397 2.83395 R5 2.05751 0.00001 -0.00001 -0.00024 -0.00025 2.05726 R6 2.90573 -0.00069 -0.00044 0.00115 0.00079 2.90652 R7 2.09462 -0.00008 0.00040 -0.00195 -0.00155 2.09307 R8 2.09841 -0.00019 0.00013 -0.00054 -0.00041 2.09800 R9 2.90066 -0.00026 -0.00083 0.00506 0.00419 2.90485 R10 2.09186 -0.00008 0.00025 -0.00076 -0.00051 2.09135 R11 2.08852 -0.00012 0.00033 -0.00215 -0.00182 2.08669 R12 2.91301 -0.00269 -0.00094 0.00135 0.00031 2.91332 R13 2.08733 -0.00025 0.00033 -0.00174 -0.00141 2.08592 R14 2.09131 -0.00014 0.00037 -0.00098 -0.00061 2.09069 R15 2.09171 -0.00036 0.00022 -0.00017 0.00005 2.09176 R16 2.09759 -0.00032 0.00022 -0.00072 -0.00050 2.09709 A1 2.14971 0.00018 -0.00028 0.00428 0.00383 2.15354 A2 2.12624 0.00010 -0.00004 -0.00205 -0.00200 2.12425 A3 2.00718 -0.00027 0.00032 -0.00226 -0.00185 2.00532 A4 2.15730 -0.00034 0.00021 -0.00010 0.00012 2.15742 A5 2.12397 -0.00001 0.00016 -0.00255 -0.00241 2.12156 A6 2.00154 0.00035 -0.00035 0.00286 0.00249 2.00403 A7 1.96721 -0.00039 0.00115 0.00217 0.00344 1.97065 A8 1.91921 0.00015 -0.00078 -0.00062 -0.00141 1.91780 A9 1.89330 0.00019 0.00025 -0.00109 -0.00089 1.89241 A10 1.91000 0.00027 -0.00056 0.00303 0.00241 1.91242 A11 1.92230 -0.00020 0.00043 -0.00758 -0.00715 1.91515 A12 1.84800 0.00001 -0.00063 0.00413 0.00353 1.85153 A13 1.93740 -0.00036 0.00140 0.00478 0.00612 1.94352 A14 1.91394 -0.00010 0.00021 -0.00770 -0.00745 1.90649 A15 1.91958 0.00020 -0.00031 0.00068 0.00038 1.91996 A16 1.91253 0.00005 -0.00001 -0.00370 -0.00371 1.90881 A17 1.92322 0.00027 -0.00036 -0.00040 -0.00072 1.92250 A18 1.85541 -0.00005 -0.00105 0.00627 0.00521 1.86062 A19 1.92572 0.00026 0.00130 0.00969 0.01063 1.93635 A20 1.92511 0.00003 -0.00035 -0.00153 -0.00175 1.92336 A21 1.91523 0.00006 -0.00007 -0.00414 -0.00409 1.91114 A22 1.92420 -0.00020 -0.00013 -0.00203 -0.00207 1.92213 A23 1.91274 -0.00017 -0.00010 -0.00566 -0.00562 1.90712 A24 1.85975 0.00001 -0.00075 0.00327 0.00245 1.86220 A25 1.95121 0.00082 -0.00024 0.01290 0.01232 1.96354 A26 1.92448 -0.00034 0.00018 -0.00655 -0.00624 1.91823 A27 1.89765 -0.00037 0.00022 -0.00217 -0.00189 1.89577 A28 1.91924 -0.00018 0.00003 -0.00306 -0.00289 1.91635 A29 1.91498 -0.00008 0.00019 -0.00235 -0.00211 1.91287 A30 1.85360 0.00011 -0.00038 0.00057 0.00013 1.85373 D1 -0.04280 0.00030 0.00388 0.01062 0.01446 -0.02834 D2 3.12968 0.00020 0.00288 0.00175 0.00464 3.13432 D3 3.11030 0.00025 0.00229 0.01405 0.01627 3.12657 D4 -0.00041 0.00015 0.00128 0.00517 0.00645 0.00604 D5 0.33333 -0.00020 0.00070 -0.04142 -0.04079 0.29254 D6 2.47413 -0.00011 0.00070 -0.04105 -0.04041 2.43372 D7 -1.78349 -0.00039 0.00047 -0.04527 -0.04479 -1.82828 D8 -2.81905 -0.00015 0.00220 -0.04464 -0.04249 -2.86154 D9 -0.67825 -0.00006 0.00220 -0.04426 -0.04211 -0.72036 D10 1.34731 -0.00034 0.00197 -0.04848 -0.04649 1.30083 D11 0.25223 -0.00005 -0.00839 0.01294 0.00458 0.25681 D12 2.38849 0.00012 -0.00888 0.01791 0.00907 2.39756 D13 -1.88120 0.00033 -0.00991 0.02190 0.01202 -1.86919 D14 -2.91827 0.00004 -0.00744 0.02117 0.01372 -2.90455 D15 -0.78201 0.00022 -0.00794 0.02613 0.01821 -0.76380 D16 1.23147 0.00042 -0.00896 0.03013 0.02116 1.25263 D17 -0.74779 0.00036 0.00820 -0.00181 0.00648 -0.74130 D18 1.36796 0.00012 0.00926 -0.00847 0.00083 1.36879 D19 -2.88080 0.00012 0.00793 -0.00498 0.00300 -2.87780 D20 -2.88921 0.00025 0.00883 -0.00470 0.00416 -2.88506 D21 -0.77347 0.00001 0.00988 -0.01136 -0.00150 -0.77496 D22 1.26096 0.00001 0.00855 -0.00787 0.00067 1.26163 D23 1.36924 0.00020 0.00966 -0.00712 0.00259 1.37184 D24 -2.79820 -0.00004 0.01072 -0.01378 -0.00306 -2.80126 D25 -0.76377 -0.00005 0.00939 -0.01029 -0.00089 -0.76466 D26 1.04933 -0.00020 -0.00380 -0.03231 -0.03612 1.01321 D27 -3.10371 -0.00026 -0.00332 -0.02940 -0.03276 -3.13647 D28 -1.06000 -0.00020 -0.00448 -0.02880 -0.03324 -1.09324 D29 -1.06725 0.00012 -0.00498 -0.02330 -0.02827 -1.09552 D30 1.06290 0.00006 -0.00451 -0.02040 -0.02492 1.03799 D31 3.10661 0.00012 -0.00566 -0.01979 -0.02540 3.08121 D32 -3.10296 -0.00001 -0.00349 -0.02849 -0.03198 -3.13495 D33 -0.97281 -0.00006 -0.00302 -0.02559 -0.02863 -1.00144 D34 1.07090 0.00000 -0.00417 -0.02498 -0.02911 1.04179 D35 -0.82162 -0.00006 -0.00076 0.04988 0.04918 -0.77244 D36 -2.96540 -0.00006 -0.00085 0.05153 0.05073 -2.91468 D37 1.28515 -0.00004 -0.00052 0.05399 0.05346 1.33861 D38 -2.95231 -0.00014 -0.00111 0.04669 0.04565 -2.90666 D39 1.18710 -0.00014 -0.00120 0.04834 0.04719 1.23429 D40 -0.84554 -0.00011 -0.00087 0.05080 0.04993 -0.79561 D41 1.28919 0.00007 -0.00007 0.04727 0.04720 1.33639 D42 -0.85459 0.00007 -0.00015 0.04891 0.04875 -0.80585 D43 -2.88723 0.00010 0.00018 0.05137 0.05148 -2.83575 Item Value Threshold Converged? Maximum Force 0.004635 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.089472 0.001800 NO RMS Displacement 0.022098 0.001200 NO Predicted change in Energy=-7.103707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935636 0.688752 0.048371 2 6 0 0.394813 0.682384 -0.056779 3 6 0 1.227881 1.927333 -0.128032 4 6 0 0.454572 3.189887 0.288609 5 6 0 -0.965009 3.196896 -0.301014 6 6 0 -1.752411 1.948132 0.143175 7 1 0 -1.510963 -0.234109 0.083903 8 1 0 0.957133 -0.247868 -0.116797 9 1 0 2.127077 1.815833 0.508995 10 1 0 0.393553 3.232253 1.392808 11 1 0 -1.500380 4.112354 0.005145 12 1 0 -2.671359 1.848097 -0.465748 13 1 0 -0.906019 3.217547 -1.405595 14 1 0 1.004088 4.092446 -0.031934 15 1 0 1.599809 2.041684 -1.167825 16 1 0 -2.088722 2.074124 1.193187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334613 0.000000 3 C 2.499202 1.499659 0.000000 4 C 2.871597 2.531884 1.538063 0.000000 5 C 2.532533 2.869065 2.539780 1.537178 0.000000 6 C 1.504044 2.500534 2.992679 2.536510 1.541661 7 H 1.088088 2.119370 3.495427 3.953350 3.495429 8 H 2.118280 1.088657 2.192015 3.497868 3.949046 9 H 3.295860 2.146053 1.107605 2.175745 3.482018 10 H 3.169172 2.933110 2.170685 1.106696 2.171630 11 H 3.470138 3.919220 3.497922 2.180168 1.103820 12 H 2.149682 3.305684 3.914639 3.484379 2.181290 13 H 2.917139 3.152541 2.801848 2.173085 1.106348 14 H 3.918432 3.464152 2.178768 1.104231 2.179852 15 H 3.120583 2.129351 1.110214 2.179710 2.943496 16 H 2.135291 3.109228 3.573097 2.920879 2.180822 6 7 8 9 10 6 C 0.000000 7 H 2.196357 0.000000 8 H 3.497375 2.476281 0.000000 9 H 3.898943 4.197415 2.453415 0.000000 10 H 2.795660 4.166062 3.835071 2.406757 0.000000 11 H 2.183215 4.347189 5.006573 4.322767 2.507423 12 H 1.106914 2.446266 4.204852 4.896544 3.842369 13 H 2.174047 3.807688 4.140221 3.850990 3.085477 14 H 3.496717 5.005793 4.341397 2.595511 1.772731 15 H 3.600674 4.052524 2.599950 1.772215 3.070725 16 H 1.109732 2.625311 4.047831 4.278761 2.746416 11 12 13 14 15 11 H 0.000000 12 H 2.592256 0.000000 13 H 1.773170 2.423866 0.000000 14 H 2.504821 4.328302 2.510160 0.000000 15 H 3.908286 4.332812 2.778194 2.418833 0.000000 16 H 2.431455 1.772743 3.075690 3.891017 4.379576 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 0.660860 1.312726 0.039529 2 6 0 -0.671014 1.305421 -0.045602 3 6 0 -1.492207 0.051977 -0.104769 4 6 0 -0.699771 -1.202635 0.299744 5 6 0 0.710780 -1.194911 -0.311159 6 6 0 1.491883 0.061800 0.121589 7 1 0 1.227130 2.241452 0.066738 8 1 0 -1.243715 2.229848 -0.096826 9 1 0 -2.382821 0.154087 0.545746 10 1 0 -0.621720 -1.244596 1.402886 11 1 0 1.260085 -2.104873 -0.013413 12 1 0 2.400491 0.171413 -0.501046 13 1 0 0.635401 -1.215942 -1.414735 14 1 0 -1.244729 -2.110736 -0.012824 15 1 0 -1.878533 -0.065983 -1.138893 16 1 0 1.845225 -0.060938 1.166381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6955406 4.5364912 2.5350680 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3573475839 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001315 0.000623 -0.001368 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612090923659E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003730931 0.002214144 0.000211987 2 6 0.002058174 -0.000367036 -0.000224216 3 6 -0.000377868 0.000978009 -0.000492160 4 6 -0.001616254 -0.001048693 0.000078524 5 6 0.000792169 -0.003271926 0.000594330 6 6 0.002774684 0.000497662 -0.000385165 7 1 -0.000227985 -0.000068740 0.000203405 8 1 0.000220717 -0.000161459 0.000068380 9 1 0.000321034 0.000121761 0.000002234 10 1 0.000024115 0.000388390 0.000227884 11 1 -0.000143714 -0.000003935 -0.000090672 12 1 -0.000099263 0.000323289 -0.000041887 13 1 -0.000071633 0.000315192 -0.000170176 14 1 0.000027305 0.000153074 0.000121161 15 1 0.000243248 0.000119182 -0.000166254 16 1 -0.000193797 -0.000188915 0.000062624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003730931 RMS 0.001011635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002620367 RMS 0.000539367 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.38D-05 DEPred=-7.10D-05 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 4.0363D+00 6.2765D-01 Trust test= 6.16D-01 RLast= 2.09D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00296 0.00445 0.01868 0.01964 Eigenvalues --- 0.03054 0.03212 0.03432 0.03661 0.03682 Eigenvalues --- 0.03992 0.04329 0.05546 0.08824 0.10009 Eigenvalues --- 0.10111 0.10416 0.10548 0.10727 0.10917 Eigenvalues --- 0.11096 0.12270 0.13538 0.14470 0.14809 Eigenvalues --- 0.16743 0.25966 0.27044 0.29083 0.29110 Eigenvalues --- 0.29144 0.29229 0.29641 0.30733 0.31344 Eigenvalues --- 0.32072 0.50532 0.59013 0.66194 0.69521 Eigenvalues --- 1.03082 2.14421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.38115243D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73147 0.24455 0.02398 Iteration 1 RMS(Cart)= 0.01029720 RMS(Int)= 0.00005464 Iteration 2 RMS(Cart)= 0.00006997 RMS(Int)= 0.00001373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52205 0.00246 0.00084 0.00120 0.00205 2.52410 R2 2.84223 -0.00242 0.00199 -0.00475 -0.00276 2.83947 R3 2.05619 0.00019 -0.00022 0.00008 -0.00014 2.05605 R4 2.83395 0.00033 0.00112 -0.00020 0.00092 2.83487 R5 2.05726 0.00025 0.00006 -0.00024 -0.00017 2.05709 R6 2.90652 -0.00062 -0.00037 0.00134 0.00097 2.90748 R7 2.09307 0.00025 0.00056 -0.00034 0.00023 2.09330 R8 2.09800 0.00025 0.00016 -0.00085 -0.00069 2.09731 R9 2.90485 -0.00145 -0.00143 0.00116 -0.00028 2.90457 R10 2.09135 0.00024 0.00023 -0.00091 -0.00068 2.09067 R11 2.08669 0.00010 0.00061 -0.00062 -0.00001 2.08669 R12 2.91332 -0.00262 -0.00043 -0.00123 -0.00165 2.91167 R13 2.08592 0.00004 0.00050 -0.00050 0.00000 2.08592 R14 2.09069 0.00017 0.00030 -0.00038 -0.00008 2.09061 R15 2.09176 0.00008 0.00007 -0.00025 -0.00018 2.09158 R16 2.09709 0.00010 0.00021 -0.00026 -0.00005 2.09704 A1 2.15354 -0.00018 -0.00113 0.00021 -0.00087 2.15267 A2 2.12425 0.00027 0.00052 -0.00090 -0.00040 2.12385 A3 2.00532 -0.00009 0.00062 0.00070 0.00130 2.00662 A4 2.15742 -0.00064 0.00005 -0.00045 -0.00037 2.15706 A5 2.12156 0.00042 0.00071 -0.00029 0.00040 2.12196 A6 2.00403 0.00022 -0.00080 0.00086 0.00004 2.00407 A7 1.97065 -0.00053 -0.00050 -0.00114 -0.00160 1.96905 A8 1.91780 0.00029 0.00009 -0.00138 -0.00130 1.91651 A9 1.89241 0.00023 0.00033 0.00278 0.00311 1.89552 A10 1.91242 0.00003 -0.00086 0.00054 -0.00033 1.91209 A11 1.91515 0.00017 0.00208 -0.00158 0.00050 1.91565 A12 1.85153 -0.00017 -0.00118 0.00091 -0.00027 1.85126 A13 1.94352 0.00007 -0.00113 -0.00531 -0.00641 1.93711 A14 1.90649 0.00034 0.00208 0.00139 0.00347 1.90996 A15 1.91996 -0.00020 -0.00021 0.00033 0.00010 1.92006 A16 1.90881 -0.00007 0.00099 0.00176 0.00276 1.91157 A17 1.92250 -0.00002 0.00006 0.00088 0.00093 1.92343 A18 1.86062 -0.00013 -0.00178 0.00126 -0.00052 1.86009 A19 1.93635 0.00067 -0.00238 -0.00247 -0.00481 1.93154 A20 1.92336 -0.00027 0.00034 0.00105 0.00138 1.92474 A21 1.91114 -0.00004 0.00107 0.00033 0.00139 1.91253 A22 1.92213 -0.00051 0.00051 -0.00008 0.00041 1.92254 A23 1.90712 0.00013 0.00147 0.00104 0.00251 1.90962 A24 1.86220 -0.00001 -0.00093 0.00026 -0.00067 1.86153 A25 1.96354 0.00035 -0.00340 -0.00073 -0.00408 1.95946 A26 1.91823 -0.00001 0.00174 0.00062 0.00235 1.92058 A27 1.89577 -0.00009 0.00059 0.00017 0.00074 1.89651 A28 1.91635 -0.00027 0.00079 -0.00014 0.00062 1.91698 A29 1.91287 0.00002 0.00063 0.00054 0.00117 1.91404 A30 1.85373 -0.00002 -0.00017 -0.00043 -0.00060 1.85313 D1 -0.02834 -0.00002 -0.00246 0.01533 0.01289 -0.01545 D2 3.13432 0.00002 -0.00019 0.00800 0.00782 -3.14105 D3 3.12657 -0.00006 -0.00353 0.01337 0.00986 3.13642 D4 0.00604 -0.00002 -0.00126 0.00604 0.00479 0.01082 D5 0.29254 -0.00009 0.01121 -0.00809 0.00313 0.29567 D6 2.43372 -0.00019 0.01111 -0.00833 0.00279 2.43650 D7 -1.82828 -0.00027 0.01220 -0.00841 0.00379 -1.82449 D8 -2.86154 -0.00004 0.01221 -0.00626 0.00597 -2.85557 D9 -0.72036 -0.00015 0.01211 -0.00650 0.00563 -0.71474 D10 1.30083 -0.00023 0.01320 -0.00658 0.00663 1.30745 D11 0.25681 0.00014 -0.00430 -0.00693 -0.01123 0.24559 D12 2.39756 0.00002 -0.00569 -0.00804 -0.01372 2.38385 D13 -1.86919 0.00011 -0.00686 -0.00614 -0.01300 -1.88219 D14 -2.90455 0.00011 -0.00641 -0.00006 -0.00646 -2.91102 D15 -0.76380 -0.00001 -0.00780 -0.00117 -0.00896 -0.77276 D16 1.25263 0.00007 -0.00897 0.00072 -0.00824 1.24439 D17 -0.74130 -0.00011 0.00127 -0.00570 -0.00443 -0.74574 D18 1.36879 0.00008 0.00317 -0.00597 -0.00280 1.36599 D19 -2.87780 0.00001 0.00210 -0.00345 -0.00135 -2.87915 D20 -2.88506 -0.00013 0.00212 -0.00353 -0.00141 -2.88647 D21 -0.77496 0.00005 0.00402 -0.00380 0.00022 -0.77474 D22 1.26163 -0.00001 0.00295 -0.00128 0.00167 1.26330 D23 1.37184 -0.00005 0.00284 -0.00404 -0.00119 1.37065 D24 -2.80126 0.00014 0.00475 -0.00431 0.00044 -2.80081 D25 -0.76466 0.00007 0.00368 -0.00178 0.00190 -0.76277 D26 1.01321 0.00067 0.00831 0.01196 0.02027 1.03348 D27 -3.13647 0.00030 0.00758 0.01091 0.01849 -3.11798 D28 -1.09324 0.00010 0.00729 0.01202 0.01931 -1.07393 D29 -1.09552 0.00024 0.00577 0.01245 0.01823 -1.07729 D30 1.03799 -0.00013 0.00504 0.01140 0.01644 1.05443 D31 3.08121 -0.00033 0.00475 0.01252 0.01726 3.09848 D32 -3.13495 0.00045 0.00731 0.00937 0.01669 -3.11825 D33 -1.00144 0.00008 0.00658 0.00832 0.01491 -0.98653 D34 1.04179 -0.00012 0.00629 0.00944 0.01573 1.05752 D35 -0.77244 -0.00039 -0.01349 -0.00622 -0.01971 -0.79215 D36 -2.91468 -0.00043 -0.01393 -0.00641 -0.02035 -2.93502 D37 1.33861 -0.00026 -0.01455 -0.00612 -0.02066 1.31795 D38 -2.90666 -0.00015 -0.01267 -0.00583 -0.01850 -2.92516 D39 1.23429 -0.00019 -0.01311 -0.00602 -0.01913 1.21516 D40 -0.79561 -0.00003 -0.01373 -0.00572 -0.01945 -0.81506 D41 1.33639 0.00007 -0.01270 -0.00670 -0.01940 1.31699 D42 -0.80585 0.00004 -0.01315 -0.00689 -0.02004 -0.82588 D43 -2.83575 0.00020 -0.01376 -0.00660 -0.02035 -2.85610 Item Value Threshold Converged? Maximum Force 0.002620 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.043651 0.001800 NO RMS Displacement 0.010319 0.001200 NO Predicted change in Energy=-2.565356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937153 0.690705 0.049796 2 6 0 0.393563 0.683996 -0.065234 3 6 0 1.227453 1.929426 -0.128269 4 6 0 0.451456 3.189083 0.293992 5 6 0 -0.962685 3.192227 -0.308219 6 6 0 -1.751149 1.949823 0.148709 7 1 0 -1.512165 -0.232156 0.087995 8 1 0 0.954999 -0.245974 -0.135366 9 1 0 2.123681 1.813913 0.512422 10 1 0 0.383459 3.226823 1.397589 11 1 0 -1.500075 4.111669 -0.017954 12 1 0 -2.676683 1.851180 -0.450207 13 1 0 -0.895392 3.199435 -1.412450 14 1 0 1.001217 4.094176 -0.018879 15 1 0 1.604542 2.050982 -1.164990 16 1 0 -2.076641 2.080438 1.201536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335696 0.000000 3 C 2.500331 1.500147 0.000000 4 C 2.868756 2.531374 1.538575 0.000000 5 C 2.527140 2.861760 2.534512 1.537031 0.000000 6 C 1.502581 2.499576 2.991522 2.531470 1.540787 7 H 1.088012 2.120050 3.496386 3.950078 3.490746 8 H 2.119409 1.088565 2.192407 3.498217 3.940636 9 H 3.293072 2.145625 1.107725 2.176038 3.478341 10 H 3.161085 2.933586 2.173433 1.106334 2.173265 11 H 3.467631 3.916254 3.494819 2.181043 1.103819 12 H 2.150039 3.307103 3.918168 3.482682 2.180907 13 H 2.904072 3.131107 2.787205 2.173948 1.106303 14 H 3.917347 3.464206 2.179287 1.104228 2.180400 15 H 3.128302 2.131803 1.109848 2.180254 2.937201 16 H 2.134548 3.107517 3.564859 2.905856 2.180901 6 7 8 9 10 6 C 0.000000 7 H 2.195867 0.000000 8 H 3.496493 2.477293 0.000000 9 H 3.894235 4.193556 2.455317 0.000000 10 H 2.783340 4.156076 3.838872 2.410023 0.000000 11 H 2.182749 4.345134 5.003022 4.323493 2.516827 12 H 1.106817 2.446641 4.205508 4.896074 3.830303 13 H 2.175103 3.795730 4.114090 3.839220 3.087480 14 H 3.493115 5.004564 4.341959 2.596499 1.772091 15 H 3.605094 4.061595 2.599623 1.771840 3.072533 16 H 1.109707 2.628060 4.048499 4.264812 2.721163 11 12 13 14 15 11 H 0.000000 12 H 2.584775 0.000000 13 H 1.772690 2.432428 0.000000 14 H 2.501354 4.329437 2.517881 0.000000 15 H 3.898817 4.345081 2.762219 2.419135 0.000000 16 H 2.438336 1.772249 3.079030 3.875276 4.376348 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 0.677987 1.302835 0.042018 2 6 0 -0.654435 1.312099 -0.050970 3 6 0 -1.491495 0.068258 -0.102286 4 6 0 -0.710889 -1.193490 0.304968 5 6 0 0.693090 -1.198114 -0.320560 6 6 0 1.491240 0.042109 0.125341 7 1 0 1.255213 2.224609 0.072245 8 1 0 -1.215279 2.243181 -0.110245 9 1 0 -2.376793 0.184267 0.553338 10 1 0 -0.624714 -1.233233 1.407225 11 1 0 1.233551 -2.119001 -0.040767 12 1 0 2.406916 0.140133 -0.488639 13 1 0 0.607527 -1.203321 -1.423538 14 1 0 -1.267379 -2.097073 -0.000280 15 1 0 -1.885900 -0.050862 -1.132828 16 1 0 1.833866 -0.090877 1.172418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7034298 4.5380370 2.5419721 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4071933174 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000450 -0.000588 0.006034 Ang= -0.70 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) = -0.614817908200E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002051824 0.001207638 -0.000224347 2 6 0.001099727 -0.000215510 0.000111126 3 6 -0.000374030 0.000874270 0.000063327 4 6 -0.001195038 -0.001017382 -0.000869277 5 6 0.000546577 -0.002296054 0.001161478 6 6 0.002098086 0.000769164 -0.000367867 7 1 -0.000208504 -0.000110390 0.000084297 8 1 0.000164532 -0.000137775 0.000138476 9 1 0.000327100 0.000092155 -0.000034396 10 1 0.000007417 0.000238839 0.000210455 11 1 -0.000112651 0.000044689 -0.000062539 12 1 -0.000127015 0.000200206 -0.000102098 13 1 -0.000090395 0.000249332 -0.000144422 14 1 0.000034071 0.000148897 0.000134928 15 1 0.000148787 0.000043201 -0.000222540 16 1 -0.000266838 -0.000091279 0.000123398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296054 RMS 0.000705556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002052554 RMS 0.000371551 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.73D-05 DEPred=-2.57D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.74D-02 DXNew= 4.0363D+00 2.6224D-01 Trust test= 1.06D+00 RLast= 8.74D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00301 0.00639 0.01838 0.01963 Eigenvalues --- 0.03156 0.03210 0.03447 0.03668 0.03679 Eigenvalues --- 0.04031 0.04278 0.05377 0.08731 0.09953 Eigenvalues --- 0.10088 0.10206 0.10529 0.10652 0.10915 Eigenvalues --- 0.11103 0.12357 0.13530 0.14330 0.14951 Eigenvalues --- 0.16635 0.25863 0.26890 0.29057 0.29092 Eigenvalues --- 0.29136 0.29225 0.29325 0.30712 0.31331 Eigenvalues --- 0.32592 0.41894 0.59074 0.65900 0.69567 Eigenvalues --- 1.02391 1.76903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.14323905D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07547 -0.07130 0.02244 -0.02660 Iteration 1 RMS(Cart)= 0.00315811 RMS(Int)= 0.00001811 Iteration 2 RMS(Cart)= 0.00000923 RMS(Int)= 0.00001676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52410 0.00141 -0.00001 0.00089 0.00087 