Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7512. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -2.47678 0.72755 0. C -1.05229 0.74421 -0.28285 C -0.38408 1.93531 0. C -1.08174 3.14381 -0.0012 C -2.44757 3.16075 0.28121 C -3.17416 1.93553 -0.00068 H -3.02654 -0.22476 0.00045 H -0.50285 -0.20835 -0.28162 H 0.05922 1.82706 0.96782 H -0.60393 3.78547 0.70935 H -2.99768 4.11304 0.28033 H -4.27377 1.93571 -0.00086 H -0.95346 3.58203 -0.96888 H 0.41076 2.02833 -0.71026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4524 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.07 estimate D2E/DX2 ! ! R8 R(3,14) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.4521 estimate D2E/DX2 ! ! R13 R(5,11) 1.0998 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.708 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0239 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.1161 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.6788 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A9 A(2,3,14) 107.1891 estimate D2E/DX2 ! ! A10 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A11 A(4,3,14) 107.1891 estimate D2E/DX2 ! ! A12 A(9,3,14) 107.544 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A14 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A15 A(3,4,13) 107.1891 estimate D2E/DX2 ! ! A16 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A17 A(5,4,13) 107.1891 estimate D2E/DX2 ! ! A18 A(10,4,13) 107.5441 estimate D2E/DX2 ! ! A19 A(4,5,6) 116.131 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A21 A(6,5,11) 118.6963 estimate D2E/DX2 ! ! A22 A(1,6,5) 118.7155 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0178 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 25.3988 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9654 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -167.4374 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -12.8709 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -25.6486 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 167.1608 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 167.1851 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -25.7701 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 96.6236 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -148.1639 estimate D2E/DX2 ! ! D12 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -57.584 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 57.6285 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 27.12 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 149.5137 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -95.2737 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -95.2737 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 27.12 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 142.3326 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 149.5137 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -88.0926 estimate D2E/DX2 ! ! D23 D(14,3,4,13) 27.12 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -25.7098 estimate D2E/DX2 ! ! D25 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -148.1035 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 57.6068 estimate D2E/DX2 ! ! D28 D(13,4,5,6) 96.6839 estimate D2E/DX2 ! ! D29 D(13,4,5,11) -57.6058 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 25.3414 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -167.4692 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.9844 