Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11148. 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 06-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1 \Cyclohexene\hnt14_PRODUCToptPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-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 -1.28852 0.37815 0. C 0.10664 0.37815 0. C 0.80418 1.5859 0. C 0.10653 2.79441 -0.0012 C -1.2883 2.79433 -0.00168 C -1.9859 1.58613 -0.00068 H -1.60471 -0.16998 -0.86283 H 0.4228 -0.16954 0.86313 H 1.43581 1.58627 0.86368 H 0.42242 3.34275 0.86161 H -1.83842 3.74661 -0.00263 H -3.0855 1.58631 -0.00086 H 0.42301 3.34137 -0.86466 H 1.43729 1.58541 -0.8626 H 0.4228 -0.16954 -0.86313 H -1.60471 -0.16901 0.86344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,15) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(3,14) 1.07 estimate D2E/DX2 ! ! R11 R(4,5) 1.3948 estimate D2E/DX2 ! ! R12 R(4,10) 1.07 estimate D2E/DX2 ! ! R13 R(4,13) 1.07 estimate D2E/DX2 ! ! R14 R(5,6) 1.3951 estimate D2E/DX2 ! ! R15 R(5,11) 1.0998 estimate D2E/DX2 ! ! R16 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,16) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,16) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,16) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,15) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,15) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,15) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A15 A(2,3,14) 107.1891 estimate D2E/DX2 ! ! A16 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A17 A(4,3,14) 107.1891 estimate D2E/DX2 ! ! A18 A(9,3,14) 107.544 estimate D2E/DX2 ! ! A19 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A20 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A21 A(3,4,13) 107.1891 estimate D2E/DX2 ! ! A22 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A23 A(5,4,13) 107.1891 estimate D2E/DX2 ! ! A24 A(10,4,13) 107.5441 estimate D2E/DX2 ! ! A25 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A26 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A27 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A28 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A29 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.4291 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -122.3644 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.427 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -115.1763 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 0.0302 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -122.3623 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 0.0345 estimate D2E/DX2 ! ! D9 D(16,1,2,15) 115.241 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -122.3797 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 57.5946 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 122.4095 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -57.6162 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 122.3369 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -122.4506 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D20 D(8,2,3,9) -0.0599 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 115.1527 estimate D2E/DX2 ! ! D22 D(15,2,3,4) 122.3399 estimate D2E/DX2 ! ! D23 D(15,2,3,9) -115.2664 estimate D2E/DX2 ! ! D24 D(15,2,3,14) -0.0538 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -122.3596 estimate D2E/DX2 ! ! D28 D(9,3,4,5) -122.3596 estimate D2E/DX2 ! ! D29 D(9,3,4,10) 0.0341 estimate D2E/DX2 ! ! D30 D(9,3,4,13) 115.2467 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 122.4278 estimate D2E/DX2 ! ! D32 D(14,3,4,10) -115.1785 estimate D2E/DX2 ! ! D33 D(14,3,4,13) 0.0342 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D35 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D36 D(10,4,5,6) -122.3806 estimate D2E/DX2 ! ! D37 D(10,4,5,11) 57.6068 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 122.4068 estimate D2E/DX2 ! ! D39 D(13,4,5,11) -57.6058 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D41 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D42 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D43 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -1.288515 0.378151 0.000000 2 6 0 0.106645 0.378151 0.000000 3 6 0 0.804183 1.585902 0.000000 4 6 0 0.106529 2.794411 -0.001199 5 6 0 -1.288296 2.794333 -0.001678 6 6 0 -1.985897 1.586127 -0.000682 7 1 0 -1.604710 -0.169984 -0.862826 8 1 0 0.422797 -0.169536 0.863126 9 1 0 1.435811 1.586268 0.863682 10 1 0 0.422415 3.342745 0.861613 11 1 0 -1.838418 3.746614 -0.002631 12 1 0 -3.085501 1.586310 -0.000862 13 1 0 0.423008 3.341375 -0.864664 14 1 0 1.437294 1.585411 -0.862595 15 1 0 0.422797 -0.169536 -0.863126 16 1 0 -1.604710 -0.169010 0.863444 --------------------------------------------------------------------- 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 1.070000 1.993403 3.103284 3.529643 3.103042 8 H 1.993374 1.070000 1.992989 3.103557 3.529908 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 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.529540 3.102970 1.993645 1.070000 1.993129 14 H 3.103479 1.993031 1.070000 1.993645 3.103468 15 H 1.993374 1.070000 1.992989 3.102890 3.529087 16 H 1.070000 1.993403 3.102905 3.529562 3.103217 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.103277 2.662648 0.000000 9 H 3.529194 3.912801 2.027078 0.000000 10 H 3.103100 4.407062 3.512282 2.027853 0.000000 11 H 2.165516 4.016752 4.604222 4.017234 2.453853 12 H 1.099604 2.453629 4.017167 4.603227 4.016766 13 H 3.103254 4.054786 3.913024 2.663334 1.726278 14 H 3.530033 3.512150 2.662171 1.726278 2.662911 15 H 3.102897 2.027507 1.726252 2.662876 3.912908 16 H 1.993119 1.726270 2.027507 3.510807 4.054832 11 12 13 14 15 11 H 0.000000 12 H 2.494420 0.000000 13 H 2.453848 4.016970 0.000000 14 H 4.017540 4.604157 2.027853 0.000000 15 H 4.603236 4.016796 3.510912 2.027077 0.000000 16 H 4.017066 2.453755 4.406904 3.912926 2.663049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394976 0.059177 -0.000036 2 6 0 0.697653 -1.149215 0.000284 3 6 0 -0.697059 -1.149722 -0.000278 4 6 0 -1.395088 0.058570 0.000038 5 6 0 -0.697865 1.266634 0.000197 6 6 0 0.697273 1.266967 -0.000237 7 1 0 2.027425 0.059505 0.863044 8 1 0 1.014352 -1.697217 -0.862442 9 1 0 -1.012725 -1.697042 -0.863815 10 1 0 -2.027555 0.058608 -0.863030 11 1 0 -1.247706 2.219077 0.000455 12 1 0 1.246714 2.219460 -0.000309 13 1 0 -2.027360 0.058268 0.863248 14 1 0 -1.013420 -1.697896 0.862462 15 1 0 1.013657 -1.696359 0.863809 16 1 0 2.027277 0.059134 -0.863226 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1667242 5.0583453 2.7213220 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.636123398902 0.111827786872 -0.000068959753 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 1.318373513039 -2.171702501131 0.000535855845 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 -1.317249932852 -2.172660117722 -0.000526146909 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 -2.636334839361 0.110681999215 0.000071945726 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 -1.318774064392 2.393590753606 0.000372542103 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 1.317654366602 2.394220794920 -0.000447135285 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 3.831278890346 0.112448987263 1.630916962892 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 1.916848371236 -3.207275941397 -1.629779338511 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 -1.913772137881 -3.206944952797 -1.632374268219 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 -3.831523889564 0.110752907226 -1.630889522654 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 -2.357823461658 4.193448252885 0.000859178711 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 2.355947442790 4.194172358206 -0.000583880547 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 -3.831155901894 0.110110988315 1.631302921311 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 -1.915086029694 -3.208558466205 1.629816998442 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 1.915533328367 -3.205653063024 1.632362602023 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 3.830998736321 0.111746634970 -1.631260263806 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 150.9649623194 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) = 0.979819298135E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0045 ********************************************************************** 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 -- -1.17721 -1.03289 -0.98254 -0.80971 -0.79385 Alpha occ. eigenvalues -- -0.64991 -0.63621 -0.58241 -0.55187 -0.54398 Alpha occ. eigenvalues -- -0.49096 -0.48254 -0.48208 -0.41644 -0.41043 Alpha occ. eigenvalues -- -0.39020 -0.32369 Alpha virt. eigenvalues -- 0.05026 0.16099 0.16208 0.18873 0.19245 Alpha virt. eigenvalues -- 0.19672 0.19996 0.21259 0.22490 0.22784 Alpha virt. eigenvalues -- 0.22950 0.23876 0.24167 0.24669 0.25843 Alpha virt. eigenvalues -- 0.26023 0.26523 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17721 -1.03289 -0.98254 -0.80971 -0.79385 1 1 C 1S 0.35326 -0.45972 0.15944 0.31637 -0.08002 2 1PX -0.09782 -0.01368 -0.02318 0.16537 -0.01681 3 1PY -0.05058 0.02669 0.21312 -0.04529 -0.33424 4 1PZ 0.00001 -0.00002 -0.00002 0.00000 0.00012 5 2 C 1S 0.43037 -0.24898 -0.31440 -0.14416 0.30781 6 1PX -0.06508 -0.17640 0.09665 0.20654 0.19137 7 1PY 0.07864 -0.08872 0.12520 0.16539 -0.04709 8 1PZ -0.00005 0.00000 0.00002 0.00001 0.00012 9 3 C 1S 0.43016 0.24924 -0.31441 -0.14500 -0.30752 10 1PX 0.06518 -0.17632 -0.09672 -0.20611 0.19187 11 1PY 0.07862 0.08863 0.12509 0.16538 0.04678 12 1PZ 0.00005 0.00000 -0.00003 -0.00001 0.00012 13 4 C 1S 0.35295 0.45994 0.15941 0.31667 0.07915 14 1PX 0.09783 -0.01358 0.02309 -0.16540 -0.01648 15 1PY -0.05047 -0.02666 0.21306 -0.04448 0.33432 16 1PZ -0.00001 -0.00002 0.00002 0.00000 0.00012 17 5 C 1S 0.23429 0.18692 0.45320 -0.28292 0.30756 18 1PX 0.02787 -0.13949 0.08585 -0.23973 -0.21302 19 1PY -0.11273 -0.09495 -0.01547 -0.17729 -0.00776 20 1PZ -0.00003 -0.00001 -0.00004 0.00004 0.00005 21 6 C 1S 0.23437 -0.18668 0.45327 -0.28377 -0.30675 22 1PX -0.02775 -0.13958 -0.08580 0.23922 -0.21375 23 1PY -0.11280 0.09481 -0.01551 -0.17715 0.00816 24 1PZ 0.00003 -0.00002 0.00006 -0.00005 0.00004 25 7 H 1S 0.13622 -0.21227 0.06471 0.19526 -0.04170 26 8 H 1S 0.17119 -0.11619 -0.15999 -0.07680 0.18246 27 9 H 1S 0.17111 0.11627 -0.15995 -0.07727 -0.18233 28 10 H 1S 0.13609 0.21235 0.06469 0.19542 0.04114 29 11 H 1S 0.05984 0.07816 0.17943 -0.14940 0.19554 30 12 H 1S 0.05989 -0.07811 0.17950 -0.14994 -0.19516 31 13 H 1S 0.13609 0.21234 0.06467 0.19541 0.04119 32 14 H 1S 0.17110 0.11629 -0.15999 -0.07728 -0.18231 33 15 H 1S 0.17120 -0.11616 -0.15995 -0.07679 0.18248 34 16 H 1S 0.13622 -0.21226 0.06468 0.19525 -0.04174 6 7 8 9 10 O O O O O Eigenvalues -- -0.64991 -0.63621 -0.58241 -0.55187 -0.54398 1 1 C 1S -0.00010 -0.00095 -0.19657 0.00003 0.00451 2 1PX -0.00003 0.33363 -0.20469 -0.00003 0.00513 3 1PY 0.00021 0.01793 0.05150 0.00124 0.41116 4 1PZ 0.33341 -0.00007 -0.00023 -0.47417 0.00149 5 2 C 1S 0.00009 -0.00483 0.20659 -0.00001 -0.00117 6 1PX -0.00011 0.16001 0.08840 -0.00123 -0.35828 7 1PY -0.00004 -0.29526 -0.17594 -0.00070 -0.20348 8 1PZ 0.44264 -0.00004 -0.00007 -0.26735 0.00085 9 3 C 1S -0.00009 -0.00486 -0.20657 -0.00002 -0.00118 10 1PX -0.00015 -0.15977 0.08857 0.00123 0.35843 11 1PY -0.00003 -0.29526 0.17610 -0.00069 -0.20320 12 1PZ 0.44250 -0.00010 -0.00008 0.26751 -0.00085 13 4 C 1S 0.00010 -0.00086 0.19657 0.00004 0.00446 14 1PX -0.00011 -0.33358 -0.20459 0.00001 -0.00515 15 1PY -0.00021 0.01783 -0.05164 0.00123 0.41118 16 1PZ 0.33320 -0.00001 -0.00025 0.47434 -0.00149 17 5 C 1S -0.00017 0.05017 -0.26467 -0.00001 -0.00469 18 1PX 0.00011 -0.16376 0.15048 -0.00110 -0.34431 19 1PY -0.00003 0.32529 -0.18204 -0.00069 -0.20605 20 1PZ 0.14706 0.00005 -0.00024 0.10696 -0.00029 21 6 C 1S 0.00017 0.05020 0.26461 0.00002 -0.00477 22 1PX 0.00017 0.16363 0.15049 0.00111 0.34436 23 1PY 0.00013 0.32546 0.18211 -0.00069 -0.20591 24 1PZ 0.14710 -0.00006 -0.00021 -0.10686 0.00030 25 7 H 1S 0.17460 0.13623 -0.17451 -0.26928 0.00597 26 8 H 1S -0.23487 0.13609 0.17647 0.15322 -0.00238 27 9 H 1S -0.23506 0.13585 -0.17633 -0.15348 -0.00139 28 10 H 1S -0.17445 0.13630 0.17450 -0.26935 0.00586 29 11 H 1S -0.00011 0.25753 -0.29403 -0.00002 -0.00686 30 12 H 1S 0.00019 0.25762 0.29406 -0.00002 -0.00689 31 13 H 1S 0.17465 0.13624 0.17421 0.26943 0.00406 32 14 H 1S 0.23484 0.13596 -0.17656 0.15330 -0.00243 33 15 H 1S 0.23516 0.13584 0.17624 -0.15338 -0.00135 34 16 H 1S -0.17472 0.13628 -0.17425 0.26932 0.00416 11 12 13 14 15 O O O O O Eigenvalues -- -0.49096 -0.48254 -0.48208 -0.41644 -0.41043 1 1 C 1S 0.01339 -0.08456 -0.00038 0.02191 0.01663 2 1PX -0.05022 0.48424 0.00179 -0.04584 0.33938 3 1PY -0.14633 -0.02393 -0.00004 -0.38115 -0.03352 4 1PZ 0.00016 -0.00137 0.35838 0.00008 0.00019 5 2 C 1S 0.08292 -0.05355 -0.00023 -0.02084 -0.00660 6 1PX -0.26509 -0.00229 0.00026 0.02891 -0.39188 7 1PY 0.33572 -0.24967 -0.00112 0.36722 -0.00492 8 1PZ -0.00017 0.00130 -0.32690 -0.00001 -0.00035 9 3 C 1S 0.08292 0.05366 0.00016 0.02087 -0.00645 10 1PX 0.26484 -0.00218 0.00003 0.02672 0.39207 11 1PY 0.33549 0.25021 0.00086 -0.36720 -0.00698 12 1PZ -0.00010 0.00131 -0.32708 0.00003 0.00034 13 4 C 1S 0.01321 0.08459 0.00037 -0.02203 0.01646 14 1PX 0.04973 0.48438 0.00178 -0.04391 -0.33960 15 1PY -0.14629 0.02382 0.00015 0.38139 -0.03132 16 1PZ 0.00010 -0.00136 0.35843 0.00008 -0.00015 17 5 C 1S -0.06255 0.05809 0.00019 -0.01710 -0.02741 18 1PX -0.27781 0.00470 0.00023 -0.00856 0.35200 19 1PY 0.29503 -0.29488 -0.00139 -0.31698 0.05812 20 1PZ 0.00024 -0.00123 0.30564 -0.00020 -0.00017 21 6 C 1S -0.06259 -0.05817 -0.00016 0.01726 -0.02732 22 1PX 0.27761 0.00483 0.00001 -0.00649 -0.35208 23 1PY 0.29473 0.29523 0.00114 0.31658 0.05992 24 1PZ 0.00004 -0.00122 0.30563 -0.00017 0.00013 25 7 H 1S -0.01720 0.17800 0.21381 -0.01368 0.17956 26 8 H 1S -0.15203 0.07184 0.20059 -0.16285 -0.10056 27 9 H 1S -0.15157 -0.07349 0.20023 0.16321 -0.09977 28 10 H 1S -0.01719 -0.17807 -0.21384 0.01255 0.17959 29 11 H 1S 0.26753 -0.16535 -0.00085 -0.24835 -0.13140 30 12 H 1S 0.26721 0.16564 0.00065 0.24912 -0.12988 31 13 H 1S -0.01703 -0.17962 0.21262 0.01255 0.17934 32 14 H 1S -0.15202 -0.07204 -0.20059 0.16349 -0.09954 33 15 H 1S -0.15190 0.07327 -0.19999 -0.16262 -0.10081 34 16 H 1S -0.01735 0.17959 -0.21259 -0.01368 0.17928 16 17 18 19 20 O O V V V Eigenvalues -- -0.39020 -0.32369 0.05026 0.16099 0.16208 1 1 C 1S -0.00003 -0.00002 -0.00003 -0.07760 -0.07577 2 1PX 0.00027 0.00001 0.00004 0.27128 0.11080 3 1PY -0.00001 -0.00010 -0.00006 0.02464 0.43294 4 1PZ -0.24407 -0.22119 0.03373 -0.00001 -0.00011 5 2 C 1S -0.00003 0.00001 0.00000 -0.05859 0.08392 6 1PX -0.00023 -0.00004 0.00000 0.50068 0.10277 7 1PY 0.00004 0.00004 -0.00001 0.08309 0.37829 8 1PZ 0.44576 0.05670 -0.00873 0.00014 -0.00011 9 3 C 1S -0.00003 -0.00002 0.00000 0.05655 0.08544 10 1PX 0.00023 -0.00002 0.00001 0.50308 -0.09103 11 1PY 0.00001 -0.00006 -0.00002 -0.09177 0.37645 12 1PZ -0.44566 0.05661 0.00873 0.00013 0.00011 13 4 C 1S -0.00003 0.00002 -0.00002 0.07947 -0.07400 14 1PX -0.00026 -0.00002 -0.00003 0.27390 -0.10456 15 1PY 0.00002 0.00010 -0.00004 -0.03479 0.43245 16 1PZ 0.24399 -0.22115 -0.03373 -0.00002 0.00011 17 5 C 1S -0.00001 0.00004 0.00004 -0.03476 -0.05819 18 1PX 0.00027 0.00019 0.00016 0.25117 0.06265 19 1PY 0.00000 -0.00017 -0.00013 0.09135 0.22775 20 1PZ 0.07883 0.61862 0.68708 -0.00006 0.00007 21 6 C 1S 0.00000 -0.00007 0.00009 0.03608 -0.05732 22 1PX -0.00026 0.00013 -0.00011 0.25258 -0.05673 23 1PY 0.00002 0.00013 -0.00008 -0.09659 0.22538 24 1PZ -0.07907 0.61862 -0.68707 -0.00003 -0.00005 25 7 H 1S -0.16266 -0.17592 0.11533 -0.16193 -0.02430 26 8 H 1S -0.30210 -0.04064 0.00757 -0.09766 0.15335 27 9 H 1S 0.30218 -0.04057 -0.00759 0.09393 0.15548 28 10 H 1S -0.16261 0.17590 0.11533 0.16240 -0.02037 29 11 H 1S -0.00012 -0.00008 0.00002 0.10826 -0.17089 30 12 H 1S -0.00010 0.00008 -0.00001 -0.10413 -0.17331 31 13 H 1S 0.16288 -0.17589 -0.11530 0.16234 -0.02042 32 14 H 1S -0.30204 0.04057 0.00757 0.09401 0.15563 33 15 H 1S 0.30222 0.04063 -0.00759 -0.09758 0.15319 34 16 H 1S 0.16293 0.17592 -0.11530 -0.16186 -0.02432 21 22 23 24 25 V V V V V Eigenvalues -- 0.18873 0.19245 0.19672 0.19996 0.21259 1 1 C 1S -0.01203 0.16510 0.00023 -0.05831 0.00003 2 1PX -0.02175 -0.44813 -0.00062 0.19096 -0.00007 3 1PY 0.46310 0.12469 -0.00004 0.06599 -0.00005 4 1PZ -0.00013 0.00003 0.22726 0.00070 -0.37679 5 2 C 1S 0.07017 -0.10662 -0.00063 0.19576 0.00001 6 1PX 0.17676 -0.04113 0.00099 -0.33956 0.00012 7 1PY 0.29774 -0.18054 -0.00070 0.30393 -0.00012 8 1PZ -0.00019 0.00010 0.36254 0.00088 -0.24618 9 3 C 1S -0.07077 -0.10659 0.00063 -0.19569 0.00001 10 1PX 0.17719 0.03974 0.00099 -0.33940 -0.00013 11 1PY -0.29841 -0.17939 0.00068 -0.30369 -0.00014 12 1PZ -0.00019 -0.00012 0.36231 0.00087 0.24653 13 4 C 1S 0.01295 0.16520 -0.00022 0.05802 0.00003 14 1PX -0.01923 0.44846 -0.00059 0.19031 0.00009 15 1PY -0.46229 0.12725 0.00004 -0.06594 -0.00005 16 1PZ -0.00011 -0.00004 0.22698 0.00067 0.37691 17 5 C 1S 0.11140 -0.20247 -0.00035 0.13941 0.00004 18 1PX -0.28136 0.12109 -0.00117 0.36353 -0.00001 19 1PY -0.24252 0.30715 -0.00002 -0.02460 0.00010 20 1PZ 0.00004 0.00008 -0.02734 -0.00020 -0.08626 21 6 C 1S -0.11248 -0.20197 0.00036 -0.13927 -0.00002 22 1PX -0.28211 -0.11925 -0.00116 0.36357 0.00004 23 1PY 0.24421 0.30583 0.00004 0.02429 0.00007 24 1PZ 0.00002 -0.00008 -0.02741 -0.00019 0.08624 25 7 H 1S 0.02548 0.17055 -0.21031 -0.08271 0.31656 26 8 H 1S 0.06018 -0.00912 0.33714 0.13195 -0.21121 27 9 H 1S -0.06029 -0.00906 0.33774 -0.12966 0.21150 28 10 H 1S -0.02466 0.17072 0.21007 0.08246 0.31668 29 11 H 1S -0.02379 -0.05293 -0.00032 0.10130 -0.00010 30 12 H 1S 0.02337 -0.05324 0.00030 -0.10105 -0.00006 31 13 H 1S -0.02463 0.17076 -0.21057 0.08121 -0.31668 32 14 H 1S -0.06006 -0.00896 -0.33694 -0.13173 -0.21153 33 15 H 1S 0.06042 -0.00919 -0.33796 0.12985 0.21120 34 16 H 1S 0.02544 0.17058 0.21082 -0.08142 -0.31658 26 27 28 29 30 V V V V V Eigenvalues -- 0.22490 0.22784 0.22950 0.23876 0.24167 1 1 C 1S -0.12061 -0.00025 -0.12968 -0.02560 0.00014 2 1PX -0.04716 0.00025 0.11753 -0.28299 0.00009 3 1PY 0.05246 -0.00011 -0.08694 0.04299 0.00029 4 1PZ -0.00025 0.39990 -0.00071 0.00006 0.26902 5 2 C 1S -0.14417 0.00003 0.03074 -0.00664 0.00012 6 1PX -0.05509 -0.00012 -0.06625 0.08913 0.00023 7 1PY 0.14197 0.00007 0.10632 -0.13268 -0.00016 8 1PZ 0.00010 -0.25032 0.00038 -0.00003 -0.41115 9 3 C 1S -0.14422 -0.00010 -0.02968 0.00726 0.00012 10 1PX 0.05492 -0.00009 -0.06661 0.08874 -0.00024 11 1PY 0.14175 -0.00001 -0.10721 0.13236 -0.00017 12 1PZ 0.00003 -0.25027 0.00044 0.00008 0.41118 13 4 C 1S -0.11990 0.00021 0.13064 0.02609 0.00011 14 1PX 0.04726 0.00028 0.11700 -0.28319 -0.00003 15 1PY 0.05295 0.00012 0.08690 -0.04286 0.00029 16 1PZ 0.00009 0.39997 -0.00069 0.00001 -0.26900 17 5 C 1S -0.24517 -0.00097 -0.50098 0.10730 -0.00027 18 1PX 0.18102 -0.00030 -0.17331 0.31394 0.00020 19 1PY -0.25368 -0.00020 -0.11720 -0.34536 -0.00004 20 1PZ -0.00011 -0.03885 0.00013 -0.00014 0.05313 21 6 C 1S -0.24233 0.00088 0.50226 -0.10718 -0.00028 22 1PX -0.18165 -0.00037 -0.17245 0.31383 -0.00027 23 1PY -0.25242 0.00009 0.11860 0.34590 -0.00012 24 1PZ 0.00008 -0.03883 0.00019 -0.00010 -0.05313 25 7 H 1S 0.09862 -0.31427 0.02878 0.15866 -0.19353 26 8 H 1S 0.16830 -0.19769 0.04192 -0.08334 -0.30081 27 9 H 1S 0.16801 -0.19783 -0.04228 0.08267 0.30072 28 10 H 1S 0.09806 0.31436 -0.02961 -0.15909 -0.19347 29 11 H 1S 0.45353 0.00074 0.37877 0.31296 0.00027 30 12 H 1S 0.45079 -0.00056 -0.38128 -0.31341 0.00038 31 13 H 1S 0.09792 -0.31442 -0.02853 -0.15908 0.19334 32 14 H 1S 0.16813 0.19773 -0.04307 0.08268 -0.30087 33 15 H 1S 0.16798 0.19795 0.04121 -0.08317 0.30071 34 16 H 1S 0.09823 0.31440 0.02768 0.15873 0.19330 31 32 33 34 V V V V Eigenvalues -- 0.24669 0.25843 0.26023 0.26523 1 1 C 1S 0.25595 -0.31621 0.36914 -0.32993 2 1PX 0.11184 -0.12570 0.07879 0.01668 3 1PY 0.20670 -0.07865 -0.09773 0.06401 4 1PZ -0.00025 0.00004 0.00002 0.00001 5 2 C 1S 0.23961 -0.29048 -0.30124 0.40755 6 1PX 0.12459 0.11256 -0.19100 -0.00564 7 1PY -0.12096 0.20928 0.00561 0.01013 8 1PZ 0.00040 -0.00004 -0.00007 0.00003 9 3 C 1S 0.23969 0.28997 -0.30346 -0.40614 10 1PX -0.12467 0.11302 0.19068 -0.00651 11 1PY -0.12104 -0.20919 0.00630 -0.01011 12 1PZ -0.00040 -0.00004 0.00008 0.00004 13 4 C 1S 0.25549 0.31706 0.36980 0.32846 14 1PX -0.11161 -0.12596 -0.07855 0.01687 15 1PY 0.20659 0.07848 -0.09805 -0.06342 16 1PZ 0.00026 0.00003 -0.00003 0.00000 17 5 C 1S -0.21903 0.00312 -0.02210 -0.02684 18 1PX 0.19113 0.09404 0.02446 -0.00546 19 1PY -0.00569 0.18359 0.08719 0.18602 20 1PZ -0.00004 0.00000 0.00003 0.00003 21 6 C 1S -0.21937 -0.00328 -0.02203 0.02680 22 1PX -0.19149 0.09396 -0.02464 -0.00540 23 1PY -0.00612 -0.18341 0.08675 -0.18643 24 1PZ 0.00002 -0.00001 -0.00003 0.00002 25 7 H 1S -0.19566 0.21864 -0.24581 0.18212 26 8 H 1S -0.20146 0.21484 0.21072 -0.23621 27 9 H 1S -0.20200 -0.21448 0.21221 0.23535 28 10 H 1S -0.19523 -0.21925 -0.24618 -0.18124 29 11 H 1S 0.22155 -0.08022 -0.02719 -0.09469 30 12 H 1S 0.22224 0.08031 -0.02693 0.09496 31 13 H 1S -0.19551 -0.21926 -0.24617 -0.18125 32 14 H 1S -0.20158 -0.21448 0.21219 0.23529 33 15 H 1S -0.20187 0.21484 0.21073 -0.23626 34 16 H 1S -0.19593 0.21867 -0.24581 0.18215 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.02960 2 1PX 0.04932 1.09091 3 1PY -0.00175 -0.00564 1.00574 4 1PZ 0.00000 -0.00001 0.00004 1.14589 5 2 C 1S 0.22117 -0.27141 -0.36877 0.00010 1.02902 6 1PX 0.19031 -0.10238 -0.30612 0.00010 0.02537 7 1PY 0.42428 -0.40209 -0.50478 0.00015 -0.04572 8 1PZ -0.00013 0.00012 0.00017 0.07172 0.00003 9 3 C 1S 0.00701 0.00464 -0.01026 0.00001 0.21825 10 1PX 0.00659 0.01771 0.00726 0.00001 0.45743 