2.52497 R2 2.83947 -0.00126 -0.00017 -0.00300 -0.00315 2.83631 R3 2.05605 0.00021 0.00004 0.00025 0.00029 2.05633 R4 2.83487 0.00028 -0.00001 -0.00022 -0.00023 2.83463 R5 2.05709 0.00019 -0.00001 0.00003 0.00002 2.05711 R6 2.90748 -0.00066 0.00025 0.00043 0.00067 2.90815 R7 2.09330 0.00024 -0.00015 0.00015 0.00000 2.09330 R8 2.09731 0.00026 -0.00011 0.00009 -0.00002 2.09729 R9 2.90457 -0.00132 0.00033 0.00022 0.00056 2.90512 R10 2.09067 0.00022 -0.00016 -0.00002 -0.00018 2.09049 R11 2.08669 0.00010 -0.00014 0.00030 0.00016 2.08685 R12 2.91167 -0.00205 0.00026 -0.00158 -0.00131 2.91035 R13 2.08592 0.00008 -0.00014 0.00047 0.00033 2.08625 R14 2.09061 0.00014 -0.00016 0.00030 0.00014 2.09075 R15 2.09158 0.00014 -0.00010 0.00028 0.00017 2.09175 R16 2.09704 0.00018 -0.00009 0.00051 0.00042 2.09746 A1 2.15267 -0.00019 0.00006 0.00047 0.00050 2.15317 A2 2.12385 0.00022 -0.00002 -0.00094 -0.00095 2.12290 A3 2.00662 -0.00004 -0.00004 0.00045 0.00042 2.00704 A4 2.15706 -0.00044 -0.00011 -0.00021 -0.00038 2.15668 A5 2.12196 0.00028 -0.00005 0.00027 0.00025 2.12220 A6 2.00407 0.00016 0.00016 -0.00008 0.00010 2.00418 A7 1.96905 -0.00038 -0.00058 -0.00051 -0.00117 1.96788 A8 1.91651 0.00026 0.00021 0.00082 0.00106 1.91757 A9 1.89552 0.00008 0.00013 0.00028 0.00043 1.89595 A10 1.91209 0.00003 0.00021 0.00013 0.00038 1.91246 A11 1.91565 0.00016 -0.00017 0.00000 -0.00015 1.91550 A12 1.85126 -0.00013 0.00025 -0.00074 -0.00050 1.85076 A13 1.93711 0.00028 -0.00103 -0.00048 -0.00157 1.93555 A14 1.90996 0.00009 0.00015 0.00185 0.00200 1.91196 A15 1.92006 -0.00013 0.00013 -0.00110 -0.00094 1.91912 A16 1.91157 -0.00014 0.00020 0.00075 0.00095 1.91252 A17 1.92343 -0.00006 0.00021 0.00007 0.00031 1.92374 A18 1.86009 -0.00006 0.00041 -0.00109 -0.00068 1.85941 A19 1.93154 0.00050 -0.00085 0.00171 0.00083 1.93237 A20 1.92474 -0.00013 0.00024 -0.00006 0.00018 1.92492 A21 1.91253 -0.00010 0.00011 -0.00034 -0.00022 1.91230 A22 1.92254 -0.00031 0.00008 -0.00147 -0.00137 1.92117 A23 1.90962 0.00003 0.00021 0.00116 0.00137 1.91099 A24 1.86153 -0.00002 0.00026 -0.00109 -0.00083 1.86070 A25 1.95946 0.00025 -0.00016 0.00029 0.00011 1.95957 A26 1.92058 0.00004 0.00008 0.00185 0.00193 1.92252 A27 1.89651 -0.00010 -0.00004 -0.00111 -0.00114 1.89537 A28 1.91698 -0.00023 0.00002 -0.00027 -0.00023 1.91674 A29 1.91404 0.00006 0.00000 0.00023 0.00023 1.91427 A30 1.85313 -0.00003 0.00011 -0.00108 -0.00097 1.85216 D1 -0.01545 -0.00022 -0.00055 -0.00830 -0.00886 -0.02430 D2 -3.14105 -0.00012 -0.00056 -0.00626 -0.00683 3.13531 D3 3.13642 -0.00015 -0.00012 -0.00549 -0.00562 3.13081 D4 0.01082 -0.00005 -0.00013 -0.00345 -0.00359 0.00723 D5 0.29567 0.00004 -0.00022 0.00316 0.00294 0.29861 D6 2.43650 -0.00006 -0.00024 0.00435 0.00411 2.44061 D7 -1.82449 -0.00013 -0.00009 0.00345 0.00335 -1.82114 D8 -2.85557 -0.00003 -0.00062 0.00051 -0.00012 -2.85568 D9 -0.71474 -0.00012 -0.00064 0.00170 0.00105 -0.71368 D10 1.30745 -0.00019 -0.00049 0.00080 0.00030 1.30775 D11 0.24559 0.00014 0.00258 0.00748 0.01006 0.25565 D12 2.38385 0.00010 0.00261 0.00789 0.01050 2.39435 D13 -1.88219 0.00013 0.00310 0.00761 0.01072 -1.87147 D14 -2.91102 0.00005 0.00259 0.00557 0.00816 -2.90286 D15 -0.77276 0.00001 0.00263 0.00598 0.00860 -0.76416 D16 1.24439 0.00004 0.00311 0.00570 0.00882 1.25321 D17 -0.74574 0.00005 -0.00364 -0.00153 -0.00516 -0.75090 D18 1.36599 0.00012 -0.00397 0.00032 -0.00366 1.36233 D19 -2.87915 0.00002 -0.00331 -0.00055 -0.00386 -2.88301 D20 -2.88647 -0.00005 -0.00368 -0.00232 -0.00599 -2.89246 D21 -0.77474 0.00002 -0.00401 -0.00048 -0.00449 -0.77923 D22 1.26330 -0.00008 -0.00335 -0.00134 -0.00469 1.25862 D23 1.37065 0.00000 -0.00401 -0.00151 -0.00551 1.36513 D24 -2.80081 0.00007 -0.00434 0.00034 -0.00401 -2.80482 D25 -0.76277 -0.00002 -0.00368 -0.00053 -0.00421 -0.76698 D26 1.03348 0.00028 0.00292 -0.00209 0.00082 1.03430 D27 -3.11798 0.00014 0.00261 -0.00283 -0.00023 -3.11821 D28 -1.07393 -0.00002 0.00314 -0.00440 -0.00127 -1.07520 D29 -1.07729 0.00007 0.00328 -0.00459 -0.00131 -1.07860 D30 1.05443 -0.00007 0.00297 -0.00533 -0.00236 1.05207 D31 3.09848 -0.00022 0.00350 -0.00690 -0.00339 3.09508 D32 -3.11825 0.00026 0.00255 -0.00375 -0.00122 -3.11947 D33 -0.98653 0.00012 0.00223 -0.00450 -0.00227 -0.98880 D34 1.05752 -0.00003 0.00276 -0.00607 -0.00331 1.05421 D35 -0.79215 -0.00011 -0.00097 0.00143 0.00046 -0.79170 D36 -2.93502 -0.00017 -0.00098 -0.00095 -0.00193 -2.93696 D37 1.31795 -0.00003 -0.00113 0.00037 -0.00076 1.31719 D38 -2.92516 -0.00008 -0.00075 0.00135 0.00060 -2.92456 D39 1.21516 -0.00013 -0.00076 -0.00103 -0.00179 1.21336 D40 -0.81506 0.00001 -0.00091 0.00029 -0.00061 -0.81567 D41 1.31699 0.00011 -0.00124 0.00284 0.00160 1.31859 D42 -0.82588 0.00005 -0.00125 0.00046 -0.00079 -0.82667 D43 -2.85610 0.00019 -0.00139 0.00179 0.00039 -2.85571 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.018453 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-8.683151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937823 0.691563 0.048259 2 6 0 0.393778 0.684102 -0.061746 3 6 0 1.227391 1.929309 -0.129693 4 6 0 0.451781 3.188683 0.295399 5 6 0 -0.962290 3.191498 -0.307729 6 6 0 -1.750969 1.949257 0.146922 7 1 0 -1.512631 -0.231662 0.085036 8 1 0 0.955534 -0.246139 -0.125602 9 1 0 2.127118 1.815201 0.506331 10 1 0 0.384216 3.226886 1.398913 11 1 0 -1.500987 4.109999 -0.016241 12 1 0 -2.676924 1.852656 -0.451844 13 1 0 -0.894127 3.201765 -1.411958 14 1 0 1.001959 4.093674 -0.017332 15 1 0 1.599393 2.050688 -1.168259 16 1 0 -2.076994 2.078266 1.200014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336159 0.000000 3 C 2.500368 1.500023 0.000000 4 C 2.868394 2.530581 1.538927 0.000000 5 C 2.525273 2.861199 2.533677 1.537325 0.000000 6 C 1.500912 2.498820 2.991245 2.531862 1.540092 7 H 1.088163 2.120038 3.496230 3.949927 3.489293 8 H 2.119980 1.088575 2.192373 3.497000 3.940630 9 H 3.296401 2.146290 1.107725 2.176625 3.478696 10 H 3.162265 2.932467 2.175152 1.106240 2.174157 11 H 3.465115 3.915224 3.494614 2.181569 1.103995 12 H 2.150049 3.308611 3.918334 3.483122 2.180193 13 H 2.904352 3.133751 2.786429 2.174098 1.106378 14 H 3.916813 3.463674 2.178972 1.104312 2.180946 15 H 3.124837 2.132002 1.109837 2.180445 2.933288 16 H 2.132416 3.104907 3.565007 2.906210 2.180629 6 7 8 9 10 6 C 0.000000 7 H 2.194776 0.000000 8 H 3.495596 2.477178 0.000000 9 H 3.897012 4.197011 2.453787 0.000000 10 H 2.785468 4.157626 3.835681 2.413973 0.000000 11 H 2.181266 4.342858 5.002239 4.324618 2.517248 12 H 1.106908 2.447080 4.207865 4.898808 3.832021 13 H 2.175560 3.796308 4.118737 3.838008 3.088007 14 H 3.493439 5.004215 4.341412 2.594541 1.771631 15 H 3.600682 4.057654 2.603287 1.771496 3.074162 16 H 1.109927 2.626300 4.044298 4.269070 2.723314 11 12 13 14 15 11 H 0.000000 12 H 2.582282 0.000000 13 H 1.772342 2.433163 0.000000 14 H 2.502999 4.329567 2.517067 0.000000 15 H 3.896186 4.340433 2.757174 2.419783 0.000000 16 H 2.437006 1.771850 3.079581 3.876048 4.373248 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 0.683703 1.299246 0.040570 2 6 0 -0.649414 1.314421 -0.048251 3 6 0 -1.491071 0.074063 -0.104769 4 6 0 -0.715984 -1.190344 0.306096 5 6 0 0.688290 -1.200231 -0.319430 6 6 0 1.491145 0.036813 0.124453 7 1 0 1.264265 2.219141 0.069562 8 1 0 -1.206812 2.247928 -0.101806 9 1 0 -2.379919 0.192276 0.545639 10 1 0 -0.631120 -1.230648 1.408340 11 1 0 1.226314 -2.122222 -0.037886 12 1 0 2.408008 0.129100 -0.488809 13 1 0 0.602541 -1.208391 -1.422450 14 1 0 -1.276199 -2.091716 0.000820 15 1 0 -1.880205 -0.043589 -1.137469 16 1 0 1.833115 -0.095681 1.172041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7065634 4.5377752 2.5427387 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4162921682 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000098 0.000167 0.001966 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615940817823E-02 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001044915 0.000191165 -0.000159365 2 6 0.000692477 -0.000293732 -0.000079548 3 6 -0.000426011 0.001075478 0.000468643 4 6 -0.001145801 -0.001057978 -0.001193224 5 6 0.000697680 -0.001648915 0.001211000 6 6 0.001494170 0.001252283 -0.000310987 7 1 -0.000182592 -0.000119489 0.000133765 8 1 0.000097943 -0.000121813 0.000052711 9 1 0.000263608 0.000091147 -0.000016109 10 1 0.000001593 0.000079610 0.000149210 11 1 -0.000003538 0.000101736 -0.000075595 12 1 -0.000112745 0.000130229 -0.000139378 13 1 -0.000100836 0.000150693 -0.000095023 14 1 -0.000043901 0.000168045 0.000140234 15 1 0.000109763 0.000010772 -0.000231202 16 1 -0.000296894 -0.000009232 0.000144869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648915 RMS 0.000581672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001639170 RMS 0.000304079 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.12D-05 DEPred=-8.68D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 4.0363D+00 9.6658D-02 Trust test= 1.29D+00 RLast= 3.22D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00311 0.00687 0.01855 0.01965 Eigenvalues --- 0.03181 0.03211 0.03447 0.03594 0.03679 Eigenvalues --- 0.03950 0.04397 0.05075 0.08708 0.10046 Eigenvalues --- 0.10081 0.10270 0.10521 0.10623 0.10925 Eigenvalues --- 0.11111 0.12416 0.13542 0.14476 0.14983 Eigenvalues --- 0.16749 0.25819 0.26766 0.29036 0.29107 Eigenvalues --- 0.29140 0.29165 0.29250 0.30812 0.31297 Eigenvalues --- 0.31872 0.43062 0.60025 0.65813 0.69996 Eigenvalues --- 0.99789 1.33142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.34147605D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43612 -0.29966 -0.09286 -0.05417 0.01057 Iteration 1 RMS(Cart)= 0.00393433 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52497 0.00090 0.00061 -0.00004 0.00056 2.52554 R2 2.83631 -0.00021 -0.00211 0.00020 -0.00192 2.83439 R3 2.05633 0.00020 0.00012 0.00024 0.00036 2.05669 R4 2.83463 0.00038 -0.00013 0.00013 0.00001 2.83465 R5 2.05711 0.00015 -0.00003 0.00005 0.00002 2.05713 R6 2.90815 -0.00080 0.00039 -0.00040 -0.00001 2.90815 R7 2.09330 0.00020 0.00003 0.00023 0.00025 2.09355 R8 2.09729 0.00025 -0.00010 0.00034 0.00024 2.09753 R9 2.90512 -0.00151 0.00025 -0.00051 -0.00026 2.90486 R10 2.09049 0.00015 -0.00015 0.00038 0.00023 2.09072 R11 2.08685 0.00008 0.00004 0.00023 0.00027 2.08712 R12 2.91035 -0.00164 -0.00094 -0.00074 -0.00168 2.90867 R13 2.08625 0.00007 0.00014 0.00031 0.00044 2.08669 R14 2.09075 0.00009 0.00008 0.00026 0.00034 2.09109 R15 2.09175 0.00016 0.00009 0.00053 0.00062 2.09238 R16 2.09746 0.00022 0.00019 0.00033 0.00052 2.09798 A1 2.15317 -0.00034 0.00022 0.00020 0.00041 2.15358 A2 2.12290 0.00027 -0.00056 0.00007 -0.00049 2.12241 A3 2.00704 0.00006 0.00033 -0.00026 0.00007 2.00711 A4 2.15668 -0.00044 -0.00018 -0.00060 -0.00077 2.15591 A5 2.12220 0.00024 0.00008 0.00041 0.00049 2.12269 A6 2.00418 0.00020 0.00010 0.00018 0.00028 2.00446 A7 1.96788 -0.00013 -0.00039 -0.00095 -0.00132 1.96656 A8 1.91757 0.00016 0.00010 0.00042 0.00051 1.91808 A9 1.89595 0.00000 0.00061 0.00027 0.00087 1.89682 A10 1.91246 0.00001 0.00013 0.00019 0.00032 1.91278 A11 1.91550 0.00005 -0.00024 0.00068 0.00045 1.91595 A12 1.85076 -0.00008 -0.00020 -0.00059 -0.00079 1.84997 A13 1.93555 0.00039 -0.00107 -0.00034 -0.00141 1.93414 A14 1.91196 -0.00003 0.00106 0.00001 0.00107 1.91304 A15 1.91912 -0.00009 -0.00043 0.00069 0.00026 1.91938 A16 1.91252 -0.00013 0.00063 0.00029 0.00092 1.91344 A17 1.92374 -0.00016 0.00017 0.00010 0.00027 1.92401 A18 1.85941 0.00000 -0.00031 -0.00076 -0.00107 1.85833 A19 1.93237 0.00035 0.00038 0.00000 0.00037 1.93274 A20 1.92492 -0.00011 0.00014 0.00020 0.00034 1.92526 A21 1.91230 -0.00007 -0.00010 0.00001 -0.00008 1.91222 A22 1.92117 -0.00016 -0.00065 0.00044 -0.00022 1.92096 A23 1.91099 0.00001 0.00068 0.00014 0.00082 1.91181 A24 1.86070 -0.00002 -0.00047 -0.00081 -0.00128 1.85942 A25 1.95957 0.00025 -0.00001 0.00119 0.00116 1.96073 A26 1.92252 0.00001 0.00092 -0.00061 0.00032 1.92283 A27 1.89537 -0.00006 -0.00044 0.00039 -0.00005 1.89532 A28 1.91674 -0.00019 -0.00014 -0.00072 -0.00085 1.91589 A29 1.91427 0.00000 0.00020 0.00034 0.00055 1.91482 A30 1.85216 -0.00002 -0.00056 -0.00068 -0.00125 1.85091 D1 -0.02430 -0.00013 -0.00085 0.00062 -0.00023 -0.02453 D2 3.13531 -0.00010 -0.00124 0.00101 -0.00023 3.13508 D3 3.13081 -0.00006 -0.00003 0.00021 0.00018 3.13099 D4 0.00723 -0.00003 -0.00042 0.00060 0.00018 0.00741 D5 0.29861 0.00002 0.00004 -0.00548 -0.00544 0.29317 D6 2.44061 -0.00004 0.00052 -0.00601 -0.00549 2.43512 D7 -1.82114 -0.00010 0.00010 -0.00694 -0.00684 -1.82798 D8 -2.85568 -0.00004 -0.00073 -0.00509 -0.00583 -2.86151 D9 -0.71368 -0.00011 -0.00025 -0.00563 -0.00588 -0.71956 D10 1.30775 -0.00017 -0.00067 -0.00656 -0.00723 1.30052 D11 0.25565 0.00000 0.00170 0.00510 0.00680 0.26245 D12 2.39435 0.00004 0.00167 0.00499 0.00666 2.40101 D13 -1.87147 0.00003 0.00182 0.00467 0.00649 -1.86497 D14 -2.90286 -0.00003 0.00207 0.00474 0.00681 -2.89605 D15 -0.76416 0.00001 0.00204 0.00463 0.00667 -0.75749 D16 1.25321 0.00000 0.00220 0.00431 0.00650 1.25971 D17 -0.75090 0.00003 -0.00125 -0.00568 -0.00692 -0.75782 D18 1.36233 0.00011 -0.00044 -0.00553 -0.00597 1.35636 D19 -2.88301 0.00003 -0.00045 -0.00604 -0.00649 -2.88950 D20 -2.89246 -0.00009 -0.00120 -0.00570 -0.00690 -2.89936 D21 -0.77923 -0.00001 -0.00039 -0.00555 -0.00594 -0.78517 D22 1.25862 -0.00009 -0.00040 -0.00606 -0.00647 1.25215 D23 1.36513 -0.00003 -0.00089 -0.00549 -0.00638 1.35875 D24 -2.80482 0.00005 -0.00009 -0.00534 -0.00543 -2.81025 D25 -0.76698 -0.00003 -0.00010 -0.00585 -0.00595 -0.77293 D26 1.03430 0.00018 0.00093 0.00086 0.00180 1.03610 D27 -3.11821 0.00013 0.00046 0.00154 0.00200 -3.11621 D28 -1.07520 -0.00001 -0.00009 0.00068 0.00059 -1.07461 D29 -1.07860 0.00005 -0.00012 0.00087 0.00075 -1.07784 D30 1.05207 0.00000 -0.00060 0.00156 0.00096 1.05303 D31 3.09508 -0.00014 -0.00115 0.00069 -0.00045 3.09463 D32 -3.11947 0.00022 -0.00021 0.00157 0.00136 -3.11811 D33 -0.98880 0.00017 -0.00069 0.00225 0.00156 -0.98724 D34 1.05421 0.00004 -0.00124 0.00139 0.00015 1.05436 D35 -0.79170 -0.00005 -0.00047 0.00461 0.00414 -0.78755 D36 -2.93696 -0.00010 -0.00154 0.00509 0.00354 -2.93341 D37 1.31719 0.00004 -0.00090 0.00613 0.00523 1.32242 D38 -2.92456 -0.00003 -0.00045 0.00406 0.00361 -2.92095 D39 1.21336 -0.00008 -0.00153 0.00454 0.00301 1.21638 D40 -0.81567 0.00006 -0.00088 0.00558 0.00470 -0.81098 D41 1.31859 0.00009 0.00010 0.00472 0.00482 1.32340 D42 -0.82667 0.00004 -0.00098 0.00519 0.00422 -0.82246 D43 -2.85571 0.00018 -0.00033 0.00623 0.00590 -2.84981 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.015154 0.001800 NO RMS Displacement 0.003935 0.001200 NO Predicted change in Energy=-5.878011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937691 0.692168 0.050560 2 6 0 0.394191 0.684035 -0.059629 3 6 0 1.227061 1.929467 -0.132550 4 6 0 0.451927 3.187542 0.297222 5 6 0 -0.961573 3.191296 -0.306887 6 6 0 -1.750543 1.949193 0.144611 7 1 0 -1.512293 -0.231246 0.091213 8 1 0 0.956235 -0.246286 -0.119906 9 1 0 2.130691 1.816246 0.498312 10 1 0 0.384547 3.223161 1.400957 11 1 0 -1.500852 4.109489 -0.014613 12 1 0 -2.674196 1.852579 -0.458303 13 1 0 -0.892501 3.204610 -1.411206 14 1 0 1.002133 4.093761 -0.012393 15 1 0 1.593776 2.051478 -1.173055 16 1 0 -2.082486 2.078254 1.196138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336457 0.000000 3 C 2.500118 1.500030 0.000000 4 C 2.866841 2.529471 1.538924 0.000000 5 C 2.524674 2.861047 2.532336 1.537187 0.000000 6 C 1.499895 2.498444 2.990540 2.531338 1.539202 7 H 1.088354 2.120182 3.496114 3.948255 3.489351 8 H 2.120545 1.088588 2.192581 3.495640 3.940802 9 H 3.298334 2.146773 1.107859 2.176956 3.478678 10 H 3.158767 2.929260 2.176032 1.106363 2.174807 11 H 3.464026 3.914964 3.493982 2.181874 1.104230 12 H 2.149638 3.307482 3.915589 3.482182 2.179029 13 H 2.907089 3.136182 2.784510 2.174053 1.106557 14 H 3.916340 3.463821 2.179265 1.104455 2.181126 15 H 3.123025 2.132750 1.109963 2.180865 2.929034 16 H 2.131699 3.107206 3.569405 2.908921 2.180457 6 7 8 9 10 6 C 0.000000 7 H 2.194067 0.000000 8 H 3.495246 2.477585 0.000000 9 H 3.899584 4.198724 2.452668 0.000000 10 H 2.785679 4.152874 3.831046 2.417271 0.000000 11 H 2.180499 4.342040 5.002113 4.325524 2.518758 12 H 1.107238 2.448329 4.207111 4.899324 3.832917 13 H 2.175517 3.800857 4.122374 3.835818 3.088601 14 H 3.493000 5.003874 4.341621 2.592592 1.771133 15 H 3.595994 4.056706 2.606780 1.771180 3.075810 16 H 1.110204 2.622932 4.045897 4.278606 2.727456 11 12 13 14 15 11 H 0.000000 12 H 2.582100 0.000000 13 H 1.771826 2.431142 0.000000 14 H 2.503035 4.328641 2.517321 0.000000 15 H 3.892828 4.331976 2.751000 2.422415 0.000000 16 H 2.435186 1.771504 3.079445 3.877846 4.373636 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 0.682525 1.299240 0.041769 2 6 0 -0.650894 1.313757 -0.047114 3 6 0 -1.490707 0.072335 -0.107748 4 6 0 -0.714769 -1.189772 0.308537 5 6 0 0.688866 -1.199648 -0.318087 6 6 0 1.490818 0.038309 0.121775 7 1 0 1.262066 2.219896 0.074000 8 1 0 -1.209421 2.246774 -0.097629 9 1 0 -2.383597 0.189247 0.537567 10 1 0 -0.629932 -1.226707 1.411024 11 1 0 1.228394 -2.120639 -0.035231 12 1 0 2.405167 0.131110 -0.495743 13 1 0 0.602097 -1.211637 -1.421172 14 1 0 -1.274133 -2.093104 0.007003 15 1 0 -1.874573 -0.047003 -1.142361 16 1 0 1.838904 -0.093269 1.167755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7088106 4.5385771 2.5439054 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4263305544 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000245 -0.000040 -0.000455 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.616790292753E-02 A.U. after 9 cycles NFock= 8 Conv=0.89D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412052 -0.000440838 -0.000231258 2 6 0.000458316 -0.000297097 -0.000124330 3 6 -0.000279012 0.001091638 0.000631069 4 6 -0.000970463 -0.000900891 -0.001261020 5 6 0.000790506 -0.001054555 0.001087779 6 6 0.000738355 0.001382751 -0.000143641 7 1 -0.000139426 -0.000083475 0.000119776 8 1 0.000040552 -0.000091748 0.000052636 9 1 0.000174521 0.000088512 -0.000027976 10 1 -0.000025275 -0.000024874 0.000052013 11 1 0.000068634 0.000071220 -0.000052769 12 1 -0.000071350 0.000059859 -0.000109289 13 1 -0.000086771 0.000085627 -0.000039558 14 1 -0.000073018 0.000107552 0.000114113 15 1 0.000019132 -0.000012507 -0.000167641 16 1 -0.000232649 0.000018825 0.000100096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382751 RMS 0.000487555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450949 RMS 0.000258693 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -8.49D-06 DEPred=-5.88D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 4.0363D+00 9.7918D-02 Trust test= 1.45D+00 RLast= 3.26D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00312 0.00713 0.01848 0.01965 Eigenvalues --- 0.03173 0.03206 0.03388 0.03627 0.03681 Eigenvalues --- 0.03817 0.04442 0.04995 0.08814 0.10014 Eigenvalues --- 0.10101 0.10452 0.10525 0.10649 0.10919 Eigenvalues --- 0.11199 0.12345 0.13540 0.14578 0.15042 Eigenvalues --- 0.16814 0.26104 0.26459 0.28455 0.29084 Eigenvalues --- 0.29129 0.29157 0.29233 0.30426 0.30926 Eigenvalues --- 0.31393 0.43743 0.61023 0.65491 0.70252 Eigenvalues --- 0.92093 1.11252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.33538519D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00153 -2.49928 0.18406 0.22926 0.08443 Iteration 1 RMS(Cart)= 0.00726706 RMS(Int)= 0.00002795 Iteration 2 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52554 0.00061 0.00027 0.00069 0.00096 2.52650 R2 2.83439 0.00045 -0.00077 0.00037 -0.00039 2.83400 R3 2.05669 0.00015 0.00057 -0.00022 