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -12.8262 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476780 0.727554 0.000000 2 6 0 -1.052289 0.744206 -0.282848 3 6 0 -0.384082 1.935305 0.000000 4 6 0 -1.081736 3.143814 -0.001199 5 6 0 -2.447568 3.160754 0.281207 6 6 0 -3.174162 1.935530 -0.000682 7 1 0 -3.026539 -0.224763 0.000450 8 1 0 -0.502849 -0.208346 -0.281617 9 1 0 0.059219 1.827055 0.967815 10 1 0 -0.603935 3.785468 0.709354 11 1 0 -2.997684 4.113039 0.280332 12 1 0 -4.273766 1.935713 -0.000862 13 1 0 -0.953459 3.582028 -0.968883 14 1 0 0.410761 2.028330 -0.710261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452396 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.449570 2.846870 2.416356 1.394825 0.000000 6 C 1.394829 2.449738 2.790080 2.416236 1.452093 7 H 1.099610 2.217391 3.412986 3.889675 3.446122 8 H 2.202640 1.099655 2.165330 3.413316 3.930590 9 H 2.928628 1.993031 1.070000 1.993645 2.921329 10 H 3.655349 3.230289 1.993645 1.070000 1.993129 11 H 3.436777 3.930747 3.413506 2.165528 1.099761 12 H 2.165365 3.446320 3.889684 3.412999 2.217045 13 H 3.377465 2.921241 1.993645 1.070000 1.993129 14 H 3.245671 1.993031 1.070000 1.993645 3.230393 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.436720 2.539458 0.000000 9 H 3.377056 3.829838 2.453541 0.000000 10 H 3.245380 4.738514 4.116163 2.083736 0.000000 11 H 2.202648 4.346917 5.021390 3.878531 2.453853 12 H 1.099604 2.494641 4.346911 4.441272 4.170571 13 H 2.929146 4.441726 3.878443 2.802900 1.726278 14 H 3.655651 4.170920 2.453801 1.726278 2.476378 11 12 13 14 11 H 0.000000 12 H 2.539331 0.000000 13 H 2.453848 3.830387 0.000000 14 H 4.116404 4.738841 2.083736 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.277256 0.696239 0.075975 2 6 0 0.033548 1.417647 -0.129493 3 6 0 -1.138944 0.690908 0.076261 4 6 0 -1.135735 -0.696173 -0.076090 5 6 0 0.040376 -1.417457 0.128970 6 6 0 1.280494 -0.690304 -0.075798 7 1 0 2.228225 1.245065 0.135889 8 1 0 0.031412 2.510696 -0.009149 9 1 0 -1.469123 0.898828 1.072580 10 1 0 -1.869351 -1.089810 0.596039 11 1 0 0.043230 -2.510648 0.008969 12 1 0 2.233976 -1.234747 -0.135647 13 1 0 -1.465537 -0.905643 -1.072209 14 1 0 -1.874806 1.081096 -0.595423 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3267640 5.2944798 2.7638851 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.413663441696 1.315701899647 0.143571810552 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.063396935560 2.678965412712 -0.244705726360 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.152291453040 1.305627069640 0.144112651882 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 -2.146228075639 -1.315577204601 -0.143790039019 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 0.076299656869 -2.678605652685 0.243718315109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.419782985329 -1.304485431596 -0.143237317111 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 4.210735917647 2.352831952548 0.256793866321 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 0.059360882049 4.744527350787 -0.017288863061 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 -2.776240343846 1.698538479835 2.026882041941 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 -3.532560916506 -2.059443293560 1.126350359289 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 0.081693786595 -4.744436584384 0.016948796215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.221603670353 -2.333333925856 -0.256335309197 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 -2.769464395854 -1.711416415179 -2.026182128627 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.542869545087 2.042975877116 -1.125186933200 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.9853878756 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.117088549883 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0059 ********************************************************************** 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) Virtual (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 -- -1.14253 -0.96600 -0.95883 -0.78174 -0.77320 Alpha occ. eigenvalues -- -0.63851 -0.62266 -0.57298 -0.53754 -0.50458 Alpha occ. eigenvalues -- -0.49882 -0.46702 -0.42820 -0.42802 -0.38835 Alpha occ. eigenvalues -- -0.29405 Alpha virt. eigenvalues -- -0.00116 0.07059 0.15913 0.16152 0.18258 Alpha virt. eigenvalues -- 0.19287 0.19516 0.20116 0.21339 0.21546 Alpha virt. eigenvalues -- 0.22305 0.22982 0.23284 0.23836 0.24493 Alpha virt. eigenvalues -- 0.25384 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14253 -0.96600 -0.95883 -0.78174 -0.77320 1 1 C 1S 0.19596 0.51243 0.17640 0.33909 -0.20560 2 1PX -0.09815 -0.01445 -0.08883 -0.01277 -0.21941 3 1PY -0.03768 -0.11885 0.12791 0.23585 0.21157 4 1PZ -0.01102 -0.02718 -0.00745 -0.01523 0.00284 5 2 C 1S 0.29596 0.16982 0.44719 0.13509 0.38435 6 1PX -0.07534 0.19380 -0.06177 0.31454 -0.03435 7 1PY -0.11922 -0.05318 -0.01163 0.01860 0.11878 8 1PZ 0.02954 0.01358 0.04266 0.00129 0.02587 9 3 C 1S 0.49184 -0.23283 0.31036 -0.26889 -0.10741 10 1PX 0.05658 0.13158 0.08441 0.06664 0.22479 11 1PY -0.09512 0.07052 0.21533 -0.16306 0.21399 12 1PZ -0.01563 0.00441 0.00070 -0.02026 -0.00381 13 4 C 1S 0.49179 -0.23080 -0.31198 0.26927 -0.10639 14 1PX 0.05612 0.13250 -0.08447 -0.06658 0.22552 15 1PY 0.09542 -0.07131 0.21440 -0.16264 -0.21355 16 1PZ 0.01561 -0.00443 0.00070 -0.02028 0.00360 17 5 C 1S 0.29594 0.17297 -0.44604 -0.13646 0.38385 18 1PX -0.07585 0.19327 0.06312 -0.31455 -0.03501 19 1PY 0.11887 0.05423 -0.01101 0.01759 -0.11886 20 1PZ -0.02943 -0.01383 0.04243 0.00136 -0.02583 21 6 C 1S 0.19599 0.51376 -0.17292 -0.33810 -0.20683 22 1PX -0.09835 -0.01565 0.08819 0.01251 -0.21841 23 1PY 0.03721 0.11781 0.12916 0.23687 -0.21175 24 1PZ 0.01100 0.02720 -0.00724 -0.01516 -0.00298 25 7 H 1S 0.04568 0.20022 0.07430 0.21575 -0.14184 26 8 H 1S 0.08514 0.05439 0.20005 0.07551 0.24708 27 9 H 1S 0.20090 -0.11552 0.14759 -0.15960 -0.06405 28 10 H 1S 0.19495 -0.13796 -0.15015 0.17313 -0.08979 29 11 H 1S 0.08511 0.05574 -0.19964 -0.07637 0.24676 30 12 H 1S 0.04569 0.20078 -0.07293 -0.21515 -0.14262 31 13 H 1S 0.20087 -0.11459 -0.14838 0.15983 -0.06344 32 14 H 1S 0.19497 -0.13894 0.14917 -0.17286 -0.09046 6 7 8 9 10 O O O O O Eigenvalues -- -0.63851 -0.62266 -0.57298 -0.53754 -0.50458 1 1 C 1S -0.05614 0.10042 -0.22068 0.00204 -0.01841 2 1PX -0.29047 0.05348 -0.17339 -0.18150 0.27069 3 1PY -0.15417 0.05120 -0.11959 0.35392 0.01645 4 1PZ -0.01919 0.10457 -0.00117 -0.00597 0.06257 5 2 C 1S -0.04991 -0.12963 0.20584 0.02149 -0.08906 6 1PX 0.00029 0.06484 -0.01215 0.39778 -0.01550 7 1PY -0.34100 -0.04609 0.23970 0.03477 0.45144 8 1PZ 0.00376 0.17871 0.05968 -0.00160 -0.01340 9 3 C 1S 0.00155 0.07866 -0.15852 -0.00315 -0.02366 10 1PX 0.27838 -0.05253 0.16342 -0.17799 -0.27181 11 1PY -0.19082 -0.02079 -0.07841 -0.38463 0.01117 12 1PZ -0.01231 0.49723 0.19048 0.00131 -0.01274 13 4 C 1S 