11 1PY -0.00906 -0.00410 0.01453 -0.00001 0.04632 12 1PZ 0.00002 0.00000 -0.00002 -0.00056 0.00020 13 4 C 1S -0.02659 0.02583 0.00685 0.00000 0.00700 14 1PX -0.02584 0.02478 0.00645 0.00000 -0.00463 15 1PY 0.00685 -0.00643 -0.03847 0.00001 -0.01026 16 1PZ 0.00000 0.00000 -0.00001 0.00798 -0.00001 17 5 C 1S 0.00070 0.01141 0.00055 -0.00001 -0.03083 18 1PX -0.00113 0.02001 -0.01906 -0.00003 -0.00886 19 1PY 0.00670 0.00975 0.00996 0.00001 0.02141 20 1PZ 0.00000 -0.00004 0.00001 -0.09644 0.00000 21 6 C 1S 0.25514 -0.29035 0.42519 -0.00008 0.00701 22 1PX 0.20519 -0.11094 0.33163 -0.00004 0.00924 23 1PY -0.38545 0.36980 -0.46418 0.00010 -0.00258 24 1PZ 0.00003 0.00000 0.00004 0.18344 0.00000 25 7 H 1S 0.48528 0.50249 -0.00119 0.68192 0.00309 26 8 H 1S 0.00253 -0.00381 -0.01341 0.00694 0.48696 27 9 H 1S 0.02439 -0.02360 -0.03518 0.00293 0.00293 28 10 H 1S 0.00614 -0.00343 -0.00119 -0.01212 0.02388 29 11 H 1S 0.03673 -0.03944 0.05847 -0.00001 0.01342 30 12 H 1S -0.02270 0.01311 -0.02314 0.00000 0.03760 31 13 H 1S 0.00613 -0.00341 -0.00119 0.01212 0.02385 32 14 H 1S 0.02445 -0.02365 -0.03526 -0.00292 0.00291 33 15 H 1S 0.00254 -0.00381 -0.01341 -0.00694 0.48695 34 16 H 1S 0.48526 0.50239 -0.00150 -0.68201 0.00310 6 7 8 9 10 6 1PX 1.02088 7 1PY -0.03599 1.05751 8 1PZ -0.00003 0.00002 1.15236 9 3 C 1S -0.45747 0.04602 -0.00020 1.02906 10 1PX -0.71513 0.04306 -0.00034 -0.02538 1.02081 11 1PY -0.04363 0.10404 0.00000 -0.04573 0.03596 12 1PZ -0.00034 0.00000 0.07165 -0.00003 -0.00003 13 4 C 1S -0.00657 -0.00907 -0.00002 0.22109 -0.19054 14 1PX 0.01769 0.00411 0.00000 0.27153 -0.10281 15 1PY -0.00727 0.01454 0.00002 -0.36860 0.30638 16 1PZ 0.00001 0.00001 -0.00056 -0.00010 0.00010 17 5 C 1S 0.01802 -0.02327 0.00002 0.00701 -0.01046 18 1PX -0.02657 -0.02336 0.00001 -0.00923 0.01385 19 1PY -0.03041 0.00512 -0.00002 -0.00257 -0.00582 20 1PZ 0.00000 0.00001 0.01360 0.00000 -0.00002 21 6 C 1S 0.01047 -0.00234 0.00000 -0.03083 -0.01801 22 1PX 0.01385 -0.00886 0.00000 0.00884 -0.02661 23 1PY 0.00581 0.01211 0.00000 0.02142 0.03041 24 1PZ -0.00002 0.00000 -0.01280 -0.00001 0.00000 25 7 H 1S 0.01042 0.00995 -0.00585 0.02390 0.04286 26 8 H 1S 0.25194 -0.43383 -0.69464 0.00291 0.01390 27 9 H 1S -0.01389 -0.00417 0.00774 0.48700 -0.25114 28 10 H 1S -0.04284 0.00211 0.00378 0.00308 -0.01041 29 11 H 1S -0.00467 0.00791 -0.00001 0.03761 -0.03102 30 12 H 1S 0.03097 0.06516 -0.00002 0.01342 0.00466 31 13 H 1S -0.04278 0.00211 -0.00381 0.00309 -0.01040 32 14 H 1S -0.01389 -0.00420 -0.00773 0.48701 -0.25169 33 15 H 1S 0.25139 -0.43314 0.69528 0.00293 0.01390 34 16 H 1S 0.01041 0.00995 0.00586 0.02386 0.04280 11 12 13 14 15 11 1PY 1.05750 12 1PZ -0.00002 1.15234 13 4 C 1S 0.42412 0.00013 1.02964 14 1PX 0.40228 0.00012 -0.04931 1.09087 15 1PY -0.50451 -0.00017 -0.00180 0.00569 1.00572 16 1PZ -0.00015 0.07169 0.00000 0.00000 -0.00003 17 5 C 1S -0.00235 0.00001 0.25517 0.29020 0.42533 18 1PX 0.00886 -0.00001 -0.20504 -0.11065 -0.33149 19 1PY 0.01211 0.00000 -0.38555 -0.36967 -0.46441 20 1PZ 0.00000 -0.01279 -0.00003 0.00000 -0.00005 21 6 C 1S -0.02329 -0.00002 0.00070 -0.01141 0.00054 22 1PX 0.02335 0.00001 0.00113 0.02001 0.01907 23 1PY 0.00516 0.00002 0.00670 -0.00974 0.00996 24 1PZ -0.00002 0.01359 0.00000 -0.00004 0.00000 25 7 H 1S 0.00214 -0.00378 0.00614 0.00343 -0.00119 26 8 H 1S -0.00419 0.00772 0.02446 0.02368 -0.03526 27 9 H 1S -0.43324 -0.69529 0.00253 0.00381 -0.01338 28 10 H 1S 0.00992 0.00585 0.48531 -0.50248 -0.00146 29 11 H 1S 0.06516 0.00002 -0.02271 -0.01311 -0.02316 30 12 H 1S 0.00792 0.00001 0.03673 0.03941 0.05848 31 13 H 1S 0.00993 -0.00586 0.48529 -0.50235 -0.00174 32 14 H 1S -0.43393 0.69465 0.00252 0.00380 -0.01338 33 15 H 1S -0.00417 -0.00773 0.02439 0.02362 -0.03518 34 16 H 1S 0.00214 0.00381 0.00613 0.00342 -0.00118 16 17 18 19 20 16 1PZ 1.14588 17 5 C 1S 0.00005 1.10154 18 1PX -0.00003 -0.03321 0.99929 19 1PY -0.00009 0.06062 -0.03392 1.02543 20 1PZ 0.18345 0.00005 0.00003 -0.00001 1.03080 21 6 C 1S 0.00002 0.28975 0.49090 -0.00449 -0.00024 22 1PX -0.00002 -0.49091 -0.64836 -0.01219 0.00040 23 1PY 0.00000 -0.00471 0.01184 0.10694 0.00007 24 1PZ -0.09644 0.00019 0.00044 -0.00013 0.96016 25 7 H 1S 0.01212 0.02645 0.03927 0.00296 -0.11926 26 8 H 1S 0.00292 0.00632 0.00041 -0.00316 -0.01180 27 9 H 1S 0.00694 0.02768 -0.02122 -0.03381 0.01803 28 10 H 1S -0.68191 0.00896 -0.01341 -0.01151 -0.04736 29 11 H 1S 0.00000 0.56927 -0.40590 0.69102 0.00016 30 12 H 1S 0.00000 -0.01896 -0.02275 0.00230 0.00004 31 13 H 1S 0.68203 0.00896 -0.01340 -0.01153 0.04735 32 14 H 1S -0.00694 0.02772 -0.02125 -0.03385 -0.01802 33 15 H 1S -0.00293 0.00631 0.00042 -0.00316 0.01182 34 16 H 1S -0.01212 0.02648 0.03935 0.00292 0.11921 21 22 23 24 25 21 6 C 1S 1.10151 22 1PX 0.03317 0.99926 23 1PY 0.06063 0.03391 1.02546 24 1PZ -0.00006 0.00002 0.00001 1.03082 25 7 H 1S 0.00896 0.01342 -0.01151 0.04736 0.85448 26 8 H 1S 0.02773 0.02128 -0.03386 0.01802 0.03848 27 9 H 1S 0.00631 -0.00042 -0.00316 -0.01182 0.00105 28 10 H 1S 0.02644 -0.03927 0.00293 0.11926 -0.01046 29 11 H 1S -0.01896 0.02275 0.00231 -0.00002 -0.00439 30 12 H 1S 0.56932 0.40561 0.69116 -0.00006 -0.00542 31 13 H 1S 0.02649 -0.03934 0.00291 -0.11921 0.02094 32 14 H 1S 0.00632 -0.00041 -0.00317 0.01180 -0.00279 33 15 H 1S 0.02770 0.02124 -0.03382 -0.01804 -0.02833 34 16 H 1S 0.00897 0.01341 -0.01153 -0.04734 0.03076 26 27 28 29 30 26 8 H 1S 0.86792 27 9 H 1S -0.03030 0.86793 28 10 H 1S -0.00279 -0.02831 0.85449 29 11 H 1S 0.00757 -0.00527 -0.00541 0.86624 30 12 H 1S -0.00528 0.00755 -0.00439 -0.01370 0.86626 31 13 H 1S 0.00105 0.03853 0.03076 -0.00541 -0.00440 32 14 H 1S 0.04083 0.02069 0.03847 -0.00528 0.00756 33 15 H 1S 0.02071 0.04094 0.00105 0.00756 -0.00527 34 16 H 1S -0.02833 -0.00277 0.02094 -0.00440 -0.00540 31 32 33 34 31 13 H 1S 0.85450 32 14 H 1S -0.02831 0.86793 33 15 H 1S -0.00277 -0.03030 0.86792 34 16 H 1S -0.01046 0.00104 0.03854 0.85449 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.02960 2 1PX 0.00000 1.09091 3 1PY 0.00000 0.00000 1.00574 4 1PZ 0.00000 0.00000 0.00000 1.14589 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.02902 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 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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 1.10151 22 1PX 0.00000 0.99926 23 1PY 0.00000 0.00000 1.02546 24 1PZ 0.00000 0.00000 0.00000 1.03082 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85448 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 0.86792 27 9 H 1S 0.00000 0.86793 28 10 H 1S 0.00000 0.00000 0.85449 29 11 H 1S 0.00000 0.00000 0.00000 0.86624 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86626 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 0.85450 32 14 H 1S 0.00000 0.86793 33 15 H 1S 0.00000 0.00000 0.86792 34 16 H 1S 0.00000 0.00000 0.00000 0.85449 Gross orbital populations: 1 1 1 C 1S 1.02960 2 1PX 1.09091 3 1PY 1.00574 4 1PZ 1.14589 5 2 C 1S 1.02902 6 1PX 1.02088 7 1PY 1.05751 8 1PZ 1.15236 9 3 C 1S 1.02906 10 1PX 1.02081 11 1PY 1.05750 12 1PZ 1.15234 13 4 C 1S 1.02964 14 1PX 1.09087 15 1PY 1.00572 16 1PZ 1.14588 17 5 C 1S 1.10154 18 1PX 0.99929 19 1PY 1.02543 20 1PZ 1.03080 21 6 C 1S 1.10151 22 1PX 0.99926 23 1PY 1.02546 24 1PZ 1.03082 25 7 H 1S 0.85448 26 8 H 1S 0.86792 27 9 H 1S 0.86793 28 10 H 1S 0.85449 29 11 H 1S 0.86624 30 12 H 1S 0.86626 31 13 H 1S 0.85450 32 14 H 1S 0.86793 33 15 H 1S 0.86792 34 16 H 1S 0.85449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.272142 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.259703 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.272117 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.157058 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157056 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 0.854482 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867921 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867928 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854490 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866244 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866258 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 0.854496 0.000000 0.000000 0.000000 14 H 0.000000 0.867934 0.000000 0.000000 15 H 0.000000 0.000000 0.867916 0.000000 16 H 0.000000 0.000000 0.000000 0.854487 Mulliken charges: 1 1 C -0.272142 2 C -0.259766 3 C -0.259703 4 C -0.272117 5 C -0.157058 6 C -0.157056 7 H 0.145518 8 H 0.132079 9 H 0.132072 10 H 0.145510 11 H 0.133756 12 H 0.133742 13 H 0.145504 14 H 0.132066 15 H 0.132084 16 H 0.145513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018889 2 C 0.004398 3 C 0.004434 4 C 0.018896 5 C -0.023303 6 C -0.023314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.5882 Z= 0.0002 Tot= 0.5882 N-N= 1.509649623194D+02 E-N=-2.586146545614D+02 KE=-2.160544513647D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177214 -1.199031 2 O -1.032885 -1.050093 3 O -0.982545 -0.995448 4 O -0.809706 -0.804943 5 O -0.793852 -0.788400 6 O -0.649915 -0.649566 7 O -0.636209 -0.624709 8 O -0.582409 -0.621605 9 O -0.551865 -0.564273 10 O -0.543978 -0.467377 11 O -0.490965 -0.483792 12 O -0.482544 -0.470054 13 O -0.482081 -0.497046 14 O -0.416445 -0.406155 15 O -0.410432 -0.395143 16 O -0.390199 -0.427540 17 O -0.323687 -0.357545 18 V 0.050260 -0.256315 19 V 0.160993 -0.180589 20 V 0.162083 -0.179019 21 V 0.188727 -0.135598 22 V 0.192448 -0.176743 23 V 0.196720 -0.250989 24 V 0.199959 -0.168132 25 V 0.212589 -0.230000 26 V 0.224902 -0.235669 27 V 0.227836 -0.213925 28 V 0.229503 -0.228415 29 V 0.238761 -0.172739 30 V 0.241667 -0.198719 31 V 0.246687 -0.210385 32 V 0.258433 -0.200791 33 V 0.260231 -0.217160 34 V 0.265225 -0.218311 Total kinetic energy from orbitals=-2.160544513647D+01 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 -0.086291469 -0.054063010 0.000056852 2 6 0.051557656 -0.090512914 -0.000013928 3 6 0.104021277 0.000870092 0.000103280 4 6 0.003834472 0.101517986 -0.000099487 5 6 -0.131825408 -0.046503371 0.000030642 6 6 -0.025571935 0.137417576 -0.000133531 7 1 -0.018007860 -0.023164045 -0.024951486 8 1 0.014788036 -0.025969463 0.023962221 9 1 0.029840121 0.000202625 0.023978077 10 1 0.011041827 0.027167594 0.024935836 11 1 0.003085322 -0.005010154 0.000007552 12 1 0.005806214 -0.000154835 0.000006589 13 1 0.011059225 0.027128139 -0.024972782 14 1 0.029885672 0.000177447 -0.023921835 15 1 0.014784448 -0.025966541 -0.023967185 16 1 -0.018007600 -0.023137126 0.024979185 ------------------------------------------------------------------- Cartesian Forces: Max 0.137417576 RMS 0.044088948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160325283 RMS 0.036460233 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 -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03809 0.03971 0.04524 0.04807 0.06071 Eigenvalues --- 0.06262 0.06670 0.06748 0.09702 0.10236 Eigenvalues --- 0.10239 0.11023 0.11025 0.11609 0.13056 Eigenvalues --- 0.13443 0.16000 0.16000 0.22023 0.22117 Eigenvalues --- 0.22126 0.33709 0.33726 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42209 0.42276 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.87972576D-01 EMin= 2.15206386D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.05574472 RMS(Int)= 0.00033605 Iteration 2 RMS(Cart)= 0.00034411 RMS(Int)= 0.00019965 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.16033 0.00000 0.13714 0.13735 2.77382 R2 2.63584 0.11049 0.00000 0.09053 0.09030 2.72614 R3 2.02201 0.03731 0.00000 0.03652 0.03652 2.05853 R4 2.02201 0.03731 0.00000 0.03653 0.03653 2.05853 R5 2.63562 0.15840 0.00000 0.13766 0.13810 2.77372 R6 2.02201 0.03699 0.00000 0.03621 0.03621 2.05822 R7 2.02201 0.03699 0.00000 0.03622 0.03622 2.05822 R8 2.63697 0.16000 0.00000 0.13694 0.13715 2.77413 R9 2.02201 0.03697 0.00000 0.03619 0.03619 2.05820 R10 2.02201 0.03697 0.00000 0.03619 0.03619 2.05820 R11 2.63584 0.11049 0.00000 0.09051 0.09028 2.72612 R12 2.02201 0.03729 0.00000 0.03651 0.03651 2.05851 R13 2.02201 0.03729 0.00000 0.03651 0.03651 2.05851 R14 2.63643 -0.03652 0.00000 -0.03533 -0.03577 2.60066 R15 2.07825 -0.00588 0.00000 -0.00614 -0.00614 2.07210 R16 2.07795 -0.00581 0.00000 -0.00606 -0.00606 2.07189 A1 2.09437 -0.00866 0.00000 -0.01157 -0.01158 2.08279 A2 1.87078 0.00681 0.00000 0.01134 0.01134 1.88213 A3 1.87078 0.00681 0.00000 0.01135 0.01135 1.88213 A4 1.87078 0.00058 0.00000 0.00000 0.00005 1.87084 A5 1.87078 0.00059 0.00000 0.00002 0.00007 1.87085 A6 1.87699 -0.00653 0.00000 -0.01221 -0.01228 1.86471 A7 2.09455 -0.02251 0.00000 -0.01830 -0.01756 2.07698 A8 1.87074 0.00765 0.00000 0.00738 0.00720 1.87794 A9 1.87074 0.00763 0.00000 0.00737 0.00719 1.87793 A10 1.87074 0.00787 0.00000 0.00781 0.00762 1.87837 A11 1.87074 0.00788 0.00000 0.00781 0.00763 1.87837 A12 1.87696 -0.00818 0.00000 -0.01274 -0.01268 1.86428 A13 2.09429 -0.02244 0.00000 -0.01823 -0.01749 2.07680 A14 1.87080 0.00787 0.00000 0.00781 0.00763 1.87843 A15 1.87080 0.00786 0.00000 0.00781 0.00763 1.87843 A16 1.87080 0.00760 0.00000 0.00733 0.00715 1.87795 A17 1.87080 0.00762 0.00000 0.00734 0.00716 1.87796 A18 1.87700 -0.00817 0.00000 -0.01273 -0.01267 1.86433 A19 2.09429 -0.00858 0.00000 -0.01153 -0.01154 2.08275 A20 1.87080 0.00678 0.00000 0.01131 0.01131 1.88211 A21 1.87080 0.00678 0.00000 0.01132 0.01132 1.88212 A22 1.87080 0.00057 0.00000 0.00001 0.00006 1.87087 A23 1.87080 0.00058 0.00000 0.00002 0.00007 1.87088 A24 1.87700 -0.00652 0.00000 -0.01220 -0.01226 1.86473 A25 2.09448 0.03111 0.00000 0.02982 0.02910 2.12357 A26 2.09459 -0.01573 0.00000 -0.01518 -0.01482 2.07977 A27 2.09411 -0.01538 0.00000 -0.01464 -0.01428 2.07984 A28 2.09440 0.03108 0.00000 0.02981 0.02909 2.12348 A29 2.09453 -0.01570 0.00000 -0.01516 -0.01480 2.07974 A30 2.09426 -0.01538 0.00000 -0.01465 -0.01429 2.07996 D1 0.00056 0.00001 0.00000 0.00002 0.00001 0.00058 D2 2.13679 0.00101 0.00000 0.00378 0.00382 2.14061 D3 -2.13566 -0.00099 0.00000 -0.00375 -0.00379 -2.13945 D4 2.13675 0.00045 0.00000 0.00152 0.00149 2.13825 D5 -2.01021 0.00145 0.00000 0.00529 0.00529 -2.00491 D6 0.00053 -0.00055 0.00000 -0.00224 -0.00231 -0.00178 D7 -2.13562 -0.00045 0.00000 -0.00152 -0.00149 -2.13711 D8 0.00060 0.00055 0.00000 0.00224 0.00231 0.00291 D9 2.01133 -0.00145 0.00000 -0.00528 -0.00529 2.00605 D10 0.00026 -0.00001 0.00000 -0.00002 -0.00002 0.00024 D11 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D12 -2.13593 -0.00349 0.00000 -0.00706 -0.00706 -2.14299 D13 1.00521 -0.00348 0.00000 -0.00704 -0.00704 0.99817 D14 2.13645 0.00348 0.00000 0.00704 0.00704 2.14349 D15 -1.00559 0.00349 0.00000 0.00706 0.00706 -0.99853 D16 -0.00099 0.00001 0.00000 0.00001 0.00001 -0.00098 D17 2.13518 0.00089 0.00000 0.00355 0.00358 2.13876 D18 -2.13717 -0.00088 0.00000 -0.00354 -0.00358 -2.14074 D19 -2.13722 -0.00088 0.00000 -0.00355 -0.00358 -2.14080 D20 -0.00104 0.00000 0.00000 -0.00001 -0.00001 -0.00105 D21 2.00979 -0.00177 0.00000 -0.00709 -0.00717 2.00263 D22 2.13523 0.00089 0.00000 0.00356 0.00359 2.13883 D23 -2.01178 0.00177 0.00000 0.00709 0.00717 -2.00461 D24 -0.00094 0.00000 0.00000 0.00001 0.00001 -0.00093 D25 0.00060 0.00001 0.00000 0.00001 0.00001 0.00061 D26 2.13677 0.00046 0.00000 0.00153 0.00150 2.13827 D27 -2.13558 -0.00046 0.00000 -0.00153 -0.00150 -2.13708 D28 -2.13558 -0.00100 0.00000 -0.00376 -0.00380 -2.13938 D29 0.00059 -0.00055 0.00000 -0.00224 -0.00231 -0.00172 D30 2.01143 -0.00146 0.00000 -0.00530 -0.00531 2.00612 D31 2.13677 0.00102 0.00000 0.00379 0.00383 2.14060 D32 -2.01024 0.00147 0.00000 0.00531 0.00531 -2.00493 D33 0.00060 0.00055 0.00000 0.00225 0.00232 0.00291 D34 0.00023 -0.00001 0.00000 -0.00002 -0.00002 0.00021 D35 -3.14158 -0.00001 0.00000 -0.00001 -0.00001 3.14159 D36 -2.13594 -0.00348 0.00000 -0.00704 -0.00704 -2.14299 D37 1.00543 -0.00348 0.00000 -0.00704 -0.00704 0.99839 D38 2.13640 0.00348 0.00000 0.00703 0.00703 2.14344 D39 -1.00541 0.00348 0.00000 0.00704 0.00704 -0.99837 D40 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00065 D41 3.14138 -0.00001 0.00000 -0.00001 -0.00001 3.14138 D42 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D43 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.160325 0.000450 NO RMS Force 0.036460 0.000300 NO Maximum Displacement 0.156995 0.001800 NO RMS Displacement 0.055732 0.001200 NO Predicted change in Energy=-8.332664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331250 0.344532 0.000012 2 6 0 0.136366 0.318811 0.000023 3 6 0 0.870404 1.589873 0.000032 4 6 0 0.114287 2.848174 -0.001232 5 6 0 -1.327700 2.806152 -0.001688 6 6 0 -2.015857 1.614351 -0.000717 7 1 0 -1.674647 -0.206882 -0.874434 8 1 0 0.455804 -0.246445 0.874508 9 1 0 1.518863 1.596229 0.875082 10 1 0 0.419422 3.421684 0.873178 11 1 0 -1.889677 3.747701 -0.002629 12 1 0 -3.112138 1.630223 -0.000905 13 1 0 0.420025 3.420301 -0.876338 14 1 0 1.520372 1.595366 -0.873904 15 1 0 0.455805 -0.246442 -0.874465 16 1 0 -1.674649 -0.205894 0.875081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467842 0.000000 3 C 2.529457 1.467791 0.000000 4 C 2.890986 2.529460 1.468004 0.000000 5 C 2.461623 2.886236 2.512170 1.442598 0.000000 6 C 1.442612 2.512070 2.886365 2.461672 1.376209 7 H 1.089328 2.078653 3.235785 3.646386 3.156015 8 H 2.075466 1.089164 2.075732 3.234226 3.642383 9 H 3.233518 2.075771 1.089152 2.075603 3.214896 10 H 3.646386 3.235791 2.078773 1.089318 2.048585 11 H 3.448682 3.982731 3.503466 2.196593 1.096510 12 H 2.196489 3.503225 3.982746 3.448655 2.137061 13 H 3.646273 3.235385 2.078781 1.089319 2.048593 14 H 3.234202 2.075768 1.089152 2.075610 3.215319 15 H 2.075458 1.089165 2.075738 3.233545 3.641560 16 H 1.089329 2.078658 3.235396 3.646306 3.156188 6 7 8 9 10 6 C 0.000000 7 H 2.048584 0.000000 8 H 3.215228 2.756662 0.000000 9 H 3.641648 4.063315 2.127332 0.000000 10 H 3.156062 4.539357 3.668309 2.130976 0.000000 11 H 2.137079 4.055244 4.714218 4.125209 2.491036 12 H 1.096395 2.490861 4.125341 4.713245 4.055276 13 H 3.156214 4.188569 4.063467 2.757201 1.749517 14 H 3.642490 3.668275 2.753636 1.748987 2.756777 15 H 3.214826 2.130820 1.748972 2.754350 4.063339 16 H 2.048595 1.749516 2.130839 3.666902 4.188611 11 12 13 14 15 11 H 0.000000 12 H 2.445020 0.000000 13 H 2.491040 4.055482 0.000000 14 H 4.125542 4.714179 2.130999 0.000000 15 H 4.713233 4.124948 3.666918 2.127336 0.000000 16 H 4.055555 2.490994 4.539209 4.063452 2.757062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445485 0.077730 -0.000053 2 6 0 0.733687 -1.205977 0.000296 3 6 0 -0.734104 -1.205839 -0.000291 4 6 0 -1.445501 0.078275 0.000054 5 6 0 -0.687864 1.305905 0.000196 6 6 0 0.688345 1.305683 -0.000233 7 1 0 2.094382 0.099716 0.874639 8 1 0 1.063723 -1.765749 -0.873780 9 1 0 -1.063608 -1.764611 -0.875193 10 1 0 -2.094394 0.100473 -0.874623 11 1 0 -1.222083 2.263476 0.000450 12 1 0 1.222937 2.262916 -0.000311 13 1 0 -2.094187 0.100131 0.874894 14 1 0 -1.064304 -1.765478 0.873794 15 1 0 1.063031 -1.764878 0.875192 16 1 0 2.094216 0.099340 -0.874877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8127678 4.7740508 2.5455757 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.9772351452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_PRODUCToptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000004 0.000209 Ang= -0.02 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) = 0.257655870593E-01 A.U. after 13 cycles NFock= 12 Conv=0.12D-08 -V/T= 1.0012 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 -0.035452804 -0.022504371 0.000037139 2 6 0.018586236 -0.032497863 -0.000013342 3 6 0.037354201 0.000263659 0.000045508 4 6 0.001833594 0.041853178 -0.000051430 5 6 -0.068891734 -0.040684153 0.000041774 6 6 0.000851884 0.079993388 -0.000093573 7 1 -0.008850182 -0.012011540 -0.012303775 8 1 0.006856971 -0.012331230 0.010765662 9 1 0.014090018 0.000236539 0.010778141 10 1 0.005970369 0.013670746 0.012300783 11 1 0.005004132 -0.002427215 0.000005900 12 1 0.004551273 -0.003110793 0.000007829 13 1 0.005978847 0.013650439 -0.012318971 14 1 0.014111597 0.000225623 -0.010750479 15 1 0.006855184 -0.012328602 -0.010769157 16 1 -0.008849585 -0.011997807 0.012317990 ------------------------------------------------------------------- Cartesian Forces: Max 0.079993388 RMS 0.021375980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064757693 RMS 0.015719448 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= -7.22D-02 DEPred=-8.33D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0363D-01 Trust test= 8.67D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03806 0.03996 0.04570 0.04835 0.06073 Eigenvalues --- 0.06283 0.06678 0.06739 0.09610 0.10116 Eigenvalues --- 0.10119 0.10973 0.11005 0.11532 0.12985 Eigenvalues --- 0.13380 0.15978 0.16000 0.22014 0.22016 Eigenvalues --- 0.22077 0.33691 0.33720 0.37203 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37568 0.42481 0.42576 0.45728 0.46445 Eigenvalues --- 0.46470 0.69238 RFO step: Lambda=-6.81388116D-03 EMin= 2.15212814D-02 Quartic linear search produced a step of 1.02913. Iteration 1 RMS(Cart)= 0.06066707 RMS(Int)= 0.00083802 Iteration 2 RMS(Cart)= 0.00110226 RMS(Int)= 0.00035790 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00035790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77382 0.06468 0.14135 -0.01458 0.12712 2.90094 R2 2.72614 0.04735 0.09293 0.00122 0.09373 2.81987 R3 2.05853 0.01875 0.03759 0.01782 0.05540 2.11394 R4 2.05853 0.01875 0.03759 0.01781 0.05540 2.11394 R5 2.77372 0.06476 0.14212 -0.01037 0.13248 2.90620 R6 2.05822 0.01705 0.03727 0.00946 0.04673 2.10495 R7 2.05822 0.01706 0.03727 0.00946 0.04673 2.10496 R8 2.77413 0.06455 0.14115 -0.01452 0.12697 2.90110 R9 2.05820 0.01705 0.03725 0.00949 0.04673 2.10493 R10 2.05820 0.01705 0.03725 0.00948 0.04673 2.10493 R11 2.72612 0.04735 0.09291 0.00122 0.09371 2.81983 R12 2.05851 0.01874 0.03757 0.01784 0.05541 2.11392 R13 2.05851 0.01874 0.03757 0.01784 0.05541 2.11392 R14 2.60066 -0.03383 -0.03681 -0.07960 -0.11715 2.48351 