0.00034 2.05703 R4 2.83465 0.00042 0.00019 0.00058 0.00077 2.83542 R5 2.05713 0.00010 0.00012 -0.00022 -0.00010 2.05703 R6 2.90815 -0.00081 -0.00071 -0.00048 -0.00119 2.90695 R7 2.09355 0.00012 0.00057 -0.00040 0.00017 2.09372 R8 2.09753 0.00016 0.00074 -0.00007 0.00068 2.09820 R9 2.90486 -0.00145 -0.00106 -0.00107 -0.00212 2.90274 R10 2.09072 0.00005 0.00081 -0.00002 0.00079 2.09151 R11 2.08712 0.00002 0.00061 -0.00017 0.00044 2.08756 R12 2.90867 -0.00112 -0.00222 -0.00084 -0.00306 2.90561 R13 2.08669 0.00001 0.00084 -0.00006 0.00078 2.08747 R14 2.09109 0.00004 0.00069 0.00001 0.00070 2.09179 R15 2.09238 0.00011 0.00121 -0.00021 0.00101 2.09338 R16 2.09798 0.00017 0.00090 -0.00026 0.00063 2.09861 A1 2.15358 -0.00036 0.00052 -0.00009 0.00043 2.15401 A2 2.12241 0.00027 -0.00021 0.00037 0.00016 2.12257 A3 2.00711 0.00009 -0.00031 -0.00030 -0.00061 2.00650 A4 2.15591 -0.00036 -0.00125 -0.00010 -0.00136 2.15454 A5 2.12269 0.00016 0.00093 -0.00045 0.00049 2.12319 A6 2.00446 0.00020 0.00029 0.00057 0.00087 2.00533 A7 1.96656 -0.00001 -0.00185 -0.00017 -0.00204 1.96451 A8 1.91808 0.00011 0.00103 0.00064 0.00167 1.91975 A9 1.89682 -0.00006 0.00064 -0.00099 -0.00034 1.89648 A10 1.91278 0.00000 0.00034 0.00063 0.00099 1.91377 A11 1.91595 -0.00002 0.00141 -0.00071 0.00069 1.91664 A12 1.84997 -0.00003 -0.00154 0.00063 -0.00091 1.84906 A13 1.93414 0.00045 -0.00054 0.00052 -0.00003 1.93411 A14 1.91304 -0.00010 0.00069 -0.00064 0.00005 1.91309 A15 1.91938 -0.00009 0.00092 0.00017 0.00110 1.92048 A16 1.91344 -0.00014 0.00082 -0.00068 0.00015 1.91360 A17 1.92401 -0.00018 0.00015 0.00021 0.00036 1.92437 A18 1.85833 0.00004 -0.00208 0.00039 -0.00170 1.85664 A19 1.93274 0.00029 0.00094 0.00070 0.00165 1.93439 A20 1.92526 -0.00011 0.00031 -0.00037 -0.00007 1.92519 A21 1.91222 -0.00007 -0.00014 0.00022 0.00007 1.91230 A22 1.92096 -0.00010 0.00029 -0.00032 -0.00003 1.92093 A23 1.91181 -0.00002 0.00065 0.00006 0.00070 1.91251 A24 1.85942 0.00000 -0.00215 -0.00033 -0.00247 1.85694 A25 1.96073 0.00014 0.00251 -0.00034 0.00217 1.96289 A26 1.92283 0.00002 -0.00054 -0.00014 -0.00067 1.92216 A27 1.89532 -0.00003 0.00039 -0.00033 0.00006 1.89538 A28 1.91589 -0.00011 -0.00154 0.00031 -0.00123 1.91466 A29 1.91482 0.00001 0.00079 0.00042 0.00121 1.91603 A30 1.85091 -0.00002 -0.00183 0.00010 -0.00173 1.84918 D1 -0.02453 -0.00013 -0.00131 -0.00034 -0.00165 -0.02619 D2 3.13508 -0.00013 0.00008 -0.00183 -0.00176 3.13332 D3 3.13099 -0.00003 -0.00130 0.00155 0.00025 3.13124 D4 0.00741 -0.00003 0.00010 0.00005 0.00014 0.00755 D5 0.29317 0.00004 -0.00988 0.00044 -0.00943 0.28374 D6 2.43512 0.00001 -0.01049 0.00050 -0.00999 2.42513 D7 -1.82798 -0.00003 -0.01276 0.00036 -0.01240 -1.84038 D8 -2.86151 -0.00005 -0.00989 -0.00132 -0.01121 -2.87272 D9 -0.71956 -0.00009 -0.01051 -0.00126 -0.01177 -0.73133 D10 1.30052 -0.00013 -0.01278 -0.00141 -0.01418 1.28634 D11 0.26245 -0.00007 0.01175 -0.00051 0.01122 0.27367 D12 2.40101 0.00001 0.01165 0.00066 0.01229 2.41330 D13 -1.86497 0.00000 0.01073 0.00121 0.01193 -1.85305 D14 -2.89605 -0.00007 0.01044 0.00089 0.01132 -2.88473 D15 -0.75749 0.00001 0.01034 0.00205 0.01239 -0.74510 D16 1.25971 0.00000 0.00943 0.00260 0.01202 1.27174 D17 -0.75782 0.00006 -0.01044 0.00091 -0.00954 -0.76736 D18 1.35636 0.00010 -0.00932 -0.00001 -0.00934 1.34702 D19 -2.88950 0.00004 -0.01090 0.00018 -0.01073 -2.90023 D20 -2.89936 -0.00008 -0.01073 -0.00026 -0.01099 -2.91035 D21 -0.78517 -0.00003 -0.00961 -0.00118 -0.01079 -0.79596 D22 1.25215 -0.00009 -0.01119 -0.00099 -0.01218 1.23997 D23 1.35875 -0.00003 -0.00988 -0.00097 -0.01086 1.34789 D24 -2.81025 0.00001 -0.00875 -0.00190 -0.01066 -2.82091 D25 -0.77293 -0.00005 -0.01034 -0.00170 -0.01204 -0.78497 D26 1.03610 0.00010 -0.00012 -0.00018 -0.00031 1.03579 D27 -3.11621 0.00010 0.00108 -0.00037 0.00072 -3.11549 D28 -1.07461 -0.00001 -0.00144 -0.00085 -0.00229 -1.07690 D29 -1.07784 0.00003 -0.00117 0.00072 -0.00045 -1.07830 D30 1.05303 0.00003 0.00004 0.00054 0.00058 1.05361 D31 3.09463 -0.00008 -0.00248 0.00005 -0.00243 3.09220 D32 -3.11811 0.00017 0.00079 0.00053 0.00131 -3.11681 D33 -0.98724 0.00017 0.00200 0.00034 0.00234 -0.98490 D34 1.05436 0.00005 -0.00053 -0.00014 -0.00067 1.05369 D35 -0.78755 0.00000 0.01010 -0.00015 0.00995 -0.77760 D36 -2.93341 -0.00003 0.01016 0.00004 0.01020 -2.92321 D37 1.32242 0.00006 0.01280 -0.00050 0.01231 1.33473 D38 -2.92095 0.00001 0.00889 0.00007 0.00895 -2.91199 D39 1.21638 -0.00002 0.00894 0.00026 0.00920 1.22558 D40 -0.81098 0.00007 0.01159 -0.00028 0.01131 -0.79966 D41 1.32340 0.00008 0.01094 0.00062 0.01156 1.33496 D42 -0.82246 0.00005 0.01100 0.00081 0.01181 -0.81065 D43 -2.84981 0.00014 0.01365 0.00027 0.01392 -2.83589 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.025229 0.001800 NO RMS Displacement 0.007268 0.001200 NO Predicted change in Energy=-5.030411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936968 0.692324 0.054040 2 6 0 0.395491 0.683376 -0.055264 3 6 0 1.226938 1.929713 -0.136853 4 6 0 0.452342 3.185398 0.298580 5 6 0 -0.960481 3.191644 -0.304236 6 6 0 -1.750139 1.949455 0.140253 7 1 0 -1.511816 -0.230827 0.101472 8 1 0 0.958015 -0.247040 -0.108154 9 1 0 2.137260 1.819193 0.484961 10 1 0 0.385753 3.216462 1.402920 11 1 0 -1.499516 4.109266 -0.008184 12 1 0 -2.668573 1.852157 -0.471439 13 1 0 -0.892123 3.212069 -1.408860 14 1 0 1.002174 4.093833 -0.005991 15 1 0 1.583840 2.050936 -1.181237 16 1 0 -2.093772 2.077789 1.188463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336965 0.000000 3 C 2.500013 1.500439 0.000000 4 C 2.864507 2.527558 1.538293 0.000000 5 C 2.524978 2.862176 2.530867 1.536065 0.000000 6 C 1.499686 2.498982 2.990011 2.530523 1.537584 7 H 1.088534 2.120885 3.496499 3.945549 3.490254 8 H 2.121243 1.088534 2.193490 3.493247 3.942541 9 H 3.302485 2.148414 1.107951 2.177201 3.478859 10 H 3.152831 2.922827 2.175826 1.106782 2.174246 11 H 3.463499 3.915353 3.492929 2.181143 1.104642 12 H 2.149371 3.305713 3.910622 3.480024 2.177099 13 H 2.913967 3.143956 2.784395 2.173396 1.106926 14 H 3.915883 3.464348 2.179692 1.104687 2.180576 15 H 3.118687 2.133121 1.110320 2.181090 2.922998 16 H 2.131812 3.112502 3.578477 2.915713 2.180177 6 7 8 9 10 6 C 0.000000 7 H 2.193611 0.000000 8 H 3.495768 2.478764 0.000000 9 H 3.904826 4.203023 2.451882 0.000000 10 H 2.785978 4.144676 3.821869 2.421320 0.000000 11 H 2.179365 4.341495 5.002685 4.325941 2.518442 12 H 1.107770 2.450538 4.206037 4.900186 3.834509 13 H 2.174888 3.810335 4.132830 3.834557 3.088543 14 H 3.492131 5.003437 4.342300 2.589101 1.770532 15 H 3.587764 4.053994 2.612251 1.770931 3.077618 16 H 1.110539 2.617236 4.049623 4.296908 2.736898 11 12 13 14 15 11 H 0.000000 12 H 2.583765 0.000000 13 H 1.770814 2.425673 0.000000 14 H 2.501739 4.326215 2.516727 0.000000 15 H 3.888427 4.315825 2.744164 2.427544 0.000000 16 H 2.431461 1.771039 3.078415 3.882787 4.375046 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 0.673818 1.303348 0.043177 2 6 0 -0.660236 1.309905 -0.044754 3 6 0 -1.490688 0.062071 -0.112415 4 6 0 -0.707000 -1.192035 0.311136 5 6 0 0.695986 -1.196105 -0.314251 6 6 0 1.490479 0.047689 0.116934 7 1 0 1.247726 2.227529 0.080952 8 1 0 -1.225173 2.239307 -0.089057 9 1 0 -2.391118 0.171307 0.523863 10 1 0 -0.622661 -1.222431 1.414281 11 1 0 1.241312 -2.112633 -0.026447 12 1 0 2.398816 0.146291 -0.509450 13 1 0 0.609963 -1.217202 -1.417628 14 1 0 -1.260044 -2.101585 0.015848 15 1 0 -1.864074 -0.060298 -1.150885 16 1 0 1.851098 -0.079519 1.159560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109857 4.5396457 2.5445042 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4342269923 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000494 -0.000022 -0.003215 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618072762620E-02 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275374 -0.000620122 -0.000156649 2 6 -0.000010713 -0.000122813 -0.000090559 3 6 -0.000160024 0.000666240 0.000440314 4 6 -0.000451797 -0.000465625 -0.000727654 5 6 0.000612445 -0.000146272 0.000480310 6 6 -0.000088854 0.000805066 0.000026246 7 1 -0.000039965 -0.000028371 0.000065774 8 1 -0.000001698 -0.000033667 0.000021270 9 1 0.000018051 0.000041415 -0.000024009 10 1 -0.000018821 -0.000085465 -0.000051929 11 1 0.000105313 0.000017621 -0.000013793 12 1 0.000001043 -0.000028190 -0.000033305 13 1 -0.000047576 -0.000010210 0.000025630 14 1 -0.000063156 0.000000824 0.000047280 15 1 -0.000049394 -0.000005860 -0.000028804 16 1 -0.000080228 0.000015428 0.000019878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805066 RMS 0.000268499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852686 RMS 0.000144853 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.28D-05 DEPred=-5.03D-06 R= 2.55D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 4.0363D+00 1.8752D-01 Trust test= 2.55D+00 RLast= 6.25D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00308 0.00732 0.01854 0.01967 Eigenvalues --- 0.03131 0.03209 0.03329 0.03653 0.03699 Eigenvalues --- 0.03761 0.04314 0.05102 0.08967 0.09983 Eigenvalues --- 0.10107 0.10470 0.10493 0.10785 0.10921 Eigenvalues --- 0.11237 0.12064 0.13538 0.14494 0.15021 Eigenvalues --- 0.16822 0.25753 0.26922 0.28162 0.29084 Eigenvalues --- 0.29128 0.29159 0.29231 0.29861 0.31137 Eigenvalues --- 0.31390 0.44001 0.60742 0.63541 0.69680 Eigenvalues --- 0.73425 1.06207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.60776209D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99598 -1.86556 0.63377 0.27240 -0.03660 Iteration 1 RMS(Cart)= 0.00425969 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52650 0.00001 0.00033 -0.00029 0.00004 2.52654 R2 2.83400 0.00062 0.00192 0.00019 0.00211 2.83610 R3 2.05703 0.00005 -0.00005 0.00002 -0.00003 2.05700 R4 2.83542 0.00020 0.00084 -0.00009 0.00077 2.83618 R5 2.05703 0.00003 -0.00013 0.00010 -0.00003 2.05700 R6 2.90695 -0.00058 -0.00131 -0.00035 -0.00165 2.90530 R7 2.09372 0.00000 -0.00004 -0.00008 -0.00012 2.09361 R8 2.09820 0.00001 0.00044 -0.00015 0.00029 2.09850 R9 2.90274 -0.00085 -0.00203 -0.00024 -0.00227 2.90047 R10 2.09151 -0.00005 0.00060 -0.00016 0.00045 2.09196 R11 2.08756 -0.00004 0.00017 -0.00007 0.00010 2.08765 R12 2.90561 -0.00024 -0.00133 0.00035 -0.00099 2.90463 R13 2.08747 -0.00004 0.00031 -0.00010 0.00021 2.08769 R14 2.09179 -0.00003 0.00036 -0.00013 0.00023 2.09202 R15 2.09338 0.00002 0.00041 -0.00015 0.00026 2.09364 R16 2.09861 0.00005 0.00008 -0.00014 -0.00006 2.09855 A1 2.15401 -0.00023 -0.00008 0.00000 -0.00008 2.15393 A2 2.12257 0.00014 0.00080 -0.00004 0.00075 2.12332 A3 2.00650 0.00009 -0.00072 0.00004 -0.00069 2.00582 A4 2.15454 -0.00014 -0.00061 -0.00012 -0.00071 2.15383 A5 2.12319 0.00005 0.00002 0.00025 0.00026 2.12345 A6 2.00533 0.00009 0.00060 -0.00013 0.00046 2.00579 A7 1.96451 0.00011 -0.00067 -0.00030 -0.00095 1.96356 A8 1.91975 0.00000 0.00092 -0.00006 0.00085 1.92060 A9 1.89648 -0.00005 -0.00108 0.00025 -0.00084 1.89564 A10 1.91377 -0.00001 0.00061 0.00010 0.00071 1.91447 A11 1.91664 -0.00007 0.00036 -0.00001 0.00034 1.91698 A12 1.84906 0.00002 -0.00011 0.00005 -0.00007 1.84900 A13 1.93411 0.00025 0.00133 -0.00049 0.00085 1.93496 A14 1.91309 -0.00009 -0.00123 0.00017 -0.00106 1.91202 A15 1.92048 -0.00005 0.00110 -0.00009 0.00101 1.92148 A16 1.91360 -0.00007 -0.00077 0.00033 -0.00045 1.91315 A17 1.92437 -0.00011 0.00009 0.00012 0.00020 1.92457 A18 1.85664 0.00005 -0.00061 -0.00002 -0.00063 1.85601 A19 1.93439 0.00010 0.00095 -0.00018 0.00077 1.93516 A20 1.92519 -0.00007 -0.00036 -0.00020 -0.00057 1.92462 A21 1.91230 -0.00002 0.00024 0.00039 0.00063 1.91293 A22 1.92093 0.00001 0.00050 0.00001 0.00051 1.92144 A23 1.91251 -0.00003 -0.00025 -0.00017 -0.00042 1.91209 A24 1.85694 0.00001 -0.00118 0.00018 -0.00100 1.85595 A25 1.96289 -0.00001 0.00097 -0.00001 0.00096 1.96385 A26 1.92216 0.00000 -0.00131 -0.00027 -0.00159 1.92058 A27 1.89538 0.00000 0.00040 -0.00015 0.00025 1.89562 A28 1.91466 0.00001 -0.00041 0.00024 -0.00016 1.91449 A29 1.91603 0.00001 0.00071 0.00002 0.00074 1.91676 A30 1.84918 -0.00001 -0.00044 0.00018 -0.00025 1.84892 D1 -0.02619 -0.00005 0.00111 -0.00065 0.00046 -0.02572 D2 3.13332 -0.00008 0.00035 -0.00056 -0.00021 3.13310 D3 3.13124 0.00001 0.00177 -0.00022 0.00155 3.13278 D4 0.00755 -0.00001 0.00101 -0.00013 0.00087 0.00843 D5 0.28374 0.00003 -0.00525 -0.00091 -0.00616 0.27758 D6 2.42513 0.00003 -0.00604 -0.00080 -0.00685 2.41828 D7 -1.84038 0.00002 -0.00706 -0.00082 -0.00788 -1.84826 D8 -2.87272 -0.00004 -0.00586 -0.00131 -0.00716 -2.87989 D9 -0.73133 -0.00003 -0.00665 -0.00120 -0.00786 -0.73919 D10 1.28634 -0.00005 -0.00767 -0.00122 -0.00889 1.27745 D11 0.27367 -0.00008 0.00248 0.00235 0.00483 0.27851 D12 2.41330 -0.00002 0.00347 0.00223 0.00570 2.41900 D13 -1.85305 -0.00002 0.00323 0.00238 0.00561 -1.84744 D14 -2.88473 -0.00006 0.00319 0.00227 0.00546 -2.87926 D15 -0.74510 0.00000 0.00418 0.00214 0.00633 -0.73877 D16 1.27174 0.00000 0.00394 0.00230 0.00624 1.27797 D17 -0.76736 0.00002 -0.00243 -0.00248 -0.00491 -0.77227 D18 1.34702 0.00004 -0.00335 -0.00227 -0.00563 1.34140 D19 -2.90023 0.00002 -0.00418 -0.00224 -0.00642 -2.90665 D20 -2.91035 -0.00005 -0.00359 -0.00226 -0.00586 -2.91621 D21 -0.79596 -0.00003 -0.00451 -0.00206 -0.00657 -0.80253 D22 1.23997 -0.00005 -0.00534 -0.00203 -0.00737 1.23260 D23 1.34789 -0.00002 -0.00401 -0.00237 -0.00638 1.34151 D24 -2.82091 -0.00001 -0.00493 -0.00217 -0.00710 -2.82800 D25 -0.78497 -0.00003 -0.00576 -0.00214 -0.00790 -0.79287 D26 1.03579 0.00002 -0.00132 0.00103 -0.00029 1.03550 D27 -3.11549 0.00005 -0.00029 0.00079 0.00049 -3.11500 D28 -1.07690 0.00001 -0.00179 0.00111 -0.00068 -1.07758 D29 -1.07830 0.00001 -0.00013 0.00092 0.00079 -1.07751 D30 1.05361 0.00004 0.00090 0.00068 0.00157 1.05518 D31 3.09220 0.00000 -0.00060 0.00100 0.00040 3.09260 D32 -3.11681 0.00005 0.00102 0.00068 0.00170 -3.11511 D33 -0.98490 0.00008 0.00205 0.00043 0.00248 -0.98242 D34 1.05369 0.00004 0.00055 0.00076 0.00131 1.05500 D35 -0.77760 0.00002 0.00548 0.00064 0.00612 -0.77149 D36 -2.92321 0.00002 0.00679 0.00082 0.00761 -2.91560 D37 1.33473 0.00003 0.00714 0.00045 0.00759 1.34232 D38 -2.91199 0.00004 0.00496 0.00101 0.00597 -2.90603 D39 1.22558 0.00003 0.00627 0.00119 0.00746 1.23304 D40 -0.79966 0.00004 0.00661 0.00082 0.00744 -0.79223 D41 1.33496 0.00004 0.00624 0.00089 0.00712 1.34209 D42 -0.81065 0.00004 0.00755 0.00107 0.00862 -0.80203 D43 -2.83589 0.00004 0.00790 0.00070 0.00860 -2.82730 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.014847 0.001800 NO RMS Displacement 0.004260 0.001200 NO Predicted change in Energy=-1.402089D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936147 0.691871 0.056345 2 6 0 0.396314 0.682910 -0.053215 3 6 0 1.226753 1.930116 -0.139129 4 6 0 0.452385 3.183998 0.298810 5 6 0 -0.959639 3.192376 -0.302788 6 6 0 -1.750188 1.950075 0.137985 7 1 0 -1.511305 -0.230814 0.108486 8 1 0 0.959358 -0.247369 -0.102495 9 1 0 2.140437 1.821158 0.477901 10 1 0 0.385851 3.211304 1.403490 11 1 0 -1.497455 4.110057 -0.004292 12 1 0 -2.664874 1.851215 -0.479296 13 1 0 -0.892533 3.216154 -1.407544 14 1 0 1.001997 4.093858 -0.002068 15 1 0 1.578076 2.050595 -1.185654 16 1 0 -2.100603 2.078243 1.183932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336988 0.000000 3 C 2.499919 1.500844 0.000000 4 C 2.863129 2.526362 1.537419 0.000000 5 C 2.526272 2.863270 2.529900 1.534863 0.000000 6 C 1.500801 2.499947 2.989878 2.529775 1.537062 7 H 1.088519 2.121332 3.496840 3.943760 3.491663 8 H 2.121402 1.088516 2.194148 3.491754 3.943921 9 H 3.304295 2.149339 1.107888 2.176907 3.478532 10 H 3.148018 2.918026 2.174450 1.107019 2.173037 11 H 3.464497 3.915877 3.491652 2.179756 1.104756 12 H 2.149299 3.304142 3.907262 3.478371 2.176624 13 H 2.918369 3.148437 2.784627 2.172898 1.107047 14 H 3.915779 3.464684 2.179698 1.104738 2.179706 15 H 3.116089 2.132965 1.110476 2.180691 2.919436 16 H 2.132941 3.116421 3.583815 2.919569 2.180235 6 7 8 9 10 6 C 0.000000 7 H 2.194131 0.000000 8 H 3.496890 2.479711 0.000000 9 H 3.907573 4.205030 2.451655 0.000000 10 H 2.784756 4.138165 3.815668 2.422353 0.000000 11 H 2.179367 4.342358 5.003273 4.325024 2.517231 12 H 1.107908 2.451745 4.204890 4.899811 3.834273 13 H 2.174210 3.816126 4.138678 3.834035 3.088075 14 H 3.491410 5.003169 4.342598 2.586809 1.770348 15 H 3.583220 4.052641 2.614706 1.770962 3.077712 16 H 1.110505 2.614498 4.052990 4.307086 2.741256 11 12 13 14 15 11 H 0.000000 12 H 2.586670 0.000000 13 H 1.770342 2.421961 0.000000 14 H 2.499505 4.324712 2.516937 0.000000 15 H 3.885343 4.305963 2.740743 2.430569 0.000000 16 H 2.429801 1.770952 3.077340 3.885283 4.375886 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 0.665817 1.307608 0.044121 2 6 0 -0.668272 1.306471 -0.043860 3 6 0 -1.490637 0.052983 -0.114673 4 6 0 -0.699923 -1.194457 0.312318 5 6 0 0.702203 -1.193165 -0.312056 6 6 0 1.490465 0.055631 0.114223 7 1 0 1.234823 2.234632 0.085727 8 1 0 -1.238986 2.232453 -0.085239 9 1 0 -2.395006 0.156008 0.516928 10 1 0 -0.615317 -1.219678 1.415812 11 1 0 1.251631 -2.106379 -0.021101 12 1 0 2.394275 0.160425 -0.517919 13 1 0 0.617407 -1.219030 -1.415548 14 1 0 -1.247509 -2.108824 0.021578 15 1 0 -1.857939 -0.071618 -1.155211 16 1 0 1.858710 -0.068416 1.154526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110127 4.5408739 2.5446251 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4385843084 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000319 -0.000050 -0.002844 Ang= 0.33 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) = -0.618497543954E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038029 -0.000025216 -0.000013064 2 6 -0.000016417 0.000018183 -0.000014212 3 6 -0.000072741 0.000116659 0.000087163 4 6 -0.000043207 -0.000095237 -0.000139301 5 6 0.000154323 0.000051163 0.000061439 6 6 -0.000040812 -0.000000203 0.000004018 7 1 0.000000890 0.000003088 0.000006396 8 1 -0.000008730 0.000002794 0.000005086 9 1 -0.000012636 -0.000000027 -0.000006210 10 1 -0.000003440 -0.000020575 -0.000017160 11 1 0.000015671 -0.000005241 -0.000000733 12 1 0.000006205 -0.000012238 0.000005001 13 1 -0.000000598 -0.000013244 0.000010935 14 1 -0.000004238 -0.000018568 0.000000568 15 1 -0.000017497 0.000011156 0.000012358 16 1 0.000005197 -0.000012495 -0.000002285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154323 RMS 0.000044439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172213 RMS 0.000027111 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.25D-06 DEPred=-1.40D-06 R= 3.03D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 4.0363D+00 1.1477D-01 Trust test= 3.03D+00 RLast= 3.83D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00306 0.00753 0.01834 0.01967 Eigenvalues --- 0.03144 0.03209 0.03337 0.03640 0.03670 Eigenvalues --- 0.03823 0.04215 0.05152 0.08838 0.09954 Eigenvalues --- 0.10092 0.10204 0.10431 0.10557 0.10921 Eigenvalues --- 0.11083 0.12105 0.13534 0.14353 0.15057 Eigenvalues --- 0.16728 0.25518 0.26861 0.29019 0.29089 Eigenvalues --- 0.29141 0.29205 0.29249 0.29424 0.31350 Eigenvalues --- 0.31437 0.41032 0.46394 0.61241 0.66149 Eigenvalues --- 0.70152 1.03383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.62668026D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12586 -0.15352 -0.03364 0.08817 -0.02687 Iteration 1 RMS(Cart)= 0.00020643 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52654 -0.00005 -0.00003 0.00003 0.00000 2.52654 R2 2.83610 0.00000 0.00031 -0.00016 0.00015 2.83626 R3 2.05700 0.00000 -0.00003 0.00001 -0.00002 2.05698 R4 2.83618 -0.00001 0.00007 -0.00001 0.00006 2.83624 R5 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05697 R6 2.90530 -0.00017 -0.00016 -0.00015 -0.00031 2.90499 R7 2.09361 -0.00001 -0.00004 0.00001 -0.00003 2.09358 R8 2.09850 -0.00002 0.00000 0.00000 0.00000 2.09850 R9 2.90047 -0.00015 -0.00020 -0.00016 -0.00036 2.90011 R10 2.09196 -0.00002 0.00002 0.00002 0.00004 2.09200 R11 2.08765 -0.00002 -0.00001 0.00001 0.00000 2.08765 R12 2.90463 0.00004 0.00003 0.00001 0.00004 2.90467 R13 2.08769 -0.00001 -0.00001 0.00000 -0.00002 2.08767 R14 2.09202 -0.00001 -0.00001 0.00001 0.00000 2.09202 R15 2.09364 -0.00001 -0.00003 -0.00001 -0.00004 2.09360 R16 2.09855 -0.00001 -0.00005 0.00001 -0.00004 2.09851 A1 2.15393 -0.00003 -0.00003 -0.00003 -0.00006 2.15387 A2 2.12332 0.00002 0.00009 -0.00001 0.00008 2.12341 A3 2.00582 0.00001 -0.00006 0.00004 -0.00002 2.00579 A4 2.15383 0.00000 -0.00001 0.00001 0.00000 2.15383 A5 2.12345 0.00000 0.00000 -0.00003 -0.00004 2.12341 A6 2.00579 0.00001 0.00002 0.00003 0.00005 2.00583 A7 1.96356 0.00003 -0.00001 0.00013 0.00012 1.96369 A8 1.92060 -0.00001 0.00006 -0.00011 -0.00005 1.92055 A9 1.89564 0.00000 -0.00014 0.00005 -0.00009 1.89555 A10 1.91447 0.00000 0.00005 0.00005 0.00010 1.91457 A11 1.91698 -0.00003 -0.00001 -0.00011 -0.00011 1.91687 A12 1.84900 0.00001 0.00005 -0.00003 0.00003 1.84902 A13 1.93496 0.00003 0.00015 0.00011 0.00026 1.93522 A14 1.91202 -0.00001 -0.00015 -0.00002 -0.00017 1.91185 A15 1.92148 -0.00001 0.00006 -0.00006 0.00000 1.92148 A16 1.91315 -0.00001 -0.00009 -0.00001 -0.00010 1.91304 A17 1.92457 0.00000 0.00001 0.00001 0.00002 1.92459 A18 1.85601 0.00001 0.00002 -0.00003 -0.00001 1.85600 A19 1.93516 0.00001 0.00005 0.00004 0.00009 1.93525 A20 1.92462 -0.00001 -0.00009 0.00004 -0.00004 1.92458 A21 1.91293 0.00000 0.00008 0.00001 0.00009 1.91301 A22 1.92144 0.00001 0.00004 -0.00001 0.00003 1.92147 A23 1.91209 -0.00001 -0.00009 -0.00009 -0.00017 1.91192 A24 1.85595 0.00001 0.00000 0.00000 0.00000 1.85594 A25 1.96385 -0.00002 -0.00001 -0.00005 -0.00005 1.96380 A26 1.92058 0.00000 -0.00015 0.00004 -0.00010 1.92047 A27 1.89562 0.00000 0.00000 -0.00007 -0.00007 1.89556 A28 1.91449 0.00002 0.00006 0.00001 0.00007 1.91456 A29 1.91676 0.00001 0.00003 0.00007 0.00011 1.91687 A30 1.84892 0.00000 0.00007 -0.00001 0.00006 1.84898 D1 -0.02572 0.00000 -0.00012 0.00018 0.00006 -0.02566 D2 3.13310 -0.00001 -0.00015 0.00000 -0.00014 3.13296 D3 3.13278 0.00000 0.00003 0.00022 0.00025 3.13303 D4 0.00843 0.00000 0.00000 0.00004 0.00004 0.00847 D5 0.27758 0.00000 -0.00010 0.00029 0.00019 0.27776 D6 2.41828 0.00001 -0.00014 0.00030 0.00016 2.41844 D7 -1.84826 0.00000 -0.00014 0.00027 0.00013 -1.84813 D8 -2.87989 -0.00001 -0.00024 0.00025 0.00001 -2.87988 D9 -0.73919 0.00000 -0.00027 0.00026 -0.00001 -0.73920 D10 1.27745 -0.00001 -0.00028 0.00024 -0.00004 1.27741 D11 0.27851 -0.00002 0.00015 -0.00065 -0.00050 0.27801 D12 2.41900 0.00000 0.00025 -0.00057 -0.00032 2.41867 D13 -1.84744 0.00000 0.00027 -0.00064 -0.00037 -1.84782 D14 -2.87926 -0.00001 0.00018 -0.00049 -0.00031 -2.87957 D15 -0.73877 0.00000 0.00028 -0.00041 -0.00013 -0.73891 D16 1.27797 0.00001 0.00029 -0.00047 -0.00018 1.27779 D17 -0.77227 0.00000 -0.00007 0.00062 0.00055 -0.77172 D18 1.34140 0.00000 -0.00018 0.00066 0.00048 1.34188 D19 -2.90665 0.00000 -0.00022 0.00058 0.00036 -2.90629 D20 -2.91621 0.00000 -0.00017 0.00063 0.00046 -2.91574 D21 -0.80253 0.00000 -0.00028 0.00067 0.00039 -0.80215 D22 1.23260 -0.00001 -0.00032 0.00059 0.00027 1.23287 D23 1.34151 0.00000 -0.00026 0.00070 0.00044 1.34195 D24 -2.82800 0.00000 -0.00037 0.00074 0.00037 -2.82764 D25 -0.79287 0.00000 -0.00041 0.00066 0.00025 -0.79262 D26 1.03550 -0.00001 -0.00012 -0.00019 -0.00030 1.03520 D27 -3.11500 0.00000 -0.00009 -0.00014 -0.00023 -3.11522 D28 -1.07758 0.00000 -0.00009 -0.00011 -0.00020 -1.07778 D29 -1.07751 0.00000 0.00003 -0.00022 -0.00019 -1.07770 D30 1.05518 0.00001 0.00006 -0.00017 -0.00011 1.05507 D31 3.09260 0.00001 0.00005 -0.00014 -0.00009 3.09251 D32 -3.11511 -0.00001 0.00006 -0.00018 -0.00012 -3.11523 D33 -0.98242 0.00000 0.00009 -0.00014 -0.00004 -0.98246 D34 1.05500 0.00000 0.00009 -0.00011 -0.00002 1.05498 D35 -0.77149 0.00001 0.00025 -0.00027 -0.00002 -0.77151 D36 -2.91560 0.00001 0.00041 -0.00031 0.00010 -2.91550 D37 1.34232 0.00000 0.00027 -0.00034 -0.00007 1.34225 D38 -2.90603 0.00001 0.00030 -0.00035 -0.00005 -2.90608 D39 1.23304 0.00001 0.00045 -0.00038 0.00007 1.23311 D40 -0.79223 0.00000 0.00032 -0.00042 -0.00010 -0.79233 D41 1.34209 0.00000 0.00032 -0.00029 0.00003 1.34212 D42 -0.80203 0.00000 0.00048 -0.00033 0.00015 -0.80188 D43 -2.82730 -0.00001 0.00035 -0.00036 -0.00002 -2.82731 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000849 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-7.023881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5008 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5374 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.1079 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1105 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5349 -DE/DX = -0.0002 ! ! R10 R(4,10) 1.107 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1047 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5371 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1048 -DE/DX = 0.0 ! ! R14 R(5,13) 1.107 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1079 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4113 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6575 -DE/DX = 0.0 ! ! A3 A(6,1,7) 114.9248 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.4056 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.6646 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.9232 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.5039 -DE/DX = 0.0 ! ! A8 A(2,3,9) 110.0424 -DE/DX = 0.0 ! ! A9 A(2,3,15) 108.612 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.6913 -DE/DX = 0.0 ! ! A11 A(4,3,15) 109.8351 -DE/DX = 0.0 ! ! A12 A(9,3,15) 105.9396 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8652 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5507 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.0929 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.6151 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.2698 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.3416 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.8763 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.2727 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.6027 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.0905 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5547 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.3378 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5204 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.041 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.6113 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.6925 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.8223 -DE/DX = 0.0 ! ! A30 A(12,6,16) 105.9355 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4739 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.5136 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4952 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4827 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 15.9041 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 138.5572 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -105.8978 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -165.0055 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -42.3525 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 73.1925 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 15.9572 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 138.5982 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -105.8506 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -164.9696 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -42.3286 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 73.2226 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -44.2479 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 76.8565 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -166.5388 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -167.0862 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -45.9818 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 70.6228 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 76.8629 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) -162.0327 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) -45.428 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 59.3296 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -178.4762 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) -61.7407 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -61.7368 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 60.4574 -DE/DX = 0.0 ! ! D31 D(10,4,5,13) 177.1929 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) -178.4825 -DE/DX = 0.0 ! ! D33 D(14,4,5,11) -56.2884 -DE/DX = 0.0 ! ! D34 D(14,4,5,13) 60.4471 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -44.2029 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -167.0517 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 76.9091 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -166.5031 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 70.648 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) -45.3912 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 76.8958 -DE/DX = 0.0 ! ! D42 D(13,5,6,12) -45.953 -DE/DX = 0.0 ! ! D43 D(13,5,6,16) -161.9923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936147 0.691871 0.056345 2 6 0 0.396314 0.682910 -0.053215 3 6 0 1.226753 1.930116 -0.139129 4 6 0 0.452385 3.183998 0.298810 5 6 0 -0.959639 3.192376 -0.302788 6 6 0 -1.750188 1.950075 0.137985 7 1 0 -1.511305 -0.230814 0.108486 8 1 0 0.959358 -0.247369 -0.102495 9 1 0 2.140437 1.821158 0.477901 10 1 0 0.385851 3.211304 1.403490 11 1 0 -1.497455 4.110057 -0.004292 12 1 0 -2.664874 1.851215 -0.479296 13 1 0 -0.892533 3.216154 -1.407544 14 1 0 1.001997 4.093858 -0.002068 15 1 0 1.578076 2.050595 -1.185654 16 1 0 -2.100603 2.078243 1.183932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336988 0.000000 3 C 2.499919 1.500844 0.000000 4 C 2.863129 2.526362 1.537419 0.000000 5 C 2.526272 2.863270 2.529900 1.534863 0.000000 6 C 1.500801 2.499947 2.989878 2.529775 1.537062 7 H 1.088519 2.121332 3.496840 3.943760 3.491663 8 H 2.121402 1.088516 2.194148 3.491754 3.943921 9 H 3.304295 2.149339 1.107888 2.176907 3.478532 10 H 3.148018 2.918026 2.174450 1.107019 2.173037 11 H 3.464497 3.915877 3.491652 2.179756 1.104756 12 H 2.149299 3.304142 3.907262 3.478371 2.176624 13 H 2.918369 3.148437 2.784627 2.172898 1.107047 14 H 3.915779 3.464684 2.179698 1.104738 2.179706 15 H 3.116089 2.132965 1.110476 2.180691 2.919436 16 H 2.132941 3.116421 3.583815 2.919569 2.180235 6 7 8 9 10 6 C 0.000000 7 H 2.194131 0.000000 8 H 3.496890 2.479711 0.000000 9 H 3.907573 4.205030 2.451655 0.000000 10 H 2.784756 4.138165 3.815668 2.422353 0.000000 11 H 2.179367 4.342358 5.003273 4.325024 2.517231 12 H 1.107908 2.451745 4.204890 4.899811 3.834273 13 H 2.174210 3.816126 4.138678 3.834035 3.088075 14 H 3.491410 5.003169 4.342598 2.586809 1.770348 15 H 3.583220 4.052641 2.614706 1.770962 3.077712 16 H 1.110505 2.614498 4.052990 4.307086 2.741256 11 12 13 14 15 11 H 0.000000 12 H 2.586670 0.000000 13 H 1.770342 2.421961 0.000000 14 H 2.499505 4.324712 2.516937 0.000000 15 H 3.885343 4.305963 2.740743 2.430569 0.000000 16 H 2.429801 1.770952 3.077340 3.885283 4.375886 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 0.665817 1.307608 0.044121 2 6 0 -0.668272 1.306471 -0.043860 3 6 0 -1.490637 0.052983 -0.114673 4 6 0 -0.699923 -1.194457 0.312318 5 6 0 0.702203 -1.193165 -0.312056 6 6 0 1.490465 0.055631 0.114223 7 1 0 1.234823 2.234632 0.085727 8 1 0 -1.238986 2.232453 -0.085239 9 1 0 -2.395006 0.156008 0.516928 10 1 0 -0.615317 -1.219678 1.415812 11 1 0 1.251631 -2.106379 -0.021101 12 1 0 2.394275 0.160425 -0.517919 13 1 0 0.617407 -1.219030 -1.415548 14 1 0 -1.247509 -2.108824 0.021578 15 1 0 -1.857939 -0.071618 -1.155211 16 1 0 1.858710 -0.068416 1.154526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110127 4.5408739 2.5446251 ********************************************************************** 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 -- -1.07413 -0.94990 -0.94368 -0.78953 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61392 -0.55263 -0.52875 -0.50812 Alpha occ. eigenvalues -- -0.48654 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15374 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24169 Alpha virt. eigenvalues -- 0.24413 0.24681 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07413 -0.94990 -0.94368 -0.78953 -0.76556 1 1 C 1S 0.33893 -0.20345 0.45432 -0.18057 -0.25625 2 1PX -0.06319 -0.16423 -0.13768 0.22764 -0.18890 3 1PY -0.09568 0.08125 0.05749 -0.17447 -0.01223 4 1PZ -0.00422 -0.00984 -0.00667 0.01876 -0.04221 5 2 C 1S 0.33883 0.20672 0.45289 -0.18016 0.25658 6 1PX 0.06343 -0.16308 0.13872 -0.22763 -0.18848 7 1PY -0.09553 -0.08121 0.05826 -0.17487 0.01228 8 1PZ 0.00418 -0.00984 0.00672 -0.01894 -0.04220 9 3 C 1S 0.35163 0.47050 0.01268 0.37340 0.06204 10 1PX 0.09826 -0.01237 0.01782 -0.14539 -0.01432 11 1PY -0.01002 0.00276 0.18621 0.02910 0.26144 12 1PZ 0.01707 0.01382 -0.01434 -0.02732 -0.08788 13 4 C 1S 0.37231 0.22535 -0.36425 -0.20742 -0.36617 14 1PX 0.04595 -0.15049 -0.06347 -0.15557 0.16481 15 1PY 0.07606 0.07424 0.06379 0.15968 0.05117 16 1PZ -0.04221 -0.00831 0.02670 -0.00511 -0.11792 17 5 C 1S 0.37250 -0.22749 -0.36280 -0.20685 0.36636 18 1PX -0.04597 -0.15004 0.06432 0.15553 0.16473 19 1PY 0.07606 -0.07415 0.06439 0.15993 -0.05113 20 1PZ 0.04219 -0.00844 -0.02664 0.00487 -0.11794 21 6 C 1S 0.35193 -0.47027 0.01580 0.37314 -0.06265 22 1PX -0.09826 -0.01257 -0.01805 0.14530 -0.01408 23 1PY -0.01027 -0.00150 0.18629 0.02900 -0.26161 24 1PZ -0.01704 0.01388 0.01427 0.02710 -0.08795 25 7 H 1S 0.10645 -0.10267 0.19841 -0.09737 -0.18331 26 8 H 1S 0.10641 0.10407 0.19767 -0.09708 0.18351 27 9 H 1S 0.12822 0.22270 0.00325 0.22809 0.01957 28 10 H 1S 0.15396 0.08902 -0.15337 -0.10301 -0.22759 29 11 H 1S 0.13759 -0.11204 -0.18018 -0.12487 0.22136 30 12 H 1S 0.12835 -0.22261 0.00475 0.22797 -0.01993 31 13 H 1S 0.15403 -0.08988 -0.15282 -0.10268 0.22767 32 14 H 1S 0.13751 0.11095 -0.18091 -0.12521 -0.22122 33 15 H 1S 0.13928 0.20672 -0.00224 0.20606 0.06201 34 16 H 1S 0.13939 -0.20669 -0.00088 0.20588 -0.06233 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61392 -0.55263 -0.52875 -0.50812 1 1 C 1S -0.25457 0.01576 -0.14191 -0.00052 0.00385 2 1PX -0.17402 0.18351 -0.06947 -0.06648 0.46473 3 1PY -0.10015 0.36204 -0.11029 0.01719 -0.04173 4 1PZ 0.06524 0.01107 -0.15695 -0.08682 0.01325 5 2 C 1S 0.25458 0.01569 0.14190 -0.00086 0.00382 6 1PX -0.17432 -0.18409 -0.06972 0.06659 -0.46466 7 1PY 0.09988 0.36165 0.11018 0.01696 -0.04240 8 1PZ 0.06527 -0.01098 -0.15671 0.08723 -0.01315 9 3 C 1S -0.16412 0.00409 -0.11724 -0.00845 -0.02501 10 1PX 0.11759 -0.31388 0.20619 -0.04396 0.11060 11 1PY 0.16433 -0.00054 -0.06467 -0.06001 0.30187 12 1PZ 0.19081 -0.01231 -0.25270 0.44398 0.10579 13 4 C 1S 0.13326 0.01384 0.12669 0.00840 0.04553 14 1PX 0.06070 -0.12867 -0.14897 -0.20574 0.30950 15 1PY -0.05462 -0.26611 -0.16457 0.14201 0.02846 16 1PZ 0.29143 0.03625 -0.23865 0.26239 0.05538 17 5 C 1S -0.13328 0.01384 -0.12668 0.00866 0.04568 18 1PX 0.06082 0.12915 -0.14902 0.20571 -0.30956 19 1PY 0.05485 -0.26595 0.16441 0.14197 0.02772 20 1PZ 0.29139 -0.03630 -0.23933 -0.26206 -0.05541 21 6 C 1S 0.16413 0.00402 0.11723 -0.00869 -0.02498 22 1PX 0.11805 0.31393 0.20605 0.04339 -0.11147 23 1PY -0.16412 0.00010 0.06520 -0.06006 0.30173 24 1PZ 0.19071 0.01222 -0.25383 -0.44345 -0.10541 25 7 H 1S -0.23656 0.27352 -0.17096 -0.01741 0.16165 26 8 H 1S 0.23665 0.27342 0.17095 -0.01786 0.16175 27 9 H 1S -0.05873 0.16968 -0.28136 0.20132 -0.01255 28 10 H 1S 0.25364 0.03048 -0.11154 0.17197 0.07827 29 11 H 1S -0.02320 0.19008 -0.25651 -0.05734 -0.11932 30 12 H 1S 0.05875 0.16963 0.28184 0.20071 -0.01279 31 13 H 1S -0.25365 0.03058 0.11196 0.17175 0.07839 32 14 H 1S 0.02324 0.19006 0.25639 -0.05786 -0.11946 33 15 H 1S -0.22966 0.08175 0.06664 -0.28354 -0.13597 34 16 H 1S 0.22965 0.08181 -0.06727 -0.28336 -0.13583 11 12 13 14 15 O O O O O Eigenvalues -- -0.48654 -0.47826 -0.47267 -0.41843 -0.41194 1 1 C 1S -0.07100 -0.03483 -0.04218 -0.00499 0.02505 2 1PX 0.04350 -0.03539 -0.00542 -0.11724 0.23216 3 1PY 0.33621 -0.07346 0.28193 0.00730 -0.03002 4 1PZ 0.00849 0.26861 0.01322 -0.06589 -0.00266 5 2 C 1S -0.07107 0.03487 0.04201 -0.00497 0.02503 6 1PX -0.04410 -0.03533 -0.00511 0.11723 -0.23214 7 1PY 0.33669 0.07325 -0.28128 0.00750 -0.03143 8 1PZ -0.00834 0.26866 0.01310 0.06559 0.00246 9 3 C 1S 0.01569 -0.01628 0.09655 0.01746 0.03024 10 1PX 0.04397 0.01629 0.45973 -0.16501 0.29208 11 1PY -0.32294 -0.09606 -0.00617 0.00834 -0.07609 12 1PZ -0.03173 0.35523 0.04750 0.24103 0.11387 13 4 C 1S 0.06611 -0.01042 0.04041 0.03229 0.00487 14 1PX 0.09544 -0.15595 -0.00814 0.27516 -0.36352 15 1PY 0.39075 0.03183 0.28905 -0.04171 0.00559 16 1PZ -0.08585 -0.31760 -0.03384 -0.39087 -0.24322 17 5 C 1S 0.06612 0.01038 -0.04025 0.03226 0.00489 18 1PX -0.09623 -0.15579 -0.00793 -0.27496 0.36355 19 1PY 0.39138 -0.03217 -0.28812 -0.04236 0.00718 20 1PZ 0.08578 -0.31717 -0.03373 0.39111 0.24310 21 6 C 1S 0.01590 0.01634 -0.09652 0.01744 0.03015 22 1PX -0.04433 0.01627 0.45959 0.16500 -0.29185 23 1PY -0.32308 0.09584 0.00639 0.00881 -0.07760 24 1PZ 0.03150 0.35518 0.04742 -0.24121 -0.11376 25 7 H 1S 0.19552 -0.07638 0.16602 -0.05314 0.10213 26 8 H 1S 0.19584 0.07627 -0.16559 -0.05311 0.10140 27 9 H 1S -0.05360 0.12857 -0.21960 0.23829 -0.13840 28 10 H 1S -0.02923 -0.24724 -0.00990 -0.29154 -0.22944 29 11 H 1S -0.23284 -0.09822 0.15548 0.01735 0.20783 30 12 H 1S -0.05402 -0.12856 0.21939 0.23843 -0.13840 31 13 H 1S -0.02930 0.24694 0.01003 -0.29169 -0.22940 32 14 H 1S -0.23233 0.09831 -0.15614 0.01712 0.20841 33 15 H 1S 0.04750 -0.25468 -0.09819 -0.14069 -0.15072 34 16 H 1S 0.04720 0.25467 0.09841 -0.14071 -0.15070 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34559 0.05574 0.15170 0.15374 1 1 C 1S -0.00562 -0.00021 -0.00085 -0.09775 0.01233 2 1PX -0.02725 -0.03988 -0.04914 -0.10228 0.11168 3 1PY 0.33261 -0.00770 -0.00002 0.27038 -0.02340 4 1PZ 0.03192 0.62641 0.68991 -0.03724 -0.00070 5 2 C 1S 0.00557 0.00025 -0.00092 -0.09770 -0.01413 6 1PX -0.02612 -0.04001 0.04920 0.10011 0.11347 7 1PY -0.33269 0.00737 0.00036 0.27038 0.02856 8 1PZ 0.03176 0.62644 -0.68990 0.03743 -0.00014 9 3 C 1S 0.00207 -0.00036 -0.00800 -0.01982 0.11407 10 1PX 0.00633 0.01558 -0.00965 -0.01946 0.23300 11 1PY 0.38161 -0.00590 0.01537 0.47347 -0.17233 12 1PZ 0.03439 -0.21395 0.01012 -0.06493 0.06379 13 4 C 1S -0.01660 -0.00370 0.02058 0.11100 0.05770 14 1PX 0.00596 0.04039 -0.01806 -0.13613 0.54809 15 1PY -0.33771 -0.03789 0.03036 0.31005 -0.18944 16 1PZ -0.04161 0.03998 -0.01120 -0.08342 -0.09692 17 5 C 1S 0.01657 0.00367 0.02053 0.11150 -0.05589 18 1PX 0.00415 0.04029 0.01795 0.12629 0.54978 19 1PY 0.33756 0.03786 0.03030 0.30652 0.19559 20 1PZ -0.04218 0.04009 0.01115 0.08446 -0.09575 21 6 C 1S -0.00216 0.00039 -0.00800 -0.01771 -0.11408 22 1PX 0.00787 0.01547 0.00961 0.01458 0.23266 23 1PY -0.38119 0.00600 0.01532 0.46974 0.18091 24 1PZ 0.03456 -0.21404 -0.01014 0.06369 0.06466 25 7 H 1S 0.24154 -0.00383 -0.00203 -0.15817 -0.08011 26 8 H 1S -0.24183 0.00385 -0.00199 -0.15948 0.07726 27 9 H 1S 0.04364 -0.13315 