R15 2.07210 -0.00465 -0.00632 -0.01328 -0.01960 2.05250 R16 2.07189 -0.00460 -0.00624 -0.01314 -0.01938 2.05251 A1 2.08279 -0.00714 -0.01192 -0.03365 -0.04540 2.03739 A2 1.88213 0.00366 0.01167 0.01268 0.02451 1.90663 A3 1.88213 0.00367 0.01168 0.01274 0.02457 1.90670 A4 1.87084 0.00176 0.00005 0.01652 0.01694 1.88777 A5 1.87085 0.00177 0.00007 0.01659 0.01702 1.88787 A6 1.86471 -0.00374 -0.01264 -0.02610 -0.03901 1.82570 A7 2.07698 -0.00828 -0.01807 0.01074 -0.00621 2.07077 A8 1.87794 0.00297 0.00741 0.00230 0.00939 1.88734 A9 1.87793 0.00296 0.00740 0.00233 0.00942 1.88735 A10 1.87837 0.00309 0.00785 0.00329 0.01083 1.88919 A11 1.87837 0.00310 0.00785 0.00332 0.01086 1.88923 A12 1.86428 -0.00373 -0.01305 -0.02667 -0.03955 1.82473 A13 2.07680 -0.00825 -0.01800 0.01084 -0.00604 2.07076 A14 1.87843 0.00309 0.00785 0.00328 0.01082 1.88925 A15 1.87843 0.00308 0.00785 0.00328 0.01081 1.88924 A16 1.87795 0.00295 0.00736 0.00230 0.00935 1.88730 A17 1.87796 0.00295 0.00737 0.00228 0.00934 1.88730 A18 1.86433 -0.00373 -0.01304 -0.02669 -0.03956 1.82477 A19 2.08275 -0.00711 -0.01188 -0.03369 -0.04540 2.03735 A20 1.88211 0.00365 0.01163 0.01269 0.02448 1.90659 A21 1.88212 0.00366 0.01165 0.01276 0.02456 1.90668 A22 1.87087 0.00176 0.00006 0.01653 0.01696 1.88783 A23 1.87088 0.00176 0.00007 0.01659 0.01703 1.88790 A24 1.86473 -0.00373 -0.01262 -0.02610 -0.03900 1.82573 A25 2.12357 0.01539 0.02994 0.02285 0.05149 2.17506 A26 2.07977 -0.01086 -0.01525 -0.04913 -0.06373 2.01605 A27 2.07984 -0.00453 -0.01469 0.02628 0.01224 2.09208 A28 2.12348 0.01539 0.02994 0.02292 0.05155 2.17504 A29 2.07974 -0.01085 -0.01523 -0.04911 -0.06368 2.01606 A30 2.07996 -0.00454 -0.01471 0.02619 0.01213 2.09209 D1 0.00058 0.00001 0.00002 0.00015 0.00016 0.00074 D2 2.14061 0.00070 0.00393 0.01444 0.01844 2.15905 D3 -2.13945 -0.00069 -0.00390 -0.01421 -0.01819 -2.15763 D4 2.13825 0.00033 0.00154 0.00886 0.01024 2.14849 D5 -2.00491 0.00102 0.00545 0.02315 0.02852 -1.97639 D6 -0.00178 -0.00037 -0.00238 -0.00550 -0.00811 -0.00989 D7 -2.13711 -0.00033 -0.00153 -0.00871 -0.01009 -2.14720 D8 0.00291 0.00037 0.00238 0.00558 0.00819 0.01111 D9 2.00605 -0.00102 -0.00544 -0.02307 -0.02843 1.97761 D10 0.00024 -0.00001 -0.00002 -0.00028 -0.00030 -0.00006 D11 3.14140 0.00000 0.00000 0.00007 0.00006 3.14146 D12 -2.14299 -0.00131 -0.00726 -0.00729 -0.01452 -2.15751 D13 0.99817 -0.00130 -0.00725 -0.00694 -0.01416 0.98401 D14 2.14349 0.00130 0.00725 0.00687 0.01408 2.15757 D15 -0.99853 0.00131 0.00726 0.00722 0.01444 -0.98409 D16 -0.00098 0.00000 0.00001 -0.00008 -0.00007 -0.00106 D17 2.13876 0.00063 0.00369 0.01380 0.01756 2.15632 D18 -2.14074 -0.00063 -0.00368 -0.01392 -0.01768 -2.15843 D19 -2.14080 -0.00063 -0.00369 -0.01388 -0.01765 -2.15845 D20 -0.00105 0.00000 -0.00001 0.00000 -0.00001 -0.00107 D21 2.00263 -0.00126 -0.00738 -0.02773 -0.03526 1.96737 D22 2.13883 0.00063 0.00370 0.01380 0.01756 2.15639 D23 -2.00461 0.00126 0.00737 0.02767 0.03520 -1.96942 D24 -0.00093 0.00000 0.00001 -0.00005 -0.00005 -0.00098 D25 0.00061 0.00001 0.00001 0.00010 0.00011 0.00071 D26 2.13827 0.00033 0.00154 0.00881 0.01020 2.14847 D27 -2.13708 -0.00033 -0.00154 -0.00875 -0.01014 -2.14722 D28 -2.13938 -0.00069 -0.00391 -0.01426 -0.01825 -2.15763 D29 -0.00172 -0.00037 -0.00238 -0.00555 -0.00816 -0.00988 D30 2.00612 -0.00103 -0.00547 -0.02311 -0.02850 1.97762 D31 2.14060 0.00071 0.00394 0.01443 0.01844 2.15904 D32 -2.00493 0.00103 0.00547 0.02315 0.02854 -1.97639 D33 0.00291 0.00037 0.00238 0.00558 0.00820 0.01111 D34 0.00021 -0.00001 -0.00002 -0.00023 -0.00024 -0.00003 D35 3.14159 0.00000 -0.00001 -0.00010 -0.00011 3.14148 D36 -2.14299 -0.00131 -0.00725 -0.00723 -0.01445 -2.15744 D37 0.99839 -0.00130 -0.00724 -0.00711 -0.01432 0.98407 D38 2.14344 0.00130 0.00724 0.00692 0.01413 2.15756 D39 -0.99837 0.00130 0.00724 0.00705 0.01426 -0.98412 D40 -0.00065 0.00000 0.00001 0.00032 0.00033 -0.00031 D41 3.14138 0.00000 -0.00001 -0.00001 -0.00002 3.14135 D42 3.14116 0.00000 0.00001 0.00020 0.00021 3.14137 D43 0.00000 0.00000 -0.00001 -0.00013 -0.00015 -0.00015 Item Value Threshold Converged? Maximum Force 0.064758 0.000450 NO RMS Force 0.015719 0.000300 NO Maximum Displacement 0.200633 0.001800 NO RMS Displacement 0.060764 0.001200 NO Predicted change in Energy=-1.630790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383360 0.306009 0.000045 2 6 0 0.151321 0.269683 0.000021 3 6 0 0.920328 1.601507 0.000059 4 6 0 0.121581 2.912545 -0.001306 5 6 0 -1.365760 2.792349 -0.001638 6 6 0 -2.022903 1.654222 -0.000881 7 1 0 -1.765577 -0.261828 -0.884739 8 1 0 0.484087 -0.325136 0.881052 9 1 0 1.601018 1.611164 0.881706 10 1 0 0.421529 3.527845 0.883450 11 1 0 -1.910981 3.731724 -0.002495 12 1 0 -3.109039 1.656755 -0.000973 13 1 0 0.422116 3.526471 -0.886817 14 1 0 1.602591 1.610293 -0.880376 15 1 0 0.484077 -0.325128 -0.881022 16 1 0 -1.765601 -0.260740 0.885516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535111 0.000000 3 C 2.642970 1.537897 0.000000 4 C 3.009797 2.643030 1.535194 0.000000 5 C 2.486403 2.943703 2.577655 1.492190 0.000000 6 C 1.492212 2.577635 2.943703 2.486400 1.314218 7 H 1.118647 2.177108 3.386586 3.797165 3.204328 8 H 2.159137 1.113893 2.162963 3.375284 3.730924 9 H 3.374502 2.162998 1.113882 2.159175 3.313196 10 H 3.797138 3.386603 2.177144 1.118641 2.125733 11 H 3.466109 4.029742 3.543182 2.191429 1.086136 12 H 2.191458 3.543151 4.029746 3.466109 2.080528 13 H 3.797058 3.386220 2.177212 1.118641 2.125789 14 H 3.375234 2.162989 1.113879 2.159170 3.313691 15 H 2.159151 1.113895 2.162993 3.374586 3.730131 16 H 1.118648 2.177163 3.386179 3.797058 3.204415 6 7 8 9 10 6 C 0.000000 7 H 2.125717 0.000000 8 H 3.313708 2.860596 0.000000 9 H 3.730096 4.238206 2.235351 0.000000 10 H 3.204333 4.719274 3.853490 2.250525 0.000000 11 H 2.080515 4.092426 4.793237 4.196751 2.503411 12 H 1.086139 2.503377 4.197191 4.792269 4.092443 13 H 3.204421 4.374611 4.238406 2.861099 1.770268 14 H 3.730905 3.853494 2.845974 1.762083 2.860594 15 H 3.313220 2.250547 1.762074 2.846751 4.238239 16 H 2.125791 1.770255 2.250613 3.852033 4.374577 11 12 13 14 15 11 H 0.000000 12 H 2.396005 0.000000 13 H 2.503496 4.092629 0.000000 14 H 4.197181 4.793221 2.250623 0.000000 15 H 4.792302 4.196765 3.852102 2.235381 0.000000 16 H 4.092612 2.503494 4.719136 4.238380 2.861093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504860 0.101078 -0.000109 2 6 0 0.769270 -1.246316 0.000316 3 6 0 -0.768627 -1.246716 -0.000306 4 6 0 -1.504937 0.100380 0.000099 5 6 0 -0.657439 1.328540 0.000133 6 6 0 0.656779 1.328863 -0.000126 7 1 0 2.187384 0.148763 0.884910 8 1 0 1.118476 -1.832279 -0.880287 9 1 0 -1.116874 -1.831903 -0.881790 10 1 0 -2.187451 0.147673 -0.884940 11 1 0 -1.198554 2.270286 0.000309 12 1 0 1.197451 2.270867 -0.000304 13 1 0 -2.187227 0.147372 0.885327 14 1 0 -1.117576 -1.832811 0.880293 15 1 0 1.117804 -1.831377 0.881787 16 1 0 2.187126 0.148434 -0.885346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5882353 4.4958435 2.4067748 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4417070807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_PRODUCToptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000005 -0.000210 Ang= -0.02 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) = 0.370596613800E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0002 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 -0.003794848 -0.004981392 0.000006953 2 6 0.001336123 -0.002380593 -0.000005512 3 6 0.002703539 0.000074914 0.000008323 4 6 0.002449511 0.005734330 -0.000008736 5 6 0.014074135 0.020673405 -0.000008088 6 6 -0.010860542 -0.022533876 0.000011935 7 1 0.001833625 0.001797326 0.002171279 8 1 -0.000790123 0.001926471 -0.001473644 9 1 -0.002064861 -0.000280597 -0.001471657 10 1 -0.000639960 -0.002486599 -0.002171195 11 1 0.001186136 0.005040717 -0.000001291 12 1 -0.003768409 -0.003547722 -0.000000799 13 1 -0.000644657 -0.002490952 0.002174347 14 1 -0.002063296 -0.000280348 0.001470075 15 1 -0.000793431 0.001931721 0.001471637 16 1 0.001837059 0.001803194 -0.002173626 ------------------------------------------------------------------- Cartesian Forces: Max 0.022533876 RMS 0.005532138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029984731 RMS 0.003528838 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= -2.21D-02 DEPred=-1.63D-02 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 8.4853D-01 1.1305D+00 Trust test= 1.35D+00 RLast= 3.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.03819 0.03935 0.04571 0.04962 0.06032 Eigenvalues --- 0.06218 0.06619 0.06743 0.09574 0.10149 Eigenvalues --- 0.10150 0.10712 0.10737 0.11333 0.12821 Eigenvalues --- 0.13350 0.15514 0.16000 0.21607 0.21969 Eigenvalues --- 0.21995 0.33716 0.33801 0.37221 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37497 0.42692 0.43906 0.46397 0.46454 Eigenvalues --- 0.50197 0.52319 RFO step: Lambda=-1.93830952D-03 EMin= 2.15224168D-02 Quartic linear search produced a step of -0.09833. Iteration 1 RMS(Cart)= 0.01358089 RMS(Int)= 0.00008752 Iteration 2 RMS(Cart)= 0.00009580 RMS(Int)= 0.00001827 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90094 -0.00027 -0.01250 0.01341 0.00090 2.90184 R2 2.81987 -0.00026 -0.00922 0.01116 0.00196 2.82183 R3 2.11394 -0.00326 -0.00545 -0.00187 -0.00731 2.10662 R4 2.11394 -0.00326 -0.00545 -0.00188 -0.00733 2.10661 R5 2.90620 0.00002 -0.01303 0.01364 0.00059 2.90679 R6 2.10495 -0.00243 -0.00460 -0.00072 -0.00532 2.09963 R7 2.10496 -0.00243 -0.00460 -0.00073 -0.00532 2.09963 R8 2.90110 -0.00032 -0.01248 0.01331 0.00081 2.90191 R9 2.10493 -0.00243 -0.00460 -0.00072 -0.00532 2.09962 R10 2.10493 -0.00243 -0.00459 -0.00072 -0.00531 2.09961 R11 2.81983 -0.00025 -0.00921 0.01118 0.00198 2.82181 R12 2.11392 -0.00326 -0.00545 -0.00187 -0.00732 2.10661 R13 2.11392 -0.00326 -0.00545 -0.00188 -0.00733 2.10660 R14 2.48351 0.02998 0.01152 0.04757 0.05912 2.54264 R15 2.05250 0.00376 0.00193 0.00802 0.00995 2.06245 R16 2.05251 0.00376 0.00191 0.00803 0.00993 2.06244 A1 2.03739 -0.00043 0.00446 -0.00634 -0.00190 2.03549 A2 1.90663 -0.00038 -0.00241 -0.00153 -0.00395 1.90268 A3 1.90670 -0.00038 -0.00242 -0.00153 -0.00396 1.90275 A4 1.88777 0.00044 -0.00167 0.00402 0.00231 1.89009 A5 1.88787 0.00044 -0.00167 0.00400 0.00229 1.89016 A6 1.82570 0.00042 0.00384 0.00238 0.00622 1.83192 A7 2.07077 0.00328 0.00061 0.00648 0.00706 2.07783 A8 1.88734 -0.00092 -0.00092 -0.00083 -0.00173 1.88561 A9 1.88735 -0.00092 -0.00093 -0.00083 -0.00173 1.88562 A10 1.88919 -0.00126 -0.00106 -0.00365 -0.00471 1.88449 A11 1.88923 -0.00126 -0.00107 -0.00364 -0.00470 1.88453 A12 1.82473 0.00086 0.00389 0.00210 0.00597 1.83069 A13 2.07076 0.00328 0.00059 0.00650 0.00706 2.07782 A14 1.88925 -0.00126 -0.00106 -0.00365 -0.00470 1.88455 A15 1.88924 -0.00126 -0.00106 -0.00368 -0.00472 1.88452 A16 1.88730 -0.00092 -0.00092 -0.00082 -0.00172 1.88559 A17 1.88730 -0.00092 -0.00092 -0.00083 -0.00172 1.88557 A18 1.82477 0.00086 0.00389 0.00209 0.00596 1.83074 A19 2.03735 -0.00042 0.00446 -0.00631 -0.00188 2.03548 A20 1.90659 -0.00038 -0.00241 -0.00152 -0.00394 1.90265 A21 1.90668 -0.00039 -0.00242 -0.00153 -0.00396 1.90272 A22 1.88783 0.00044 -0.00167 0.00400 0.00229 1.89012 A23 1.88790 0.00044 -0.00167 0.00400 0.00229 1.89019 A24 1.82573 0.00042 0.00384 0.00237 0.00622 1.83195 A25 2.17506 -0.00286 -0.00506 -0.00017 -0.00518 2.16988 A26 2.01605 -0.00222 0.00627 -0.02357 -0.01733 1.99872 A27 2.09208 0.00508 -0.00120 0.02374 0.02251 2.11458 A28 2.17504 -0.00286 -0.00507 -0.00016 -0.00517 2.16987 A29 2.01606 -0.00222 0.00626 -0.02357 -0.01734 1.99872 A30 2.09209 0.00508 -0.00119 0.02373 0.02251 2.11460 D1 0.00074 0.00000 -0.00002 0.00005 0.00003 0.00077 D2 2.15905 -0.00004 -0.00181 -0.00077 -0.00259 2.15646 D3 -2.15763 0.00004 0.00179 0.00085 0.00264 -2.15499 D4 2.14849 -0.00004 -0.00101 -0.00053 -0.00153 2.14696 D5 -1.97639 -0.00009 -0.00280 -0.00135 -0.00415 -1.98054 D6 -0.00989 0.00000 0.00080 0.00027 0.00108 -0.00881 D7 -2.14720 0.00004 0.00099 0.00065 0.00163 -2.14557 D8 0.01111 0.00000 -0.00081 -0.00017 -0.00099 0.01012 D9 1.97761 0.00009 0.00280 0.00145 0.00424 1.98185 D10 -0.00006 0.00000 0.00003 -0.00005 -0.00002 -0.00007 D11 3.14146 0.00000 -0.00001 -0.00004 -0.00005 3.14142 D12 -2.15751 0.00046 0.00143 0.00331 0.00474 -2.15277 D13 0.98401 0.00046 0.00139 0.00331 0.00471 0.98872 D14 2.15757 -0.00046 -0.00138 -0.00341 -0.00480 2.15277 D15 -0.98409 -0.00046 -0.00142 -0.00341 -0.00483 -0.98892 D16 -0.00106 0.00000 0.00001 -0.00006 -0.00006 -0.00111 D17 2.15632 0.00012 -0.00173 0.00055 -0.00118 2.15514 D18 -2.15843 -0.00013 0.00174 -0.00064 0.00110 -2.15732 D19 -2.15845 -0.00013 0.00174 -0.00065 0.00110 -2.15735 D20 -0.00107 0.00000 0.00000 -0.00003 -0.00003 -0.00109 D21 1.96737 -0.00025 0.00347 -0.00123 0.00226 1.96963 D22 2.15639 0.00012 -0.00173 0.00053 -0.00120 2.15518 D23 -1.96942 0.00025 -0.00346 0.00115 -0.00233 -1.97174 D24 -0.00098 0.00000 0.00000 -0.00005 -0.00004 -0.00102 D25 0.00071 0.00000 -0.00001 0.00006 0.00005 0.00076 D26 2.14847 -0.00004 -0.00100 -0.00053 -0.00151 2.14695 D27 -2.14722 0.00004 0.00100 0.00065 0.00164 -2.14558 D28 -2.15763 0.00004 0.00179 0.00084 0.00264 -2.15499 D29 -0.00988 0.00000 0.00080 0.00026 0.00108 -0.00880 D30 1.97762 0.00009 0.00280 0.00144 0.00423 1.98186 D31 2.15904 -0.00004 -0.00181 -0.00077 -0.00259 2.15645 D32 -1.97639 -0.00009 -0.00281 -0.00136 -0.00415 -1.98054 D33 0.01111 0.00000 -0.00081 -0.00018 -0.00100 0.01011 D34 -0.00003 0.00000 0.00002 -0.00006 -0.00003 -0.00006 D35 3.14148 0.00000 0.00001 -0.00003 -0.00002 3.14146 D36 -2.15744 0.00046 0.00142 0.00329 0.00471 -2.15273 D37 0.98407 0.00046 0.00141 0.00331 0.00473 0.98879 D38 2.15756 -0.00046 -0.00139 -0.00342 -0.00481 2.15275 D39 -0.98412 -0.00046 -0.00140 -0.00339 -0.00480 -0.98891 D40 -0.00031 0.00000 -0.00003 0.00005 0.00002 -0.00029 D41 3.14135 0.00000 0.00000 0.00005 0.00005 3.14140 D42 3.14137 0.00000 -0.00002 0.00003 0.00001 3.14138 D43 -0.00015 0.00000 0.00001 0.00002 0.00004 -0.00011 Item Value Threshold Converged? Maximum Force 0.029985 0.000450 NO RMS Force 0.003529 0.000300 NO Maximum Displacement 0.067479 0.001800 NO RMS Displacement 0.013573 0.001200 NO Predicted change in Energy=-1.215762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387918 0.297237 0.000052 2 6 0 0.147457 0.271745 0.000007 3 6 0 0.916611 1.603843 0.000075 4 6 0 0.126911 2.920852 -0.001311 5 6 0 -1.362077 2.808282 -0.001636 6 6 0 -2.034866 1.643062 -0.000870 7 1 0 -1.760649 -0.270793 -0.883768 8 1 0 0.481782 -0.317233 0.880818 9 1 0 1.592987 1.609229 0.881529 10 1 0 0.431765 3.528048 0.882480 11 1 0 -1.888555 3.764303 -0.002494 12 1 0 -3.126040 1.621047 -0.000982 13 1 0 0.432331 3.526612 -0.885884 14 1 0 1.594588 1.608350 -0.880151 15 1 0 0.481748 -0.317180 -0.880851 16 1 0 -1.760647 -0.269668 0.884588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535587 0.000000 3 C 2.649164 1.538207 0.000000 4 C 3.029532 2.649186 1.535624 0.000000 5 C 2.511179 2.951731 2.577420 1.493237 0.000000 6 C 1.493247 2.577410 2.951737 2.511180 1.345505 7 H 1.114776 2.171700 3.385729 3.811589 3.227650 8 H 2.156177 1.111079 2.157619 3.374801 3.734620 9 H 3.374036 2.157660 1.111069 2.156187 3.309095 10 H 3.811570 3.385719 2.171700 1.114769 2.125463 11 H 3.503026 4.042686 3.540699 2.184837 1.091401 12 H 2.184844 3.540678 4.042687 3.503025 2.126287 13 H 3.811437 3.385278 2.171748 1.114763 2.125510 14 H 3.374777 2.157632 1.111068 2.156177 3.309606 15 H 2.156189 1.111078 2.157653 3.374071 3.733795 16 H 1.114770 2.171744 3.385279 3.811444 3.227697 6 7 8 9 10 6 C 0.000000 7 H 2.125452 0.000000 8 H 3.309629 2.853843 0.000000 9 H 3.733777 4.230560 2.223968 0.000000 10 H 3.227654 4.728373 3.845607 2.242835 0.000000 11 H 2.126282 4.132192 4.801841 4.188911 2.494570 12 H 1.091396 2.494527 4.189377 4.800853 4.132207 13 H 3.227704 4.385140 4.230700 2.854335 1.768365 14 H 3.734605 3.845622 2.836763 1.761681 2.853817 15 H 3.309118 2.242879 1.761669 2.837584 4.230558 16 H 2.125504 1.768357 2.242936 3.844103 4.385125 11 12 13 14 15 11 H 0.000000 12 H 2.474858 0.000000 13 H 2.494671 4.132340 0.000000 14 H 4.189355 4.801815 2.242900 0.000000 15 H 4.800870 4.188918 3.844113 2.223978 0.000000 16 H 4.132336 2.494662 4.728157 4.230704 2.854359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514756 0.098440 -0.000112 2 6 0 0.769161 -1.243989 0.000327 3 6 0 -0.769046 -1.244066 -0.000322 4 6 0 -1.514776 0.098330 0.000106 5 6 0 -0.672809 1.331557 0.000128 6 6 0 0.672696 1.331616 -0.000130 7 1 0 2.192716 0.137674 0.883945 8 1 0 1.112410 -1.828451 -0.880059 9 1 0 -1.111558 -1.827580 -0.881611 10 1 0 -2.192717 0.137463 -0.883961 11 1 0 -1.237520 2.265504 0.000302 12 1 0 1.237337 2.265600 -0.000275 13 1 0 -2.192424 0.137146 0.884404 14 1 0 -1.112263 -1.828518 0.880070 15 1 0 1.111715 -1.827508 0.881609 16 1 0 2.192408 0.137343 -0.884412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925842 4.4386950 2.3912937 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2148671765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_PRODUCToptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000102 Ang= -0.01 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) = 0.301767088018E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0001 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 -0.001490916 0.000050372 0.000003638 2 6 0.000780051 -0.001110065 -0.000005025 3 6 0.001335453 -0.000101768 0.000007015 4 6 -0.000774897 0.001245126 -0.000004556 5 6 -0.007347579 -0.013252181 0.000013988 6 6 0.007811048 0.012984789 -0.000015217 7 1 0.000726233 0.000950723 0.000877331 8 1 -0.000352707 0.000786858 -0.000510705 9 1 -0.000860063 -0.000090363 -0.000507211 10 1 -0.000461159 -0.001101668 -0.000876328 11 1 0.000354827 -0.001213774 0.000003258 12 1 0.001227527 0.000299870 -0.000001320 13 1 -0.000464835 -0.001104613 0.000875155 14 1 -0.000855224 -0.000090187 0.000508216 15 1 -0.000355671 0.000792002 0.000507625 16 1 0.000727912 0.000954882 -0.000875864 ------------------------------------------------------------------- Cartesian Forces: Max 0.013252181 RMS 0.003172987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016285119 RMS 0.001844267 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 2 3 4 DE= -6.88D-04 DEPred=-1.22D-03 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 1.4270D+00 2.4088D-01 Trust test= 5.66D-01 RLast= 8.03D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.03834 0.03923 0.04563 0.04985 0.06033 Eigenvalues --- 0.06198 0.06581 0.06760 0.09588 0.10181 Eigenvalues --- 0.10196 0.10644 0.10676 0.11317 0.12821 Eigenvalues --- 0.13367 0.15218 0.16000 0.21723 0.21988 Eigenvalues --- 0.21998 0.33716 0.33764 0.36260 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37267 0.42751 0.44374 0.46417 0.46454 Eigenvalues --- 0.52397 0.78112 RFO step: Lambda=-1.03301929D-04 EMin= 2.15222824D-02 Quartic linear search produced a step of -0.30310. Iteration 1 RMS(Cart)= 0.00399087 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90184 -0.00084 -0.00027 -0.00025 -0.00053 2.90131 R2 2.82183 -0.00112 -0.00059 -0.00131 -0.00190 2.81993 R3 2.10662 -0.00142 0.00222 -0.00518 -0.00296 2.10366 R4 2.10661 -0.00142 0.00222 -0.00518 -0.00296 2.10365 R5 2.90679 -0.00186 -0.00018 -0.00149 -0.00166 2.90513 R6 2.09963 -0.00093 0.00161 -0.00351 -0.00190 2.09773 R7 2.09963 -0.00093 0.00161 -0.00352 -0.00190 2.09773 R8 2.90191 -0.00085 -0.00025 -0.00031 -0.00055 2.90136 R9 2.09962 -0.00093 0.00161 -0.00351 -0.00190 2.09772 R10 2.09961 -0.00092 0.00161 -0.00351 -0.00190 2.09772 R11 2.82181 -0.00112 -0.00060 -0.00129 -0.00189 2.81992 R12 2.10661 -0.00142 0.00222 -0.00517 -0.00296 2.10365 R13 2.10660 -0.00142 0.00222 -0.00518 -0.00296 2.10364 R14 2.54264 -0.01629 -0.01792 -0.00319 -0.02111 2.52153 R15 2.06245 -0.00123 -0.00302 0.00103 -0.00199 2.06046 R16 2.06244 -0.00123 -0.00301 0.00102 -0.00199 2.06045 A1 2.03549 0.00042 0.00058 0.00072 0.00130 2.03679 A2 1.90268 -0.00026 0.00120 -0.00226 -0.00106 1.90162 A3 1.90275 -0.00026 0.00120 -0.00226 -0.00106 1.90169 A4 1.89009 -0.00011 -0.00070 0.00028 -0.00041 1.88967 A5 1.89016 -0.00011 -0.00069 0.00028 -0.00041 1.88975 A6 1.83192 0.00032 -0.00189 0.00362 0.00174 1.83366 A7 2.07783 -0.00173 -0.00214 -0.00065 -0.00279 2.07504 A8 1.88561 0.00054 0.00052 0.00023 0.00075 1.88636 A9 1.88562 0.00054 0.00052 0.00024 0.00076 1.88638 A10 1.88449 0.00043 0.00143 -0.00135 0.00007 1.88456 A11 1.88453 0.00043 0.00142 -0.00135 0.00008 1.88461 A12 1.83069 -0.00004 -0.00181 0.00348 0.00167 1.83237 A13 2.07782 -0.00173 -0.00214 -0.00064 -0.00279 2.07503 A14 1.88455 0.00043 0.00142 -0.00136 0.00007 1.88462 A15 1.88452 0.00043 0.00143 -0.00137 0.00006 1.88458 A16 1.88559 0.00054 0.00052 0.00025 0.00077 1.88635 A17 1.88557 0.00054 0.00052 0.00025 0.00077 1.88634 A18 1.83074 -0.00004 -0.00181 0.00347 0.00167 1.83240 A19 2.03548 0.00043 0.00057 0.00073 0.00131 2.03678 A20 1.90265 -0.00026 0.00119 -0.00224 -0.00105 1.90160 A21 1.90272 -0.00026 0.00120 -0.00225 -0.00105 1.90167 A22 1.89012 -0.00011 -0.00069 0.00027 -0.00043 1.88970 A23 1.89019 -0.00011 -0.00069 0.00026 -0.00043 1.88976 A24 1.83195 0.00032 -0.00188 0.00361 0.00173 1.83368 A25 2.16988 0.00131 0.00157 -0.00009 0.00148 2.17137 A26 1.99872 -0.00037 0.00525 -0.00492 0.00033 1.99905 A27 2.11458 -0.00094 -0.00682 0.00501 -0.00182 2.11277 A28 2.16987 0.00131 0.00157 -0.00008 0.00149 2.17136 A29 1.99872 -0.00037 0.00526 -0.00492 0.00033 1.99905 A30 2.11460 -0.00094 -0.00682 0.00500 -0.00182 2.11278 D1 0.00077 0.00000 -0.00001 0.00005 0.00004 0.00081 D2 2.15646 -0.00024 0.00078 -0.00209 -0.00131 2.15515 D3 -2.15499 0.00024 -0.00080 0.00218 0.00138 -2.15361 D4 2.14696 -0.00005 0.00046 -0.00089 -0.00043 2.14653 D5 -1.98054 -0.00029 0.00126 -0.00303 -0.00178 -1.98232 D6 -0.00881 0.00019 -0.00033 0.00124 0.00091 -0.00789 D7 -2.14557 0.00005 -0.00049 0.00100 0.00051 -2.14506 D8 0.01012 -0.00019 0.00030 -0.00114 -0.00084 0.00927 