0.08196 -0.01191 0.13879 28 10 H 1S -0.03845 0.04037 -0.00442 0.00867 0.00189 29 11 H 1S -0.24273 -0.00101 0.00176 0.14676 -0.07859 30 12 H 1S -0.04320 0.13324 0.08204 -0.00970 -0.13902 31 13 H 1S 0.03887 -0.04050 -0.00444 0.00857 -0.00178 32 14 H 1S 0.24221 0.00111 0.00174 0.14534 0.08115 33 15 H 1S -0.06499 0.18917 -0.11216 0.00723 0.03363 34 16 H 1S 0.06529 -0.18923 -0.11216 0.00774 -0.03358 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21340 1 1 C 1S -0.17091 -0.16377 0.10588 0.05463 0.03633 2 1PX -0.17992 -0.12801 0.29111 -0.17624 0.01736 3 1PY 0.22572 0.28631 -0.15683 -0.03090 -0.01964 4 1PZ -0.02101 0.02410 0.00923 -0.03883 0.08691 5 2 C 1S 0.16955 -0.16525 -0.10556 -0.05474 0.03588 6 1PX -0.17841 0.12929 0.29060 -0.17624 -0.01813 7 1PY -0.22345 0.28858 0.15691 0.03084 -0.01940 8 1PZ -0.02132 -0.02380 0.00943 -0.03848 -0.08707 9 3 C 1S 0.01263 0.25482 0.14185 -0.01920 -0.01408 10 1PX -0.04113 0.40729 0.26169 -0.17399 -0.15961 11 1PY -0.43429 0.04618 0.12589 0.04973 0.01446 12 1PZ 0.08231 0.14244 0.14903 0.26700 0.38633 13 4 C 1S -0.20508 -0.12809 -0.19066 0.10842 0.02841 14 1PX -0.07761 0.12105 -0.18663 0.21376 0.07834 15 1PY -0.25491 -0.23811 -0.08538 0.21023 0.07371 16 1PZ 0.23694 0.11011 0.29447 0.10246 0.15226 17 5 C 1S 0.20424 -0.12906 0.19094 -0.10847 0.02807 18 1PX -0.07878 -0.12095 -0.18644 0.21462 -0.07773 19 1PY 0.25364 -0.24013 0.08563 -0.21034 0.07276 20 1PZ 0.23624 -0.11108 0.29484 0.10327 -0.15155 21 6 C 1S -0.01077 0.25458 -0.14232 0.01936 -0.01416 22 1PX -0.04485 -0.40678 0.26281 -0.17445 0.15881 23 1PY 0.43528 0.04186 -0.12538 -0.05012 0.01462 24 1PZ 0.08152 -0.14261 0.14931 0.26851 -0.38536 25 7 H 1S 0.04991 -0.05842 -0.13526 0.07786 -0.02207 26 8 H 1S -0.05064 -0.05786 0.13526 -0.07795 -0.02233 27 9 H 1S -0.07313 0.06508 -0.00737 -0.28956 -0.34382 28 10 H 1S -0.11205 -0.03956 -0.18264 -0.22287 -0.18788 29 11 H 1S 0.03374 -0.01102 -0.09420 -0.23210 0.12259 30 12 H 1S 0.07362 0.06472 0.00735 0.29085 -0.34267 31 13 H 1S 0.11195 -0.04014 0.18289 0.22375 -0.18675 32 14 H 1S -0.03345 -0.01071 0.09416 0.23123 0.12357 33 15 H 1S 0.00903 0.10246 0.16282 0.22813 0.33499 34 16 H 1S -0.00842 0.10245 -0.16325 -0.22938 0.33413 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22836 0.23395 0.23762 1 1 C 1S -0.14882 0.04765 0.43909 -0.23770 -0.07826 2 1PX -0.10278 0.01367 -0.26857 -0.19621 0.32167 3 1PY -0.16005 -0.02592 0.01123 -0.16134 0.32309 4 1PZ -0.02452 -0.02543 -0.01025 0.01089 0.01683 5 2 C 1S -0.14912 -0.04749 -0.43903 -0.23780 0.07809 6 1PX 0.10286 0.01351 -0.26859 0.19620 0.32236 7 1PY -0.15976 0.02604 -0.01163 -0.16068 -0.32274 8 1PZ 0.02444 -0.02539 -0.01019 -0.01095 0.01669 9 3 C 1S -0.12626 0.04623 0.28329 -0.06860 0.03426 10 1PX 0.11452 -0.02595 -0.01737 0.02594 -0.19925 11 1PY -0.02070 0.04421 0.01988 0.15823 -0.03658 12 1PZ -0.08072 0.31880 -0.08102 0.14719 0.01529 13 4 C 1S -0.12857 -0.01840 -0.05144 0.03243 -0.14519 14 1PX 0.14932 -0.07324 0.01649 -0.13681 0.03970 15 1PY 0.21230 -0.23753 -0.08437 -0.07637 0.14669 16 1PZ 0.18874 -0.25251 0.02692 -0.23809 -0.06380 17 5 C 1S -0.12869 0.01841 0.05146 0.03209 0.14539 18 1PX -0.14956 -0.07393 0.01651 0.13692 0.04027 19 1PY 0.21185 0.23742 0.08441 -0.07545 -0.14671 20 1PZ -0.18857 -0.25294 0.02726 0.23798 -0.06349 21 6 C 1S -0.12647 -0.04614 -0.28332 -0.06843 -0.03493 22 1PX -0.11450 -0.02557 -0.01729 -0.02598 -0.19961 23 1PY -0.02103 -0.04441 -0.01980 0.15817 0.03642 24 1PZ 0.08091 0.31892 -0.08092 -0.14689 0.01502 25 7 H 1S 0.28709 -0.02393 -0.20997 0.36693 -0.32552 26 8 H 1S 0.28713 0.02370 0.20985 0.36663 0.32584 27 9 H 1S 0.21484 -0.23398 -0.16107 -0.03297 -0.16113 28 10 H 1S -0.12431 0.26824 0.01037 0.19517 0.14811 29 11 H 1S 0.37415 0.27160 0.00158 -0.19422 -0.19190 30 12 H 1S 0.21511 0.23391 0.16103 -0.03318 0.16150 31 13 H 1S -0.12397 -0.26856 -0.01000 0.19527 -0.14802 32 14 H 1S 0.37434 -0.27133 -0.00178 -0.19493 0.19154 33 15 H 1S 0.03816 0.25044 -0.25785 0.18224 -0.06329 34 16 H 1S 0.03820 -0.25058 0.25774 0.18180 0.06414 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24169 0.24413 0.24681 1 1 C 1S -0.14763 0.06191 0.04967 0.23651 2 1PX -0.14463 0.09656 0.04332 -0.23035 3 1PY -0.02944 0.23149 0.03659 0.20087 4 1PZ -0.02341 0.01042 0.02343 -0.01835 5 2 C 1S -0.14750 -0.06217 0.05021 -0.23638 6 1PX 0.14470 0.09724 -0.04268 -0.23012 7 1PY -0.02913 -0.23130 0.03669 -0.20114 8 1PZ 0.02341 0.01043 -0.02338 -0.01849 9 3 C 1S 0.37890 -0.10690 0.07008 -0.30940 10 1PX -0.18822 -0.06612 -0.03347 0.17660 11 1PY 0.04324 0.05290 -0.08476 -0.02548 12 1PZ -0.09200 -0.01204 0.09188 0.05270 13 4 C 1S -0.00717 0.38463 -0.36135 -0.11641 14 1PX 0.05967 -0.00720 0.12232 -0.05368 15 1PY -0.01766 -0.10911 0.09239 0.10915 16 1PZ 0.08617 0.07715 -0.25063 -0.03929 17 5 C 1S -0.00597 -0.38455 -0.36176 0.11570 18 1PX -0.05966 -0.00760 -0.12235 -0.05377 19 1PY -0.01849 0.10895 0.09233 -0.10912 20 1PZ -0.08640 0.07664 0.25056 -0.03886 21 6 C 1S 0.37873 0.10796 0.06968 0.30941 22 1PX 0.18808 -0.06562 0.03311 0.17648 23 1PY 0.04373 -0.05307 -0.08490 0.02559 24 1PZ 0.09191 -0.01169 -0.09197 0.05243 25 7 H 1S 0.18919 -0.24407 -0.07375 -0.18800 26 8 H 1S 0.18908 0.24437 -0.07392 0.18777 27 9 H 1S -0.30991 0.03024 -0.10592 0.25764 28 10 H 1S -0.05657 -0.31242 0.41657 0.10864 29 11 H 1S 0.04462 0.29746 0.25484 -0.10268 30 12 H 1S -0.30967 -0.03097 -0.10541 -0.25763 31 13 H 1S -0.05754 0.31198 0.41673 -0.10793 32 14 H 1S 0.04577 -0.29743 0.25459 0.10320 33 15 H 1S -0.34393 0.04413 -0.00521 0.25744 34 16 H 1S -0.34376 -0.04511 -0.00484 -0.25731 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.04111 0.99950 3 1PY 0.04523 0.03498 1.02904 4 1PZ 0.00068 0.00121 0.00288 1.01835 5 2 C 1S 0.32664 -0.50994 -0.02097 -0.03228 1.10974 6 1PX 0.50996 -0.59495 -0.00904 -0.10649 -0.04119 7 1PY -0.02008 0.00780 0.13178 0.00122 0.04516 8 1PZ 0.03233 -0.10643 -0.00175 0.96761 -0.00065 9 3 C 1S 0.00064 0.00821 0.00951 0.00394 0.23081 10 1PX -0.00968 0.02023 -0.00431 0.01093 0.28197 11 1PY -0.00127 0.02486 0.01304 -0.00426 0.39344 12 1PZ 0.00112 0.00461 0.00017 -0.07084 0.03100 13 4 C 1S -0.02270 0.00738 0.01466 -0.01530 -0.00005 14 1PX -0.00671 -0.02204 0.01603 0.01371 -0.00661 15 1PY -0.01597 0.01600 0.00098 -0.01875 -0.00628 16 1PZ 0.01130 -0.00227 -0.01016 0.00684 -0.00628 17 5 C 1S -0.00004 0.00430 0.00578 -0.00311 -0.02269 18 1PX 0.00663 0.01039 0.01064 0.00758 0.00672 19 1PY -0.00627 -0.01222 0.01735 -0.00772 -0.01596 20 1PZ 0.00627 0.00396 0.00013 -0.00845 -0.01129 21 6 C 1S 0.23083 0.21647 -0.37378 0.01531 0.00064 22 1PX -0.28273 -0.15673 0.38522 -0.02502 0.00968 23 1PY 0.39294 0.34630 -0.46587 0.02596 -0.00126 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0.36039 16 1PZ 0.00396 -0.00014 -0.00845 -0.12933 -0.12710 17 5 C 1S -0.00742 0.01463 0.01527 -0.00374 -0.00569 18 1PX -0.02196 -0.01606 0.01364 0.00564 0.01583 19 1PY -0.01604 0.00092 0.01871 -0.00606 0.00742 20 1PZ -0.00228 0.01015 0.00682 0.01208 -0.00724 21 6 C 1S -0.00823 0.00950 -0.00393 -0.01992 -0.02066 22 1PX 0.02027 0.00431 0.01092 0.02068 0.02055 23 1PY -0.02485 0.01300 0.00429 -0.00820 -0.00832 24 1PZ 0.00461 -0.00013 -0.07086 0.00413 0.00449 25 7 H 1S -0.01720 0.00671 -0.00173 0.04600 0.05103 26 8 H 1S -0.41846 0.68264 -0.02999 -0.02031 -0.01851 27 9 H 1S -0.00458 0.00487 0.02943 0.50839 -0.66943 28 10 H 1S 0.00380 0.00192 -0.00793 0.00028 -0.00100 29 11 H 1S 0.00076 -0.00545 -0.00489 0.03532 0.03331 30 12 H 1S 0.03368 0.00075 0.08189 0.00647 0.00512 31 13 H 1S 0.00332 -0.00144 -0.00953 -0.00902 -0.00388 32 14 H 1S -0.02940 -0.04842 0.00415 -0.01011 -0.01048 33 15 H 1S 0.00177 0.00217 -0.04105 0.50239 -0.25345 34 16 H 1S 0.02785 0.00030 -0.10742 0.00073 0.00044 11 12 13 14 15 11 1PY 0.98992 12 1PZ 0.01997 1.13072 13 4 C 1S -0.34555 0.11802 1.08557 14 1PX 0.33504 -0.12147 -0.01499 1.00745 15 1PY -0.45844 0.18553 -0.03551 0.03965 1.03968 16 1PZ 0.19248 0.00704 0.02751 0.02910 0.03524 17 5 C 1S 0.00299 0.00952 0.20054 0.40132 0.01695 18 1PX -0.01827 -0.00454 -0.40135 -0.60102 -0.00863 19 1PY 0.01370 -0.01157 0.01621 0.00734 0.08796 20 1PZ -0.00462 0.00092 0.18189 0.31604 0.00281 21 6 C 1S -0.00824 -0.00414 -0.00373 -0.00561 -0.00608 22 1PX 0.00840 0.00451 0.00568 0.01581 -0.00741 23 1PY -0.02739 0.00057 0.00299 0.01826 0.01372 24 1PZ -0.00057 0.00468 -0.00952 -0.00458 0.01157 25 7 H 1S 0.06773 0.00577 0.00915 0.00195 0.00383 26 8 H 1S -0.02250 -0.00532 0.03288 -0.03027 0.05191 27 9 H 1S 0.08108 0.50348 -0.00941 -0.00298 -0.00845 28 10 H 1S 0.00639 -0.00803 0.50649 0.07859 0.00732 29 11 H 1S -0.05106 0.01383 -0.00980 -0.00538 -0.00663 30 12 H 1S -0.00095 -0.00317 0.03356 0.05800 -0.00127 31 13 H 1S 0.01295 -0.00689 0.00273 -0.00589 0.00614 32 14 H 1S 0.00312 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34 16 H 1S -0.00143 0.00228 -0.00766 -0.00111 -0.00843 21 22 23 24 25 21 6 C 1S 1.08175 22 1PX 0.04523 1.05372 23 1PY -0.00922 0.00685 0.98995 24 1PZ 0.01067 -0.02098 -0.02001 1.13078 25 7 H 1S -0.02031 0.01856 -0.02246 0.00530 0.86798 26 8 H 1S 0.04600 -0.05115 0.06764 -0.00573 -0.01713 27 9 H 1S 0.00648 -0.00512 -0.00096 0.00317 -0.00801 28 10 H 1S -0.00901 0.00385 0.01295 0.00688 -0.00045 29 11 H 1S -0.01011 0.01047 0.00312 0.00169 -0.01101 30 12 H 1S 0.50836 0.66898 0.08242 -0.50387 -0.00879 31 13 H 1S 0.00029 0.00098 0.00637 0.00804 0.00234 32 14 H 1S 0.03532 -0.03321 -0.05110 -0.01381 0.00893 33 15 H 1S 0.00073 -0.00045 0.00324 -0.00865 -0.00384 34 16 H 1S 0.50232 0.25423 -0.10164 0.79620 0.00897 26 27 28 29 30 26 8 H 1S 0.86797 27 9 H 1S -0.00880 0.86748 28 10 H 1S 0.00235 -0.01281 0.86757 29 11 H 1S 0.00894 -0.01137 -0.00650 0.87797 30 12 H 1S -0.00801 -0.00072 0.00579 0.00502 0.86746 31 13 H 1S -0.00045 0.00579 0.06388 0.01558 -0.01284 32 14 H 1S -0.01101 0.00500 0.01556 -0.00374 -0.01137 33 15 H 1S 0.00901 0.02183 0.06109 0.00233 0.01107 34 16 H 1S -0.00385 0.01106 0.01038 -0.01440 0.02185 31 32 33 34 31 13 H 1S 0.86756 32 14 H 1S -0.00651 0.87799 33 15 H 1S 0.01039 -0.01437 0.86094 34 16 H 1S 0.06112 0.00232 -0.01257 0.86094 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99950 3 1PY 0.00000 0.00000 1.02904 4 1PZ 0.00000 0.00000 0.00000 1.01835 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10974 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99963 7 1PY 0.00000 1.02892 8 1PZ 0.00000 0.00000 1.01836 9 3 C 1S 0.00000 0.00000 0.00000 1.08181 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05374 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98992 12 1PZ 0.00000 1.13072 13 4 C 1S 0.00000 0.00000 1.08557 14 1PX 0.00000 0.00000 0.00000 1.00745 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03968 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11251 17 5 C 1S 0.00000 1.08552 18 1PX 0.00000 0.00000 1.00764 19 1PY 0.00000 0.00000 0.00000 1.03955 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11257 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08175 22 1PX 0.00000 1.05372 23 1PY 0.00000 0.00000 0.98995 24 1PZ 0.00000 0.00000 0.00000 1.13078 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86798 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86797 27 9 H 1S 0.00000 0.86748 28 10 H 1S 0.00000 0.00000 0.86757 29 11 H 1S 0.00000 0.00000 0.00000 0.87797 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86746 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86756 32 14 H 1S 0.00000 0.87799 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86094 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99950 3 1PY 1.02904 4 1PZ 1.01835 5 2 C 1S 1.10974 6 1PX 0.99963 7 1PY 1.02892 8 1PZ 1.01836 9 3 C 1S 1.08181 10 1PX 1.05374 11 1PY 0.98992 12 1PZ 1.13072 13 4 C 1S 1.08557 14 1PX 1.00745 15 1PY 1.03968 16 1PZ 1.11251 17 5 C 1S 1.08552 18 1PX 1.00764 19 1PY 1.03955 20 1PZ 1.11257 21 6 C 1S 1.08175 22 1PX 1.05372 23 1PY 0.98995 24 1PZ 1.13078 25 7 H 1S 0.86798 26 8 H 1S 0.86797 27 9 H 1S 0.86748 28 10 H 1S 0.86757 29 11 H 1S 0.87797 30 12 H 1S 0.86746 31 13 H 1S 0.86756 32 14 H 1S 0.87799 33 15 H 1S 0.86094 34 16 H 1S 0.86094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156615 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156653 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245218 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245278 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256198 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867979 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867972 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867568 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867457 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867563 0.000000 0.000000 0.000000 14 H 0.000000 0.877986 0.000000 0.000000 15 H 0.000000 0.000000 0.860940 0.000000 16 H 0.000000 0.000000 0.000000 0.860937 Mulliken charges: 1 1 C -0.156615 2 C -0.156653 3 C -0.256187 4 C -0.245218 5 C -0.245278 6 C -0.256198 7 H 0.132021 8 H 0.132028 9 H 0.132522 10 H 0.132432 11 H 0.122029 12 H 0.132543 13 H 0.132437 14 H 0.122014 15 H 0.139060 16 H 0.139063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024594 2 C -0.024625 3 C 0.015394 4 C 0.009229 5 C 0.009188 6 C 0.015408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.3719 Z= -0.0003 Tot= 0.3719 N-N= 1.464385843084D+02 E-N=-2.509527926740D+02 KE=-2.116747457727D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074126 -1.102566 2 O -0.949905 -0.977639 3 O -0.943684 -0.961553 4 O -0.789530 -0.799995 5 O -0.765557 -0.783400 6 O -0.643674 -0.666769 7 O -0.613924 -0.609329 8 O -0.552630 -0.577833 9 O -0.528754 -0.535140 10 O -0.508121 -0.473751 11 O -0.486543 -0.479526 12 O -0.478261 -0.493950 13 O -0.472669 -0.473778 14 O -0.418426 -0.440533 15 O -0.411943 -0.426967 16 O -0.401295 -0.410101 17 O -0.345592 -0.370906 18 V 0.055735 -0.251857 19 V 0.151704 -0.185184 20 V 0.153738 -0.180256 21 V 0.169446 -0.180556 22 V 0.173650 -0.189195 23 V 0.182558 -0.194439 24 V 0.209036 -0.223909 25 V 0.213395 -0.229220 26 V 0.218692 -0.234947 27 V 0.224114 -0.217974 28 V 0.228361 -0.225509 29 V 0.233953 -0.211885 30 V 0.237615 -0.187462 31 V 0.239420 -0.235706 32 V 0.241692 -0.235140 33 V 0.244132 -0.229692 34 V 0.246815 -0.202488 Total kinetic energy from orbitals=-2.116747457727D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C6H10|MH4815|05-Feb-2018| 0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-0.9361470956,0.6918713545,0 .0563454599|C,0.3963138818,0.6829100477,-0.0532153505|C,1.2267526285,1 .9301157424,-0.139128966|C,0.4523853844,3.1839979314,0.2988100401|C,-0 .959639187,3.192375515,-0.3027883275|C,-1.7501884647,1.9500750715,0.13 79854164|H,-1.5113048339,-0.2308139301,0.1084863785|H,0.9593584516,-0. 2473694521,-0.1024947511|H,2.1404371577,1.8211581679,0.4779005807|H,0. 3858505264,3.2113037395,1.403490486|H,-1.4974552422,4.1100569993,-0.00 42919613|H,-2.6648741504,1.8512152797,-0.4792958722|H,-0.8925334821,3. 2161539551,-1.4075440607|H,1.0019966637,4.0938582252,-0.0020680263|H,1 .5780755734,2.0505954596,-1.1856536725|H,-2.1006029216,2.0782431435,1. 1839320664||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=5.433 e-009|RMSF=4.444e-005|Dipole=0.0008022,0.1463217,-0.0003318|PG=C01 [X( C6H10)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 18:53:09 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9361470956,0.6918713545,0.0563454599 C,0,0.3963138818,0.6829100477,-0.0532153505 C,0,1.2267526285,1.9301157424,-0.139128966 C,0,0.4523853844,3.1839979314,0.2988100401 C,0,-0.959639187,3.192375515,-0.3027883275 C,0,-1.7501884647,1.9500750715,0.1379854164 H,0,-1.5113048339,-0.2308139301,0.1084863785 H,0,0.9593584516,-0.2473694521,-0.1024947511 H,0,2.1404371577,1.8211581679,0.4779005807 H,0,0.3858505264,3.2113037395,1.403490486 H,0,-1.4974552422,4.1100569993,-0.0042919613 H,0,-2.6648741504,1.8512152797,-0.4792958722 H,0,-0.8925334821,3.2161539551,-1.4075440607 H,0,1.0019966637,4.0938582252,-0.0020680263 H,0,1.5780755734,2.0505954596,-1.1856536725 H,0,-2.1006029216,2.0782431435,1.1839320664 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5008 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5374 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1079 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.1105 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5349 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.107 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1047 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5371 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.107 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.1105 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4113 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6575 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 114.9248 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.4056 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.6646 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 114.9232 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.5039 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 110.0424 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 108.612 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.6913 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 109.8351 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 105.9396 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.8652 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5507 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 110.0929 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.6151 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.2698 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.3416 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.8763 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.2727 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.6027 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.0905 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.5547 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.3378 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.5204 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 110.041 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.6113 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.6925 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 109.8223 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 105.9355 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4739 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.5136 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4952 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4827 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 15.9041 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 138.5572 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -105.8978 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -165.0055 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -42.3525 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 73.1925 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 15.9572 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 138.5982 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -105.8506 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -164.9696 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -42.3286 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 73.2226 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -44.2479 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 76.8565 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -166.5388 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -167.0862 