D9 1.98185 0.00029 -0.00128 0.00313 0.00185 1.98370 D10 -0.00007 0.00000 0.00001 -0.00005 -0.00005 -0.00012 D11 3.14142 0.00000 0.00001 -0.00001 0.00000 3.14142 D12 -2.15277 0.00013 -0.00144 0.00220 0.00076 -2.15201 D13 0.98872 0.00013 -0.00143 0.00224 0.00081 0.98953 D14 2.15277 -0.00013 0.00145 -0.00231 -0.00085 2.15192 D15 -0.98892 -0.00013 0.00146 -0.00227 -0.00081 -0.98972 D16 -0.00111 0.00000 0.00002 -0.00005 -0.00003 -0.00115 D17 2.15514 -0.00019 0.00036 -0.00139 -0.00103 2.15411 D18 -2.15732 0.00019 -0.00033 0.00130 0.00097 -2.15635 D19 -2.15735 0.00019 -0.00033 0.00131 0.00098 -2.15637 D20 -0.00109 0.00000 0.00001 -0.00003 -0.00002 -0.00111 D21 1.96963 0.00037 -0.00068 0.00267 0.00198 1.97161 D22 2.15518 -0.00019 0.00036 -0.00140 -0.00104 2.15415 D23 -1.97174 -0.00038 0.00071 -0.00274 -0.00203 -1.97378 D24 -0.00102 0.00000 0.00001 -0.00005 -0.00004 -0.00106 D25 0.00076 0.00000 -0.00001 0.00005 0.00003 0.00079 D26 2.14695 -0.00005 0.00046 -0.00090 -0.00044 2.14651 D27 -2.14558 0.00005 -0.00050 0.00100 0.00050 -2.14508 D28 -2.15499 0.00024 -0.00080 0.00217 0.00137 -2.15361 D29 -0.00880 0.00019 -0.00033 0.00123 0.00090 -0.00789 D30 1.98186 0.00030 -0.00128 0.00312 0.00184 1.98370 D31 2.15645 -0.00024 0.00079 -0.00210 -0.00132 2.15513 D32 -1.98054 -0.00029 0.00126 -0.00304 -0.00179 -1.98233 D33 0.01011 -0.00019 0.00030 -0.00115 -0.00085 0.00926 D34 -0.00006 0.00000 0.00001 -0.00005 -0.00004 -0.00010 D35 3.14146 0.00000 0.00001 -0.00003 -0.00003 3.14143 D36 -2.15273 0.00013 -0.00143 0.00219 0.00076 -2.15197 D37 0.98879 0.00013 -0.00143 0.00221 0.00077 0.98956 D38 2.15275 -0.00013 0.00146 -0.00230 -0.00084 2.15192 D39 -0.98891 -0.00013 0.00145 -0.00228 -0.00082 -0.98974 D40 -0.00029 0.00000 -0.00001 0.00005 0.00005 -0.00025 D41 3.14140 0.00000 -0.00002 0.00001 0.00000 3.14140 D42 3.14138 0.00000 0.00000 0.00004 0.00003 3.14141 D43 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00012 Item Value Threshold Converged? Maximum Force 0.016285 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.014099 0.001800 NO RMS Displacement 0.003991 0.001200 NO Predicted change in Energy=-2.002318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386273 0.301275 0.000052 2 6 0 0.148746 0.271512 -0.000003 3 6 0 0.917456 1.602849 0.000086 4 6 0 0.124239 2.917401 -0.001314 5 6 0 -1.363581 2.802701 -0.001627 6 6 0 -2.030785 1.647155 -0.000889 7 1 0 -1.758947 -0.264752 -0.883104 8 1 0 0.481955 -0.316563 0.880565 9 1 0 1.592468 1.608735 0.881317 10 1 0 0.427372 3.523553 0.881815 11 1 0 -1.891286 3.756842 -0.002469 12 1 0 -3.120945 1.627146 -0.000993 13 1 0 0.427928 3.522093 -0.885243 14 1 0 1.594101 1.607861 -0.879897 15 1 0 0.481912 -0.316482 -0.880640 16 1 0 -1.758931 -0.263593 0.883947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535308 0.000000 3 C 2.645990 1.537326 0.000000 4 C 3.020888 2.646003 1.535331 0.000000 5 C 2.501529 2.948568 2.577359 1.492235 0.000000 6 C 1.492243 2.577353 2.948574 2.501530 1.334334 7 H 1.113210 2.169503 3.380990 3.801321 3.215989 8 H 2.155760 1.110073 2.156165 3.371083 3.730158 9 H 3.370308 2.156205 1.110065 2.155769 3.308077 10 H 3.801301 3.380977 2.169500 1.113205 2.123114 11 H 3.492276 4.038473 3.539594 2.183347 1.090348 12 H 2.183351 3.539580 4.038475 3.492274 2.114299 13 H 3.801150 3.380512 2.169549 1.113198 2.123159 14 H 3.371069 2.156175 1.110065 2.155759 3.308608 15 H 2.155773 1.110071 2.156202 3.370333 3.729318 16 H 1.113203 2.169548 3.380513 3.801150 3.216007 6 7 8 9 10 6 C 0.000000 7 H 2.123107 0.000000 8 H 3.308626 2.852166 0.000000 9 H 3.729306 4.225532 2.222614 0.000000 10 H 3.215987 4.716586 3.840505 2.241423 0.000000 11 H 2.114295 4.119011 4.796317 4.187121 2.492500 12 H 1.090344 2.492476 4.187605 4.795318 4.119013 13 H 3.216013 4.372942 4.225669 2.852688 1.767058 14 H 3.730146 3.840524 2.835402 1.761216 2.852151 15 H 3.308092 2.241458 1.761205 2.836245 4.225528 16 H 2.123157 1.767051 2.241514 3.838944 4.372917 11 12 13 14 15 11 H 0.000000 12 H 2.459201 0.000000 13 H 2.492619 4.119129 0.000000 14 H 4.187592 4.796301 2.241489 0.000000 15 H 4.795333 4.187129 3.838957 2.222624 0.000000 16 H 4.119120 2.492608 4.716333 4.225673 2.852708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510438 0.099471 -0.000120 2 6 0 0.768697 -1.244773 0.000336 3 6 0 -0.768629 -1.244819 -0.000330 4 6 0 -1.510450 0.099407 0.000113 5 6 0 -0.667200 1.330543 0.000121 6 6 0 0.667134 1.330578 -0.000116 7 1 0 2.186638 0.139645 0.883269 8 1 0 1.111709 -1.827823 -0.879810 9 1 0 -1.110905 -1.826896 -0.881396 10 1 0 -2.186628 0.139520 -0.883289 11 1 0 -1.229654 2.264623 0.000281 12 1 0 1.229547 2.264678 -0.000274 13 1 0 -2.186304 0.139201 0.883769 14 1 0 -1.111625 -1.827859 0.879819 15 1 0 1.110999 -1.826856 0.881395 16 1 0 2.186289 0.139318 -0.883782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940902 4.4649170 2.3991509 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3647020138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_PRODUCToptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000009 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) = 0.279201246789E-02 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0001 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 -0.001065550 -0.001029123 0.000002499 2 6 0.000590163 -0.000889077 -0.000004375 3 6 0.001053976 -0.000055054 0.000006079 4 6 0.000367384 0.001423913 -0.000003546 5 6 -0.001019130 -0.001557015 0.000004853 6 6 0.000844019 0.001658087 -0.000004237 7 1 0.000382947 0.000412939 0.000265782 8 1 -0.000226599 0.000405352 -0.000167678 9 1 -0.000467661 -0.000008122 -0.000163815 10 1 -0.000166995 -0.000535849 -0.000264915 11 1 0.000259219 0.000234229 0.000001858 12 1 -0.000074155 -0.000341304 -0.000002021 13 1 -0.000170319 -0.000539507 0.000262450 14 1 -0.000462260 -0.000008051 0.000166072 15 1 -0.000229486 0.000410729 0.000164051 16 1 0.000384449 0.000417854 -0.000263055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658087 RMS 0.000582933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197331 RMS 0.000223758 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 2 3 4 5 DE= -2.26D-04 DEPred=-2.00D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.4270D+00 7.3754D-02 Trust test= 1.13D+00 RLast= 2.46D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.03834 0.03933 0.04573 0.04983 0.06037 Eigenvalues --- 0.06100 0.06490 0.06762 0.09572 0.10152 Eigenvalues --- 0.10169 0.10561 0.10682 0.11317 0.12818 Eigenvalues --- 0.13355 0.14713 0.16000 0.21784 0.21990 Eigenvalues --- 0.21998 0.33342 0.33717 0.34407 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.42732 0.44450 0.46442 0.46462 Eigenvalues --- 0.52708 0.72595 RFO step: Lambda=-1.77132949D-05 EMin= 2.15222896D-02 Quartic linear search produced a step of 0.09931. Iteration 1 RMS(Cart)= 0.00114439 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90131 0.00013 -0.00005 0.00097 0.00092 2.90223 R2 2.81993 0.00018 -0.00019 0.00089 0.00070 2.82063 R3 2.10366 -0.00055 -0.00029 -0.00158 -0.00188 2.10178 R4 2.10365 -0.00055 -0.00029 -0.00159 -0.00188 2.10177 R5 2.90513 -0.00001 -0.00017 0.00076 0.00059 2.90572 R6 2.09773 -0.00042 -0.00019 -0.00118 -0.00137 2.09636 R7 2.09773 -0.00042 -0.00019 -0.00119 -0.00137 2.09636 R8 2.90136 0.00012 -0.00005 0.00095 0.00089 2.90225 R9 2.09772 -0.00041 -0.00019 -0.00118 -0.00137 2.09635 R10 2.09772 -0.00041 -0.00019 -0.00118 -0.00136 2.09635 R11 2.81992 0.00018 -0.00019 0.00089 0.00071 2.82062 R12 2.10365 -0.00055 -0.00029 -0.00158 -0.00187 2.10178 R13 2.10364 -0.00055 -0.00029 -0.00158 -0.00188 2.10176 R14 2.52153 -0.00120 -0.00210 -0.00032 -0.00241 2.51911 R15 2.06046 0.00008 -0.00020 0.00065 0.00045 2.06091 R16 2.06045 0.00008 -0.00020 0.00065 0.00045 2.06090 A1 2.03679 -0.00003 0.00013 -0.00056 -0.00043 2.03636 A2 1.90162 -0.00011 -0.00011 -0.00124 -0.00135 1.90027 A3 1.90169 -0.00011 -0.00010 -0.00125 -0.00135 1.90034 A4 1.88967 0.00005 -0.00004 0.00033 0.00029 1.88997 A5 1.88975 0.00005 -0.00004 0.00032 0.00028 1.89003 A6 1.83366 0.00018 0.00017 0.00280 0.00297 1.83662 A7 2.07504 -0.00010 -0.00028 0.00016 -0.00012 2.07493 A8 1.88636 0.00000 0.00007 -0.00056 -0.00048 1.88588 A9 1.88638 0.00000 0.00008 -0.00055 -0.00047 1.88590 A10 1.88456 0.00000 0.00001 -0.00060 -0.00059 1.88396 A11 1.88461 0.00000 0.00001 -0.00060 -0.00059 1.88402 A12 1.83237 0.00013 0.00017 0.00251 0.00267 1.83504 A13 2.07503 -0.00010 -0.00028 0.00017 -0.00011 2.07492 A14 1.88462 0.00000 0.00001 -0.00060 -0.00060 1.88402 A15 1.88458 0.00000 0.00001 -0.00062 -0.00061 1.88397 A16 1.88635 0.00000 0.00008 -0.00053 -0.00046 1.88589 A17 1.88634 0.00000 0.00008 -0.00054 -0.00047 1.88587 A18 1.83240 0.00013 0.00017 0.00249 0.00266 1.83506 A19 2.03678 -0.00003 0.00013 -0.00055 -0.00042 2.03636 A20 1.90160 -0.00011 -0.00010 -0.00123 -0.00133 1.90027 A21 1.90167 -0.00011 -0.00010 -0.00123 -0.00134 1.90033 A22 1.88970 0.00005 -0.00004 0.00032 0.00028 1.88997 A23 1.88976 0.00005 -0.00004 0.00031 0.00027 1.89003 A24 1.83368 0.00018 0.00017 0.00279 0.00296 1.83664 A25 2.17137 0.00013 0.00015 0.00039 0.00054 2.17190 A26 1.99905 -0.00042 0.00003 -0.00334 -0.00330 1.99575 A27 2.11277 0.00029 -0.00018 0.00295 0.00277 2.11553 A28 2.17136 0.00013 0.00015 0.00040 0.00054 2.17190 A29 1.99905 -0.00042 0.00003 -0.00334 -0.00330 1.99575 A30 2.11278 0.00029 -0.00018 0.00294 0.00276 2.11554 D1 0.00081 0.00000 0.00000 0.00007 0.00007 0.00088 D2 2.15515 -0.00008 -0.00013 -0.00112 -0.00125 2.15390 D3 -2.15361 0.00008 0.00014 0.00124 0.00138 -2.15223 D4 2.14653 -0.00005 -0.00004 -0.00092 -0.00096 2.14557 D5 -1.98232 -0.00012 -0.00018 -0.00211 -0.00228 -1.98460 D6 -0.00789 0.00003 0.00009 0.00026 0.00035 -0.00754 D7 -2.14506 0.00005 0.00005 0.00107 0.00112 -2.14395 D8 0.00927 -0.00003 -0.00008 -0.00012 -0.00020 0.00907 D9 1.98370 0.00013 0.00018 0.00225 0.00243 1.98613 D10 -0.00012 0.00000 0.00000 -0.00004 -0.00005 -0.00017 D11 3.14142 0.00000 0.00000 -0.00005 -0.00005 3.14137 D12 -2.15201 0.00013 0.00008 0.00175 0.00182 -2.15019 D13 0.98953 0.00013 0.00008 0.00174 0.00182 0.99135 D14 2.15192 -0.00013 -0.00008 -0.00185 -0.00193 2.14999 D15 -0.98972 -0.00013 -0.00008 -0.00185 -0.00193 -0.99165 D16 -0.00115 0.00000 0.00000 -0.00008 -0.00009 -0.00123 D17 2.15411 -0.00008 -0.00010 -0.00122 -0.00132 2.15279 D18 -2.15635 0.00007 0.00010 0.00108 0.00117 -2.15518 D19 -2.15637 0.00007 0.00010 0.00108 0.00118 -2.15519 D20 -0.00111 0.00000 0.00000 -0.00005 -0.00005 -0.00116 D21 1.97161 0.00015 0.00020 0.00224 0.00244 1.97404 D22 2.15415 -0.00008 -0.00010 -0.00124 -0.00134 2.15281 D23 -1.97378 -0.00015 -0.00020 -0.00237 -0.00257 -1.97635 D24 -0.00106 0.00000 0.00000 -0.00008 -0.00008 -0.00114 D25 0.00079 0.00000 0.00000 0.00007 0.00008 0.00087 D26 2.14651 -0.00005 -0.00004 -0.00092 -0.00096 2.14555 D27 -2.14508 0.00005 0.00005 0.00107 0.00112 -2.14396 D28 -2.15361 0.00008 0.00014 0.00124 0.00138 -2.15224 D29 -0.00789 0.00003 0.00009 0.00025 0.00034 -0.00755 D30 1.98370 0.00013 0.00018 0.00224 0.00243 1.98612 D31 2.15513 -0.00008 -0.00013 -0.00112 -0.00125 2.15388 D32 -1.98233 -0.00012 -0.00018 -0.00211 -0.00229 -1.98462 D33 0.00926 -0.00003 -0.00008 -0.00012 -0.00021 0.00905 D34 -0.00010 0.00000 0.00000 -0.00005 -0.00006 -0.00016 D35 3.14143 0.00000 0.00000 -0.00004 -0.00004 3.14139 D36 -2.15197 0.00013 0.00008 0.00173 0.00180 -2.15016 D37 0.98956 0.00013 0.00008 0.00174 0.00182 0.99138 D38 2.15192 -0.00013 -0.00008 -0.00184 -0.00193 2.14999 D39 -0.98974 -0.00013 -0.00008 -0.00183 -0.00191 -0.99165 D40 -0.00025 0.00000 0.00000 0.00004 0.00004 -0.00020 D41 3.14140 0.00000 0.00000 0.00004 0.00004 3.14144 D42 3.14141 0.00000 0.00000 0.00002 0.00003 3.14144 D43 -0.00012 0.00000 0.00000 0.00003 0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.004535 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-1.095082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386631 0.301207 0.000061 2 6 0 0.148871 0.271261 -0.000027 3 6 0 0.917734 1.602873 0.000113 4 6 0 0.124123 2.917739 -0.001322 5 6 0 -1.364008 2.802210 -0.001617 6 6 0 -2.030572 1.647769 -0.000896 7 1 0 -1.757623 -0.263673 -0.883285 8 1 0 0.481326 -0.315428 0.880836 9 1 0 1.591099 1.608692 0.881693 10 1 0 0.427091 3.521878 0.881993 11 1 0 -1.889187 3.758015 -0.002444 12 1 0 -3.120912 1.624746 -0.001019 13 1 0 0.427624 3.520348 -0.885489 14 1 0 1.592805 1.607828 -0.880169 15 1 0 0.481255 -0.315268 -0.881019 16 1 0 -1.757567 -0.262462 0.884193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535794 0.000000 3 C 2.646589 1.537641 0.000000 4 C 3.021361 2.646594 1.535804 0.000000 5 C 2.501106 2.948646 2.577744 1.492609 0.000000 6 C 1.492612 2.577741 2.948648 2.501106 1.333057 7 H 1.112216 2.168184 3.379634 3.800028 3.214330 8 H 2.155288 1.109347 2.155459 3.370336 3.728760 9 H 3.369521 2.155498 1.109341 2.155305 3.307171 10 H 3.800015 3.379626 2.168184 1.112214 2.122905 11 H 3.493149 4.038705 3.538849 2.181624 1.090585 12 H 2.181625 3.538842 4.038706 3.493148 2.114978 13 H 3.799814 3.379099 2.168227 1.112205 2.122945 14 H 3.370327 2.155460 1.109343 2.155288 3.307741 15 H 2.155305 1.109343 2.155498 3.369531 3.727870 16 H 1.112208 2.168228 3.379099 3.799812 3.214306 6 7 8 9 10 6 C 0.000000 7 H 2.122905 0.000000 8 H 3.307753 2.850912 0.000000 9 H 3.727866 4.223132 2.221224 0.000000 10 H 3.214324 4.713765 3.837689 2.239462 0.000000 11 H 2.114977 4.119122 4.795045 4.184934 2.490609 12 H 1.090583 2.490598 4.185459 4.794005 4.119120 13 H 3.214309 4.369683 4.223265 2.851497 1.767483 14 H 3.728750 3.837695 2.834685 1.761863 2.850911 15 H 3.307175 2.239474 1.761855 2.835583 4.223130 16 H 2.122945 1.767478 2.239522 3.835986 4.369664 11 12 13 14 15 11 H 0.000000 12 H 2.463328 0.000000 13 H 2.490756 4.119187 0.000000 14 H 4.185448 4.795031 2.239511 0.000000 15 H 4.794009 4.184932 3.835993 2.221225 0.000000 16 H 4.119185 2.490756 4.713436 4.223263 2.851506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510677 0.099697 -0.000133 2 6 0 0.768841 -1.245049 0.000358 3 6 0 -0.768800 -1.245077 -0.000354 4 6 0 -1.510683 0.099655 0.000127 5 6 0 -0.666549 1.330638 0.000114 6 6 0 0.666508 1.330659 -0.000111 7 1 0 2.185046 0.138982 0.883444 8 1 0 1.111020 -1.826758 -0.880084 9 1 0 -1.110203 -1.825758 -0.881768 10 1 0 -2.185038 0.138910 -0.883459 11 1 0 -1.231698 2.263367 0.000261 12 1 0 1.231630 2.263402 -0.000249 13 1 0 -2.184637 0.138576 0.884023 14 1 0 -1.110963 -1.826779 0.880094 15 1 0 1.110262 -1.825726 0.881770 16 1 0 2.184626 0.138647 -0.884034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941749 4.4656420 2.3994704 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3809242073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_PRODUCToptPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000005 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) = 0.277841765276E-02 A.U. after 8 cycles NFock= 7 Conv=0.89D-08 -V/T= 1.0001 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 -0.000346181 -0.000449626 0.000001852 2 6 0.000303835 -0.000332350 -0.000003970 3 6 0.000434515 -0.000092584 0.000004914 4 6 0.000219858 0.000518923 -0.000002002 5 6 -0.000120621 -0.000003114 0.000003192 6 6 -0.000055453 0.000104517 -0.000003555 7 1 0.000092500 0.000142139 0.000001352 8 1 -0.000081685 0.000131491 0.000001643 9 1 -0.000160020 0.000004587 0.000005892 10 1 -0.000076911 -0.000150091 -0.000000965 11 1 0.000041877 0.000054283 0.000001624 12 1 -0.000026641 -0.000063254 -0.000001476 13 1 -0.000080323 -0.000153276 -0.000002697 14 1 -0.000153331 0.000004539 -0.000002236 15 1 -0.000084947 0.000137131 -0.000006029 16 1 0.000093526 0.000146684 0.000002462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518923 RMS 0.000164219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180231 RMS 0.000058963 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 2 3 4 5 6 DE= -1.36D-05 DEPred=-1.10D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.4270D+00 4.1490D-02 Trust test= 1.24D+00 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.03839 0.03936 0.04579 0.04717 0.04991 Eigenvalues --- 0.06040 0.06350 0.06768 0.09565 0.10162 Eigenvalues --- 0.10173 0.10553 0.10671 0.11308 0.12812 Eigenvalues --- 0.13351 0.14371 0.16000 0.21808 0.21995 Eigenvalues --- 0.22000 0.32191 0.33717 0.34046 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37260 0.42737 0.44415 0.46450 0.46505 Eigenvalues --- 0.52683 0.76741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.81528445D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34439 -0.34439 Iteration 1 RMS(Cart)= 0.00053008 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90223 0.00018 0.00032 0.00039 0.00071 2.90294 R2 2.82063 0.00014 0.00024 0.00025 0.00049 2.82112 R3 2.10178 -0.00010 -0.00065 -0.00001 -0.00065 2.10113 R4 2.10177 -0.00010 -0.00065 0.00000 -0.00065 2.10112 R5 2.90572 0.00009 0.00020 0.00018 0.00039 2.90611 R6 2.09636 -0.00009 -0.00047 -0.00005 -0.00052 2.09584 R7 2.09636 -0.00009 -0.00047 -0.00005 -0.00052 2.09583 R8 2.90225 0.00018 0.00031 0.00038 0.00069 2.90294 R9 2.09635 -0.00009 -0.00047 -0.00005 -0.00052 2.09583 R10 2.09635 -0.00009 -0.00047 -0.00005 -0.00052 2.09584 R11 2.82062 0.00014 0.00024 0.00025 0.00049 2.82111 R12 2.10178 -0.00010 -0.00065 0.00000 -0.00065 2.10113 R13 2.10176 -0.00010 -0.00065 0.00000 -0.00065 2.10112 R14 2.51911 0.00012 -0.00083 0.00065 -0.00018 2.51893 R15 2.06091 0.00003 0.00015 0.00000 0.00015 2.06106 R16 2.06090 0.00003 0.00016 0.00000 0.00015 2.06106 A1 2.03636 -0.00002 -0.00015 -0.00011 -0.00025 2.03611 A2 1.90027 -0.00002 -0.00046 -0.00002 -0.00049 1.89979 A3 1.90034 -0.00002 -0.00047 -0.00002 -0.00049 1.89985 A4 1.88997 -0.00001 0.00010 -0.00033 -0.00023 1.88974 A5 1.89003 -0.00001 0.00010 -0.00033 -0.00024 1.88979 A6 1.83662 0.00008 0.00102 0.00093 0.00195 1.83857 A7 2.07493 0.00001 -0.00004 0.00009 0.00005 2.07498 A8 1.88588 -0.00002 -0.00017 -0.00024 -0.00041 1.88547 A9 1.88590 -0.00002 -0.00016 -0.00024 -0.00040 1.88550 A10 1.88396 -0.00001 -0.00020 -0.00016 -0.00036 1.88360 A11 1.88402 -0.00001 -0.00020 -0.00015 -0.00036 1.88366 A12 1.83504 0.00007 0.00092 0.00082 0.00174 1.83678 A13 2.07492 0.00001 -0.00004 0.00009 0.00005 2.07497 A14 1.88402 -0.00001 -0.00021 -0.00015 -0.00036 1.88366 A15 1.88397 -0.00001 -0.00021 -0.00016 -0.00037 1.88360 A16 1.88589 -0.00002 -0.00016 -0.00024 -0.00039 1.88550 A17 1.88587 -0.00002 -0.00016 -0.00024 -0.00040 1.88547 A18 1.83506 0.00007 0.00092 0.00081 0.00173 1.83679 A19 2.03636 -0.00002 -0.00015 -0.00011 -0.00025 2.03611 A20 1.90027 -0.00002 -0.00046 -0.00002 -0.00048 1.89979 A21 1.90033 -0.00002 -0.00046 -0.00002 -0.00048 1.89985 A22 1.88997 -0.00001 0.00010 -0.00033 -0.00023 1.88974 A23 1.89003 -0.00001 0.00009 -0.00033 -0.00024 1.88979 A24 1.83664 0.00008 0.00102 0.00092 0.00194 1.83858 A25 2.17190 0.00001 0.00018 0.00002 0.00020 2.17210 A26 1.99575 -0.00007 -0.00114 0.00005 -0.00109 1.99466 A27 2.11553 0.00006 0.00095 -0.00006 0.00089 2.11642 A28 2.17190 0.00001 0.00019 0.00002 0.00020 2.17210 A29 1.99575 -0.00007 -0.00114 0.00005 -0.00109 1.99466 A30 2.11554 0.00006 0.00095 -0.00007 0.00088 2.11642 D1 0.00088 0.00000 0.00002 0.00007 0.00010 0.00098 D2 2.15390 -0.00003 -0.00043 -0.00029 -0.00072 2.15317 D3 -2.15223 0.00003 0.00048 0.00042 0.00090 -2.15133 D4 2.14557 -0.00004 -0.00033 -0.00046 -0.00079 2.14478 D5 -1.98460 -0.00007 -0.00079 -0.00082 -0.00161 -1.98621 D6 -0.00754 -0.00001 0.00012 -0.00011 0.00001 -0.00753 D7 -2.14395 0.00004 0.00039 0.00061 0.00100 -2.14295 D8 0.00907 0.00001 -0.00007 0.00025 0.00018 0.00925 D9 1.98613 0.00007 0.00084 0.00097 0.00180 1.98793 D10 -0.00017 0.00000 -0.00002 -0.00004 -0.00006 -0.00023 D11 3.14137 0.00000 -0.00002 -0.00003 -0.00005 3.14133 D12 -2.15019 0.00004 0.00063 0.00033 0.00096 -2.14923 D13 0.99135 0.00004 0.00063 0.00034 0.00097 0.99233 D14 2.14999 -0.00005 -0.00067 -0.00042 -0.00108 2.14891 D15 -0.99165 -0.00005 -0.00066 -0.00041 -0.00107 -0.99273 D16 -0.00123 0.00000 -0.00003 -0.00009 -0.00012 -0.00135 D17 2.15279 -0.00004 -0.00045 -0.00048 -0.00093 2.15186 D18 -2.15518 0.00003 0.00040 0.00031 0.00072 -2.15447 D19 -2.15519 0.00003 0.00041 0.00032 0.00072 -2.15447 D20 -0.00116 0.00000 -0.00002 -0.00007 -0.00009 -0.00126 D21 1.97404 0.00007 0.00084 0.00072 0.00156 1.97560 D22 2.15281 -0.00004 -0.00046 -0.00048 -0.00094 2.15187 D23 -1.97635 -0.00007 -0.00089 -0.00087 -0.00176 -1.97811 D24 -0.00114 0.00000 -0.00003 -0.00008 -0.00011 -0.00125 D25 0.00087 0.00000 0.00003 0.00007 0.00010 0.00096 D26 2.14555 -0.00004 -0.00033 -0.00046 -0.00079 2.14476 D27 -2.14396 0.00004 0.00039 0.00061 0.00100 -2.14296 D28 -2.15224 0.00003 0.00047 0.00042 0.00089 -2.15134 D29 -0.00755 -0.00001 0.00012 -0.00011 0.00001 -0.00754 D30 1.98612 0.00007 0.00084 0.00096 0.00180 1.98792 D31 2.15388 -0.00003 -0.00043 -0.00029 -0.00072 2.15316 D32 -1.98462 -0.00007 -0.00079 -0.00082 -0.00161 -1.98623 D33 0.00905 0.00001 -0.00007 0.00025 0.00018 0.00923 D34 -0.00016 0.00000 -0.00002 -0.00004 -0.00006 -0.00021 D35 3.14139 0.00000 -0.00001 -0.00003 -0.00005 3.14134 D36 -2.15016 0.00004 0.00062 0.00033 0.00095 -2.14921 D37 0.99138 0.00004 0.00063 0.00033 0.00096 0.99234 D38 2.14999 -0.00004 -0.00066 -0.00041 -0.00108 2.14892 D39 -0.99165 -0.00004 -0.00066 -0.00041 -0.00107 -0.99272 D40 -0.00020 0.00000 0.00001 0.00002 0.00004 -0.00017 D41 3.14144 0.00000 0.00001 0.00001 0.00003 3.14147 D42 3.14144 0.00000 0.00001 0.00002 0.00003 3.14147 D43 -0.00010 0.00000 0.00001 0.00001 0.00002 -0.00008 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001719 0.001800 YES RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-1.601697D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.4926 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1122 -DE/DX = -0.0001 ! ! R4 R(1,16) 1.1122 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.1093 -DE/DX = -0.0001 ! ! R7 R(2,15) 1.1093 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5358 -DE/DX = 0.0002 ! ! R9 R(3,9) 1.1093 -DE/DX = -0.0001 ! ! R10 R(3,14) 1.1093 