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.9818 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 70.6228 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 76.8629 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) -162.0327 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) -45.428 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 59.3296 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -178.4762 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) -61.7407 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -61.7368 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 60.4574 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,13) 177.1929 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) -178.4825 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,11) -56.2884 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,13) 60.4471 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -44.2029 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -167.0517 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 76.9091 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -166.5031 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 70.648 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) -45.3912 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 76.8958 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,12) -45.953 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,16) -161.9923 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936147 0.691871 0.056345 2 6 0 0.396314 0.682910 -0.053215 3 6 0 1.226753 1.930116 -0.139129 4 6 0 0.452385 3.183998 0.298810 5 6 0 -0.959639 3.192376 -0.302788 6 6 0 -1.750188 1.950075 0.137985 7 1 0 -1.511305 -0.230814 0.108486 8 1 0 0.959358 -0.247369 -0.102495 9 1 0 2.140437 1.821158 0.477901 10 1 0 0.385851 3.211304 1.403490 11 1 0 -1.497455 4.110057 -0.004292 12 1 0 -2.664874 1.851215 -0.479296 13 1 0 -0.892533 3.216154 -1.407544 14 1 0 1.001997 4.093858 -0.002068 15 1 0 1.578076 2.050595 -1.185654 16 1 0 -2.100603 2.078243 1.183932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336988 0.000000 3 C 2.499919 1.500844 0.000000 4 C 2.863129 2.526362 1.537419 0.000000 5 C 2.526272 2.863270 2.529900 1.534863 0.000000 6 C 1.500801 2.499947 2.989878 2.529775 1.537062 7 H 1.088519 2.121332 3.496840 3.943760 3.491663 8 H 2.121402 1.088516 2.194148 3.491754 3.943921 9 H 3.304295 2.149339 1.107888 2.176907 3.478532 10 H 3.148018 2.918026 2.174450 1.107019 2.173037 11 H 3.464497 3.915877 3.491652 2.179756 1.104756 12 H 2.149299 3.304142 3.907262 3.478371 2.176624 13 H 2.918369 3.148437 2.784627 2.172898 1.107047 14 H 3.915779 3.464684 2.179698 1.104738 2.179706 15 H 3.116089 2.132965 1.110476 2.180691 2.919436 16 H 2.132941 3.116421 3.583815 2.919569 2.180235 6 7 8 9 10 6 C 0.000000 7 H 2.194131 0.000000 8 H 3.496890 2.479711 0.000000 9 H 3.907573 4.205030 2.451655 0.000000 10 H 2.784756 4.138165 3.815668 2.422353 0.000000 11 H 2.179367 4.342358 5.003273 4.325024 2.517231 12 H 1.107908 2.451745 4.204890 4.899811 3.834273 13 H 2.174210 3.816126 4.138678 3.834035 3.088075 14 H 3.491410 5.003169 4.342598 2.586809 1.770348 15 H 3.583220 4.052641 2.614706 1.770962 3.077712 16 H 1.110505 2.614498 4.052990 4.307086 2.741256 11 12 13 14 15 11 H 0.000000 12 H 2.586670 0.000000 13 H 1.770342 2.421961 0.000000 14 H 2.499505 4.324712 2.516937 0.000000 15 H 3.885343 4.305963 2.740743 2.430569 0.000000 16 H 2.429801 1.770952 3.077340 3.885283 4.375886 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 0.665817 1.307608 0.044121 2 6 0 -0.668272 1.306471 -0.043860 3 6 0 -1.490637 0.052983 -0.114673 4 6 0 -0.699923 -1.194457 0.312318 5 6 0 0.702203 -1.193165 -0.312056 6 6 0 1.490465 0.055631 0.114223 7 1 0 1.234823 2.234632 0.085727 8 1 0 -1.238986 2.232453 -0.085239 9 1 0 -2.395006 0.156008 0.516928 10 1 0 -0.615317 -1.219678 1.415812 11 1 0 1.251631 -2.106379 -0.021101 12 1 0 2.394275 0.160425 -0.517919 13 1 0 0.617407 -1.219030 -1.415548 14 1 0 -1.247509 -2.108824 0.021578 15 1 0 -1.857939 -0.071618 -1.155211 16 1 0 1.858710 -0.068416 1.154526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110127 4.5408739 2.5446251 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.258211712024 2.471021120621 0.083376263931 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 -1.262851725716 2.468872840439 -0.082882546821 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 -2.816896197280 0.100123058871 -0.216699845235 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 -1.322663722259 -2.257196552576 0.590196385696 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.326971838083 -2.254754501085 -0.589699760699 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 C6 Shell 6 SP 6 bf 21 - 24 2.816570039904 0.105127131855 0.215850379045 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.333477496481 4.222843308436 0.161999926224 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 26 - 26 -2.341343760774 4.218724110894 -0.161077745527 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 27 - 27 -4.525905517629 0.294811540932 0.976852810935 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 28 - 28 -1.162780902457 -2.304858135589 2.675496140003 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 H11 Shell 11 S 6 bf 29 - 29 2.365240047119 -3.980478650056 -0.039874194535 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 H12 Shell 12 S 6 bf 30 - 30 4.524524760054 0.303158654550 -0.978725337884 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 31 - 31 1.166730468038 -2.303633623088 -2.674997272165 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.357449752217 -3.985098944011 0.040776013566 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.510996733259 -0.135338439500 -2.183033092006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.512452226101 -0.129288411311 2.181737495891 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 146.4385843084 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: "H:\Third Year\Computational Laboratory\mhardstex1_ts_cyclohexene_pm6optt_attempt1.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) = -0.618497543894E-02 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.59D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.38D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.71 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 -- -1.07413 -0.94990 -0.94368 -0.78953 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61392 -0.55263 -0.52875 -0.50812 Alpha occ. eigenvalues -- -0.48654 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15374 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24169 Alpha virt. eigenvalues -- 0.24413 0.24681 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07413 -0.94990 -0.94368 -0.78953 -0.76556 1 1 C 1S 0.33893 -0.20345 0.45432 -0.18057 -0.25625 2 1PX -0.06319 -0.16423 -0.13768 0.22764 -0.18890 3 1PY -0.09568 0.08125 0.05749 -0.17447 -0.01223 4 1PZ -0.00422 -0.00984 -0.00667 0.01876 -0.04221 5 2 C 1S 0.33883 0.20672 0.45289 -0.18016 0.25658 6 1PX 0.06343 -0.16308 0.13872 -0.22763 -0.18848 7 1PY -0.09553 -0.08120 0.05826 -0.17487 0.01228 8 1PZ 0.00418 -0.00984 0.00672 -0.01894 -0.04220 9 3 C 1S 0.35163 0.47050 0.01268 0.37340 0.06204 10 1PX 0.09826 -0.01237 0.01782 -0.14539 -0.01432 11 1PY -0.01002 0.00276 0.18621 0.02910 0.26144 12 1PZ 0.01707 0.01382 -0.01434 -0.02732 -0.08788 13 4 C 1S 0.37231 0.22535 -0.36425 -0.20742 -0.36617 14 1PX 0.04595 -0.15049 -0.06347 -0.15557 0.16481 15 1PY 0.07606 0.07424 0.06379 0.15968 0.05117 16 1PZ -0.04221 -0.00831 0.02670 -0.00511 -0.11792 17 5 C 1S 0.37250 -0.22749 -0.36280 -0.20685 0.36636 18 1PX -0.04597 -0.15004 0.06432 0.15553 0.16473 19 1PY 0.07606 -0.07415 0.06439 0.15993 -0.05113 20 1PZ 0.04219 -0.00844 -0.02664 0.00487 -0.11794 21 6 C 1S 0.35193 -0.47027 0.01580 0.37314 -0.06265 22 1PX -0.09826 -0.01257 -0.01805 0.14530 -0.01408 23 1PY -0.01027 -0.00150 0.18629 0.02900 -0.26161 24 1PZ -0.01704 0.01388 0.01427 0.02710 -0.08795 25 7 H 1S 0.10645 -0.10267 0.19841 -0.09737 -0.18331 26 8 H 1S 0.10641 0.10407 0.19767 -0.09708 0.18351 27 9 H 1S 0.12822 0.22270 0.00325 0.22809 0.01957 28 10 H 1S 0.15396 0.08902 -0.15337 -0.10301 -0.22759 29 11 H 1S 0.13759 -0.11204 -0.18018 -0.12487 0.22136 30 12 H 1S 0.12835 -0.22261 0.00475 0.22797 -0.01993 31 13 H 1S 0.15403 -0.08988 -0.15282 -0.10268 0.22767 32 14 H 1S 0.13751 0.11095 -0.18091 -0.12521 -0.22122 33 15 H 1S 0.13928 0.20672 -0.00224 0.20606 0.06201 34 16 H 1S 0.13939 -0.20669 -0.00088 0.20588 -0.06233 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61392 -0.55263 -0.52875 -0.50812 1 1 C 1S -0.25457 0.01576 -0.14191 -0.00052 0.00385 2 1PX -0.17402 0.18351 -0.06947 -0.06648 0.46473 3 1PY -0.10015 0.36204 -0.11029 0.01719 -0.04173 4 1PZ 0.06524 0.01107 -0.15695 -0.08682 0.01325 5 2 C 1S 0.25458 0.01569 0.14190 -0.00086 0.00382 6 1PX -0.17432 -0.18409 -0.06972 0.06659 -0.46466 7 1PY 0.09988 0.36165 0.11018 0.01696 -0.04240 8 1PZ 0.06527 -0.01098 -0.15671 0.08723 -0.01315 9 3 C 1S -0.16412 0.00409 -0.11724 -0.00845 -0.02501 10 1PX 0.11759 -0.31388 0.20619 -0.04396 0.11060 11 1PY 0.16433 -0.00054 -0.06467 -0.06001 0.30187 12 1PZ 0.19081 -0.01231 -0.25270 0.44398 0.10579 13 4 C 1S 0.13326 0.01384 0.12669 0.00840 0.04553 14 1PX 0.06070 -0.12867 -0.14897 -0.20574 0.30950 15 1PY -0.05462 -0.26611 -0.16457 0.14201 0.02846 16 1PZ 0.29143 0.03625 -0.23865 0.26239 0.05538 17 5 C 1S -0.13328 0.01384 -0.12668 0.00866 0.04568 18 1PX 0.06082 0.12915 -0.14902 0.20571 -0.30956 19 1PY 0.05485 -0.26595 0.16441 0.14197 0.02772 20 1PZ 0.29139 -0.03630 -0.23933 -0.26206 -0.05541 21 6 C 1S 0.16413 0.00402 0.11723 -0.00869 -0.02498 22 1PX 0.11805 0.31393 0.20605 0.04339 -0.11147 23 1PY -0.16412 0.00010 0.06520 -0.06006 0.30173 24 1PZ 0.19071 0.01222 -0.25383 -0.44345 -0.10541 25 7 H 1S -0.23656 0.27352 -0.17096 -0.01741 0.16165 26 8 H 1S 0.23665 0.27342 0.17095 -0.01786 0.16175 27 9 H 1S -0.05873 0.16968 -0.28136 0.20132 -0.01255 28 10 H 1S 0.25364 0.03048 -0.11154 0.17197 0.07827 29 11 H 1S -0.02320 0.19008 -0.25651 -0.05734 -0.11932 30 12 H 1S 0.05875 0.16963 0.28184 0.20071 -0.01279 31 13 H 1S -0.25365 0.03058 0.11196 0.17175 0.07839 32 14 H 1S 0.02324 0.19006 0.25639 -0.05786 -0.11946 33 15 H 1S -0.22966 0.08175 0.06664 -0.28354 -0.13597 34 16 H 1S 0.22965 0.08181 -0.06727 -0.28336 -0.13583 11 12 13 14 15 O O O O O Eigenvalues -- -0.48654 -0.47826 -0.47267 -0.41843 -0.41194 1 1 C 1S -0.07100 -0.03483 -0.04218 -0.00499 0.02505 2 1PX 0.04350 -0.03539 -0.00542 -0.11724 0.23216 3 1PY 0.33621 -0.07346 0.28193 0.00730 -0.03002 4 1PZ 0.00849 0.26861 0.01322 -0.06589 -0.00266 5 2 C 1S -0.07107 0.03487 0.04201 -0.00497 0.02503 6 1PX -0.04410 -0.03533 -0.00511 0.11723 -0.23214 7 1PY 0.33669 0.07325 -0.28128 0.00750 -0.03143 8 1PZ -0.00834 0.26866 0.01310 0.06559 0.00246 9 3 C 1S 0.01569 -0.01628 0.09655 0.01746 0.03024 10 1PX 0.04397 0.01629 0.45973 -0.16501 0.29208 11 1PY -0.32294 -0.09606 -0.00617 0.00834 -0.07609 12 1PZ -0.03173 0.35523 0.04750 0.24103 0.11387 13 4 C 1S 0.06611 -0.01042 0.04041 0.03229 0.00487 14 1PX 0.09544 -0.15595 -0.00814 0.27516 -0.36352 15 1PY 0.39075 0.03183 0.28905 -0.04171 0.00559 16 1PZ -0.08585 -0.31760 -0.03384 -0.39087 -0.24322 17 5 C 1S 0.06612 0.01038 -0.04025 0.03226 0.00489 18 1PX -0.09623 -0.15579 -0.00793 -0.27496 0.36355 19 1PY 0.39138 -0.03218 -0.28812 -0.04236 0.00718 20 1PZ 0.08578 -0.31717 -0.03373 0.39111 0.24310 21 6 C 1S 0.01590 0.01634 -0.09652 0.01744 0.03015 22 1PX -0.04433 0.01627 0.45959 0.16500 -0.29185 23 1PY -0.32308 0.09584 0.00639 0.00881 -0.07760 24 1PZ 0.03150 0.35518 0.04742 -0.24121 -0.11376 25 7 H 1S 0.19552 -0.07638 0.16602 -0.05314 0.10213 26 8 H 1S 0.19584 0.07627 -0.16559 -0.05311 0.10140 27 9 H 1S -0.05360 0.12857 -0.21960 0.23829 -0.13840 28 10 H 1S -0.02923 -0.24724 -0.00990 -0.29154 -0.22944 29 11 H 1S -0.23284 -0.09822 0.15548 0.01735 0.20783 30 12 H 1S -0.05402 -0.12856 0.21939 0.23843 -0.13840 31 13 H 1S -0.02930 0.24694 0.01003 -0.29169 -0.22940 32 14 H 1S -0.23233 0.09831 -0.15614 0.01712 0.20841 33 15 H 1S 0.04750 -0.25468 -0.09819 -0.14069 -0.15072 34 16 H 1S 0.04720 0.25467 0.09841 -0.14071 -0.15070 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34559 0.05574 0.15170 0.15374 1 1 C 1S -0.00562 -0.00021 -0.00085 -0.09775 0.01233 2 1PX -0.02725 -0.03988 -0.04914 -0.10228 0.11168 3 1PY 0.33261 -0.00770 -0.00002 0.27038 -0.02340 4 1PZ 0.03192 0.62641 0.68991 -0.03724 -0.00070 5 2 C 1S 0.00557 0.00025 -0.00092 -0.09770 -0.01413 6 1PX -0.02612 -0.04001 0.04920 0.10011 0.11347 7 1PY -0.33269 0.00737 0.00036 0.27038 0.02856 8 1PZ 0.03176 0.62644 -0.68990 0.03743 -0.00014 9 3 C 1S 0.00207 -0.00036 -0.00800 -0.01982 0.11407 10 1PX 0.00633 0.01558 -0.00965 -0.01946 0.23300 11 1PY 0.38161 -0.00590 0.01537 0.47347 -0.17233 12 1PZ 0.03439 -0.21395 0.01012 -0.06493 0.06379 13 4 C 1S -0.01660 -0.00370 0.02058 0.11100 0.05770 14 1PX 0.00596 0.04039 -0.01806 -0.13613 0.54809 15 1PY -0.33771 -0.03789 0.03036 0.31005 -0.18944 16 1PZ -0.04161 0.03998 -0.01120 -0.08342 -0.09692 17 5 C 1S 0.01657 0.00367 0.02053 0.11150 -0.05589 18 1PX 0.00415 0.04029 0.01795 0.12628 0.54978 19 1PY 0.33756 0.03786 0.03030 0.30652 0.19559 20 1PZ -0.04218 0.04009 0.01115 0.08446 -0.09575 21 6 C 1S -0.00216 0.00039 -0.00800 -0.01771 -0.11408 22 1PX 0.00787 0.01547 0.00961 0.01458 0.23266 23 1PY -0.38119 0.00600 0.01532 0.46974 0.18091 24 1PZ 0.03456 -0.21404 -0.01014 0.06369 0.06466 25 7 H 1S 0.24154 -0.00383 -0.00203 -0.15817 -0.08011 26 8 H 1S -0.24183 0.00385 -0.00199 -0.15948 0.07726 27 9 H 1S 0.04364 -0.13315 0.08196 -0.01191 0.13879 28 10 H 1S -0.03845 0.04037 -0.00442 0.00867 0.00189 29 11 H 1S -0.24273 -0.00101 0.00176 0.14676 -0.07859 30 12 H 1S -0.04320 0.13324 0.08204 -0.00970 -0.13902 31 13 H 1S 0.03887 -0.04050 -0.00444 0.00857 -0.00178 32 14 H 1S 0.24221 0.00111 0.00174 0.14534 0.08115 33 15 H 1S -0.06499 0.18917 -0.11216 0.00723 0.03363 34 16 H 1S 0.06529 -0.18923 -0.11216 0.00774 -0.03358 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21340 1 1 C 1S -0.17091 -0.16377 0.10588 0.05463 0.03633 2 1PX -0.17992 -0.12801 0.29111 -0.17624 0.01736 3 1PY 0.22572 0.28631 -0.15683 -0.03090 -0.01964 4 1PZ -0.02101 0.02410 0.00923 -0.03883 0.08691 5 2 C 1S 0.16955 -0.16525 -0.10556 -0.05474 0.03588 6 1PX -0.17841 0.12929 0.29060 -0.17624 -0.01813 7 1PY -0.22345 0.28858 0.15691 0.03084 -0.01940 8 1PZ -0.02132 -0.02380 0.00943 -0.03848 -0.08707 9 3 C 1S 0.01263 0.25482 0.14185 -0.01920 -0.01408 10 1PX -0.04113 0.40729 0.26169 -0.17399 -0.15961 11 1PY -0.43429 0.04618 0.12589 0.04973 0.01446 12 1PZ 0.08231 0.14244 0.14903 0.26700 0.38633 13 4 C 1S -0.20508 -0.12809 -0.19066 0.10842 0.02841 14 1PX -0.07761 0.12105 -0.18663 0.21376 0.07834 15 1PY -0.25491 -0.23811 -0.08538 0.21023 0.07371 16 1PZ 0.23694 0.11011 0.29447 0.10246 0.15226 17 5 C 1S 0.20424 -0.12906 0.19094 -0.10847 0.02807 18 1PX -0.07878 -0.12095 -0.18644 0.21462 -0.07773 19 1PY 0.25364 -0.24013 0.08563 -0.21034 0.07276 20 1PZ 0.23624 -0.11108 0.29484 0.10327 -0.15155 21 6 C 1S -0.01077 0.25458 -0.14232 0.01936 -0.01416 22 1PX -0.04485 -0.40678 0.26281 -0.17445 0.15881 23 1PY 0.43528 0.04186 -0.12538 -0.05012 0.01462 24 1PZ 0.08152 -0.14261 0.14931 0.26851 -0.38536 25 7 H 1S 0.04991 -0.05842 -0.13526 0.07786 -0.02207 26 8 H 1S -0.05064 -0.05786 0.13526 -0.07795 -0.02233 27 9 H 1S -0.07313 0.06508 -0.00737 -0.28956 -0.34382 28 10 H 1S -0.11205 -0.03956 -0.18264 -0.22287 -0.18788 29 11 H 1S 0.03374 -0.01102 -0.09420 -0.23210 0.12259 30 12 H 1S 0.07362 0.06472 0.00735 0.29085 -0.34267 31 13 H 1S 0.11195 -0.04014 0.18289 0.22375 -0.18675 32 14 H 1S -0.03345 -0.01071 0.09416 0.23123 0.12357 33 15 H 1S 0.00903 0.10246 0.16282 0.22813 0.33499 34 16 H 1S -0.00842 0.10245 -0.16325 -0.22938 0.33413 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22836 0.23395 0.23762 1 1 C 1S -0.14882 0.04765 0.43909 -0.23770 -0.07826 2 1PX -0.10278 0.01367 -0.26857 -0.19621 0.32167 3 1PY -0.16005 -0.02592 0.01123 -0.16134 0.32309 4 1PZ -0.02452 -0.02543 -0.01024 0.01089 0.01683 5 2 C 1S -0.14912 -0.04749 -0.43903 -0.23780 0.07809 6 1PX 0.10286 0.01351 -0.26859 0.19620 0.32236 7 1PY -0.15976 0.02604 -0.01163 -0.16068 -0.32274 8 1PZ 0.02444 -0.02539 -0.01019 -0.01095 0.01669 9 3 C 1S -0.12626 0.04623 0.28329 -0.06860 0.03426 10 1PX 0.11452 -0.02595 -0.01737 0.02594 -0.19925 11 1PY -0.02070 0.04421 0.01988 0.15823 -0.03658 12 1PZ -0.08072 0.31880 -0.08102 0.14719 0.01529 13 4 C 1S -0.12857 -0.01840 -0.05144 0.03243 -0.14519 14 1PX 0.14932 -0.07324 0.01649 -0.13681 0.03970 15 1PY 0.21230 -0.23753 -0.08437 -0.07637 0.14669 16 1PZ 0.18874 -0.25251 0.02692 -0.23809 -0.06380 17 5 C 1S -0.12869 0.01841 0.05146 0.03209 0.14539 18 1PX -0.14956 -0.07393 0.01651 0.13692 0.04027 19 1PY 0.21185 0.23742 0.08441 -0.07545 -0.14671 20 1PZ -0.18857 -0.25294 0.02726 0.23798 -0.06349 21 6 C 1S -0.12647 -0.04614 -0.28332 -0.06843 -0.03493 22 1PX -0.11450 -0.02557 -0.01729 -0.02598 -0.19961 23 1PY -0.02103 -0.04441 -0.01980 0.15817 0.03642 24 1PZ 0.08091 0.31892 -0.08092 -0.14689 0.01502 25 7 H 1S 0.28709 -0.02393 -0.20997 0.36693 -0.32552 26 8 H 1S 0.28713 0.02370 0.20985 0.36663 0.32584 27 9 H 1S 0.21484 -0.23398 -0.16107 -0.03297 -0.16113 28 10 H 1S -0.12431 0.26824 0.01037 0.19517 0.14811 29 11 H 1S 0.37415 0.27159 0.00157 -0.19422 -0.19190 30 12 H 1S 0.21511 0.23391 0.16103 -0.03318 0.16150 31 13 H 1S -0.12397 -0.26856 -0.01000 0.19527 -0.14802 32 14 H 1S 0.37434 -0.27133 -0.00178 -0.19493 0.19154 33 15 H 1S 0.03816 0.25044 -0.25785 0.18224 -0.06329 34 16 H 1S 0.03820 -0.25058 0.25774 0.18180 0.06414 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24169 0.24413 0.24681 1 1 C 1S -0.14763 0.06191 0.04967 0.23651 2 1PX -0.14463 0.09656 0.04332 -0.23035 3 1PY -0.02944 0.23149 0.03659 0.20087 4 1PZ -0.02341 0.01042 0.02343 -0.01835 5 2 C 1S -0.14750 -0.06217 0.05021 -0.23638 6 1PX 0.14470 0.09724 -0.04268 -0.23012 7 1PY -0.02913 -0.23130 0.03669 -0.20114 8 1PZ 0.02341 0.01043 -0.02338 -0.01849 9 3 C 1S 0.37890 -0.10690 0.07008 -0.30940 10 1PX -0.18822 -0.06612 -0.03347 0.17660 11 1PY 0.04324 0.05290 -0.08476 -0.02548 12 1PZ -0.09200 -0.01204 0.09188 0.05270 13 4 C 1S -0.00717 0.38463 -0.36135 -0.11641 14 1PX 0.05967 -0.00720 0.12232 -0.05368 15 1PY -0.01766 -0.10911 0.09239 0.10915 16 1PZ 0.08617 0.07715 -0.25063 -0.03929 17 5 C 1S -0.00597 -0.38455 -0.36176 0.11570 18 1PX -0.05966 -0.00760 -0.12235 -0.05377 19 1PY -0.01849 0.10895 0.09233 -0.10912 20 1PZ -0.08640 0.07664 0.25056 -0.03886 21 6 C 1S 0.37873 0.10796 0.06968 0.30941 22 1PX 0.18808 -0.06562 0.03311 0.17648 23 1PY 0.04373 -0.05307 -0.08490 0.02559 24 1PZ 0.09191 -0.01169 -0.09197 0.05243 25 7 H 1S 0.18919 -0.24407 -0.07375 -0.18800 26 8 H 1S 0.18908 0.24437 -0.07392 0.18777 27 9 H 1S -0.30991 0.03024 -0.10592 0.25764 28 10 H 1S -0.05657 -0.31242 0.41657 0.10864 29 11 H 1S 0.04462 0.29746 0.25484 -0.10268 30 12 H 1S -0.30967 -0.03097 -0.10541 -0.25763 31 13 H 1S -0.05754 0.31198 0.41673 -0.10793 32 14 H 1S 0.04577 -0.29743 0.25459 0.10320 33 15 H 1S -0.34393 0.04413 -0.00521 0.25744 34 16 H 1S -0.34376 -0.04511 -0.00484 -0.25731 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.04111 0.99950 3 1PY 0.04523 0.03498 1.02904 4 1PZ 0.00068 0.00121 0.00288 1.01835 5 2 C 1S 0.32664 -0.50994 -0.02097 -0.03228 1.10974 6 1PX 0.50996 -0.59495 -0.00904 -0.10649 -0.04119 7 1PY -0.02008 0.00780 0.13178 0.00122 0.04516 8 1PZ 0.03233 -0.10643 -0.00175 0.96761 -0.00065 9 3 C 1S 0.00064 0.00821 0.00951 0.00394 0.23081 10 1PX -0.00968 0.02023 -0.00431 0.01093 0.28197 11 1PY -0.00127 0.02486 0.01304 -0.00426 0.39344 12 1PZ 0.00112 0.00461 0.00017 -0.07084 0.03100 13 4 C 1S -0.02270 0.00738 0.01466 -0.01530 -0.00005 14 1PX -0.00671 -0.02204 0.01603 0.01371 -0.00661 15 1PY -0.01597 0.01600 0.00098 -0.01875 -0.00628 16 1PZ 0.01130 -0.00227 -0.01016 0.00684 -0.00628 17 5 C 1S -0.00004 0.00430 0.00578 -0.00311 -0.02269 18 1PX 0.00663 0.01039 0.01064 0.00758 0.00672 19 1PY -0.00627 -0.01222 0.01735 -0.00772 -0.01596 20 1PZ 0.00627 0.00396 0.00013 -0.00845 -0.01129 21 6 C 1S 0.23083 0.21647 -0.37378 0.01531 0.00064 22 1PX -0.28273 -0.15673 0.38522 -0.02502 0.00968 23 1PY 0.39294 0.34630 -0.46587 0.02596 -0.00126 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0.36039 16 1PZ 0.00396 -0.00014 -0.00845 -0.12933 -0.12710 17 5 C 1S -0.00742 0.01463 0.01527 -0.00374 -0.00569 18 1PX -0.02196 -0.01606 0.01364 0.00564 0.01583 19 1PY -0.01604 0.00092 0.01871 -0.00606 0.00742 20 1PZ -0.00228 0.01015 0.00682 0.01208 -0.00724 21 6 C 1S -0.00823 0.00950 -0.00393 -0.01992 -0.02066 22 1PX 0.02027 0.00431 0.01092 0.02068 0.02055 23 1PY -0.02485 0.01300 0.00429 -0.00820 -0.00832 24 1PZ 0.00461 -0.00013 -0.07086 0.00413 0.00449 25 7 H 1S -0.01720 0.00671 -0.00173 0.04600 0.05103 26 8 H 1S -0.41846 0.68264 -0.02999 -0.02031 -0.01851 27 9 H 1S -0.00458 0.00487 0.02943 0.50839 -0.66943 28 10 H 1S 0.00380 0.00192 -0.00793 0.00028 -0.00100 29 11 H 1S 0.00076 -0.00545 -0.00489 0.03532 0.03331 30 12 H 1S 0.03368 0.00075 0.08189 0.00647 0.00512 31 13 H 1S 0.00332 -0.00144 -0.00953 -0.00902 -0.00388 32 14 H 1S -0.02940 -0.04842 0.00415 -0.01011 -0.01048 33 15 H 1S 0.00177 0.00217 -0.04105 0.50239 -0.25345 34 16 H 1S 0.02785 0.00030 -0.10742 0.00073 0.00044 11 12 13 14 15 11 1PY 0.98992 12 1PZ 0.01997 1.13072 13 4 C 1S -0.34555 0.11802 1.08557 14 1PX 0.33504 -0.12147 -0.01499 1.00745 15 1PY -0.45844 0.18553 -0.03551 0.03965 1.03968 16 1PZ 0.19248 0.00704 0.02751 0.02910 0.03524 17 5 C 1S 0.00299 0.00952 0.20054 0.40132 0.01695 18 1PX -0.01827 -0.00454 -0.40135 -0.60102 -0.00863 19 1PY 0.01370 -0.01157 0.01621 0.00734 0.08796 20 1PZ -0.00462 0.00092 0.18189 0.31604 0.00281 21 6 C 1S -0.00824 -0.00414 -0.00373 -0.00561 -0.00608 22 1PX 0.00840 0.00451 0.00568 0.01581 -0.00741 23 1PY -0.02739 0.00057 0.00299 0.01826 0.01372 24 1PZ -0.00057 0.00468 -0.00952 -0.00458 0.01157 25 7 H 1S 0.06773 0.00577 0.00915 0.00195 0.00383 26 8 H 1S -0.02250 -0.00532 0.03288 -0.03027 0.05191 27 9 H 1S 0.08108 0.50348 -0.00941 -0.00298 -0.00845 28 10 H 1S 0.00639 -0.00803 0.50649 0.07859 0.00732 29 11 H 1S -0.05106 0.01383 -0.00980 -0.00538 -0.00663 30 12 H 1S -0.00095 -0.00317 0.03356 0.05800 -0.00127 31 13 H 1S 0.01295 -0.00689 0.00273 -0.00589 0.00614 32 14 H 1S 0.00312 -0.00171 0.51240 -0.41596 -0.68797 33 15 H 1S -0.10210 -0.79635 0.00227 0.00769 -0.00112 34 16 H 1S 0.00324 0.00864 -0.00161 -0.00449 0.00536 16 17 18 19 20 16 1PZ 1.11251 17 5 C 1S -0.18185 1.08552 18 1PX 0.31597 0.01504 1.00764 19 1PY -0.00225 -0.03551 -0.03969 1.03955 20 1PZ -0.06755 -0.02749 0.02918 -0.03514 1.11257 21 6 C 1S -0.01208 0.20021 0.20991 0.36617 0.12917 22 1PX -0.00724 -0.24359 -0.13350 -0.35990 -0.12658 23 1PY 0.00460 -0.34609 -0.33443 -0.45977 -0.19244 24 1PZ 0.00093 -0.11790 -0.12099 -0.18555 0.00726 25 7 H 1S -0.00498 0.03289 0.03016 0.05198 0.01595 26 8 H 1S -0.01597 0.00915 -0.00195 0.00383 0.00498 27 9 H 1S 0.00449 0.03354 -0.05796 -0.00137 0.01730 28 10 H 1S 0.84294 0.00272 0.00590 0.00614 -0.00810 29 11 H 1S 0.00639 0.51237 0.41731 -0.68710 0.25529 30 12 H 1S -0.01731 -0.00941 0.00302 -0.00843 -0.00448 31 13 H 1S 0.00807 0.50643 -0.07876 0.00678 -0.84296 32 14 H 1S -0.25513 -0.00980 0.00540 -0.00662 -0.00639 33 15 H 1S 0.00845 -0.00163 0.00450 0.00536 0.00141 34 16 H 1S -0.00143 0.00228 -0.00766 -0.00111 -0.00843 21 22 23 24 25 21 6 C 1S 1.08175 22 1PX 0.04523 1.05372 23 1PY -0.00922 0.00685 0.98995 24 1PZ 0.01067 -0.02098 -0.02001 1.13078 25 7 H 1S -0.02031 0.01856 -0.02246 0.00530 0.86798 26 8 H 1S 0.04600 -0.05115 0.06764 -0.00573 -0.01713 27 9 H 1S 0.00648 -0.00512 -0.00096 0.00317 -0.00801 28 10 H 1S -0.00901 0.00385 0.01295 0.00688 -0.00045 29 11 H 1S -0.01011 0.01047 0.00312 0.00169 -0.01101 30 12 H 1S 0.50836 0.66898 0.08242 -0.50387 -0.00879 31 13 H 1S 0.00029 0.00098 0.00637 0.00804 0.00234 32 14 H 1S 0.03532 -0.03321 -0.05110 -0.01381 0.00893 33 15 H 1S 0.00073 -0.00045 0.00324 -0.00865 -0.00384 34 16 H 1S 0.50232 0.25423 -0.10164 0.79620 0.00897 26 27 28 29 30 26 8 H 1S 0.86797 27 9 H 1S -0.00880 0.86748 28 10 H 1S 0.00235 -0.01281 0.86757 29 11 H 1S 0.00894 -0.01137 -0.00650 0.87797 30 12 H 1S -0.00801 -0.00072 0.00579 0.00502 0.86746 31 13 H 1S -0.00045 0.00579 0.06388 0.01558 -0.01284 32 14 H 1S -0.01101 0.00500 0.01556 -0.00374 -0.01137 33 15 H 1S 0.00901 0.02183 0.06109 0.00233 0.01107 34 16 H 1S -0.00385 0.01106 0.01038 -0.01440 0.02185 31 32 33 34 31 13 H 1S 0.86756 32 14 H 1S -0.00651 0.87799 33 15 H 1S 0.01039 -0.01437 0.86094 34 16 H 1S 0.06112 0.00232 -0.01257 0.86094 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99950 3 1PY 0.00000 0.00000 1.02904 4 1PZ 0.00000 0.00000 0.00000 1.01835 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10974 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99963 7 1PY 0.00000 1.02892 8 1PZ 0.00000 0.00000 1.01836 9 3 C 1S 0.00000 0.00000 0.00000 1.08181 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05374 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98992 12 1PZ 0.00000 1.13072 13 4 C 1S 0.00000 0.00000 1.08557 14 1PX 0.00000 0.00000 0.00000 1.00745 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03968 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11251 17 5 C 1S 0.00000 1.08552 18 1PX 0.00000 0.00000 1.00764 19 1PY 0.00000 0.00000 0.00000 1.03955 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11257 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08175 22 1PX 0.00000 1.05372 23 1PY 0.00000 0.00000 0.98995 24 1PZ 0.00000 0.00000 0.00000 1.13078 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86798 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86797 27 9 H 1S 0.00000 0.86748 28 10 H 1S 0.00000 0.00000 0.86757 29 11 H 1S 0.00000 0.00000 0.00000 0.87797 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86746 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86756 32 14 H 1S 0.00000 0.87799 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86094 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99950 3 1PY 1.02904 4 1PZ 1.01835 5 2 C 1S 1.10974 6 1PX 0.99963 7 1PY 1.02892 8 1PZ 1.01836 9 3 C 1S 1.08181 10 1PX 1.05374 11 1PY 0.98992 12 1PZ 1.13072 13 4 C 1S 1.08557 14 1PX 1.00745 15 1PY 1.03968 16 1PZ 1.11251 17 5 C 1S 1.08552 18 1PX 1.00764 19 1PY 1.03955 20 1PZ 1.11257 21 6 C 1S 1.08175 22 1PX 1.05372 23 1PY 0.98995 24 1PZ 1.13078 25 7 H 1S 0.86798 26 8 H 1S 0.86797 27 9 H 1S 0.86748 28 10 H 1S 0.86757 29 11 H 1S 0.87797 30 12 H 1S 0.86746 31 13 H 1S 0.86756 32 14 H 1S 0.87799 33 15 H 1S 0.86094 34 16 H 1S 0.86094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156615 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156653 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245218 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245278 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256198 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867979 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867972 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867568 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867457 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867563 0.000000 0.000000 0.000000 14 H 0.000000 0.877986 0.000000 0.000000 15 H 0.000000 0.000000 0.860940 0.000000 16 H 0.000000 0.000000 0.000000 0.860937 Mulliken charges: 1 1 C -0.156615 2 C -0.156653 3 C -0.256187 4 C -0.245218 5 C -0.245278 6 C -0.256198 7 H 0.132021 8 H 0.132028 9 H 0.132522 10 H 0.132432 11 H 0.122029 12 H 0.132543 13 H 0.132437 14 H 0.122014 15 H 0.139060 16 H 0.139063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024594 2 C -0.024625 3 C 0.015394 4 C 0.009229 5 C 0.009188 6 C 0.015408 APT charges: 1 1 C -0.129066 2 C -0.129151 3 C -0.292106 4 C -0.217191 5 C -0.217289 6 C -0.292183 7 H 0.139649 8 H 0.139664 9 H 0.134495 10 H 0.117521 11 H 0.113915 12 H 0.134530 13 H 0.117531 14 H 0.113889 15 H 0.132872 16 H 0.132891 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010584 2 C 0.010513 3 C -0.024739 4 C 0.014219 5 C 0.014158 6 C -0.024762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.3719 Z= -0.0003 Tot= 0.3719 N-N= 1.464385843084D+02 E-N=-2.509527926752D+02 KE=-2.116747457727D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074126 -1.102566 2 O -0.949905 -0.977639 3 O -0.943684 -0.961553 4 O -0.789530 -0.799995 5 O -0.765557 -0.783400 6 O -0.643674 -0.666769 7 O -0.613924 -0.609329 8 O -0.552630 -0.577833 9 O -0.528754 -0.535140 10 O -0.508121 -0.473751 11 O -0.486543 -0.479526 12 O -0.478261 -0.493950 13 O -0.472669 -0.473778 14 O -0.418426 -0.440533 15 O -0.411943 -0.426967 16 O -0.401295 -0.410101 17 O -0.345592 -0.370906 18 V 0.055735 -0.251857 19 V 0.151704 -0.185184 20 V 0.153738 -0.180256 21 V 0.169446 -0.180556 22 V 0.173650 -0.189195 23 V 0.182558 -0.194439 24 V 0.209036 -0.223909 25 V 0.213395 -0.229220 26 V 0.218692 -0.234947 27 V 0.224114 -0.217974 28 V 0.228361 -0.225509 29 V 0.233953 -0.211885 30 V 0.237615 -0.187462 31 V 0.239420 -0.235706 32 V 0.241692 -0.235140 33 V 0.244132 -0.229692 34 V 0.246815 -0.202488 Total kinetic energy from orbitals=-2.116747457727D+01 Exact polarizability: 59.576 0.014 39.691 2.193 0.001 28.853 Approx polarizability: 42.269 0.011 26.400 1.782 0.001 20.191 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 --- -0.0851 -0.0082 -0.0053 4.7768 5.3585 8.3684 Low frequencies --- 119.6486 243.9122 343.4227 Diagonal vibrational polarizability: 3.6209216 1.9670211 6.5488166 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 -- 119.6479 243.9121 343.4227 Red. masses -- 1.7422 1.7375 1.8424 Frc consts -- 0.0147 0.0609 0.1280 IR Inten -- 0.8573 0.2426 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 2 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 3 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 4 6 -0.01 0.04 0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 5 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 6 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 7 1 -0.03 0.00 0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 8 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 9 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 10 1 -0.02 0.21 0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 11 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 12 1 -0.15 0.05 -0.38 0.05 -0.01 0.15 -0.13 0.12 -0.29 13 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 14 1 -0.01 0.00 0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 15 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.16 16 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 4 5 6 A A A Frequencies -- 469.5192 480.0973 672.2493 Red. masses -- 2.7747 4.2418 1.7008 Frc consts -- 0.3604 0.5760 0.4529 IR Inten -- 7.2667 0.2505 43.4760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.01 -0.01 0.19 0.08 0.09 0.12 0.00 2 6 -0.11 0.10 0.01 0.01 0.19 -0.08 0.09 -0.12 0.00 3 6 -0.05 0.09 0.01 0.27 0.00 0.04 -0.05 -0.05 -0.04 4 6 0.14 0.16 -0.06 0.04 -0.17 0.05 -0.03 0.01 -0.03 5 6 0.14 -0.16 -0.06 -0.04 -0.17 -0.05 -0.03 -0.01 -0.03 6 6 -0.05 -0.09 0.01 -0.27 0.00 -0.04 -0.05 0.05 -0.04 7 1 -0.03 -0.14 0.05 0.12 0.09 0.24 0.01 0.14 0.31 8 1 -0.03 0.14 0.05 -0.12 0.09 -0.24 0.01 -0.14 0.31 9 1 0.04 -0.04 0.17 0.24 0.02 0.01 0.11 0.07 0.20 10 1 0.31 0.38 -0.05 0.07 -0.29 0.04 0.10 0.28 -0.01 11 1 0.05 -0.13 0.22 0.13 -0.04 0.01 0.00 0.09 0.27 12 1 0.04 0.04 0.17 -0.24 0.02 -0.01 0.11 -0.07 0.20 13 1 0.31 -0.38 -0.05 -0.07 -0.29 -0.04 0.10 -0.28 -0.01 14 1 0.05 0.13 0.22 -0.13 -0.04 -0.01 0.00 -0.09 0.27 15 1 -0.20 0.09 0.08 0.32 -0.07 0.03 -0.34 -0.01 0.08 16 1 -0.20 -0.09 0.08 -0.32 -0.07 -0.03 -0.34 0.01 0.08 7 8 9 A A A Frequencies -- 764.0169 806.2043 918.5335 Red. masses -- 1.3112 1.3468 2.3137 Frc consts -- 0.4509 0.5157 1.1501 IR Inten -- 31.3075 6.5361 18.4951 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.07 0.00 0.03 -0.02 0.05 0.12 -0.01 2 6 0.03 -0.05 0.07 0.00 0.03 0.02 0.05 -0.12 -0.01 3 6 -0.03 -0.02 0.03 0.04 -0.01 -0.09 -0.12 0.02 0.01 4 6 -0.01 0.01 -0.05 0.01 -0.04 -0.05 0.09 0.13 0.04 5 6 -0.01 -0.01 -0.05 -0.01 -0.04 0.06 0.09 -0.13 0.04 6 6 -0.03 0.02 0.03 -0.04 -0.01 0.09 -0.12 -0.02 0.01 7 1 0.05 0.07 -0.57 0.05 0.01 -0.24 0.02 0.12 0.04 8 1 0.05 -0.07 -0.57 -0.05 0.01 0.24 0.02 -0.12 0.04 9 1 -0.13 -0.08 -0.11 0.25 -0.02 0.27 -0.23 0.03 -0.17 10 1 0.15 0.16 -0.04 0.05 0.29 -0.03 -0.17 -0.21 0.02 11 1 -0.03 0.04 0.17 0.01 -0.11 -0.25 0.10 -0.24 -0.44 12 1 -0.13 0.08 -0.11 -0.25 -0.03 -0.27 -0.23 -0.03 -0.17 13 1 0.15 -0.16 -0.04 -0.05 0.29 0.03 -0.17 0.21 0.02 14 1 -0.03 -0.04 0.17 -0.01 -0.11 0.25 0.10 0.24 -0.44 15 1 0.13 0.11 -0.05 -0.33 0.10 0.06 0.01 -0.07 -0.03 16 1 0.13 -0.11 -0.05 0.33 0.10 -0.06 0.01 0.07 -0.03 10 11 12 A A A Frequencies -- 929.1540 942.4680 960.6163 Red. masses -- 1.6684 1.5031 1.9370 Frc consts -- 0.8486 0.7866 1.0531 IR Inten -- 5.9547 4.4334 0.6107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.06 -0.02 -0.01 0.08 0.00 -0.05 -0.11 2 6 -0.01 0.05 0.06 -0.02 0.01 0.08 0.00 -0.05 0.11 3 6 -0.08 0.03 0.03 0.03 0.00 -0.11 0.09 -0.04 -0.01 4 6 -0.07 -0.10 -0.03 0.02 0.01 0.05 0.07 0.10 -0.05 5 6 0.07 -0.10 0.03 0.02 -0.01 0.05 -0.07 0.10 0.05 6 6 0.08 0.03 -0.03 0.03 0.00 -0.11 -0.09 -0.04 0.01 7 1 -0.05 0.06 0.48 0.00 0.00 -0.34 0.01 -0.08 0.54 8 1 0.05 0.06 -0.48 0.00 0.00 -0.34 -0.01 -0.09 -0.54 9 1 -0.15 -0.03 -0.09 0.22 -0.03 0.22 0.15 -0.23 0.14 10 1 0.05 0.20 -0.02 -0.34 0.02 0.06 -0.02 0.07 -0.02 11 1 0.11 -0.14 -0.29 0.13 0.01 -0.14 -0.15 0.05 0.12 12 1 0.15 -0.03 0.09 0.22 0.03 0.22 -0.15 -0.23 -0.14 13 1 -0.05 0.20 0.02 -0.34 -0.02 0.06 0.02 0.07 0.02 14 1 -0.11 -0.14 0.29 0.13 -0.01 -0.14 0.15 0.05 -0.12 15 1 0.05 0.20 -0.04 -0.32 0.10 0.03 -0.02 0.12 0.01 16 1 -0.05 0.20 0.04 -0.32 -0.10 0.03 0.02 0.12 -0.01 13 14 15 A A A Frequencies -- 995.0043 1027.8786 1071.6684 Red. masses -- 1.9168 2.1226 2.0046 Frc consts -- 1.1181 1.3213 1.3565 IR Inten -- 15.8040 9.1441 0.9146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 2 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 3 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 4 6 -0.05 0.10 -0.02 0.06 0.01 -0.03 0.02 0.02 -0.12 5 6 -0.05 -0.10 -0.02 -0.06 0.01 0.03 -0.02 0.02 0.12 6 6 0.14 0.02 0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 7 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 -0.01 -0.04 -0.21 8 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 0.02 -0.04 0.21 9 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 10 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 11 1 -0.41 -0.31 -0.05 -0.35 -0.17 0.09 -0.01 -0.04 -0.13 12 1 0.15 0.01 0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 13 1 0.04 0.05 -0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 14 1 -0.41 0.30 -0.05 0.36 -0.17 -0.09 0.01 -0.04 0.13 15 1 0.04 -0.03 0.03 -0.04 -0.17 0.01 0.29 0.33 -0.06 16 1 0.04 0.03 0.03 0.05 -0.17 -0.01 -0.29 0.33 0.06 16 17 18 A A A Frequencies -- 1108.8915 1122.1538 1156.1573 Red. masses -- 1.1196 1.2326 1.1446 Frc consts -- 0.8112 0.9145 0.9014 IR Inten -- 4.2272 1.7882 0.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.01 0.00 0.01 -0.03 0.03 0.01 2 6 0.00 -0.02 -0.05 -0.01 0.00 -0.01 -0.03 -0.03 0.01 3 6 0.02 0.01 0.04 -0.04 0.03 -0.05 0.03 0.05 0.03 4 6 -0.01 0.01 0.00 0.07 -0.02 0.02 0.00 -0.01 -0.03 5 6 -0.01 -0.01 0.00 -0.07 -0.02 -0.02 0.00 0.01 -0.03 6 6 0.02 -0.01 0.04 0.04 0.03 0.05 0.03 -0.05 0.03 7 1 -0.09 0.06 0.11 -0.14 0.10 -0.01 -0.24 0.14 -0.02 8 1 -0.09 -0.06 0.11 0.14 0.10 0.01 -0.23 -0.14 -0.02 9 1 -0.03 -0.35 0.02 -0.02 -0.37 0.04 0.01 0.48 -0.07 10 1 -0.26 0.18 0.02 0.27 -0.24 -0.01 -0.17 0.19 -0.01 11 1 0.13 0.07 -0.01 0.32 0.22 0.03 0.28 0.16 -0.02 12 1 -0.03 0.35 0.02 0.02 -0.37 -0.04 0.01 -0.48 -0.07 13 1 -0.26 -0.18 0.02 -0.27 -0.24 0.01 -0.17 -0.19 -0.01 14 1 0.13 -0.07 -0.01 -0.32 0.22 -0.03 0.28 -0.16 -0.02 15 1 0.08 0.46 -0.05 -0.09 0.17 -0.04 0.10 -0.05 0.01 16 1 0.09 -0.46 -0.05 0.09 0.17 0.04 0.10 0.05 0.01 19 20 21 A A A Frequencies -- 1168.6880 1184.3114 1193.2094 Red. masses -- 1.2403 1.4396 1.3891 Frc consts -- 0.9981 1.1896 1.1652 IR Inten -- 0.1095 1.4406 0.1872 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.00 0.03 -0.02 0.04 -0.01 2 6 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 3 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 4 6 -0.05 0.04 -0.05 -0.08 0.02 0.11 0.03 -0.06 0.06 5 6 0.05 0.04 0.05 0.08 0.01 -0.11 0.03 0.06 0.06 6 6 -0.01 -0.04 -0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 7 1 0.34 -0.20 0.03 0.32 -0.20 0.00 -0.16 0.11 -0.01 8 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.12 -0.01 9 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 0.03 0.17 0.01 10 1 0.14 0.04 -0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 11 1 0.42 0.23 -0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 12 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 13 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 14 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 15 1 -0.02 -0.27 0.05 -0.07 0.49 -0.04 -0.04 0.46 -0.08 16 1 0.02 -0.26 -0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 22 23 24 A A A Frequencies -- 1225.9394 1268.1936 1269.7479 Red. masses -- 1.0646 1.0977 1.1225 Frc consts -- 0.9427 1.0401 1.0663 IR Inten -- 1.0048 58.6671 0.0226 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 0.06 0.01 0.02 0.07 0.00 0.02 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 5 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.02 0.00 -0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 7 1 -0.23 0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 8 1 0.23 0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 9 1 -0.01 -0.31 0.03 -0.26 -0.04 -0.41 -0.26 -0.04 -0.41 10 1 -0.43 0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 11 1 0.18 0.10 -0.02 0.01 0.03 0.07 -0.07 -0.02 0.07 12 1 0.01 -0.31 -0.03 -0.27 0.04 -0.42 0.25 -0.04 0.40 13 1 0.43 0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 14 1 -0.18 0.10 0.02 0.01 -0.03 0.08 0.07 -0.03 -0.06 15 1 -0.02 -0.23 0.06 -0.45 0.03 0.18 -0.46 0.04 0.18 16 1 0.03 -0.23 -0.06 -0.46 -0.03 0.19 0.44 0.04 -0.18 25 26 27 A A A Frequencies -- 1283.2975 1289.0226 1293.2814 Red. masses -- 2.0662 1.0995 1.2405 Frc consts -- 2.0048 1.0764 1.2224 IR Inten -- 0.0261 19.3431 8.7310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.02 0.00 3 6 -0.03 0.10 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 4 6 0.17 -0.08 0.00 -0.03 -0.04 0.04 0.00 0.08 -0.03 5 6 -0.17 -0.08 0.00 0.03 -0.04 -0.04 0.00 -0.08 -0.03 6 6 0.03 0.10 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 7 1 0.38 -0.26 0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 8 1 -0.38 -0.26 -0.03 0.02 0.02 0.00 -0.02 0.00 0.00 9 1 -0.10 0.08 -0.13 0.04 -0.02 0.07 0.03 0.10 0.04 10 1 -0.34 0.24 0.05 0.27 0.41 0.01 -0.17 -0.47 -0.02 11 1 0.09 0.10 0.10 -0.04 0.10 0.48 0.11 0.15 0.41 12 1 0.10 0.09 0.13 -0.04 -0.02 -0.07 0.03 -0.10 0.04 13 1 0.33 0.23 -0.05 -0.27 0.41 -0.01 -0.17 0.48 -0.02 14 1 -0.10 0.10 -0.10 0.04 0.10 -0.48 0.11 -0.15 0.41 15 1 -0.07 -0.04 0.04 0.07 -0.02 -0.02 0.06 0.10 -0.04 16 1 0.07 -0.03 -0.04 -0.07 -0.02 0.02 0.06 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1172 1323.8213 1344.7979 Red. masses -- 1.8201 1.2996 1.7426 Frc consts -- 1.8350 1.3419 1.8568 IR Inten -- 11.7004 3.9863 25.2141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 2 6 -0.01 -0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 3 6 -0.02 0.14 -0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 4 6 0.08 -0.08 -0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 5 6 0.08 0.08 -0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 6 6 -0.02 -0.14 -0.01 0.01 0.07 0.02 -0.02 0.16 0.02 7 1 -0.05 0.06 -0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 8 1 -0.05 -0.06 -0.01 0.35 0.22 0.03 -0.20 -0.16 -0.02 9 1 -0.01 -0.21 0.05 -0.01 0.32 -0.06 0.03 -0.39 0.09 10 1 -0.36 -0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 11 1 -0.28 -0.04 0.34 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 12 1 -0.01 0.21 0.05 0.00 -0.32 -0.06 -0.03 -0.39 -0.09 13 1 -0.37 0.06 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 14 1 -0.28 0.04 0.35 -0.27 0.15 0.04 0.24 -0.19 0.06 15 1 0.05 -0.26 0.02 0.00 0.24 -0.03 0.02 -0.30 0.03 16 1 0.05 0.26 0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 31 32 33 A A A Frequencies -- 1354.3727 1801.0150 2663.6260 Red. masses -- 2.0056 9.2585 1.0776 Frc consts -- 2.1675 17.6939 4.5047 IR Inten -- 1.0768 0.6459 1.3063 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 2 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 3 6 -0.07 -0.09 0.00 0.06 0.03 0.00 0.01 -0.01 -0.04 4 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.03 5 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 6 6 -0.07 0.09 0.00 -0.06 0.03 0.00 -0.01 -0.01 0.04 7 1 -0.45 0.24 -0.03 0.10 0.23 0.00 -0.01 -0.01 0.00 8 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 0.01 -0.01 0.00 9 1 -0.05 0.13 -0.05 0.02 0.19 0.06 -0.29 0.03 0.18 10 1 -0.18 0.11 0.01 0.01 0.00 0.00 -0.02 0.02 -0.36 11 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 0.14 -0.23 0.06 12 1 -0.05 -0.13 -0.05 -0.03 0.19 -0.06 0.29 0.03 -0.18 13 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 0.02 0.02 0.37 14 1 -0.31 0.18 0.00 0.03 -0.02 0.01 -0.14 -0.23 -0.06 15 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 0.15 0.05 0.37 16 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 -0.16 0.05 -0.38 34 35 36 A A A Frequencies -- 2665.5425 2677.9610 2686.4868 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5223 4.5899 4.6338 IR Inten -- 26.5252 10.3750 77.6970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.05 0.01 -0.01 -0.04 -0.01 0.01 0.02 4 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 0.02 0.03 0.04 5 6 -0.01 0.01 -0.02 0.01 -0.02 0.04 0.02 -0.03 0.04 6 6 -0.01 -0.01 0.05 -0.01 -0.01 0.04 -0.01 -0.01 0.02 7 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 8 1 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 9 1 0.35 -0.03 -0.22 -0.28 0.03 0.17 0.21 -0.02 -0.13 10 1 0.01 -0.01 0.24 0.02 -0.03 0.39 -0.02 0.03 -0.39 11 1 0.10 -0.17 0.04 -0.18 0.30 -0.08 -0.25 0.42 -0.11 12 1 0.35 0.03 -0.21 0.28 0.03 -0.17 0.21 0.02 -0.13 13 1 0.01 0.01 0.23 -0.02 -0.03 -0.39 -0.02 -0.03 -0.39 14 1 0.10 0.17 0.04 0.18 0.30 0.08 -0.25 -0.42 -0.11 15 1 -0.18 -0.06 -0.44 0.12 0.04 0.29 -0.08 -0.02 -0.17 16 1 -0.18 0.06 -0.44 -0.12 0.04 -0.29 -0.08 0.02 -0.17 37 38 39 A A A Frequencies -- 2738.5933 2740.0330 2743.6722 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6284 4.6403 4.6334 IR Inten -- 57.6551 2.5236 25.2806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.04 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 -0.02 5 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.02 6 6 0.04 0.00 0.01 0.04 0.00 0.01 0.00 0.00 0.00 7 1 0.04 0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 8 1 0.04 -0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 9 1 -0.41 0.05 0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.01 0.04 0.00 0.46 11 1 -0.05 0.09 -0.03 -0.02 0.04 -0.01 0.27 -0.44 0.15 12 1 -0.41 -0.05 0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 13 1 0.00 0.00 0.04 0.00 0.00 -0.01 -0.04 0.00 -0.46 14 1 -0.05 -0.09 -0.03 0.02 0.04 0.01 -0.26 -0.44 -0.15 15 1 -0.15 -0.06 -0.44 0.15 0.06 0.45 0.01 0.00 0.04 16 1 -0.15 0.06 -0.44 -0.15 0.06 -0.45 -0.01 0.00 -0.04 40 41 42 A A A Frequencies -- 2745.7603 2747.6907 2759.5237 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7372 4.6929 4.8325 IR Inten -- 83.5199 25.4980 48.9166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 4 6 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 5 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 7 1 0.36 0.57 0.03 0.11 0.17 0.01 0.37 0.59 0.03 8 1 0.36 -0.57 0.03 0.11 -0.17 0.01 -0.37 0.59 -0.03 9 1 0.04 0.00 -0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 10 1 -0.01 0.00 -0.16 0.04 -0.01 0.51 0.00 0.00 0.02 11 1 0.07 -0.11 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 12 1 0.04 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 13 1 -0.01 0.00 -0.16 0.04 0.01 0.51 0.00 0.00 -0.02 14 1 0.07 0.11 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 15 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 16 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.08986 397.44359 709.23659 X 1.00000 0.00047 0.00247 Y -0.00047 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22609 0.21793 0.12212 Rotational constants (GHZ): 4.71101 4.54087 2.54463 Zero-point vibrational energy 356536.8 (Joules/Mol) 85.21434 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.15 350.93 494.11 675.53 690.75 (Kelvin) 967.22 1099.25 1159.95 1321.56 1336.84 1356.00 1382.11 1431.59 1478.89 1541.89 1595.45 1614.53 1663.45 1681.48 1703.96 1716.76 1763.85 1824.65 1826.88 1846.38 1854.61 1860.74 1882.09 1904.68 1934.86 1948.64 2591.26 3832.36 3835.12 3852.98 3865.25 3940.22 3942.29 3947.53 3950.53 3953.31 3970.33 Zero-point correction= 0.135798 (Hartree/Particle) Thermal correction to Energy= 0.141492 Thermal correction to Enthalpy= 0.142437 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129613 Sum of electronic and thermal Energies= 0.135308 Sum of electronic and thermal Enthalpies= 0.136252 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.788 21.905 74.934 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.010 15.943 9.622 Vibration 1 0.609 1.933 3.106 Vibration 2 0.659 1.773 1.774 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724779D-49 -49.139795 -113.148559 Total V=0 0.210222D+14 13.322678 30.676600 Vib (Bot) 0.210804D-61 -61.676122 -142.014519 Vib (Bot) 1 0.170813D+01 0.232521 0.535400 Vib (Bot) 2 0.802457D+00 -0.095578 -0.220077 Vib (Bot) 3 0.539516D+00 -0.267996 -0.617083 Vib (Bot) 4 0.359394D+00 -0.444429 -1.023335 Vib (Bot) 5 0.348331D+00 -0.458008 -1.054603 Vib (V=0) 0.611435D+01 0.786350 1.810639 Vib (V=0) 1 0.227981D+01 0.357898 0.824091 Vib (V=0) 2 0.144548D+01 0.160013 0.368443 Vib (V=0) 3 0.123558D+01 0.091871 0.211540 Vib (V=0) 4 0.111576D+01 0.047572 0.109539 Vib (V=0) 5 0.110937D+01 0.045077 0.103794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117633D+06 5.070530 11.675327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038029 -0.000025217 -0.000013064 2 6 -0.000016418 0.000018183 -0.000014212 3 6 -0.000072741 0.000116659 0.000087163 4 6 -0.000043207 -0.000095237 -0.000139302 5 6 0.000154323 0.000051164 0.000061439 6 6 -0.000040812 -0.000000202 0.000004019 7 1 0.000000890 0.000003088 0.000006396 8 1 -0.000008729 0.000002794 0.000005086 9 1 -0.000012636 -0.000000027 -0.000006210 10 1 -0.000003440 -0.000020575 -0.000017159 11 1 0.000015672 -0.000005241 -0.000000734 12 1 0.000006205 -0.000012238 0.000005001 13 1 -0.000000598 -0.000013244 0.000010935 14 1 -0.000004238 -0.000018568 0.000000568 15 1 -0.000017497 0.000011156 0.000012358 16 1 0.000005197 -0.000012495 -0.000002284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154323 RMS 0.000044439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172213 RMS 0.000027111 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03063 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05966 0.06620 Eigenvalues --- 0.06829 0.07624 0.07641 0.07831 0.09213 Eigenvalues --- 0.09505 0.10803 0.10837 0.14153 0.15158 Eigenvalues --- 0.15894 0.24477 0.24776 0.25342 0.25395 Eigenvalues --- 0.25455 0.25484 0.25956 0.27117 0.27344 Eigenvalues --- 0.27976 0.32109 0.36317 0.36510 0.38200 Eigenvalues --- 0.43735 0.71687 Angle between quadratic step and forces= 66.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027254 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52654 -0.00005 0.00000 -0.00005 -0.00005 2.52649 R2 2.83610 0.00000 0.00000 0.00007 0.00007 2.83618 R3 2.05700 0.00000 0.00000 -0.00002 -0.00002 2.05698 R4 2.83618 -0.00001 0.00000 -0.00001 -0.00001 2.83618 R5 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05698 R6 2.90530 -0.00017 0.00000 -0.00049 -0.00049 2.90481 R7 2.09361 -0.00001 0.00000 -0.00002 -0.00002 2.09358 R8 2.09850 -0.00002 0.00000 0.00002 0.00002 2.09851 R9 2.90047 -0.00015 0.00000 -0.00047 -0.00047 2.90000 R10 2.09196 -0.00002 0.00000 0.00006 0.00006 2.09202 R11 2.08765 -0.00002 0.00000 0.00000 0.00000 2.08765 R12 2.90463 0.00004 0.00000 0.00018 0.00018 2.90481 R13 2.08769 -0.00001 0.00000 -0.00004 -0.00004 2.08765 R14 2.09202 -0.00001 0.00000 0.00000 0.00000 2.09202 R15 2.09364 -0.00001 0.00000 -0.00006 -0.00006 2.09358 R16 2.09855 -0.00001 0.00000 -0.00004 -0.00004 2.09851 A1 2.15393 -0.00003 0.00000 -0.00009 -0.00009 2.15385 A2 2.12332 0.00002 0.00000 0.00008 0.00008 2.12340 A3 2.00582 0.00001 0.00000 0.00001 0.00001 2.00583 A4 2.15383 0.00000 0.00000 0.00001 0.00001 2.15385 A5 2.12345 0.00000 0.00000 -0.00005 -0.00005 2.12340 A6 2.00579 0.00001 0.00000 0.00004 0.00004 2.00583 A7 1.96356 0.00003 0.00000 0.00017 0.00017 1.96373 A8 1.92060 -0.00001 0.00000 -0.00007 -0.00007 1.92053 A9 1.89564 0.00000 0.00000 -0.00011 -0.00011 1.89553 A10 1.91447 0.00000 0.00000 0.00013 0.00013 1.91460 A11 1.91698 -0.00003 0.00000 -0.00014 -0.00014 1.91684 A12 1.84900 0.00001 0.00000 0.00001 0.00001 1.84901 A13 1.93496 0.00003 0.00000 0.00025 0.00025 1.93521 A14 1.91202 -0.00001 0.00000 -0.00019 -0.00019 1.91183 A15 1.92148 -0.00001 0.00000 -0.00001 -0.00001 1.92148 A16 1.91315 -0.00001 0.00000 -0.00013 -0.00013 1.91302 A17 1.92457 0.00000 0.00000 0.00008 0.00008 1.92465 A18 1.85601 0.00001 0.00000 -0.00002 -0.00002 1.85599 A19 1.93516 0.00001 0.00000 0.00005 0.00005 1.93521 A20 1.92462 -0.00001 0.00000 0.00003 0.00003 1.92465 A21 1.91293 0.00000 0.00000 0.00009 0.00009 1.91302 A22 1.92144 0.00001 0.00000 0.00003 0.00003 1.92148 A23 1.91209 -0.00001 0.00000 -0.00026 -0.00026 1.91183 A24 1.85595 0.00001 0.00000 0.00005 0.00005 1.85599 A25 1.96385 -0.00002 0.00000 -0.00012 -0.00012 1.96373 A26 1.92058 0.00000 0.00000 -0.00005 -0.00005 1.92053 A27 1.89562 0.00000 0.00000 -0.00009 -0.00009 1.89553 A28 1.91449 0.00002 0.00000 0.00010 0.00011 1.91460 A29 1.91676 0.00001 0.00000 0.00008 0.00008 1.91684 A30 1.84892 0.00000 0.00000 0.00008 0.00008 1.84901 D1 -0.02572 0.00000 0.00000 0.00002 0.00002 -0.02570 D2 3.13310 -0.00001 0.00000 -0.00013 -0.00013 3.13297 D3 3.13278 0.00000 0.00000 0.00019 0.00019 3.13297 D4 0.00843 0.00000 0.00000 0.00004 0.00004 0.00846 D5 0.27758 0.00000 0.00000 0.00035 0.00035 0.27793 D6 2.41828 0.00001 0.00000 0.00037 0.00037 2.41865 D7 -1.84826 0.00000 0.00000 0.00039 0.00039 -1.84788 D8 -2.87989 -0.00001 0.00000 0.00019 0.00019 -2.87970 D9 -0.73919 0.00000 0.00000 0.00021 0.00021 -0.73898 D10 1.27745 -0.00001 0.00000 0.00023 0.00023 1.27768 D11 0.27851 -0.00002 0.00000 -0.00058 -0.00058 0.27793 D12 2.41900 0.00000 0.00000 -0.00035 -0.00035 2.41865 D13 -1.84744 0.00000 0.00000 -0.00043 -0.00043 -1.84788 D14 -2.87926 -0.00001 0.00000 -0.00044 -0.00044 -2.87970 D15 -0.73877 0.00000 0.00000 -0.00021 -0.00021 -0.73898 D16 1.27797 0.00001 0.00000 -0.00029 -0.00029 1.27768 D17 -0.77227 0.00000 0.00000 0.00059 0.00059 -0.77168 D18 1.34140 0.00000 0.00000 0.00047 0.00047 1.34187 D19 -2.90665 0.00000 0.00000 0.00034 0.00034 -2.90631 D20 -2.91621 0.00000 0.00000 0.00048 0.00048 -2.91573 D21 -0.80253 0.00000 0.00000 0.00035 0.00035 -0.80218 D22 1.23260 -0.00001 0.00000 0.00022 0.00022 1.23282 D23 1.34151 0.00000 0.00000 0.00047 0.00047 1.34198 D24 -2.82800 0.00000 0.00000 0.00035 0.00035 -2.82766 D25 -0.79287 0.00000 0.00000 0.00021 0.00021 -0.79266 D26 1.03550 -0.00001 0.00000 -0.00023 -0.00023 1.03526 D27 -3.11500 0.00000 0.00000 -0.00014 -0.00014 -3.11513 D28 -1.07758 0.00000 0.00000 -0.00001 -0.00001 -1.07759 D29 -1.07751 0.00000 0.00000 -0.00008 -0.00008 -1.07759 D30 1.05518 0.00001 0.00000 0.00002 0.00002 1.05520 D31 3.09260 0.00001 0.00000 0.00015 0.00015 3.09275 D32 -3.11511 -0.00001 0.00000 -0.00002 -0.00002 -3.11513 D33 -0.98242 0.00000 0.00000 0.00007 0.00007 -0.98235 D34 1.05500 0.00000 0.00000 0.00020 0.00020 1.05520 D35 -0.77149 0.00001 0.00000 -0.00019 -0.00019 -0.77168 D36 -2.91560 0.00001 0.00000 -0.00013 -0.00013 -2.91573 D37 1.34232 0.00000 0.00000 -0.00034 -0.00034 1.34198 D38 -2.90603 0.00001 0.00000 -0.00029 -0.00029 -2.90631 D39 1.23304 0.00001 0.00000 -0.00022 -0.00022 1.23282 D40 -0.79223 0.00000 0.00000 -0.00043 -0.00043 -0.79266 D41 1.34209 0.00000 0.00000 -0.00022 -0.00022 1.34187 D42 -0.80203 0.00000 0.00000 -0.00015 -0.00015 -0.80218 D43 -2.82730 -0.00001 0.00000 -0.00036 -0.00036 -2.82766 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001032 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.103307D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5008 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5374 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.1079 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1105 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5349 -DE/DX = -0.0002 ! ! R10 R(4,10) 1.107 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1047 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5371 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1048 -DE/DX = 0.0 ! ! R14 R(5,13) 1.107 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1079 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4113 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6575 -DE/DX = 0.0 ! ! A3 A(6,1,7) 114.9248 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.4056 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.6646 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.9232 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.5039 -DE/DX = 0.0 ! ! A8 A(2,3,9) 110.0424 -DE/DX = 0.0 ! ! A9 A(2,3,15) 108.612 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.6913 -DE/DX = 0.0 ! ! A11 A(4,3,15) 109.8351 -DE/DX = 0.0 ! ! A12 A(9,3,15) 105.9396 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8652 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5507 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.0929 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.6151 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.2698 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.3416 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.8763 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.2727 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.6027 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.0905 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5547 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.3378 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5204 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.041 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.6113 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.6925 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.8223 -DE/DX = 0.0 ! ! A30 A(12,6,16) 105.9355 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4739 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.5136 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4952 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4827 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 15.9041 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 138.5572 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -105.8978 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -165.0055 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -42.3525 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 73.1925 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 15.9572 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 138.5982 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -105.8506 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -164.9696 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -42.3286 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 73.2226 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -44.2479 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 76.8565 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -166.5388 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -167.0862 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -45.9818 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 70.6228 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 76.8629 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) -162.0327 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) -45.428 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 59.3296 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -178.4762 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) -61.7407 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -61.7368 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 60.4574 -DE/DX = 0.0 ! ! D31 D(10,4,5,13) 177.1929 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) -178.4825 -DE/DX = 0.0 ! ! D33 D(14,4,5,11) -56.2884 -DE/DX = 0.0 ! ! D34 D(14,4,5,13) 60.4471 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -44.2029 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -167.0517 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 76.9091 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -166.5031 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 70.648 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) -45.3912 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 76.8958 -DE/DX = 0.0 ! ! D42 D(13,5,6,12) -45.953 -DE/DX = 0.0 ! ! D43 D(13,5,6,16) -161.9923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C6H10|MH4815|05-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.9361470956,0.6918713545,0.0563454599|C,0.396 3138818,0.6829100477,-0.0532153505|C,1.2267526285,1.9301157424,-0.1391 28966|C,0.4523853844,3.1839979314,0.2988100401|C,-0.959639187,3.192375 515,-0.3027883275|C,-1.7501884647,1.9500750715,0.1379854164|H,-1.51130 48339,-0.2308139301,0.1084863785|H,0.9593584516,-0.2473694521,-0.10249 47511|H,2.1404371577,1.8211581679,0.4779005807|H,0.3858505264,3.211303 7395,1.403490486|H,-1.4974552422,4.1100569993,-0.0042919613|H,-2.66487 41504,1.8512152797,-0.4792958722|H,-0.8925334821,3.2161539551,-1.40754 40607|H,1.0019966637,4.0938582252,-0.0020680263|H,1.5780755734,2.05059 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081,0.00000020,-0.00000402,-0.00000089,-0.00000309,-0.00000640,0.00000 873,-0.00000279,-0.00000509,0.00001264,0.00000003,0.00000621,0.0000034 4,0.00002058,0.00001716,-0.00001567,0.00000524,0.00000073,-0.00000621, 0.00001224,-0.00000500,0.00000060,0.00001324,-0.00001093,0.00000424,0. 00001857,-0.00000057,0.00001750,-0.00001116,-0.00001236,-0.00000520,0. 00001250,0.00000228|||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 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 Mon Feb 05 18:53:13 2018.