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.4926 -DE/DX = 0.0001 ! ! R12 R(4,10) 1.1122 -DE/DX = -0.0001 ! ! R13 R(4,13) 1.1122 -DE/DX = -0.0001 ! ! R14 R(5,6) 1.3331 -DE/DX = 0.0001 ! ! R15 R(5,11) 1.0906 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6749 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.8777 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.8816 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.287 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.2907 -DE/DX = 0.0 ! ! A6 A(7,1,16) 105.2308 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 118.8846 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.0529 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.0544 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.9432 -DE/DX = 0.0 ! ! A11 A(3,2,15) 107.9464 -DE/DX = 0.0 ! ! A12 A(8,2,15) 105.1401 -DE/DX = 0.0001 ! ! A13 A(2,3,4) 118.8843 -DE/DX = 0.0 ! ! A14 A(2,3,9) 107.9465 -DE/DX = 0.0 ! ! A15 A(2,3,14) 107.9435 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0538 -DE/DX = 0.0 ! ! A17 A(4,3,14) 108.0524 -DE/DX = 0.0 ! ! A18 A(9,3,14) 105.1412 -DE/DX = 0.0001 ! ! A19 A(3,4,5) 116.6747 -DE/DX = 0.0 ! ! A20 A(3,4,10) 108.8772 -DE/DX = 0.0 ! ! A21 A(3,4,13) 108.881 -DE/DX = 0.0 ! ! A22 A(5,4,10) 108.2874 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.291 -DE/DX = 0.0 ! ! A24 A(10,4,13) 105.2315 -DE/DX = 0.0001 ! ! A25 A(4,5,6) 124.4409 -DE/DX = 0.0 ! ! A26 A(4,5,11) 114.348 -DE/DX = -0.0001 ! ! A27 A(6,5,11) 121.2111 -DE/DX = 0.0001 ! ! A28 A(1,6,5) 124.4406 -DE/DX = 0.0 ! ! A29 A(1,6,12) 114.348 -DE/DX = -0.0001 ! ! A30 A(5,6,12) 121.2114 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0505 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.4092 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -123.3138 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.932 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -113.7092 -DE/DX = -0.0001 ! ! D6 D(7,1,2,15) -0.4322 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -122.8391 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 0.5196 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 113.7966 -DE/DX = 0.0001 ! ! D10 D(2,1,6,5) -0.0097 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.9874 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -123.1967 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 56.8004 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 123.1853 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -56.8175 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0706 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 123.346 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -123.4828 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -123.4834 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -0.0667 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 113.1044 -DE/DX = 0.0001 ! ! D22 D(15,2,3,4) 123.3469 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -113.2364 -DE/DX = -0.0001 ! ! D24 D(15,2,3,14) -0.0653 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0497 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 122.9312 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -122.8397 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -123.3141 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) -0.4326 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 113.7965 -DE/DX = 0.0001 ! ! D31 D(14,3,4,5) 123.4082 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -113.7103 -DE/DX = -0.0001 ! ! D33 D(14,3,4,13) 0.5188 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.0089 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 179.9884 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -123.1953 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 56.8019 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 123.1855 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -56.8172 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.0117 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) 179.9914 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) 179.9912 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.0057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386631 0.301207 0.000061 2 6 0 0.148871 0.271261 -0.000027 3 6 0 0.917734 1.602873 0.000113 4 6 0 0.124123 2.917739 -0.001322 5 6 0 -1.364008 2.802210 -0.001617 6 6 0 -2.030572 1.647769 -0.000896 7 1 0 -1.757623 -0.263673 -0.883285 8 1 0 0.481326 -0.315428 0.880836 9 1 0 1.591099 1.608692 0.881693 10 1 0 0.427091 3.521878 0.881993 11 1 0 -1.889187 3.758015 -0.002444 12 1 0 -3.120912 1.624746 -0.001019 13 1 0 0.427624 3.520348 -0.885489 14 1 0 1.592805 1.607828 -0.880169 15 1 0 0.481255 -0.315268 -0.881019 16 1 0 -1.757567 -0.262462 0.884193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535794 0.000000 3 C 2.646589 1.537641 0.000000 4 C 3.021361 2.646594 1.535804 0.000000 5 C 2.501106 2.948646 2.577744 1.492609 0.000000 6 C 1.492612 2.577741 2.948648 2.501106 1.333057 7 H 1.112216 2.168184 3.379634 3.800028 3.214330 8 H 2.155288 1.109347 2.155459 3.370336 3.728760 9 H 3.369521 2.155498 1.109341 2.155305 3.307171 10 H 3.800015 3.379626 2.168184 1.112214 2.122905 11 H 3.493149 4.038705 3.538849 2.181624 1.090585 12 H 2.181625 3.538842 4.038706 3.493148 2.114978 13 H 3.799814 3.379099 2.168227 1.112205 2.122945 14 H 3.370327 2.155460 1.109343 2.155288 3.307741 15 H 2.155305 1.109343 2.155498 3.369531 3.727870 16 H 1.112208 2.168228 3.379099 3.799812 3.214306 6 7 8 9 10 6 C 0.000000 7 H 2.122905 0.000000 8 H 3.307753 2.850912 0.000000 9 H 3.727866 4.223132 2.221224 0.000000 10 H 3.214324 4.713765 3.837689 2.239462 0.000000 11 H 2.114977 4.119122 4.795045 4.184934 2.490609 12 H 1.090583 2.490598 4.185459 4.794005 4.119120 13 H 3.214309 4.369683 4.223265 2.851497 1.767483 14 H 3.728750 3.837695 2.834685 1.761863 2.850911 15 H 3.307175 2.239474 1.761855 2.835583 4.223130 16 H 2.122945 1.767478 2.239522 3.835986 4.369664 11 12 13 14 15 11 H 0.000000 12 H 2.463328 0.000000 13 H 2.490756 4.119187 0.000000 14 H 4.185448 4.795031 2.239511 0.000000 15 H 4.794009 4.184932 3.835993 2.221225 0.000000 16 H 4.119185 2.490756 4.713436 4.223263 2.851506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510677 0.099697 -0.000133 2 6 0 0.768841 -1.245049 0.000358 3 6 0 -0.768800 -1.245077 -0.000354 4 6 0 -1.510683 0.099655 0.000127 5 6 0 -0.666549 1.330638 0.000114 6 6 0 0.666508 1.330659 -0.000111 7 1 0 2.185046 0.138982 0.883444 8 1 0 1.111020 -1.826758 -0.880084 9 1 0 -1.110203 -1.825758 -0.881768 10 1 0 -2.185038 0.138910 -0.883459 11 1 0 -1.231698 2.263367 0.000261 12 1 0 1.231630 2.263402 -0.000249 13 1 0 -2.184637 0.138576 0.884023 14 1 0 -1.110963 -1.826779 0.880094 15 1 0 1.110262 -1.825726 0.881770 16 1 0 2.184626 0.138647 -0.884034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941749 4.4656420 2.3994704 ********************************************************************** 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 -- -1.06309 -0.95793 -0.95145 -0.79785 -0.76841 Alpha occ. eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52380 -0.52045 Alpha occ. eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 Alpha occ. eigenvalues -- -0.40052 -0.34290 Alpha virt. eigenvalues -- 0.05768 0.14968 0.15526 0.17291 0.17306 Alpha virt. eigenvalues -- 0.18925 0.19554 0.20799 0.22093 0.22308 Alpha virt. eigenvalues -- 0.22941 0.23367 0.23849 0.23863 0.24171 Alpha virt. eigenvalues -- 0.24272 0.24715 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06309 -0.95793 -0.95145 -0.79785 -0.76841 1 1 C 1S 0.35457 -0.46642 0.01963 0.36970 -0.06024 2 1PX -0.08805 -0.01385 -0.02387 0.13930 -0.00621 3 1PY -0.00777 0.00436 0.18658 0.01873 -0.29591 4 1PZ 0.00002 -0.00002 -0.00002 -0.00002 0.00010 5 2 C 1S 0.36348 -0.23574 -0.37737 -0.19351 0.34719 6 1PX -0.04188 -0.14755 0.06964 0.16669 0.18860 7 1PY 0.06842 -0.07766 0.06974 0.17318 -0.05457 8 1PZ -0.00004 0.00000 0.00003 0.00000 0.00012 9 3 C 1S 0.36348 0.23572 -0.37738 -0.19352 -0.34719 10 1PX 0.04188 -0.14756 -0.06963 -0.16669 0.18860 11 1PY 0.06842 0.07766 0.06973 0.17317 0.05457 12 1PZ 0.00004 0.00000 -0.00003 0.00000 0.00012 13 4 C 1S 0.35457 0.46642 0.01960 0.36971 0.06024 14 1PX 0.08805 -0.01385 0.02387 -0.13930 -0.00621 15 1PY -0.00777 -0.00435 0.18658 0.01873 0.29590 16 1PZ -0.00002 -0.00002 0.00002 0.00002 0.00010 17 5 C 1S 0.35072 0.20001 0.43797 -0.19653 0.28104 18 1PX 0.06228 -0.16200 0.13148 -0.23233 -0.20987 19 1PY -0.08897 -0.07881 0.04967 -0.17551 0.01222 20 1PZ -0.00002 0.00001 -0.00002 0.00003 0.00005 21 6 C 1S 0.35072 -0.19999 0.43798 -0.19653 -0.28104 22 1PX -0.06227 -0.16200 -0.13147 0.23233 -0.20988 23 1PY -0.08897 0.07881 0.04966 -0.17550 -0.01222 24 1PZ 0.00002 0.00001 0.00002 -0.00003 0.00005 25 7 H 1S 0.13730 -0.21470 0.00404 0.21233 -0.03365 26 8 H 1S 0.14550 -0.10982 -0.18002 -0.10911 0.20570 27 9 H 1S 0.14551 0.10980 -0.17999 -0.10909 -0.20571 28 10 H 1S 0.13730 0.21470 0.00403 0.21233 0.03364 29 11 H 1S 0.11436 0.10060 0.18895 -0.10472 0.19901 30 12 H 1S 0.11436 -0.10059 0.18895 -0.10472 -0.19901 31 13 H 1S 0.13730 0.21468 0.00402 0.21232 0.03368 32 14 H 1S 0.14550 0.10982 -0.18003 -0.10912 -0.20570 33 15 H 1S 0.14551 -0.10981 -0.17999 -0.10909 0.20571 34 16 H 1S 0.13730 -0.21468 0.00403 0.21232 -0.03369 6 7 8 9 10 O O O O O Eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52380 -0.52045 1 1 C 1S -0.00876 0.21156 0.00216 0.00002 -0.01072 2 1PX 0.31819 0.21669 0.00229 0.00037 -0.08779 3 1PY 0.01878 -0.06779 -0.00051 -0.00152 0.37887 4 1PZ -0.00004 -0.00342 0.33400 0.47208 0.00193 5 2 C 1S -0.00728 -0.20521 -0.00212 -0.00006 0.01948 6 1PX 0.12705 -0.07305 -0.00094 0.00167 -0.37152 7 1PY -0.24698 0.16345 0.00179 0.00069 -0.13158 8 1PZ 0.00004 -0.00456 0.43234 0.26564 0.00109 9 3 C 1S -0.00729 0.20521 0.00212 -0.00006 0.01948 10 1PX -0.12703 -0.07306 -0.00094 -0.00167 0.37152 11 1PY -0.24697 -0.16346 -0.00178 0.00069 -0.13156 12 1PZ -0.00003 -0.00456 0.43234 -0.26563 -0.00109 13 4 C 1S -0.00875 -0.21156 -0.00216 0.00001 -0.01072 14 1PX -0.31820 0.21668 0.00230 -0.00037 0.08779 15 1PY 0.01877 0.06780 0.00051 -0.00152 0.37888 16 1PZ 0.00004 -0.00341 0.33400 -0.47208 -0.00194 17 5 C 1S 0.00625 0.27080 0.00275 -0.00007 0.01570 18 1PX -0.19928 -0.16982 -0.00169 0.00158 -0.40400 19 1PY 0.37833 0.15033 0.00157 0.00062 -0.14054 20 1PZ 0.00005 -0.00150 0.15485 -0.08941 -0.00032 21 6 C 1S 0.00626 -0.27080 -0.00275 -0.00007 0.01570 22 1PX 0.19928 -0.16980 -0.00169 -0.00158 0.40400 23 1PY 0.37835 -0.15032 -0.00158 0.00061 -0.14053 24 1PZ -0.00004 -0.00150 0.15485 0.08941 0.00031 25 7 H 1S 0.12762 0.18356 0.18218 0.27409 -0.03369 26 8 H 1S 0.11167 -0.16578 -0.23885 -0.15543 -0.02430 27 9 H 1S 0.11149 0.17062 -0.23547 0.15575 -0.02292 28 10 H 1S 0.12762 -0.18355 -0.18219 0.27409 -0.03369 29 11 H 1S 0.28421 0.28179 0.00290 -0.00028 0.07844 30 12 H 1S 0.28422 -0.28178 -0.00291 -0.00028 0.07845 31 13 H 1S 0.12759 -0.18719 0.17838 -0.27392 -0.03601 32 14 H 1S 0.11166 0.16578 0.23886 -0.15542 -0.02430 33 15 H 1S 0.11150 -0.17062 0.23547 0.15576 -0.02292 34 16 H 1S 0.12757 0.18719 -0.17837 -0.27392 -0.03600 11 12 13 14 15 O O O O O Eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 1 1 C 1S 0.01856 0.00004 -0.10229 -0.00625 0.00314 2 1PX -0.11420 -0.00036 0.47163 -0.32581 -0.00245 3 1PY -0.23660 -0.00009 0.02630 -0.00485 -0.40446 4 1PZ -0.00003 0.35188 0.00022 -0.00015 0.00004 5 2 C 1S 0.09761 0.00002 -0.04447 -0.01450 0.00264 6 1PX -0.18338 0.00019 -0.00577 0.45802 0.04490 7 1PY 0.40249 0.00020 -0.28224 0.00786 0.34222 8 1PZ -0.00011 -0.33186 -0.00018 0.00018 0.00002 9 3 C 1S 0.09761 -0.00003 0.04448 -0.01450 -0.00264 10 1PX 0.18337 0.00017 -0.00577 -0.45802 0.04496 11 1PY 0.40245 -0.00023 0.28229 0.00781 -0.34223 12 1PZ 0.00009 -0.33188 -0.00018 -0.00018 0.00006 13 4 C 1S 0.01855 -0.00004 0.10230 -0.00625 -0.00314 14 1PX 0.11414 -0.00037 0.47165 0.32581 -0.00250 15 1PY -0.23658 0.00011 -0.02633 -0.00480 0.40446 16 1PZ 0.00005 0.35188 0.00022 0.00015 0.00002 17 5 C 1S -0.05874 -0.00008 0.04945 0.03624 -0.00913 18 1PX -0.18613 0.00008 -0.01048 -0.29625 -0.01739 19 1PY 0.28668 0.00010 -0.28639 -0.06414 -0.33565 20 1PZ 0.00007 0.30146 0.00019 0.00009 -0.00015 21 6 C 1S -0.05873 0.00008 -0.04946 0.03625 0.00913 22 1PX 0.18612 0.00007 -0.01048 0.29625 -0.01744 23 1PY 0.28665 -0.00012 0.28643 -0.06410 0.33565 24 1PZ -0.00005 0.30145 0.00020 -0.00010 -0.00014 25 7 H 1S -0.04837 0.21273 0.16864 -0.16747 -0.01136 26 8 H 1S -0.15358 0.20541 0.09053 0.10554 -0.13879 27 9 H 1S -0.15330 0.20570 -0.09012 0.10553 0.13846 28 10 H 1S -0.04836 -0.21273 -0.16865 -0.16747 0.01139 29 11 H 1S 0.23127 0.00002 -0.16451 0.11079 -0.25596 30 12 H 1S 0.23125 -0.00003 0.16454 0.11082 0.25594 31 13 H 1S -0.04821 0.21311 -0.16824 -0.16716 0.01132 32 14 H 1S -0.15358 -0.20541 -0.09055 0.10555 0.13880 33 15 H 1S -0.15333 -0.20568 0.09010 0.10551 -0.13850 34 16 H 1S -0.04825 -0.21311 0.16823 -0.16716 -0.01132 16 17 18 19 20 O O V V V Eigenvalues -- -0.40052 -0.34290 0.05768 0.14968 0.15526 1 1 C 1S -0.00004 -0.00001 -0.00002 -0.07629 -0.08354 2 1PX 0.00015 -0.00002 0.00003 0.07888 0.23539 3 1PY 0.00004 -0.00007 -0.00001 0.46760 -0.01302 4 1PZ -0.24619 -0.22374 0.01525 -0.00010 -0.00001 5 2 C 1S -0.00003 0.00001 0.00001 0.11694 -0.13076 6 1PX -0.00013 -0.00004 0.00001 0.12355 0.56076 7 1PY 0.00005 0.00002 0.00002 0.37164 0.04350 8 1PZ 0.44575 0.05375 -0.00468 -0.00012 0.00020 9 3 C 1S -0.00003 -0.00001 0.00001 0.11694 0.13079 10 1PX 0.00013 -0.00004 -0.00001 -0.12367 0.56073 11 1PY 0.00002 -0.00002 0.00002 0.37168 -0.04340 12 1PZ -0.44574 0.05374 0.00468 0.00012 0.00020 13 4 C 1S -0.00004 0.00001 -0.00002 -0.07631 0.08353 14 1PX -0.00015 -0.00002 -0.00003 -0.07896 0.23537 15 1PY 0.00007 0.00007 -0.00001 0.46762 0.01311 16 1PZ 0.24618 -0.22373 -0.01525 0.00010 0.00000 17 5 C 1S -0.00001 0.00000 0.00001 -0.06195 -0.08666 18 1PX 0.00014 0.00010 0.00011 0.07666 0.18463 19 1PY 0.00000 -0.00009 -0.00005 0.21324 0.12029 20 1PZ 0.06033 0.61919 0.69160 0.00000 -0.00002 21 6 C 1S -0.00001 -0.00001 0.00001 -0.06196 0.08665 22 1PX -0.00014 0.00010 -0.00010 -0.07670 0.18462 23 1PY 0.00003 0.00009 -0.00005 0.21326 -0.12025 24 1PZ -0.06034 0.61919 -0.69160 0.00000 -0.00002 25 7 H 1S -0.16546 -0.17412 0.10348 -0.00896 -0.11660 26 8 H 1S -0.30177 -0.03877 0.00268 0.10672 -0.07535 27 9 H 1S 0.30197 -0.03878 -0.00268 0.10653 0.07530 28 10 H 1S -0.16546 0.17412 0.10348 -0.00898 0.11660 29 11 H 1S -0.00007 -0.00005 0.00001 -0.15531 0.09725 30 12 H 1S -0.00005 0.00005 0.00001 -0.15529 -0.09728 31 13 H 1S 0.16565 -0.17415 -0.10349 -0.00898 0.11645 32 14 H 1S -0.30175 0.03877 0.00268 0.10670 0.07537 33 15 H 1S 0.30197 0.03879 -0.00268 0.10654 -0.07528 34 16 H 1S 0.16565 0.17415 -0.10349 -0.00896 -0.11645 21 22 23 24 25 V V V V V Eigenvalues -- 0.17291 0.17306 0.18925 0.19554 0.20799 1 1 C 1S 0.24920 0.07117 -0.14788 -0.00019 0.00000 2 1PX -0.42655 -0.08432 0.30533 0.00051 -0.00010 3 1PY 0.10117 -0.46947 -0.12949 -0.00002 -0.00003 4 1PZ 0.00008 0.00014 -0.00036 0.24351 -0.38746 5 2 C 1S -0.11128 -0.20159 0.22413 0.00038 0.00000 6 1PX -0.06032 -0.07614 -0.32358 -0.00062 0.00013 7 1PY -0.20533 -0.39556 0.18108 0.00058 -0.00010 8 1PZ 0.00011 0.00030 -0.00076 0.36169 -0.23705 9 3 C 1S -0.11336 0.20043 -0.22413 -0.00038 0.00000 10 1PX 0.06111 -0.07552 -0.32358 -0.00062 -0.00013 11 1PY -0.20940 0.39339 -0.18108 -0.00058 -0.00010 12 1PZ -0.00011 0.00030 -0.00076 0.36165 0.23710 13 4 C 1S 0.24993 -0.06859 0.14787 0.00019 0.00000 14 1PX 0.42740 -0.07993 0.30532 0.00050 0.00009 15 1PY 0.09633 0.47045 0.12951 0.00002 -0.00004 16 1PZ -0.00007 0.00014 -0.00036 0.24347 0.38748 17 5 C 1S -0.17912 -0.14482 -0.10064 -0.00007 0.00001 18 1PX 0.14212 0.08624 0.33606 0.00048 -0.00002 19 1PY 0.33340 0.18856 0.14804 0.00012 0.00003 20 1PZ 0.00004 -0.00001 -0.00001 -0.02490 -0.08730 21 6 C 1S -0.18060 0.14296 0.10064 0.00007 0.00001 22 1PX -0.14301 0.08478 0.33606 0.00048 0.00002 23 1PY 0.33532 -0.18513 -0.14803 -0.00012 0.00003 24 1PZ -0.00004 -0.00002 -0.00001 -0.02491 0.08730 25 7 H 1S 0.08363 0.01272 -0.06974 -0.21793 0.32011 26 8 H 1S -0.00594 -0.03489 0.02081 0.32746 -0.20129 27 9 H 1S -0.00634 0.03506 -0.02180 0.32738 0.20138 28 10 H 1S 0.08376 -0.01185 0.06974 0.21789 0.32013 29 11 H 1S -0.08820 -0.00787 0.15722 0.00024 -0.00003 30 12 H 1S -0.08828 0.00697 -0.15722 -0.00024 -0.00003 31 13 H 1S 0.08374 -0.01192 0.07034 -0.21767 -0.32015 32 14 H 1S -0.00630 0.03482 -0.02080 -0.32743 -0.20134 33 15 H 1S -0.00598 -0.03513 0.02180 -0.32742 0.20133 34 16 H 1S 0.08361 0.01278 -0.07034 0.21770 -0.32013 26 27 28 29 30 V V V V V Eigenvalues -- 0.22093 0.22308 0.22941 0.23367 0.23849 1 1 C 1S 0.00002 -0.18057 0.29358 -0.00010 -0.02456 2 1PX 0.00005 -0.14506 0.05096 -0.00007 0.20043 3 1PY 0.00005 0.03098 0.03809 0.00028 -0.01486 4 1PZ 0.39405 -0.00021 0.00000 0.25721 -0.00003 5 2 C 1S 0.00001 -0.16824 -0.02405 0.00003 -0.00920 6 1PX 0.00003 -0.06633 -0.04702 0.00022 -0.03286 7 1PY -0.00022 0.14417 -0.09176 -0.00012 0.11175 8 1PZ -0.26313 0.00028 -0.00002 -0.41774 -0.00004 9 3 C 1S 0.00001 -0.16824 0.02404 0.00002 0.00900 10 1PX 0.00003 0.06633 -0.04702 -0.00022 -0.03276 11 1PY 0.00020 0.14417 0.09176 -0.00011 -0.11163 12 1PZ -0.26309 -0.00031 -0.00002 0.41777 -0.00003 13 4 C 1S 0.00001 -0.18057 -0.29358 -0.00010 0.02413 14 1PX 0.00002 0.14506 0.05096 0.00006 0.20065 15 1PY -0.00006 0.03099 -0.03809 0.00028 0.01463 16 1PZ 0.39404 0.00026 0.00000 -0.25723 -0.00003 17 5 C 1S -0.00002 -0.21366 0.43863 -0.00039 -0.06953 18 1PX -0.00010 0.15559 0.25434 0.00032 -0.34050 19 1PY 0.00001 -0.20411 0.01100 -0.00025 0.39363 20 1PZ -0.03350 -0.00010 -0.00004 0.04932 0.00008 21 6 C 1S 0.00005 -0.21366 -0.43863 -0.00039 0.06990 22 1PX -0.00008 -0.15557 0.25434 -0.00032 -0.34015 23 1PY 0.00001 -0.20410 -0.01099 -0.00024 -0.39350 24 1PZ -0.03350 0.00009 -0.00005 -0.04931 0.00007 25 7 H 1S -0.30723 0.18387 -0.21791 -0.18513 -0.08212 26 8 H 1S -0.20687 0.18173 -0.00090 -0.30676 0.06183 27 9 H 1S -0.20686 0.18108 0.00083 0.30685 -0.06160 28 10 H 1S 0.30720 0.18391 0.21790 -0.18515 0.08248 29 11 H 1S -0.00003 0.38352 -0.21538 0.00059 -0.38574 30 12 H 1S -0.00001 0.38351 0.21538 0.00058 0.38525 31 13 H 1S -0.30729 0.18347 0.21789 0.18537 0.08248 32 14 H 1S 0.20682 0.18175 0.00090 -0.30678 -0.06166 33 15 H 1S 0.20686 0.18111 -0.00082 0.30682 0.06179 34 16 H 1S 0.30727 0.18351 -0.21789 0.18536 -0.08210 31 32 33 34 V V V V Eigenvalues -- 0.23863 0.24171 0.24272 0.24715 1 1 C 1S 0.28635 -0.23223 0.06091 -0.31521 2 1PX 0.14744 -0.11337 -0.00743 -0.17923 3 1PY 0.15152 0.11201 -0.05952 -0.02284 4 1PZ -0.00022 -0.00011 0.00002 0.00006 5 2 C 1S 0.11220 0.33276 -0.40998 -0.05689 6 1PX 0.05352 0.20447 -0.04303 0.07237 7 1PY -0.07277 -0.11358 0.21775 0.09420 8 1PZ 0.00031 0.00029 -0.00014 -0.00002 9 3 C 1S 0.11223 0.33257 0.41013 0.05688 10 1PX -0.05358 -0.20445 -0.04312 0.07238 11 1PY -0.07295 -0.11349 -0.21780 -0.09420 12 1PZ -0.00031 -0.00029 -0.00013 -0.00001 13 4 C 1S 0.28638 -0.23219 -0.06103 0.31523 14 1PX -0.14712 0.11338 -0.00738 -0.17924 15 1PY 0.15154 0.11198 0.05956 0.02283 16 1PZ 0.00022 0.00011 0.00002 0.00006 17 5 C 1S -0.23938 -0.04893 -0.03524 0.26135 18 1PX 0.21888 0.03286 0.04192 0.25270 19 1PY -0.08757 -0.05454 -0.07818 0.20961 20 1PZ -0.00007 -0.00003 -0.00001 -0.00004 21 6 C 1S -0.23926 -0.04895 0.03523 -0.26136 22 1PX -0.21942 -0.03289 0.04191 0.25270 23 1PY -0.08818 -0.05462 0.07816 -0.20960 24 1PZ 0.00007 0.00003 -0.00001 -0.00004 25 7 H 1S -0.24282 0.19609 -0.04410 0.25507 26 8 H 1S -0.09740 -0.28804 0.35596 0.04509 27 9 H 1S -0.09786 -0.28809 -0.35610 -0.04508 28 10 H 1S -0.24268 0.19607 0.04420 -0.25509 29 11 H 1S 0.31989 0.07779 0.09344 -0.20082 30 12 H 1S 0.32048 0.07787 -0.09342 0.20083 31 13 H 1S -0.24291 0.19593 0.04419 -0.25512 32 14 H 1S -0.09751 -0.28788 -0.35610 -0.04508 33 15 H 1S -0.09775 -0.28826 0.35598 0.04508 34 16 H 1S -0.24305 0.19596 -0.04409 0.25511 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07955 2 1PX 0.04463 1.05102 3 1PY -0.00654 0.00127 0.98316 4 1PZ -0.00001 0.00002 0.00003 1.13783 5 2 C 1S 0.20373 -0.24948 -0.36946 0.00013 1.08472 6 1PX 0.17496 -0.09559 -0.30116 0.00012 0.01835 7 1PY 0.40938 -0.39247 -0.55029 0.00021 -0.03457 8 1PZ -0.00016 0.00015 0.00025 0.06256 0.00003 9 3 C 1S 0.00303 0.00788 -0.00110 0.00001 0.20386 10 1PX -0.00403 0.02443 0.02188 0.00001 0.44419 11 1PY -0.00680 -0.00393 0.01418 -0.00001 0.04836 12 1PZ 0.00001 0.00001 -0.00001 -0.00010 0.00021 13 4 C 1S -0.02610 0.02692 0.00350 -0.00001 0.00303 14 1PX -0.02692 0.02754 0.00072 0.00000 -0.00788 15 1PY 0.00350 -0.00072 -0.04266 0.00001 -0.00110 16 1PZ 0.00000 0.00000 -0.00001 0.00395 -0.00001 17 5 C 1S 0.00149 0.00863 -0.00112 0.00000 -0.02627 18 1PX -0.00694 0.02138 -0.02394 -0.00001 -0.00343 19 1PY 0.00906 0.00485 0.01417 0.00000 0.02024 20 1PZ 0.00000 -0.00002 0.00000 -0.07559 -0.00001 21 6 C 1S 0.23350 -0.30144 0.38150 0.00001 0.00320 22 1PX 0.22011 -0.17400 0.34265 0.00001 0.00580 23 1PY -0.37523 0.40749 -0.44210 -0.00001 0.00496 24 1PZ -0.00001 0.00004 -0.00002 0.15265 0.00000 25 7 H 1S 0.50155 0.48798 0.02128 0.68831 -0.00650 26 8 H 1S -0.00589 0.00748 0.00138 0.00529 0.50318 27 9 H 1S 0.01983 -0.01945 -0.03260 0.00185 -0.00658 28 10 H 1S 0.00509 -0.00349 -0.00079 -0.00797 0.02010 29 11 H 1S 0.04509 -0.05330 0.06771 0.00000 0.01029 30 12 H 1S -0.02187 0.02081 -0.01885 -0.00001 0.03352 31 13 H 1S 0.00509 -0.00349 -0.00078 0.00798 0.02006 32 14 H 1S 0.01990 -0.01951 -0.03269 -0.00184 -0.00660 33 15 H 1S -0.00589 0.00747 0.00139 -0.00530 0.50318 34 16 H 1S 0.50156 0.48764 0.02102 -0.68855 -0.00649 6 7 8 9 10 6 1PX 0.99339 7 1PY -0.03125 1.02481 8 1PZ -0.00004 0.00005 1.13844 9 3 C 1S -0.44419 0.04835 -0.00021 1.08472 10 1PX -0.73446 0.05615 -0.00039 -0.01835 0.99339 11 1PY -0.05617 0.09474 -0.00001 -0.03457 0.03125 12 1PZ -0.00039 0.00001 0.06142 -0.00003 -0.00004 13 4 C 1S 0.00403 -0.00680 -0.00001 0.20372 -0.17497 14 1PX 0.02443 0.00393 0.00001 0.24949 -0.09561 15 1PY -0.02188 0.01418 0.00001 -0.36944 0.30117 16 1PZ 0.00001 0.00001 -0.00010 -0.00012 0.00012 17 5 C 1S 0.01680 -0.02029 0.00002 0.00320 -0.00475 18 1PX -0.02591 -0.01678 0.00000 -0.00580 0.00993 19 1PY -0.02841 0.00582 -0.00002 0.00496 -0.01350 20 1PZ -0.00001 -0.00001 0.00667 0.00000 -0.00002 21 6 C 1S 0.00475 -0.00555 -0.00001 -0.02627 -0.01680 22 1PX 0.00993 -0.01013 -0.00001 0.00343 -0.02591 23 1PY 0.01349 0.02180 0.00000 0.02024 0.02841 24 1PZ -0.00002 0.00000 -0.00590 0.00001 -0.00001 25 7 H 1S 0.00322 -0.00770 -0.00615 0.02010 0.03804 26 8 H 1S 0.24660 -0.42043 -0.69711 -0.00660 -0.00413 27 9 H 1S 0.00414 -0.00746 0.00610 0.50319 -0.24599 28 10 H 1S -0.03804 0.00276 0.00210 -0.00650 -0.00322 29 11 H 1S -0.00446 0.00507 -0.00001 0.03352 -0.02933 30 12 H 1S 0.02933 0.06011 -0.00002 0.01029 0.00446 31 13 H 1S -0.03796 0.00276 -0.00214 -0.00649 -0.00320 32 14 H 1S 0.00413 -0.00749 -0.00607 0.50319 -0.24659 33 15 H 1S 0.24600 -0.41960 0.69782 -0.00658 -0.00414 34 16 H 1S 0.00320 -0.00769 0.00617 0.02006 0.03796 11 12 13 14 15 11 1PY 1.02482 12 1PZ -0.00005 1.13844 13 4 C 1S 0.40937 0.00016 1.07955 14 1PX 0.39248 0.00015 -0.04463 1.05102 15 1PY -0.55027 -0.00024 -0.00654 -0.00127 0.98316 16 1PZ -0.00021 0.06256 0.00001 0.00002 -0.00003 17 5 C 1S -0.00555 0.00001 0.23351 0.30143 0.38151 18 1PX 0.01013 -0.00001 -0.22010 -0.17398 -0.34264 19 1PY 0.02180 0.00000 -0.37523 -0.40748 -0.44212 20 1PZ 0.00000 -0.00590 0.00001 0.00003 0.00002 21 6 C 1S -0.02029 -0.00002 0.00149 -0.00863 -0.00112 22 1PX 0.01678 0.00000 0.00694 0.02138 0.02394 23 1PY 0.00583 0.00002 0.00906 -0.00485 0.01417 24 1PZ 0.00001 0.00667 0.00000 -0.00002 0.00000 25 7 H 1S 0.00276 -0.00210 0.00509 0.00349 -0.00079 26 8 H 1S -0.00749 0.00607 0.01990 0.01951 -0.03269 27 9 H 1S -0.41961 -0.69782 -0.00589 -0.00747 0.00139 28 10 H 1S -0.00770 0.00615 0.50155 -0.48797 0.02126 29 11 H 1S 0.06011 0.00002 -0.02187 -0.02081 -0.01885 30 12 H 1S 0.00507 0.00001 0.04509 0.05330 0.06771 31 13 H 1S -0.00769 -0.00617 0.50156 -0.48765 0.02100 32 14 H 1S -0.42043 0.69711 -0.00589 -0.00748 0.00138 33 15 H 1S -0.00746 -0.00609 0.01983 0.01945 -0.03260 34 16 H 1S 0.00276 0.00214 0.00509 0.00349 -0.00078 16 17 18 19 20 16 1PZ 1.13783 17 5 C 1S 0.00000 1.10669 18 1PX 0.00001 -0.04008 1.00005 19 1PY 0.00000 0.04665 -0.03539 1.02802 20 1PZ 0.15265 0.00001 0.00000 0.00000 1.01978 21 6 C 1S 0.00000 0.32728 0.51084 -0.02248 -0.00009 22 1PX -0.00001 -0.51084 -0.60188 0.00946 0.00026 23 1PY 0.00000 -0.02250 -0.00948 0.13343 0.00004 24 1PZ -0.07559 0.00009 0.00026 -0.00005 0.97325 25 7 H 1S 0.00797 0.02291 0.03149 0.00145 -0.10041 26 8 H 1S 0.00184 0.00566 -0.00002 -0.00283 -0.00615 27 9 H 1S 0.00530 0.02152 -0.01859 -0.02897 0.01105 28 10 H 1S -0.68831 -0.00205 -0.00368 0.00167 -0.03754 29 11 H 1S 0.00001 0.56689 -0.41529 0.68636 0.00009 30 12 H 1S 0.00000 -0.01935 -0.01634 0.00677 0.00000 31 13 H 1S 0.68854 -0.00205 -0.00367 0.00167 0.03754 32 14 H 1S -0.00528 0.02156 -0.01863 -0.02903 -0.01105 33 15 H 1S -0.00185 0.00565 -0.00001 -0.00283 0.00616 34 16 H 1S -0.00798 0.02291 0.03152 0.00144 0.10041 21 22 23 24 25 21 6 C 1S 1.10669 22 1PX 0.04008 1.00005 23 1PY 0.04665 0.03539 1.02802 24 1PZ -0.00001 0.00000 0.00000 1.01978 25 7 H 1S -0.00205 0.00368 0.00167 0.03754 0.86503 26 8 H 1S 0.02156 0.01864 -0.02903 0.01104 0.03647 27 9 H 1S 0.00565 0.00001 -0.00283 -0.00616 -0.00187 28 10 H 1S 0.02291 -0.03149 0.00145 0.10041 -0.00798 29 11 H 1S -0.01935 0.01634 0.00677 0.00000 -0.00562 30 12 H 1S 0.56689 0.41528 0.68637 -0.00009 -0.00218 31 13 H 1S 0.02291 -0.03152 0.00144 -0.10041 0.01470 32 14 H 1S 0.00566 0.00002 -0.00283 0.00615 -0.00355 33 15 H 1S 0.02152 0.01859 -0.02897 -0.01105 -0.02389 34 16 H 1S -0.00205 0.00367 0.00167 -0.03754 0.02242 26 27 28 29 30 26 8 H 1S 0.87710 27 9 H 1S -0.02441 0.87710 28 10 H 1S -0.00355 -0.02389 0.86502 29 11 H 1S 0.00648 -0.00598 -0.00218 0.86830 30 12 H 1S -0.00599 0.00646 -0.00562 -0.01855 0.86830 31 13 H 1S -0.00188 0.03654 0.02242 -0.00216 -0.00562 32 14 H 1S 0.03684 0.01575 0.03647 -0.00599 0.00647 33 15 H 1S 0.01576 0.03694 -0.00187 0.00646 -0.00598 34 16 H 1S -0.02389 -0.00353 0.01470 -0.00562 -0.00216 31 32 33 34 31 13 H 1S 0.86502 32 14 H 1S -0.02389 0.87710 33 15 H 1S -0.00353 -0.02441 0.87710 34 16 H 1S -0.00799 -0.00188 0.03654 0.86502 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07955 2 1PX 0.00000 1.05102 3 1PY 0.00000 0.00000 0.98316 4 1PZ 0.00000 0.00000 0.00000 1.13783 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08472 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 0.99339 7 1PY 0.00000 1.02481 8 1PZ 0.00000 0.00000 1.13844 9 3 C 1S 0.00000 0.00000 0.00000 1.08472 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99339 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 1.02482 12 1PZ 0.00000 1.13844 13 4 C 1S 0.00000 0.00000 1.07955 14 1PX 0.00000 0.00000 0.00000 1.05102 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98316 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 1.13783 17 5 C 1S 0.00000 1.10669 18 1PX 0.00000 0.00000 1.00005 19 1PY 0.00000 0.00000 0.00000 1.02802 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01978 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 1.10669 22 1PX 0.00000 1.00005 23 1PY 0.00000 0.00000 1.02802 24 1PZ 0.00000 0.00000 0.00000 1.01978 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86503 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 0.87710 27 9 H 1S 0.00000 0.87710 28 10 H 1S 0.00000 0.00000 0.86502 29 11 H 1S 0.00000 0.00000 0.00000 0.86830 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86830 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 0.86502 32 14 H 1S 0.00000 0.87710 33 15 H 1S 0.00000 0.00000 0.87710 34 16 H 1S 0.00000 0.00000 0.00000 0.86502 Gross orbital populations: 1 1 1 C 1S 1.07955 2 1PX 1.05102 3 1PY 0.98316 4 1PZ 1.13783 5 2 C 1S 1.08472 6 1PX 0.99339 7 1PY 1.02481 8 1PZ 1.13844 9 3 C 1S 1.08472 10 1PX 0.99339 11 1PY 1.02482 12 1PZ 1.13844 13 4 C 1S 1.07955 14 1PX 1.05102 15 1PY 0.98316 16 1PZ 1.13783 17 5 C 1S 1.10669 18 1PX 1.00005 19 1PY 1.02802 20 1PZ 1.01978 21 6 C 1S 1.10669 22 1PX 1.00005 23 1PY 1.02802 24 1PZ 1.01978 25 7 H 1S 0.86503 26 8 H 1S 0.87710 27 9 H 1S 0.87710 28 10 H 1S 0.86502 29 11 H 1S 0.86830 30 12 H 1S 0.86830 31 13 H 1S 0.86502 32 14 H 1S 0.87710 33 15 H 1S 0.87710 34 16 H 1S 0.86502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251547 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.241367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241367 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.251547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154541 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154541 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 0.865025 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877103 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877095 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865025 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868299 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 0.865022 0.000000 0.000000 0.000000 14 H 0.000000 0.877103 0.000000 0.000000 15 H 0.000000 0.000000 0.877095 0.000000 16 H 0.000000 0.000000 0.000000 0.865022 Mulliken charges: 1 1 C -0.251547 2 C -0.241367 3 C -0.241367 4 C -0.251547 5 C -0.154541 6 C -0.154541 7 H 0.134975 8 H 0.122897 9 H 0.122905 10 H 0.134975 11 H 0.131701 12 H 0.131701 13 H 0.134978 14 H 0.122897 15 H 0.122905 16 H 0.134978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018406 2 C 0.004434 3 C 0.004435 4 C 0.018405 5 C -0.022840 6 C -0.022840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4607 Z= 0.0000 Tot= 0.4607 N-N= 1.453809242073D+02 E-N=-2.488574735535D+02 KE=-2.114057860245D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063089 -1.092543 2 O -0.957926 -0.985599 3 O -0.951445 -0.970267 4 O -0.797855 -0.804523 5 O -0.768412 -0.779654 6 O -0.609449 -0.603118 7 O -0.599359 -0.638879 8 O -0.594967 -0.606856 9 O -0.523804 -0.546395 10 O -0.520455 -0.465221 11 O -0.481977 -0.480374 12 O -0.474289 -0.496413 13 O -0.468103 -0.468439 14 O -0.419054 -0.411123 15 O -0.405511 -0.406078 16 O -0.400522 -0.444304 17 O -0.342900 -0.370505 18 V 0.057685 -0.250555 19 V 0.149678 -0.187552 20 V 0.155260 -0.188396 21 V 0.172914 -0.189747 22 V 0.173064 -0.170284 23 V 0.189248 -0.176051 24 V 0.195537 -0.251074 25 V 0.207993 -0.233911 26 V 0.220925 -0.220795 27 V 0.223082 -0.238874 28 V 0.229407 -0.226439 29 V 0.233674 -0.207539 30 V 0.238493 -0.173347 31 V 0.238626 -0.224495 32 V 0.241708 -0.232001 33 V 0.242716 -0.240140 34 V 0.247145 -0.196566 Total kinetic energy from orbitals=-2.114057860245D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C6H10|HNT14|06-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.3866310997,0.3012068432,0.0000607 51|C,0.1488711995,0.2712610531,-0.0000268184|C,0.9177344352,1.60287277 88,0.000112971|C,0.1241228858,2.91773895,-0.0013221617|C,-1.3640083639 ,2.8022102055,-0.0016165374|C,-2.0305718383,1.6477692252,-0.000895571| H,-1.7576234873,-0.2636734393,-0.88328513|H,0.4813263202,-0.3154282955 ,0.8808357608|H,1.59109875,1.6086921762,0.88169329|H,0.4270911441,3.52 18775005,0.8819932982|H,-1.8891870452,3.7580147711,-0.0024442493|H,-3. 1209120387,1.6247457483,-0.0010187544|H,0.4276237734,3.5203478201,-0.8 854886316|H,1.5928052784,1.6078278405,-0.8801689188|H,0.4812547243,-0. 3152676943,-0.8810194718|H,-1.7575668178,-0.2624621533,0.8841928434||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0027784|RMSD=8.878e-009|RMSF=1. 642e-004|Dipole=0.1569495,-0.0906265,0.0000921|PG=C01 [X(C6H10)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 16:31:04 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_PRODUCToptPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3866310997,0.3012068432,0.000060751 C,0,0.1488711995,0.2712610531,-0.0000268184 C,0,0.9177344352,1.6028727788,0.000112971 C,0,0.1241228858,2.91773895,-0.0013221617 C,0,-1.3640083639,2.8022102055,-0.0016165374 C,0,-2.0305718383,1.6477692252,-0.000895571 H,0,-1.7576234873,-0.2636734393,-0.88328513 H,0,0.4813263202,-0.3154282955,0.8808357608 H,0,1.59109875,1.6086921762,0.88169329 H,0,0.4270911441,3.5218775005,0.8819932982 H,0,-1.8891870452,3.7580147711,-0.0024442493 H,0,-3.1209120387,1.6247457483,-0.0010187544 H,0,0.4276237734,3.5203478201,-0.8854886316 H,0,1.5928052784,1.6078278405,-0.8801689188 H,0,0.4812547243,-0.3152676943,-0.8810194718 H,0,-1.7575668178,-0.2624621533,0.8841928434 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4926 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1122 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1122 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5376 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1093 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1093 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5358 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1093 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1093 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4926 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1122 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1122 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3331 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0906 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0906 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.6749 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.8777 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.8816 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.287 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 108.2907 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 105.2308 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8846 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.0529 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.0544 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.9432 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 107.9464 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 105.1401 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.8843 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 107.9465 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 107.9435 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.0538 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 108.0524 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 105.1412 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.6747 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 108.8772 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 108.881 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 108.2874 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 108.291 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 105.2315 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 124.4409 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 114.348 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 121.2111 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 124.4406 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 114.348 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.2114 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0505 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 123.4092 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -123.3138 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 122.932 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -113.7092 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) -0.4322 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -122.8391 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 0.5196 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 113.7966 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0097 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.9874 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -123.1967 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 56.8004 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 123.1853 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -56.8175 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0706 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 123.346 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -123.4828 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -123.4834 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -0.0667 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 113.1044 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 123.3469 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,9) -113.2364 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) -0.0653 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0497 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 122.9312 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -122.8397 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -123.3141 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) -0.4326 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,13) 113.7965 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 123.4082 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -113.7103 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) 0.5188 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -0.0089 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) 179.9884 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -123.1953 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 56.8019 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 123.1855 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) -56.8172 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.0117 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) 179.9914 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) 179.9912 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) -0.0057 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 -1.386631 0.301207 0.000061 2 6 0 0.148871 0.271261 -0.000027 3 6 0 0.917734 1.602873 0.000113 4 6 0 0.124123 2.917739 -0.001322 5 6 0 -1.364008 2.802210 -0.001617 6 6 0 -2.030572 1.647769 -0.000896 7 1 0 -1.757623 -0.263673 -0.883285 8 1 0 0.481326 -0.315428 0.880836 9 1 0 1.591099 1.608692 0.881693 10 1 0 0.427091 3.521878 0.881993 11 1 0 -1.889187 3.758015 -0.002444 12 1 0 -3.120912 1.624746 -0.001019 13 1 0 0.427624 3.520348 -0.885489 14 1 0 1.592805 1.607828 -0.880169 15 1 0 0.481255 -0.315268 -0.881019 16 1 0 -1.757567 -0.262462 0.884193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535794 0.000000 3 C 2.646589 1.537641 0.000000 4 C 3.021361 2.646594 1.535804 0.000000 5 C 2.501106 2.948646 2.577744 1.492609 0.000000 6 C 1.492612 2.577741 2.948648 2.501106 1.333057 7 H 1.112216 2.168184 3.379634 3.800028 3.214330 8 H 2.155288 1.109347 2.155459 3.370336 3.728760 9 H 3.369521 2.155498 1.109341 2.155305 3.307171 10 H 3.800015 3.379626 2.168184 1.112214 2.122905 11 H 3.493149 4.038705 3.538849 2.181624 1.090585 12 H 2.181625 3.538842 4.038706 3.493148 2.114978 13 H 3.799814 3.379099 2.168227 1.112205 2.122945 14 H 3.370327 2.155460 1.109343 2.155288 3.307741 15 H 2.155305 1.109343 2.155498 3.369531 3.727870 16 H 1.112208 2.168228 3.379099 3.799812 3.214306 6 7 8 9 10 6 C 0.000000 7 H 2.122905 0.000000 8 H 3.307753 2.850912 0.000000 9 H 3.727866 4.223132 2.221224 0.000000 10 H 3.214324 4.713765 3.837689 2.239462 0.000000 11 H 2.114977 4.119122 4.795045 4.184934 2.490609 12 H 1.090583 2.490598 4.185459 4.794005 4.119120 13 H 3.214309 4.369683 4.223265 2.851497 1.767483 14 H 3.728750 3.837695 2.834685 1.761863 2.850911 15 H 3.307175 2.239474 1.761855 2.835583 4.223130 16 H 2.122945 1.767478 2.239522 3.835986 4.369664 11 12 13 14 15 11 H 0.000000 12 H 2.463328 0.000000 13 H 2.490756 4.119187 0.000000 14 H 4.185448 4.795031 2.239511 0.000000 15 H 4.794009 4.184932 3.835993 2.221225 0.000000 16 H 4.119185 2.490756 4.713436 4.223263 2.851506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510677 0.099697 -0.000133 2 6 0 0.768841 -1.245049 0.000358 3 6 0 -0.768800 -1.245077 -0.000354 4 6 0 -1.510683 0.099655 0.000127 5 6 0 -0.666549 1.330638 0.000114 6 6 0 0.666508 1.330659 -0.000111 7 1 0 2.185046 0.138982 0.883444 8 1 0 1.111020 -1.826758 -0.880084 9 1 0 -1.110203 -1.825758 -0.881768 10 1 0 -2.185038 0.138910 -0.883459 11 1 0 -1.231698 2.263367 0.000261 12 1 0 1.231630 2.263402 -0.000249 13 1 0 -2.184637 0.138576 0.884023 14 1 0 -1.110963 -1.826779 0.880094 15 1 0 1.110262 -1.825726 0.881770 16 1 0 2.184626 0.138647 -0.884034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941749 4.4656420 2.3994704 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.854766198045 0.188399833147 -0.000250800787 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 1.452898302355 -2.352802227071 0.000675763217 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 -1.452822158782 -2.352854400292 -0.000668764813 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 -2.854777834231 0.188320551813 0.000239671594 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 -1.259595977165 2.514541630621 0.000215238065 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 1.259516917339 2.514581771133 -0.000210567413 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 4.129138799622 0.262637560060 1.669467692613 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 2.099523854189 -3.452071973192 -1.663118471054 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 -2.097979176655 -3.450182203309 -1.666300615034 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 -4.129122999305 0.262501467826 -1.669496217723 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 -2.327572110588 4.277143306082 0.000492870065 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 2.327443230560 4.277209733143 -0.000470154039 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 -4.128364777793 0.261869854043 1.670561831154 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 -2.099415069033 -3.452111630569 1.663137537247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.098090744627 -3.450122992001 1.666304542220 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 4.128344819009 0.262003921811 -1.670582254629 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 145.3809242073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_PRODUCToptPM6.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) = 0.277841765248E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0001 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=2.71D-01 Max=3.49D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.68D-02 Max=2.32D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.37D-03 Max=5.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.59D-04 Max=7.47D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.09D-04 Max=5.48D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.86D-05 Max=1.21D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=2.25D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.79D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.16D-08 Max=1.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.95 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 -- -1.06309 -0.95793 -0.95145 -0.79785 -0.76841 Alpha occ. eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52380 -0.52045 Alpha occ. eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 Alpha occ. eigenvalues -- -0.40052 -0.34290 Alpha virt. eigenvalues -- 0.05768 0.14968 0.15526 0.17291 0.17306 Alpha virt. eigenvalues -- 0.18925 0.19554 0.20799 0.22093 0.22308 Alpha virt. eigenvalues -- 0.22941 0.23367 0.23849 0.23863 0.24171 Alpha virt. eigenvalues -- 0.24272 0.24715 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06309 -0.95793 -0.95145 -0.79785 -0.76841 1 1 C 1S 0.35457 -0.46642 0.01963 0.36970 -0.06024 2 1PX -0.08805 -0.01385 -0.02387 0.13930 -0.00621 3 1PY -0.00777 0.00436 0.18658 0.01873 -0.29591 4 1PZ 0.00002 -0.00002 -0.00002 -0.00002 0.00010 5 2 C 1S 0.36348 -0.23574 -0.37737 -0.19351 0.34719 6 1PX -0.04188 -0.14755 0.06964 0.16669 0.18860 7 1PY 0.06842 -0.07766 0.06974 0.17318 -0.05457 8 1PZ -0.00004 0.00000 0.00003 0.00000 0.00012 9 3 C 1S 0.36348 0.23572 -0.37738 -0.19352 -0.34719 10 1PX 0.04188 -0.14756 -0.06963 -0.16669 0.18860 11 1PY 0.06842 0.07766 0.06973 0.17317 0.05457 12 1PZ 0.00004 0.00000 -0.00003 0.00000 0.00012 13 4 C 1S 0.35457 0.46642 0.01960 0.36971 0.06024 14 1PX 0.08805 -0.01385 0.02387 -0.13930 -0.00621 15 1PY -0.00777 -0.00435 0.18658 0.01873 0.29590 16 1PZ -0.00002 -0.00002 0.00002 0.00002 0.00010 17 5 C 1S 0.35072 0.20001 0.43797 -0.19653 0.28104 18 1PX 0.06228 -0.16200 0.13148 -0.23233 -0.20987 19 1PY -0.08897 -0.07881 0.04967 -0.17551 0.01222 20 1PZ -0.00002 0.00001 -0.00002 0.00003 0.00005 21 6 C 1S 0.35072 -0.19999 0.43798 -0.19653 -0.28104 22 1PX -0.06227 -0.16200 -0.13147 0.23233 -0.20988 23 1PY -0.08897 0.07881 0.04966 -0.17550 -0.01222 24 1PZ 0.00002 0.00001 0.00002 -0.00003 0.00005 25 7 H 1S 0.13730 -0.21470 0.00404 0.21233 -0.03365 26 8 H 1S 0.14550 -0.10982 -0.18002 -0.10911 0.20570 27 9 H 1S 0.14551 0.10980 -0.17999 -0.10909 -0.20571 28 10 H 1S 0.13730 0.21470 0.00403 0.21233 0.03364 29 11 H 1S 0.11436 0.10060 0.18895 -0.10472 0.19901 30 12 H 1S 0.11436 -0.10059 0.18895 -0.10472 -0.19901 31 13 H 1S 0.13730 0.21468 0.00402 0.21232 0.03368 32 14 H 1S 0.14550 0.10982 -0.18003 -0.10912 -0.20570 33 15 H 1S 0.14551 -0.10981 -0.17999 -0.10909 0.20571 34 16 H 1S 0.13730 -0.21468 0.00403 0.21232 -0.03369 6 7 8 9 10 O O O O O Eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52380 -0.52045 1 1 C 1S -0.00876 0.21156 0.00216 0.00002 -0.01072 2 1PX 0.31819 0.21669 0.00229 0.00037 -0.08779 3 1PY 0.01878 -0.06779 -0.00051 -0.00152 0.37887 4 1PZ -0.00004 -0.00342 0.33400 0.47208 0.00193 5 2 C 1S -0.00728 -0.20521 -0.00212 -0.00006 0.01948 6 1PX 0.12705 -0.07305 -0.00094 0.00167 -0.37152 7 1PY -0.24698 0.16345 0.00179 0.00069 -0.13158 8 1PZ 0.00004 -0.00456 0.43234 0.26564 0.00109 9 3 C 1S -0.00729 0.20521 0.00212 -0.00006 0.01948 10 1PX -0.12703 -0.07306 -0.00094 -0.00167 0.37152 11 1PY -0.24697 -0.16346 -0.00178 0.00069 -0.13156 12 1PZ -0.00003 -0.00456 0.43234 -0.26563 -0.00109 13 4 C 1S -0.00875 -0.21156 -0.00216 0.00001 -0.01072 14 1PX -0.31820 0.21668 0.00230 -0.00037 0.08779 15 1PY 0.01877 0.06780 0.00051 -0.00152 0.37888 16 1PZ 0.00004 -0.00341 0.33400 -0.47208 -0.00194 17 5 C 1S 0.00625 0.27080 0.00275 -0.00007 0.01570 18 1PX -0.19928 -0.16982 -0.00169 0.00158 -0.40400 19 1PY 0.37833 0.15033 0.00157 0.00062 -0.14054 20 1PZ 0.00005 -0.00150 0.15485 -0.08941 -0.00032 21 6 C 1S 0.00626 -0.27080 -0.00275 -0.00007 0.01570 22 1PX 0.19928 -0.16980 -0.00169 -0.00158 0.40400 23 1PY 0.37835 -0.15032 -0.00158 0.00061 -0.14053 24 1PZ -0.00004 -0.00150 0.15485 0.08941 0.00031 25 7 H 1S 0.12762 0.18356 0.18218 0.27409 -0.03369 26 8 H 1S 0.11167 -0.16578 -0.23885 -0.15543 -0.02430 27 9 H 1S 0.11149 0.17062 -0.23547 0.15575 -0.02292 28 10 H 1S 0.12762 -0.18355 -0.18219 0.27409 -0.03369 29 11 H 1S 0.28421 0.28179 0.00290 -0.00028 0.07844 30 12 H 1S 0.28422 -0.28178 -0.00291 -0.00028 0.07845 31 13 H 1S 0.12759 -0.18719 0.17838 -0.27392 -0.03601 32 14 H 1S 0.11166 0.16578 0.23886 -0.15542 -0.02430 33 15 H 1S 0.11150 -0.17062 0.23547 0.15576 -0.02292 34 16 H 1S 0.12757 0.18719 -0.17837 -0.27392 -0.03600 11 12 13 14 15 O O O O O Eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 1 1 C 1S 0.01856 0.00004 -0.10229 -0.00625 0.00314 2 1PX -0.11420 -0.00036 0.47163 -0.32581 -0.00245 3 1PY -0.23660 -0.00009 0.02630 -0.00485 -0.40446 4 1PZ -0.00003 0.35188 0.00022 -0.00015 0.00004 5 2 C 1S 0.09761 0.00002 -0.04447 -0.01450 0.00264 6 1PX -0.18338 0.00019 -0.00577 0.45802 0.04490 7 1PY 0.40249 0.00020 -0.28224 0.00786 0.34222 8 1PZ -0.00011 -0.33186 -0.00018 0.00018 0.00002 9 3 C 1S 0.09761 -0.00003 0.04448 -0.01450 -0.00264 10 1PX 0.18337 0.00017 -0.00577 -0.45802 0.04496 11 1PY 0.40245 -0.00023 0.28229 0.00781 -0.34223 12 1PZ 0.00009 -0.33188 -0.00018 -0.00018 0.00006 13 4 C 1S 0.01855 -0.00004 0.10230 -0.00625 -0.00314 14 1PX 0.11414 -0.00037 0.47165 0.32581 -0.00250 15 1PY -0.23658 0.00011 -0.02633 -0.00480 0.40446 16 1PZ 0.00005 0.35188 0.00022 0.00015 0.00002 17 5 C 1S -0.05874 -0.00008 0.04945 0.03624 -0.00913 18 1PX -0.18613 0.00008 -0.01048 -0.29625 -0.01739 19 1PY 0.28668 0.00010 -0.28639 -0.06414 -0.33565 20 1PZ 0.00007 0.30146 0.00019 0.00009 -0.00015 21 6 C 1S -0.05873 0.00008 -0.04946 0.03625 0.00913 22 1PX 0.18612 0.00007 -0.01048 0.29625 -0.01744 23 1PY 0.28665 -0.00012 0.28643 -0.06410 0.33565 24 1PZ -0.00005 0.30145 0.00020 -0.00010 -0.00014 25 7 H 1S -0.04837 0.21273 0.16864 -0.16747 -0.01136 26 8 H 1S -0.15358 0.20541 0.09053 0.10554 -0.13879 27 9 H 1S -0.15330 0.20570 -0.09012 0.10553 0.13846 28 10 H 1S -0.04836 -0.21273 -0.16865 -0.16747 0.01139 29 11 H 1S 0.23127 0.00002 -0.16451 0.11079 -0.25596 30 12 H 1S 0.23125 -0.00003 0.16454 0.11082 0.25594 31 13 H 1S -0.04821 0.21311 -0.16824 -0.16716 0.01132 32 14 H 1S -0.15358 -0.20541 -0.09055 0.10555 0.13880 33 15 H 1S -0.15333 -0.20568 0.09010 0.10551 -0.13850 34 16 H 1S -0.04825 -0.21311 0.16823 -0.16716 -0.01132 16 17 18 19 20 O O V V V Eigenvalues -- -0.40052 -0.34290 0.05768 0.14968 0.15526 1 1 C 1S -0.00004 -0.00001 -0.00002 -0.07629 -0.08354 2 1PX 0.00015 -0.00002 0.00003 0.07888 0.23539 3 1PY 0.00004 -0.00007 -0.00001 0.46760 -0.01302 4 1PZ -0.24619 -0.22374 0.01525 -0.00010 -0.00001 5 2 C 1S -0.00003 0.00001 0.00001 0.11694 -0.13076 6 1PX -0.00013 -0.00004 0.00001 0.12355 0.56076 7 1PY 0.00005 0.00002 0.00002 0.37164 0.04350 8 1PZ 0.44575 0.05375 -0.00468 -0.00012 0.00020 9 3 C 1S -0.00003 -0.00001 0.00001 0.11694 0.13079 10 1PX 0.00013 -0.00004 -0.00001 -0.12367 0.56073 11 1PY 0.00002 -0.00002 0.00002 0.37168 -0.04340 12 1PZ -0.44574 0.05374 0.00468 0.00012 0.00020 13 4 C 1S -0.00004 0.00001 -0.00002 -0.07631 0.08353 14 1PX -0.00015 -0.00002 -0.00003 -0.07896 0.23537 15 1PY 0.00007 0.00007 -0.00001 0.46762 0.01311 16 1PZ 0.24618 -0.22373 -0.01525 0.00010 0.00000 17 5 C 1S -0.00001 0.00000 0.00001 -0.06195 -0.08666 18 1PX 0.00014 0.00010 0.00011 0.07666 0.18463 19 1PY 0.00000 -0.00009 -0.00005 0.21324 0.12029 20 1PZ 0.06033 0.61919 0.69160 0.00000 -0.00002 21 6 C 1S -0.00001 -0.00001 0.00001 -0.06196 0.08665 22 1PX -0.00014 0.00010 -0.00010 -0.07670 0.18462 23 1PY 0.00003 0.00009 -0.00005 0.21326 -0.12025 24 1PZ -0.06034 0.61919 -0.69160 0.00000 -0.00002 25 7 H 1S -0.16546 -0.17412 0.10348 -0.00896 -0.11660 26 8 H 1S -0.30177 -0.03877 0.00268 0.10672 -0.07535 27 9 H 1S 0.30197 -0.03878 -0.00268 0.10653 0.07530 28 10 H 1S -0.16546 0.17412 0.10348 -0.00898 0.11660 29 11 H 1S -0.00007 -0.00005 0.00001 -0.15531 0.09725 30 12 H 1S -0.00005 0.00005 0.00001 -0.15529 -0.09728 31 13 H 1S 0.16565 -0.17415 -0.10349 -0.00898 0.11645 32 14 H 1S -0.30175 0.03877 0.00268 0.10670 0.07537 33 15 H 1S 0.30197 0.03879 -0.00268 0.10654 -0.07528 34 16 H 1S 0.16565 0.17415 -0.10349 -0.00896 -0.11645 21 22 23 24 25 V V V V V Eigenvalues -- 0.17291 0.17306 0.18925 0.19554 0.20799 1 1 C 1S 0.24920 0.07117 -0.14788 -0.00019 0.00000 2 1PX -0.42655 -0.08432 0.30533 0.00051 -0.00010 3 1PY 0.10117 -0.46947 -0.12949 -0.00002 -0.00003 4 1PZ 0.00008 0.00014 -0.00036 0.24351 -0.38746 5 2 C 1S -0.11128 -0.20159 0.22413 0.00038 0.00000 6 1PX -0.06032 -0.07614 -0.32358 -0.00062 0.00013 7 1PY -0.20533 -0.39555 0.18108 0.00058 -0.00010 8 1PZ 0.00011 0.00030 -0.00076 0.36169 -0.23705 9 3 C 1S -0.11336 0.20043 -0.22413 -0.00038 0.00000 10 1PX 0.06111 -0.07552 -0.32358 -0.00062 -0.00013 11 1PY -0.20940 0.39339 -0.18108 -0.00058 -0.00010 12 1PZ -0.00011 0.00030 -0.00076 0.36165 0.23710 13 4 C 1S 0.24993 -0.06859 0.14787 0.00019 0.00000 14 1PX 0.42740 -0.07993 0.30532 0.00050 0.00009 15 1PY 0.09634 0.47045 0.12951 0.00002 -0.00004 16 1PZ -0.00007 0.00014 -0.00036 0.24347 0.38748 17 5 C 1S -0.17912 -0.14482 -0.10064 -0.00007 0.00001 18 1PX 0.14212 0.08624 0.33606 0.00048 -0.00002 19 1PY 0.33340 0.18856 0.14804 0.00012 0.00003 20 1PZ 0.00004 -0.00001 -0.00001 -0.02490 -0.08730 21 6 C 1S -0.18060 0.14297 0.10064 0.00007 0.00001 22 1PX -0.14301 0.08478 0.33606 0.00048 0.00002 23 1PY 0.33532 -0.18513 -0.14803 -0.00012 0.00003 24 1PZ -0.00004 -0.00002 -0.00001 -0.02491 0.08730 25 7 H 1S 0.08363 0.01271 -0.06974 -0.21793 0.32011 26 8 H 1S -0.00594 -0.03489 0.02081 0.32746 -0.20130 27 9 H 1S -0.00634 0.03506 -0.02180 0.32738 0.20138 28 10 H 1S 0.08376 -0.01185 0.06974 0.21789 0.32013 29 11 H 1S -0.08820 -0.00787 0.15722 0.00024 -0.00003 30 12 H 1S -0.08828 0.00697 -0.15722 -0.00024 -0.00003 31 13 H 1S 0.08374 -0.01192 0.07034 -0.21767 -0.32015 32 14 H 1S -0.00630 0.03482 -0.02080 -0.32743 -0.20134 33 15 H 1S -0.00598 -0.03513 0.02180 -0.32742 0.20133 34 16 H 1S 0.08361 0.01278 -0.07034 0.21770 -0.32013 26 27 28 29 30 V V V V V Eigenvalues -- 0.22093 0.22308 0.22941 0.23367 0.23849 1 1 C 1S 0.00002 -0.18057 0.29358 -0.00010 -0.02456 2 1PX 0.00005 -0.14506 0.05096 -0.00007 0.20042 3 1PY 0.00005 0.03098 0.03809 0.00028 -0.01486 4 1PZ 0.39405 -0.00021 0.00000 0.25721 -0.00003 5 2 C 1S 0.00001 -0.16824 -0.02405 0.00003 -0.00920 6 1PX 0.00003 -0.06633 -0.04702 0.00022 -0.03286 7 1PY -0.00022 0.14417 -0.09176 -0.00012 0.11175 8 1PZ -0.26313 0.00028 -0.00002 -0.41774 -0.00004 9 3 C 1S 0.00001 -0.16824 0.02404 0.00002 0.00900 10 1PX 0.00003 0.06633 -0.04702 -0.00022 -0.03276 11 1PY 0.00020 0.14417 0.09176 -0.00011 -0.11163 12 1PZ -0.26309 -0.00031 -0.00002 0.41777 -0.00003 13 4 C 1S 0.00001 -0.18057 -0.29358 -0.00010 0.02412 14 1PX 0.00002 0.14506 0.05096 0.00006 0.20065 15 1PY -0.00006 0.03099 -0.03809 0.00028 0.01462 16 1PZ 0.39404 0.00026 0.00000 -0.25723 -0.00003 17 5 C 1S -0.00002 -0.21366 0.43863 -0.00039 -0.06953 18 1PX -0.00010 0.15559 0.25434 0.00032 -0.34050 19 1PY 0.00001 -0.20411 0.01100 -0.00025 0.39363 20 1PZ -0.03350 -0.00010 -0.00004 0.04932 0.00008 21 6 C 1S 0.00005 -0.21366 -0.43863 -0.00039 0.06990 22 1PX -0.00008 -0.15557 0.25434 -0.00032 -0.34015 23 1PY 0.00001 -0.20410 -0.01099 -0.00024 -0.39350 24 1PZ -0.03350 0.00009 -0.00005 -0.04931 0.00007 25 7 H 1S -0.30723 0.18387 -0.21791 -0.18513 -0.08212 26 8 H 1S -0.20687 0.18173 -0.00090 -0.30676 0.06183 27 9 H 1S -0.20686 0.18108 0.00083 0.30685 -0.06160 28 10 H 1S 0.30720 0.18391 0.21790 -0.18515 0.08248 29 11 H 1S -0.00003 0.38352 -0.21538 0.00059 -0.38574 30 12 H 1S -0.00001 0.38351 0.21538 0.00058 0.38524 31 13 H 1S -0.30729 0.18347 0.21789 0.18537 0.08248 32 14 H 1S 0.20682 0.18175 0.00090 -0.30678 -0.06166 33 15 H 1S 0.20686 0.18111 -0.00082 0.30682 0.06179 34 16 H 1S 0.30727 0.18351 -0.21789 0.18536 -0.08210 31 32 33 34 V V V V Eigenvalues -- 0.23863 0.24171 0.24272 0.24715 1 1 C 1S 0.28635 -0.23223 0.06091 -0.31521 2 1PX 0.14744 -0.11337 -0.00743 -0.17923 3 1PY 0.15152 0.11201 -0.05952 -0.02284 4 1PZ -0.00022 -0.00011 0.00002 0.00006 5 2 C 1S 0.11220 0.33276 -0.40998 -0.05689 6 1PX 0.05352 0.20447 -0.04303 0.07237 7 1PY -0.07277 -0.11358 0.21775 0.09420 8 1PZ 0.00031 0.00029 -0.00014 -0.00002 9 3 C 1S 0.11223 0.33257 0.41013 0.05688 10 1PX -0.05358 -0.20445 -0.04312 0.07238 11 1PY -0.07295 -0.11349 -0.21780 -0.09420 12 1PZ -0.00031 -0.00029 -0.00013 -0.00001 13 4 C 1S 0.28638 -0.23219 -0.06103 0.31523 14 1PX -0.14712 0.11338 -0.00738 -0.17924 15 1PY 0.15154 0.11198 0.05956 0.02283 16 1PZ 0.00022 0.00011 0.00002 0.00006 17 5 C 1S -0.23938 -0.04893 -0.03524 0.26135 18 1PX 0.21888 0.03286 0.04192 0.25270 19 1PY -0.08757 -0.05454 -0.07818 0.20961 20 1PZ -0.00007 -0.00003 -0.00001 -0.00004 21 6 C 1S -0.23926 -0.04895 0.03523 -0.26136 22 1PX -0.21942 -0.03289 0.04191 0.25270 23 1PY -0.08818 -0.05462 0.07816 -0.20960 24 1PZ 0.00007 0.00003 -0.00001 -0.00004 25 7 H 1S -0.24282 0.19609 -0.04410 0.25507 26 8 H 1S -0.09740 -0.28804 0.35596 0.04509 27 9 H 1S -0.09786 -0.28809 -0.35610 -0.04508 28 10 H 1S -0.24268 0.19607 0.04420 -0.25509 29 11 H 1S 0.31989 0.07779 0.09344 -0.20082 30 12 H 1S 0.32049 0.07787 -0.09342 0.20083 31 13 H 1S -0.24291 0.19593 0.04419 -0.25512 32 14 H 1S -0.09751 -0.28788 -0.35609 -0.04508 33 15 H 1S -0.09775 -0.28826 0.35598 0.04508 34 16 H 1S -0.24305 0.19596 -0.04409 0.25511 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07955 2 1PX 0.04463 1.05102 3 1PY -0.00654 0.00127 0.98316 4 1PZ -0.00001 0.00002 0.00003 1.13783 5 2 C 1S 0.20373 -0.24948 -0.36946 0.00013 1.08472 6 1PX 0.17496 -0.09559 -0.30116 0.00012 0.01835 7 1PY 0.40938 -0.39247 -0.55029 0.00021 -0.03457 8 1PZ -0.00016 0.00015 0.00025 0.06256 0.00003 9 3 C 1S 0.00303 0.00788 -0.00110 0.00001 0.20386 10 1PX -0.00403 0.02443 0.02188 0.00001 0.44419 11 1PY -0.00680 -0.00393 0.01418 -0.00001 0.04836 12 1PZ 0.00001 0.00001 -0.00001 -0.00010 0.00021 13 4 C 1S -0.02610 0.02692 0.00350 -0.00001 0.00303 14 1PX -0.02692 0.02754 0.00072 0.00000 -0.00788 15 1PY 0.00350 -0.00072 -0.04266 0.00001 -0.00110 16 1PZ 0.00000 0.00000 -0.00001 0.00395 -0.00001 17 5 C 1S 0.00149 0.00863 -0.00112 0.00000 -0.02627 18 1PX -0.00694 0.02138 -0.02394 -0.00001 -0.00343 19 1PY 0.00906 0.00485 0.01417 0.00000 0.02024 20 1PZ 0.00000 -0.00002 0.00000 -0.07559 -0.00001 21 6 C 1S 0.23350 -0.30144 0.38150 0.00001 0.00320 22 1PX 0.22011 -0.17400 0.34265 0.00001 0.00580 23 1PY -0.37523 0.40749 -0.44210 -0.00001 0.00496 24 1PZ -0.00001 0.00004 -0.00002 0.15265 0.00000 25 7 H 1S 0.50155 0.48798 0.02128 0.68831 -0.00650 26 8 H 1S -0.00589 0.00748 0.00138 0.00529 0.50318 27 9 H 1S 0.01983 -0.01945 -0.03260 0.00185 -0.00658 28 10 H 1S 0.00509 -0.00349 -0.00079 -0.00797 0.02010 29 11 H 1S 0.04509 -0.05330 0.06771 0.00000 0.01029 30 12 H 1S -0.02187 0.02081 -0.01885 -0.00001 0.03352 31 13 H 1S 0.00509 -0.00349 -0.00078 0.00798 0.02006 32 14 H 1S 0.01990 -0.01951 -0.03269 -0.00184 -0.00660 33 15 H 1S -0.00589 0.00747 0.00139 -0.00530 0.50318 34 16 H 1S 0.50156 0.48764 0.02102 -0.68855 -0.00649 6 7 8 9 10 6 1PX 0.99339 7 1PY -0.03125 1.02481 8 1PZ -0.00004 0.00005 1.13844 9 3 C 1S -0.44419 0.04835 -0.00021 1.08472 10 1PX -0.73446 0.05615 -0.00039 -0.01835 0.99339 11 1PY -0.05617 0.09474 -0.00001 -0.03457 0.03125 12 1PZ -0.00039 0.00001 0.06142 -0.00003 -0.00004 13 4 C 1S 0.00403 -0.00680 -0.00001 0.20372 -0.17497 14 1PX 0.02443 0.00393 0.00001 0.24949 -0.09561 15 1PY -0.02188 0.01418 0.00001 -0.36944 0.30117 16 1PZ 0.00001 0.00001 -0.00010 -0.00012 0.00012 17 5 C 1S 0.01680 -0.02029 0.00002 0.00320 -0.00475 18 1PX -0.02591 -0.01678 0.00000 -0.00580 0.00993 19 1PY -0.02841 0.00582 -0.00002 0.00496 -0.01350 20 1PZ -0.00001 -0.00001 0.00667 0.00000 -0.00002 21 6 C 1S 0.00475 -0.00555 -0.00001 -0.02627 -0.01680 22 1PX 0.00993 -0.01013 -0.00001 0.00343 -0.02591 23 1PY 0.01349 0.02180 0.00000 0.02024 0.02841 24 1PZ -0.00002 0.00000 -0.00590 0.00001 -0.00001 25 7 H 1S 0.00322 -0.00770 -0.00615 0.02010 0.03804 26 8 H 1S 0.24660 -0.42043 -0.69711 -0.00660 -0.00413 27 9 H 1S 0.00414 -0.00746 0.00610 0.50319 -0.24599 28 10 H 1S -0.03804 0.00276 0.00210 -0.00650 -0.00322 29 11 H 1S -0.00446 0.00507 -0.00001 0.03352 -0.02933 30 12 H 1S 0.02933 0.06011 -0.00002 0.01029 0.00446 31 13 H 1S -0.03796 0.00276 -0.00214 -0.00649 -0.00320 32 14 H 1S 0.00413 -0.00749 -0.00607 0.50319 -0.24659 33 15 H 1S 0.24600 -0.41960 0.69782 -0.00658 -0.00414 34 16 H 1S 0.00320 -0.00769 0.00617 0.02006 0.03796 11 12 13 14 15 11 1PY 1.02482 12 1PZ -0.00005 1.13844 13 4 C 1S 0.40937 0.00016 1.07955 14 1PX 0.39248 0.00015 -0.04463 1.05102 15 1PY -0.55027 -0.00024 -0.00654 -0.00127 0.98316 16 1PZ -0.00021 0.06256 0.00001 0.00002 -0.00003 17 5 C 1S -0.00555 0.00001 0.23351 0.30143 0.38151 18 1PX 0.01013 -0.00001 -0.22010 -0.17398 -0.34264 19 1PY 0.02180 0.00000 -0.37523 -0.40748 -0.44212 20 1PZ 0.00000 -0.00590 0.00001 0.00003 0.00002 21 6 C 1S -0.02029 -0.00002 0.00149 -0.00863 -0.00112 22 1PX 0.01678 0.00000 0.00694 0.02138 0.02394 23 1PY 0.00583 0.00002 0.00906 -0.00485 0.01417 24 1PZ 0.00001 0.00667 0.00000 -0.00002 0.00000 25 7 H 1S 0.00276 -0.00210 0.00509 0.00349 -0.00079 26 8 H 1S -0.00749 0.00607 0.01990 0.01951 -0.03269 27 9 H 1S -0.41961 -0.69782 -0.00589 -0.00747 0.00139 28 10 H 1S -0.00770 0.00615 0.50155 -0.48797 0.02126 29 11 H 1S 0.06011 0.00002 -0.02187 -0.02081 -0.01885 30 12 H 1S 0.00507 0.00001 0.04509 0.05330 0.06771 31 13 H 1S -0.00769 -0.00617 0.50156 -0.48765 0.02100 32 14 H 1S -0.42043 0.69711 -0.00589 -0.00748 0.00138 33 15 H 1S -0.00746 -0.00609 0.01983 0.01945 -0.03260 34 16 H 1S 0.00276 0.00214 0.00509 0.00349 -0.00078 16 17 18 19 20 16 1PZ 1.13783 17 5 C 1S 0.00000 1.10669 18 1PX 0.00001 -0.04008 1.00005 19 1PY 0.00000 0.04665 -0.03539 1.02802 20 1PZ 0.15265 0.00001 0.00000 0.00000 1.01978 21 6 C 1S 0.00000 0.32728 0.51084 -0.02248 -0.00009 22 1PX -0.00001 -0.51084 -0.60188 0.00946 0.00026 23 1PY 0.00000 -0.02250 -0.00948 0.13343 0.00004 24 1PZ -0.07559 0.00009 0.00026 -0.00005 0.97325 25 7 H 1S 0.00797 0.02291 0.03149 0.00145 -0.10041 26 8 H 1S 0.00184 0.00566 -0.00002 -0.00283 -0.00615 27 9 H 1S 0.00530 0.02152 -0.01859 -0.02897 0.01105 28 10 H 1S -0.68831 -0.00205 -0.00368 0.00167 -0.03754 29 11 H 1S 0.00001 0.56689 -0.41529 0.68636 0.00009 30 12 H 1S 0.00000 -0.01935 -0.01634 0.00677 0.00000 31 13 H 1S 0.68854 -0.00205 -0.00367 0.00167 0.03754 32 14 H 1S -0.00528 0.02156 -0.01863 -0.02903 -0.01105 33 15 H 1S -0.00185 0.00565 -0.00001 -0.00283 0.00616 34 16 H 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33 15 H 1S 0.01576 0.03694 -0.00187 0.00646 -0.00598 34 16 H 1S -0.02389 -0.00353 0.01470 -0.00562 -0.00216 31 32 33 34 31 13 H 1S 0.86502 32 14 H 1S -0.02389 0.87710 33 15 H 1S -0.00353 -0.02441 0.87710 34 16 H 1S -0.00799 -0.00188 0.03654 0.86502 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07955 2 1PX 0.00000 1.05102 3 1PY 0.00000 0.00000 0.98316 4 1PZ 0.00000 0.00000 0.00000 1.13783 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08472 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 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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 1.10669 22 1PX 0.00000 1.00005 23 1PY 0.00000 0.00000 1.02802 24 1PZ 0.00000 0.00000 0.00000 1.01978 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86503 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 0.87710 27 9 H 1S 0.00000 0.87710 28 10 H 1S 0.00000 0.00000 0.86502 29 11 H 1S 0.00000 0.00000 0.00000 0.86830 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86830 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 0.86502 32 14 H 1S 0.00000 0.87710 33 15 H 1S 0.00000 0.00000 0.87710 34 16 H 1S 0.00000 0.00000 0.00000 0.86502 Gross orbital populations: 1 1 1 C 1S 1.07955 2 1PX 1.05102 3 1PY 0.98316 4 1PZ 1.13783 5 2 C 1S 1.08472 6 1PX 0.99339 7 1PY 1.02481 8 1PZ 1.13844 9 3 C 1S 1.08472 10 1PX 0.99339 11 1PY 1.02482 12 1PZ 1.13844 13 4 C 1S 1.07955 14 1PX 1.05102 15 1PY 0.98316 16 1PZ 1.13783 17 5 C 1S 1.10669 18 1PX 1.00005 19 1PY 1.02802 20 1PZ 1.01978 21 6 C 1S 1.10669 22 1PX 1.00005 23 1PY 1.02802 24 1PZ 1.01978 25 7 H 1S 0.86503 26 8 H 1S 0.87710 27 9 H 1S 0.87710 28 10 H 1S 0.86502 29 11 H 1S 0.86830 30 12 H 1S 0.86830 31 13 H 1S 0.86502 32 14 H 1S 0.87710 33 15 H 1S 0.87710 34 16 H 1S 0.86502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251547 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.241367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241367 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.251547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154541 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154541 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 0.865025 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877103 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877095 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865025 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868299 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 0.865022 0.000000 0.000000 0.000000 14 H 0.000000 0.877103 0.000000 0.000000 15 H 0.000000 0.000000 0.877095 0.000000 16 H 0.000000 0.000000 0.000000 0.865022 Mulliken charges: 1 1 C -0.251547 2 C -0.241367 3 C -0.241367 4 C -0.251547 5 C -0.154541 6 C -0.154541 7 H 0.134975 8 H 0.122897 9 H 0.122905 10 H 0.134975 11 H 0.131701 12 H 0.131701 13 H 0.134978 14 H 0.122897 15 H 0.122905 16 H 0.134978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018406 2 C 0.004434 3 C 0.004435 4 C 0.018405 5 C -0.022840 6 C -0.022840 APT charges: 1 1 C -0.295072 2 C -0.212201 3 C -0.212199 4 C -0.295073 5 C -0.121432 6 C -0.121432 7 H 0.133335 8 H 0.111543 9 H 0.111539 10 H 0.133336 11 H 0.138938 12 H 0.138939 13 H 0.133337 14 H 0.111543 15 H 0.111539 16 H 0.133337 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028400 2 C 0.010881 3 C 0.010883 4 C -0.028400 5 C 0.017506 6 C 0.017507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4607 Z= 0.0000 Tot= 0.4607 N-N= 1.453809242073D+02 E-N=-2.488574735411D+02 KE=-2.114057860550D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063089 -1.092543 2 O -0.957926 -0.985599 3 O -0.951445 -0.970267 4 O -0.797855 -0.804523 5 O -0.768412 -0.779654 6 O -0.609449 -0.603118 7 O -0.599359 -0.638879 8 O -0.594967 -0.606856 9 O -0.523804 -0.546395 10 O -0.520455 -0.465221 11 O -0.481977 -0.480374 12 O -0.474289 -0.496413 13 O -0.468103 -0.468439 14 O -0.419054 -0.411123 15 O -0.405511 -0.406078 16 O -0.400522 -0.444304 17 O -0.342900 -0.370505 18 V 0.057685 -0.250555 19 V 0.149678 -0.187552 20 V 0.155260 -0.188396 21 V 0.172914 -0.189747 22 V 0.173064 -0.170284 23 V 0.189248 -0.176051 24 V 0.195537 -0.251074 25 V 0.207993 -0.233911 26 V 0.220925 -0.220795 27 V 0.223082 -0.238874 28 V 0.229407 -0.226439 29 V 0.233674 -0.207539 30 V 0.238493 -0.173347 31 V 0.238626 -0.224495 32 V 0.241708 -0.232001 33 V 0.242716 -0.240140 34 V 0.247145 -0.196566 Total kinetic energy from orbitals=-2.114057860550D+01 Exact polarizability: 60.852 0.000 39.663 -0.005 0.000 28.333 Approx polarizability: 42.698 0.000 26.120 -0.004 0.000 19.773 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 --- -195.3637 -120.1803 -6.4401 -5.7539 -5.3561 -0.0011 Low frequencies --- 0.0311 0.1184 316.2399 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.4638041 1.5276082 7.6778120 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 -- -195.3637 -120.1800 316.2395 Red. masses -- 1.5278 1.6812 1.9672 Frc consts -- 0.0344 0.0143 0.1159 IR Inten -- 0.0000 0.6528 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.14 0.00 0.00 0.03 2 6 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 0.03 3 6 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.03 4 6 0.00 0.00 0.06 0.00 0.00 0.14 0.00 0.00 -0.03 5 6 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.21 6 6 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.21 7 1 0.14 0.05 -0.17 -0.24 0.01 0.33 -0.24 0.11 0.21 8 1 0.15 -0.22 0.34 -0.01 0.13 -0.15 0.03 -0.02 0.05 9 1 0.15 0.22 -0.34 0.01 0.13 -0.15 0.03 0.02 -0.05 10 1 -0.14 0.05 0.17 -0.24 -0.01 0.33 0.24 0.11 -0.21 11 1 0.00 0.00 0.03 0.00 0.00 -0.24 0.00 0.00 0.47 12 1 0.00 0.00 -0.03 0.00 0.00 -0.24 0.00 0.00 -0.47 13 1 0.14 -0.05 0.17 0.24 0.01 0.32 -0.24 -0.11 -0.21 14 1 -0.15 -0.22 -0.34 -0.01 -0.13 -0.15 -0.03 -0.02 -0.05 15 1 -0.15 0.22 0.34 0.01 -0.13 -0.15 -0.03 0.02 0.05 16 1 -0.14 -0.05 -0.17 0.24 -0.01 0.32 0.24 -0.11 0.21 4 5 6 A A A Frequencies -- 485.7287 505.6068 686.4383 Red. masses -- 5.2846 5.5318 1.0765 Frc consts -- 0.7346 0.8332 0.2989 IR Inten -- 0.0160 0.4543 97.7868 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.01 0.00 -0.05 -0.15 0.00 0.00 0.00 0.04 2 6 0.04 0.20 0.00 0.23 -0.23 0.00 0.00 0.00 0.04 3 6 -0.04 0.20 0.00 0.23 0.23 0.00 0.00 0.00 0.04 4 6 -0.32 0.01 0.00 -0.05 0.15 0.00 0.00 0.00 0.04 5 6 -0.01 -0.23 0.00 -0.19 0.20 0.00 0.00 0.00 0.01 6 6 0.01 -0.23 0.00 -0.19 -0.20 0.00 0.00 0.00 0.01 7 1 0.32 0.03 -0.01 -0.06 0.01 0.00 0.24 0.01 -0.17 8 1 -0.08 0.14 -0.01 0.17 -0.28 0.02 -0.14 0.23 -0.19 9 1 0.08 0.14 -0.01 0.18 0.28 -0.02 0.14 0.24 -0.19 10 1 -0.32 0.03 0.01 -0.06 -0.01 0.00 0.24 -0.01 -0.17 11 1 0.17 -0.11 0.00 -0.05 0.27 0.00 0.00 0.00 -0.31 12 1 -0.17 -0.11 0.00 -0.05 -0.27 0.00 0.00 0.00 -0.31 13 1 -0.32 0.03 -0.01 -0.06 -0.01 0.00 -0.24 0.01 -0.17 14 1 0.08 0.14 0.01 0.17 0.28 0.02 -0.14 -0.23 -0.19 15 1 -0.08 0.14 0.01 0.18 -0.28 -0.02 0.14 -0.24 -0.19 16 1 0.32 0.03 0.01 -0.06 0.01 0.00 -0.24 -0.01 -0.17 7 8 9 A A A Frequencies -- 762.5030 780.1065 819.7180 Red. masses -- 1.1936 1.2851 4.9398 Frc consts -- 0.4089 0.4608 1.9557 IR Inten -- 7.7761 0.0000 0.8672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.09 0.22 -0.01 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 -0.06 -0.09 0.18 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.06 -0.09 -0.18 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.09 0.22 0.01 0.00 5 6 0.00 0.00 0.05 0.00 0.00 -0.03 -0.14 0.27 0.00 6 6 0.00 0.00 0.05 0.00 0.00 0.03 -0.14 -0.27 0.00 7 1 0.08 -0.11 -0.03 -0.31 -0.07 0.18 0.25 0.04 -0.03 8 1 0.19 -0.19 0.16 0.02 -0.24 0.13 -0.11 0.21 -0.03 9 1 -0.19 -0.19 0.16 0.02 0.24 -0.13 -0.11 -0.20 0.03 10 1 0.08 0.11 -0.03 0.31 -0.07 -0.18 0.25 -0.04 -0.03 11 1 0.00 0.00 -0.51 0.00 0.00 -0.26 -0.05 0.28 0.00 12 1 0.00 0.00 -0.51 0.00 0.00 0.26 -0.05 -0.28 0.00 13 1 -0.08 -0.11 -0.03 -0.31 0.07 -0.18 0.25 -0.04 0.03 14 1 0.19 0.19 0.16 -0.02 -0.24 -0.13 -0.11 -0.21 -0.03 15 1 -0.19 0.19 0.16 -0.02 0.24 0.13 -0.11 0.20 0.03 16 1 -0.08 0.11 -0.03 0.31 0.07 0.18 0.25 0.04 0.03 10 11 12 A A A Frequencies -- 923.2164 947.3680 948.5525 Red. masses -- 4.7003 1.6171 1.3270 Frc consts -- 2.3604 0.8551 0.7035 IR Inten -- 2.7030 1.3893 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.09 0.00 0.00 0.00 0.13 0.00 0.00 0.02 2 6 -0.19 0.25 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 3 6 0.19 0.25 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 4 6 0.21 -0.09 0.00 0.00 0.00 0.13 0.00 0.00 -0.02 5 6 0.02 -0.13 0.00 0.00 0.00 -0.09 0.00 0.00 -0.10 6 6 -0.02 -0.13 0.00 0.00 0.00 -0.09 0.00 0.00 0.10 7 1 -0.19 -0.19 0.02 0.29 0.03 -0.14 0.02 -0.15 0.01 8 1 -0.21 0.17 -0.01 0.23 -0.01 0.06 0.03 -0.15 0.07 9 1 0.21 0.17 -0.01 -0.23 -0.01 0.06 0.03 0.15 -0.07 10 1 0.19 -0.19 -0.02 0.29 -0.03 -0.14 -0.02 -0.15 -0.01 11 1 -0.06 -0.18 0.00 0.00 0.00 0.39 0.00 0.00 0.62 12 1 0.06 -0.18 0.00 0.00 0.00 0.39 0.00 0.00 -0.62 13 1 0.19 -0.19 0.02 -0.29 0.03 -0.14 0.02 0.15 -0.01 14 1 0.21 0.17 0.01 0.23 0.01 0.06 -0.03 -0.15 -0.07 15 1 -0.21 0.17 0.01 -0.23 0.01 0.06 -0.03 0.15 0.07 16 1 -0.19 -0.19 -0.02 -0.29 -0.03 -0.14 -0.02 0.15 0.01 13 14 15 A A A Frequencies -- 1002.4867 1041.7267 1051.6818 Red. masses -- 2.3134 2.2959 2.0826 Frc consts -- 1.3698 1.4680 1.3571 IR Inten -- 20.0538 11.2151 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 0.00 0.11 -0.11 0.00 0.00 0.00 0.13 2 6 -0.05 -0.13 0.00 -0.09 0.02 0.00 0.00 0.00 -0.14 3 6 -0.05 0.13 0.00 0.09 0.02 0.00 0.00 0.00 0.14 4 6 0.16 -0.03 0.00 -0.11 -0.11 0.00 0.00 0.00 -0.13 5 6 -0.07 -0.09 0.00 -0.05 0.16 0.00 0.00 0.00 0.12 6 6 -0.07 0.09 0.00 0.05 0.16 0.00 0.00 0.00 -0.12 7 1 0.12 0.00 -0.01 0.13 -0.36 -0.03 0.24 -0.18 -0.10 8 1 -0.23 -0.20 0.00 -0.18 -0.09 0.01 0.12 -0.26 0.12 9 1 -0.23 0.20 0.00 0.18 -0.09 0.01 0.12 0.26 -0.12 10 1 0.12 0.00 -0.01 -0.13 -0.36 0.03 -0.24 -0.18 0.10 11 1 -0.39 -0.27 0.00 -0.26 0.01 0.00 0.00 0.00 -0.24 12 1 -0.39 0.27 0.00 0.26 0.01 0.00 0.00 0.00 0.24 13 1 0.12 0.00 0.01 -0.13 -0.36 -0.03 0.24 0.18 0.10 14 1 -0.23 0.20 0.00 0.18 -0.09 -0.01 -0.12 -0.26 -0.12 15 1 -0.23 -0.20 0.00 -0.18 -0.09 -0.01 -0.12 0.26 0.12 16 1 0.12 0.00 0.01 0.13 -0.36 0.03 -0.24 0.18 -0.10 16 17 18 A A A Frequencies -- 1149.2453 1152.5160 1185.7260 Red. masses -- 1.0547 1.0586 1.3834 Frc consts -- 0.8208 0.8285 1.1460 IR Inten -- 0.0073 0.0000 1.7531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.02 0.06 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.11 -0.04 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.11 -0.04 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.06 0.00 5 6 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 -0.01 0.00 6 6 0.00 0.00 0.04 0.00 0.00 0.02 0.00 -0.01 0.00 7 1 -0.02 0.47 -0.01 0.04 0.36 -0.01 -0.01 -0.19 0.02 8 1 0.13 0.06 0.00 -0.27 -0.21 0.02 0.04 0.00 0.02 9 1 -0.13 0.06 0.00 -0.27 0.21 -0.02 -0.04 0.00 0.02 10 1 -0.02 -0.47 -0.01 -0.04 0.36 0.01 0.01 -0.19 -0.02 11 1 0.00 0.00 -0.08 0.00 0.00 0.01 0.54 0.33 0.00 12 1 0.00 0.00 -0.08 0.00 0.00 -0.01 -0.54 0.33 0.00 13 1 0.02 0.47 -0.01 0.04 -0.36 0.01 0.01 -0.19 0.02 14 1 0.13 -0.06 0.00 0.27 -0.21 -0.02 -0.04 0.00 -0.02 15 1 -0.13 -0.06 0.00 0.27 0.21 0.02 0.04 0.00 -0.02 16 1 0.02 -0.47 -0.01 -0.04 -0.36 -0.01 -0.01 -0.19 -0.02 19 20 21 A A A Frequencies -- 1190.3228 1191.6311 1204.9568 Red. masses -- 1.1463 1.1124 1.2352 Frc consts -- 0.9569 0.9307 1.0567 IR Inten -- 0.0000 0.0001 1.3944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.07 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 0.05 -0.02 -0.06 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.05 -0.02 0.06 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 -0.07 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 0.03 0.00 6 6 0.00 0.00 0.03 0.00 0.00 0.00 0.03 -0.03 0.00 7 1 -0.01 0.30 -0.02 -0.07 -0.14 0.02 -0.08 0.38 0.05 8 1 0.38 0.10 0.02 0.37 0.29 -0.01 -0.16 -0.04 -0.05 9 1 0.38 -0.10 -0.02 -0.37 0.29 -0.01 -0.16 0.04 0.05 10 1 0.01 0.30 0.02 -0.07 0.14 0.02 -0.08 -0.38 0.05 11 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.29 0.18 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.29 -0.18 0.00 13 1 -0.01 -0.30 0.02 0.07 -0.14 0.02 -0.08 -0.38 -0.05 14 1 -0.38 0.10 -0.02 0.37 -0.29 -0.01 -0.16 0.04 -0.05 15 1 -0.38 -0.10 0.02 -0.37 -0.29 -0.01 -0.16 -0.04 0.05 16 1 0.01 -0.30 -0.02 0.07 0.14 0.02 -0.08 0.38 -0.05 22 23 24 A A A Frequencies -- 1243.5347 1255.3184 1263.0497 Red. masses -- 1.0669 1.1253 1.1228 Frc consts -- 0.9721 1.0448 1.0554 IR Inten -- 0.0361 34.5568 1.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.06 -0.01 0.00 0.05 0.03 0.00 2 6 0.00 0.02 0.00 -0.01 0.03 0.00 -0.04 0.00 0.00 3 6 0.00 0.02 0.00 -0.01 -0.03 0.00 0.04 0.00 0.00 4 6 -0.04 -0.02 0.00 0.06 0.01 0.00 -0.05 0.03 0.00 5 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.25 0.16 0.21 -0.35 -0.03 0.30 -0.24 -0.12 0.22 8 1 -0.23 -0.23 0.07 0.09 -0.11 0.13 0.29 0.09 0.06 9 1 0.23 -0.23 0.07 0.09 0.11 -0.13 -0.29 0.09 0.06 10 1 0.25 0.16 -0.21 -0.35 0.03 0.30 0.24 -0.12 -0.22 11 1 0.10 0.06 0.00 -0.03 -0.01 0.00 -0.21 -0.14 0.00 12 1 -0.10 0.06 0.00 -0.03 0.01 0.00 0.21 -0.14 0.00 13 1 0.25 0.16 0.20 -0.35 0.03 -0.30 0.24 -0.12 0.22 14 1 0.23 -0.23 -0.07 0.09 0.11 0.13 -0.29 0.09 -0.06 15 1 -0.23 -0.23 -0.07 0.09 -0.11 -0.13 0.29 0.09 -0.06 16 1 -0.25 0.16 -0.20 -0.35 -0.03 -0.30 -0.24 -0.12 -0.22 25 26 27 A A A Frequencies -- 1270.8614 1280.2734 1307.7903 Red. masses -- 1.0817 1.0836 2.3684 Frc consts -- 1.0293 1.0465 2.3866 IR Inten -- 29.2233 23.1433 3.4526 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.04 -0.07 0.00 2 6 0.04 -0.04 0.00 -0.02 0.05 0.00 0.21 0.09 0.00 3 6 0.04 0.04 0.00 0.02 0.05 0.00 -0.21 0.09 0.00 4 6 0.02 0.01 0.00 0.02 0.00 0.00 0.04 -0.07 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 7 1 -0.14 -0.10 0.12 0.12 0.03 -0.10 -0.12 -0.34 0.09 8 1 -0.13 0.32 -0.29 0.21 -0.30 0.30 0.10 0.00 0.04 9 1 -0.13 -0.32 0.29 -0.21 -0.30 0.30 -0.10 0.00 0.04 10 1 -0.14 0.10 0.12 -0.12 0.03 0.10 0.12 -0.34 -0.09 11 1 -0.06 -0.03 0.00 -0.01 -0.01 0.00 0.30 0.21 0.00 12 1 -0.06 0.03 0.00 0.01 -0.01 0.00 -0.30 0.21 0.00 13 1 -0.14 0.10 -0.12 -0.12 0.03 -0.10 0.12 -0.34 0.09 14 1 -0.13 -0.32 -0.29 -0.21 -0.30 -0.30 -0.10 0.00 -0.04 15 1 -0.13 0.32 0.29 0.21 -0.30 -0.30 0.10 0.00 -0.04 16 1 -0.14 -0.10 -0.12 0.12 0.03 0.10 -0.12 -0.34 -0.09 28 29 30 A A A Frequencies -- 1324.6114 1342.8660 1367.7740 Red. masses -- 2.0601 1.5094 1.7743 Frc consts -- 2.1297 1.6037 1.9557 IR Inten -- 6.7788 7.5852 26.5784 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 0.00 -0.02 0.01 0.00 -0.02 0.17 0.00 2 6 -0.06 -0.10 0.00 -0.07 -0.06 0.00 0.04 -0.02 0.00 3 6 -0.06 0.10 0.00 -0.07 0.06 0.00 -0.04 -0.02 0.00 4 6 0.02 -0.18 0.00 -0.02 -0.01 0.00 0.02 0.17 0.00 5 6 -0.02 0.03 0.00 0.08 0.09 0.00 0.01 -0.05 0.00 6 6 -0.02 -0.03 0.00 0.08 -0.09 0.00 -0.01 -0.05 0.00 7 1 0.03 -0.35 0.00 -0.01 0.19 -0.01 0.01 -0.31 0.00 8 1 0.22 0.04 0.04 0.27 0.13 0.02 -0.24 -0.19 0.03 9 1 0.22 -0.04 -0.04 0.27 -0.13 -0.01 0.24 -0.19 0.03 10 1 0.03 0.35 0.00 -0.01 -0.19 -0.01 -0.01 -0.31 0.00 11 1 0.26 0.18 0.00 -0.41 -0.24 0.00 -0.22 -0.18 0.00 12 1 0.26 -0.18 0.00 -0.41 0.24 0.00 0.22 -0.18 0.00 13 1 0.03 0.35 0.00 -0.01 -0.19 0.01 -0.01 -0.31 0.00 14 1 0.22 -0.04 0.04 0.27 -0.13 0.02 0.24 -0.19 -0.03 15 1 0.22 0.04 -0.04 0.27 0.13 -0.01 -0.24 -0.19 -0.03 16 1 0.03 -0.35 0.00 -0.01 0.19 0.01 0.01 -0.31 0.00 31 32 33 A A A Frequencies -- 1380.2180 1827.6163 2643.8286 Red. masses -- 1.9616 9.3343 1.0742 Frc consts -- 2.2016 18.3697 4.4240 IR Inten -- 1.2576 1.0037 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 0.00 0.06 -0.04 0.00 0.00 0.00 -0.03 2 6 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.05 3 6 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 0.06 0.11 0.00 -0.06 -0.04 0.00 0.00 0.00 0.03 5 6 -0.08 -0.12 0.00 0.61 0.08 0.00 0.00 0.00 0.00 6 6 -0.08 0.12 0.00 -0.61 0.08 0.00 0.00 0.00 0.00 7 1 0.03 0.16 -0.01 0.03 -0.15 -0.07 0.18 0.01 0.21 8 1 0.32 0.21 -0.01 0.02 0.02 0.00 0.13 -0.23 -0.32 9 1 0.32 -0.21 0.01 -0.02 0.02 0.00 0.13 0.23 0.32 10 1 0.03 -0.16 -0.01 -0.03 -0.15 0.07 -0.18 0.01 -0.21 11 1 0.29 0.15 0.00 0.10 -0.22 0.00 0.00 0.00 0.00 12 1 0.29 -0.15 0.00 -0.10 -0.22 0.00 0.00 0.00 0.00 13 1 0.03 -0.16 0.01 -0.03 -0.15 -0.07 0.18 -0.01 -0.21 14 1 0.32 -0.21 -0.01 -0.02 0.02 0.00 -0.13 -0.23 0.32 15 1 0.32 0.21 0.01 0.02 0.02 0.00 -0.13 0.23 -0.32 16 1 0.03 0.16 0.01 0.03 -0.15 0.07 -0.18 -0.01 0.21 34 35 36 A A A Frequencies -- 2654.1455 2668.8913 2682.9383 Red. masses -- 1.0794 1.0868 1.0942 Frc consts -- 4.4800 4.5609 4.6404 IR Inten -- 15.2047 0.0000 111.4748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.03 2 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.05 3 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.05 4 6 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.28 0.01 0.33 0.27 0.01 0.31 -0.16 -0.01 -0.18 8 1 0.08 -0.13 -0.19 -0.09 0.16 0.21 0.14 -0.24 -0.33 9 1 -0.08 -0.13 -0.19 -0.09 -0.16 -0.21 -0.14 -0.24 -0.33 10 1 0.28 -0.01 0.33 -0.27 0.01 -0.31 -0.16 0.01 -0.18 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.28 0.01 0.33 0.27 -0.01 -0.31 0.16 -0.01 -0.18 14 1 0.08 0.13 -0.19 0.09 0.16 -0.21 0.14 0.24 -0.33 15 1 -0.08 0.13 -0.19 0.09 -0.16 0.21 -0.14 0.24 -0.33 16 1 -0.28 -0.01 0.33 -0.27 -0.01 0.31 0.16 0.01 -0.18 37 38 39 A A A Frequencies -- 2730.3678 2732.1990 2733.5784 Red. masses -- 1.0526 1.0505 1.0474 Frc consts -- 4.6233 4.6204 4.6115 IR Inten -- 16.0200 1.1897 43.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 2 6 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 0.03 0.00 3 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 -0.03 0.00 4 6 0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.25 -0.01 -0.34 0.27 0.01 0.37 0.15 0.01 0.21 8 1 0.08 -0.13 -0.21 -0.05 0.09 0.15 0.13 -0.22 -0.35 9 1 0.08 0.13 0.21 0.05 0.09 0.15 0.13 0.22 0.35 10 1 -0.25 0.01 -0.34 -0.27 0.01 -0.37 0.15 -0.01 0.21 11 1 0.05 -0.08 0.00 0.05 -0.08 0.00 -0.01 0.02 0.00 12 1 0.05 0.08 0.00 -0.05 -0.08 0.00 -0.01 -0.02 0.00 13 1 -0.25 0.01 0.34 -0.27 0.01 0.37 0.15 -0.01 -0.21 14 1 0.08 0.13 -0.21 0.05 0.09 -0.15 0.13 0.22 -0.34 15 1 0.08 -0.13 0.21 -0.05 0.09 -0.15 0.13 -0.22 0.35 16 1 -0.25 -0.01 0.34 0.27 0.01 -0.37 0.15 0.01 -0.21 40 41 42 A A A Frequencies -- 2736.9411 2742.8711 2756.6375 Red. masses -- 1.0439 1.0663 1.0764 Frc consts -- 4.6071 4.7264 4.8192 IR Inten -- 29.8294 81.1403 48.6425 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 -0.01 0.00 0.00 2 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.03 -0.04 0.00 0.03 -0.05 0.00 6 6 0.00 -0.01 0.00 0.03 0.04 0.00 -0.03 -0.05 0.00 7 1 -0.10 0.00 -0.14 -0.04 0.00 -0.05 0.05 0.00 0.06 8 1 -0.14 0.24 0.38 0.01 -0.01 -0.02 0.01 -0.01 -0.02 9 1 0.14 0.23 0.38 0.01 0.01 0.02 -0.01 -0.01 -0.02 10 1 0.10 0.00 0.14 -0.04 0.00 -0.05 -0.05 0.00 -0.06 11 1 -0.04 0.06 0.00 -0.37 0.59 0.00 -0.37 0.59 0.00 12 1 0.04 0.06 0.00 -0.37 -0.59 0.00 0.37 0.59 0.00 13 1 0.10 0.00 -0.14 -0.04 0.00 0.05 -0.05 0.00 0.06 14 1 0.14 0.24 -0.38 0.01 0.01 -0.02 -0.01 -0.01 0.02 15 1 -0.14 0.23 -0.38 0.01 -0.01 0.02 0.01 -0.01 0.02 16 1 -0.10 0.00 0.14 -0.04 0.00 0.05 0.05 0.00 -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 -- 392.83250 404.13925 752.14148 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22049 0.21432 0.11516 Rotational constants (GHZ): 4.59417 4.46564 2.39947 2 imaginary frequencies ignored. Zero-point vibrational energy 354645.4 (Joules/Mol) 84.76229 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 455.00 698.85 727.45 987.63 1097.07 (Kelvin) 1122.40 1179.39 1328.30 1363.05 1364.75 1442.35 1498.81 1513.13 1653.51 1658.21 1705.99 1712.61 1714.49 1733.66 1789.17 1806.12 1817.24 1828.48 1842.03 1881.62 1905.82 1932.08 1967.92 1985.82 2629.53 3803.87 3818.72 3839.93 3860.15 3928.39 3931.02 3933.00 3937.84 3946.37 3966.18 Zero-point correction= 0.135077 (Hartree/Particle) Thermal correction to Energy= 0.139591 Thermal correction to Enthalpy= 0.140535 Thermal correction to Gibbs Free Energy= 0.107175 Sum of electronic and zero-point Energies= 0.137856 Sum of electronic and thermal Energies= 0.142370 Sum of electronic and thermal Enthalpies= 0.143314 Sum of electronic and thermal Free Energies= 0.109953 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.595 18.197 70.213 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.282 Vibrational 85.817 12.236 4.801 Vibration 1 0.703 1.643 1.329 Vibration 2 0.842 1.282 0.695 Vibration 3 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.504683D-49 -49.296981 -113.510494 Total V=0 0.682548D+13 12.834133 29.551683 Vib (Bot) 0.139591D-61 -61.855144 -142.426733 Vib (Bot) 1 0.595761D+00 -0.224928 -0.517916 Vib (Bot) 2 0.342625D+00 -0.465181 -1.071118 Vib (Bot) 3 0.323440D+00 -0.490206 -1.128741 Vib (V=0) 0.188786D+01 0.275970 0.635445 Vib (V=0) 1 0.127777D+01 0.106454 0.245119 Vib (V=0) 2 0.110613D+01 0.043806 0.100866 Vib (V=0) 3 0.109549D+01 0.039610 0.091206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.123699D+06 5.092365 11.725605 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346182 -0.000449626 0.000001852 2 6 0.000303836 -0.000332350 -0.000003970 3 6 0.000434515 -0.000092585 0.000004913 4 6 0.000219858 0.000518923 -0.000002002 5 6 -0.000120622 -0.000003113 0.000003192 6 6 -0.000055454 0.000104516 -0.000003556 7 1 0.000092501 0.000142139 0.000001352 8 1 -0.000081685 0.000131491 0.000001643 9 1 -0.000160020 0.000004587 0.000005892 10 1 -0.000076910 -0.000150091 -0.000000964 11 1 0.000041877 0.000054283 0.000001624 12 1 -0.000026641 -0.000063254 -0.000001475 13 1 -0.000080322 -0.000153275 -0.000002698 14 1 -0.000153331 0.000004539 -0.000002236 15 1 -0.000084947 0.000137131 -0.000006028 16 1 0.000093527 0.000146683 0.000002462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518923 RMS 0.000164219 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000180231 RMS 0.000058963 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 --- -0.00167 -0.00111 0.00565 0.01631 0.01705 Eigenvalues --- 0.02679 0.02958 0.02986 0.03066 0.03170 Eigenvalues --- 0.03365 0.03381 0.03581 0.07204 0.07396 Eigenvalues --- 0.07755 0.08252 0.08304 0.09118 0.10124 Eigenvalues --- 0.10910 0.10999 0.11037 0.13651 0.15341 Eigenvalues --- 0.15746 0.24581 0.24768 0.25163 0.25178 Eigenvalues --- 0.25190 0.25231 0.25806 0.27168 0.27282 Eigenvalues --- 0.27903 0.34732 0.36840 0.37374 0.40265 Eigenvalues --- 0.43994 0.73647 Eigenvalue 1 is -1.67D-03 should be greater than 0.000000 Eigenvector: D16 D17 D22 D18 D19 1 -0.24496 -0.23377 -0.23377 -0.23374 -0.23374 D23 D24 D20 D21 D25 1 -0.22257 -0.22254 -0.22254 -0.22251 0.17884 Eigenvalue 2 is -1.11D-03 should be greater than 0.000000 Eigenvector: D10 D34 D14 D38 D12 1 0.19340 -0.19339 0.18869 -0.18869 0.18868 D36 D9 D30 D8 D6 1 -0.18867 -0.18261 0.18260 -0.18260 -0.18260 Angle between quadratic step and forces= 49.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077490 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90223 0.00018 0.00000 0.00098 0.00098 2.90321 R2 2.82063 0.00014 0.00000 0.00057 0.00057 2.82120 R3 2.10178 -0.00010 0.00000 -0.00059 -0.00059 2.10119 R4 2.10177 -0.00010 0.00000 -0.00059 -0.00059 2.10118 R5 2.90572 0.00009 0.00000 0.00053 0.00053 2.90626 R6 2.09636 -0.00009 0.00000 -0.00052 -0.00052 2.09584 R7 2.09636 -0.00009 0.00000 -0.00053 -0.00053 2.09582 R8 2.90225 0.00018 0.00000 0.00096 0.00096 2.90321 R9 2.09635 -0.00009 0.00000 -0.00053 -0.00053 2.09582 R10 2.09635 -0.00009 0.00000 -0.00051 -0.00051 2.09584 R11 2.82062 0.00014 0.00000 0.00058 0.00058 2.82120 R12 2.10178 -0.00010 0.00000 -0.00059 -0.00059 2.10119 R13 2.10176 -0.00010 0.00000 -0.00059 -0.00059 2.10118 R14 2.51911 0.00012 0.00000 -0.00002 -0.00002 2.51909 R15 2.06091 0.00003 0.00000 0.00008 0.00008 2.06099 R16 2.06090 0.00003 0.00000 0.00009 0.00009 2.06099 A1 2.03636 -0.00002 0.00000 -0.00029 -0.00029 2.03607 A2 1.90027 -0.00002 0.00000 -0.00057 -0.00057 1.89970 A3 1.90034 -0.00002 0.00000 -0.00055 -0.00055 1.89980 A4 1.88997 -0.00001 0.00000 -0.00044 -0.00045 1.88952 A5 1.89003 -0.00001 0.00000 -0.00046 -0.00046 1.88957 A6 1.83662 0.00008 0.00000 0.00266 0.00266 1.83928 A7 2.07493 0.00001 0.00000 0.00005 0.00005 2.07497 A8 1.88588 -0.00002 0.00000 -0.00065 -0.00065 1.88523 A9 1.88590 -0.00002 0.00000 -0.00059 -0.00059 1.88531 A10 1.88396 -0.00001 0.00000 -0.00044 -0.00044 1.88353 A11 1.88402 -0.00001 0.00000 -0.00037 -0.00037 1.88365 A12 1.83504 0.00007 0.00000 0.00236 0.00236 1.83740 A13 2.07492 0.00001 0.00000 0.00005 0.00005 2.07497 A14 1.88402 -0.00001 0.00000 -0.00038 -0.00038 1.88365 A15 1.88397 -0.00001 0.00000 -0.00044 -0.00044 1.88353 A16 1.88589 -0.00002 0.00000 -0.00058 -0.00058 1.88531 A17 1.88587 -0.00002 0.00000 -0.00064 -0.00064 1.88523 A18 1.83506 0.00007 0.00000 0.00234 0.00234 1.83740 A19 2.03636 -0.00002 0.00000 -0.00029 -0.00029 2.03607 A20 1.90027 -0.00002 0.00000 -0.00056 -0.00056 1.89970 A21 1.90033 -0.00002 0.00000 -0.00054 -0.00054 1.89980 A22 1.88997 -0.00001 0.00000 -0.00045 -0.00045 1.88952 A23 1.89003 -0.00001 0.00000 -0.00047 -0.00047 1.88957 A24 1.83664 0.00008 0.00000 0.00265 0.00265 1.83928 A25 2.17190 0.00001 0.00000 0.00023 0.00023 2.17214 A26 1.99575 -0.00007 0.00000 -0.00077 -0.00077 1.99498 A27 2.11553 0.00006 0.00000 0.00054 0.00054 2.11607 A28 2.17190 0.00001 0.00000 0.00024 0.00024 2.17214 A29 1.99575 -0.00007 0.00000 -0.00077 -0.00077 1.99498 A30 2.11554 0.00006 0.00000 0.00053 0.00053 2.11607 D1 0.00088 0.00000 0.00000 0.00089 0.00089 0.00177 D2 2.15390 -0.00003 0.00000 -0.00024 -0.00024 2.15366 D3 -2.15223 0.00003 0.00000 0.00188 0.00188 -2.15035 D4 2.14557 -0.00004 0.00000 -0.00038 -0.00038 2.14518 D5 -1.98460 -0.00007 0.00000 -0.00152 -0.00152 -1.98612 D6 -0.00754 -0.00001 0.00000 0.00061 0.00061 -0.00694 D7 -2.14395 0.00004 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,0.00000200,0.00012062,0.00000311,-0.00000319,0.00005545,-0.00010452,0 .00000356,-0.00009250,-0.00014214,-0.00000135,0.00008169,-0.00013149,- 0.00000164,0.00016002,-0.00000459,-0.00000589,0.00007691,0.00015009,0. 00000096,-0.00004188,-0.00005428,-0.00000162,0.00002664,0.00006325,0.0 0000148,0.00008032,0.00015328,0.00000270,0.00015333,-0.00000454,0.0000 0224,0.00008495,-0.00013713,0.00000603,-0.00009353,-0.00014668,-0.0000 0246|||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi 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 Tue Mar 06 16:31:08 2018.