0.00149 -0.07867 0.15851 -0.00320 0.02317 14 1PX 0.27752 0.05275 -0.16316 -0.17973 0.26962 15 1PY 0.19214 -0.02059 -0.07900 0.38383 0.01095 16 1PZ 0.01230 0.49716 0.19060 -0.00140 -0.01274 17 5 C 1S -0.04987 0.12956 -0.20588 0.02154 0.08903 18 1PX -0.00132 -0.06453 0.01138 0.39795 0.01423 19 1PY 0.34103 -0.04654 0.23973 -0.03292 0.45124 20 1PZ -0.00373 0.17870 0.05976 0.00146 -0.01316 21 6 C 1S -0.05615 -0.10043 0.22065 0.00181 0.01879 22 1PX -0.29125 -0.05379 0.17377 -0.18010 -0.27272 23 1PY 0.15285 0.05084 -0.11890 -0.35463 0.01688 24 1PZ 0.01915 0.10458 -0.00109 0.00577 0.06281 25 7 H 1S -0.23935 0.09984 -0.25779 0.01668 0.17363 26 8 H 1S -0.24409 -0.08548 0.27699 0.03830 0.28964 27 9 H 1S -0.09548 0.34891 0.00246 -0.01598 0.04343 28 10 H 1S -0.17157 0.15117 0.25686 -0.01504 -0.13826 29 11 H 1S -0.24409 0.08558 -0.27699 0.03831 -0.28950 30 12 H 1S -0.23940 -0.09984 0.25770 0.01637 -0.17532 31 13 H 1S -0.09561 -0.34885 -0.00245 -0.01590 -0.04306 32 14 H 1S -0.17159 -0.15109 -0.25679 -0.01487 0.13961 11 12 13 14 15 O O O O O Eigenvalues -- -0.49882 -0.46702 -0.42820 -0.42802 -0.38835 1 1 C 1S -0.06612 0.01598 0.01930 -0.01751 0.03605 2 1PX 0.32029 -0.05278 -0.02999 -0.24165 -0.24600 3 1PY 0.27301 0.04712 0.34484 0.06079 -0.01435 4 1PZ 0.05414 0.08807 0.03567 -0.33278 0.46788 5 2 C 1S 0.00077 -0.06433 -0.00825 -0.00212 -0.02693 6 1PX -0.15932 0.06259 0.01979 0.33646 0.17678 7 1PY -0.04635 -0.03078 -0.32350 -0.00817 0.00180 8 1PZ 0.03012 0.24866 -0.00017 -0.17507 0.30408 9 3 C 1S 0.07983 -0.00849 -0.01522 0.02509 -0.00772 10 1PX 0.33725 -0.00990 -0.02300 -0.32254 -0.16779 11 1PY -0.20793 0.11822 0.35695 -0.00337 -0.01018 12 1PZ 0.02208 0.48228 -0.10391 0.05690 -0.11407 13 4 C 1S 0.08002 -0.00851 -0.01098 -0.02720 0.00770 14 1PX 0.33796 -0.00945 -0.07304 0.31490 0.16775 15 1PY 0.20954 -0.11828 -0.35212 -0.05918 -0.00952 16 1PZ -0.02220 -0.48226 0.09347 0.07306 -0.11423 17 5 C 1S 0.00131 -0.06424 -0.00856 0.00087 0.02685 18 1PX -0.15947 0.06223 0.07224 -0.32907 -0.17666 19 1PY 0.04848 0.03113 0.32084 0.04242 0.00114 20 1PZ -0.03019 -0.24878 0.02825 -0.17271 0.30436 21 6 C 1S -0.06593 0.01602 0.01618 0.02037 -0.03596 22 1PX 0.31994 -0.05235 -0.06693 0.23374 0.24582 23 1PY -0.27147 -0.04735 -0.35040 0.00572 -0.01360 24 1PZ -0.05368 -0.08838 0.01794 -0.33414 0.46819 25 7 H 1S 0.27735 -0.00473 0.13988 -0.17927 -0.15508 26 8 H 1S -0.03116 -0.04699 -0.28613 -0.02153 0.00700 27 9 H 1S -0.05675 0.36067 -0.02036 0.13822 -0.05462 28 10 H 1S -0.20588 -0.19263 0.19090 -0.13961 -0.16137 29 11 H 1S -0.03304 -0.04703 -0.28584 -0.02473 -0.00715 30 12 H 1S 0.27636 -0.00456 0.10913 0.19944 0.15515 31 13 H 1S -0.05711 0.36062 0.00216 -0.13998 0.05469 32 14 H 1S -0.20512 -0.19252 0.16581 0.16869 0.16138 16 17 18 19 20 O V V V V Eigenvalues -- -0.29405 -0.00116 0.07059 0.15913 0.16152 1 1 C 1S 0.03959 -0.02504 -0.03783 0.03022 -0.07642 2 1PX -0.05812 0.02611 0.07133 -0.07137 0.23339 3 1PY -0.01465 0.04216 0.00863 0.18597 -0.07713 4 1PZ 0.38667 -0.38296 -0.56970 0.01083 0.08932 5 2 C 1S -0.06443 -0.07979 -0.03585 -0.06533 -0.07470 6 1PX -0.04021 -0.01636 0.04397 0.00522 0.44190 7 1PY 0.03138 0.01781 -0.00533 0.19912 0.05563 8 1PZ 0.51847 0.56960 0.39100 -0.04113 -0.02651 9 3 C 1S 0.00363 -0.00086 0.02600 -0.13603 0.05616 10 1PX -0.00999 0.02470 0.03260 -0.01680 0.35266 11 1PY -0.02602 0.03438 0.01109 0.56513 0.09342 12 1PZ -0.16586 -0.04565 -0.01741 0.05851 -0.04745 13 4 C 1S 0.00367 0.00092 0.02597 0.13567 0.05719 14 1PX -0.01004 -0.02481 0.03261 0.01206 0.35342 15 1PY 0.02599 0.03427 -0.01090 0.56577 -0.08806 16 1PZ 0.16580 -0.04559 0.01739 0.05822 0.04775 17 5 C 1S -0.06421 0.07955 -0.03577 0.06565 -0.07454 18 1PX -0.04003 0.01628 0.04385 -0.00899 0.44198 19 1PY -0.03147 0.01781 0.00554 0.19940 -0.05249 20 1PZ -0.51827 0.56944 -0.39138 -0.04118 0.02629 21 6 C 1S 0.03948 0.02500 -0.03773 -0.02967 -0.07644 22 1PX -0.05789 -0.02620 0.07121 0.06893 0.23333 23 1PY 0.01444 0.04208 -0.00841 0.18571 0.07912 24 1PZ -0.38641 -0.38255 0.56996 0.01149 -0.08913 25 7 H 1S -0.00751 0.01147 -0.01525 -0.08210 -0.15295 26 8 H 1S 0.03474 0.02684 0.01843 -0.19539 0.00676 27 9 H 1S -0.17198 -0.10389 -0.07927 -0.10652 0.11636 28 10 H 1S 0.10438 -0.06020 0.05855 0.12460 0.21420 29 11 H 1S 0.03467 -0.02673 0.01838 0.19543 0.00807 30 12 H 1S -0.00738 -0.01150 -0.01531 0.08307 -0.15265 31 13 H 1S -0.17188 0.10380 -0.07932 0.10585 0.11719 32 14 H 1S 0.10437 0.06017 0.05847 -0.12591 0.21352 21 22 23 24 25 V V V V V Eigenvalues -- 0.18258 0.19287 0.19516 0.20116 0.21339 1 1 C 1S -0.13192 -0.09189 -0.16309 -0.19832 0.37207 2 1PX 0.23309 -0.02192 0.33668 0.04438 -0.05039 3 1PY -0.23969 0.38562 -0.12724 0.27883 -0.03310 4 1PZ 0.02952 0.01730 0.06949 0.04566 -0.02880 5 2 C 1S -0.01902 -0.14126 0.38940 0.05554 -0.35251 6 1PX 0.47817 0.02372 0.10880 0.04436 -0.05166 7 1PY -0.00371 0.17130 -0.26398 0.11073 0.02149 8 1PZ 0.01061 0.00813 0.07004 -0.04531 -0.08929 9 3 C 1S 0.06819 0.12907 -0.05908 0.05687 0.09153 10 1PX 0.29536 0.18247 -0.25307 0.18880 0.23466 11 1PY 0.18014 -0.14196 -0.05520 -0.15052 0.01943 12 1PZ -0.06653 -0.30140 0.05440 0.29712 0.08844 13 4 C 1S -0.06852 -0.12895 -0.05930 -0.05686 -0.09014 14 1PX -0.29722 -0.18095 -0.25291 -0.18748 -0.23502 15 1PY 0.17902 -0.14299 0.05293 -0.15149 0.01799 16 1PZ -0.06662 -0.30106 -0.05446 0.29726 0.09016 17 5 C 1S 0.02039 0.13994 0.38953 -0.05640 0.35505 18 1PX -0.47784 -0.02459 0.10896 -0.04505 0.05132 19 1PY -0.00491 0.17049 0.26507 0.11049 0.01654 20 1PZ 0.01038 0.00845 -0.06982 -0.04519 -0.08963 21 6 C 1S 0.13118 0.09236 -0.16250 0.19840 -0.36947 22 1PX -0.23098 0.01931 0.33684 -0.04637 0.05232 23 1PY -0.24017 0.38530 0.13162 0.27848 -0.03436 24 1PZ 0.02904 0.01751 -0.06926 0.04578 -0.02859 25 7 H 1S 0.02954 -0.11861 -0.10676 -0.02138 -0.24392 26 8 H 1S 0.01938 -0.06197 -0.05574 -0.15397 0.25913 27 9 H 1S 0.08451 0.31285 -0.07792 -0.25088 -0.08150 28 10 H 1S -0.06221 0.12742 -0.07864 -0.34979 -0.12751 29 11 H 1S -0.01954 0.06236 -0.05515 0.15459 -0.26566 30 12 H 1S -0.02953 0.11876 -0.10643 0.02186 0.23981 31 13 H 1S -0.08483 -0.31242 -0.07803 0.25099 0.08195 32 14 H 1S 0.06206 -0.12697 -0.07890 0.35005 0.12524 26 27 28 29 30 V V V V V Eigenvalues -- 0.21546 0.22305 0.22982 0.23284 0.23836 1 1 C 1S -0.18968 0.01302 -0.24330 -0.29196 -0.05290 2 1PX -0.09506 0.04402 -0.15446 -0.08706 -0.43288 3 1PY -0.11710 0.02454 -0.20628 0.23512 -0.14572 4 1PZ 0.01166 -0.01559 -0.01641 0.04271 -0.03485 5 2 C 1S -0.13311 -0.11044 0.17558 -0.18669 -0.13921 6 1PX 0.02973 0.03676 0.06893 0.06464 -0.04712 7 1PY -0.34199 -0.15850 0.15472 -0.29893 0.15882 8 1PZ -0.03288 0.04229 0.06529 -0.04607 -0.03190 9 3 C 1S -0.11056 0.00850 -0.12319 0.08889 -0.07756 10 1PX 0.03188 -0.07407 0.03488 -0.06354 0.18385 11 1PY -0.03685 0.07034 -0.05924 0.12471 0.00802 12 1PZ 0.12603 -0.42359 -0.16494 0.03713 -0.01570 13 4 C 1S -0.11184 0.00854 -0.12362 -0.08834 0.07713 14 1PX 0.02853 -0.07377 0.03535 0.06288 -0.18383 15 1PY 0.03719 -0.07072 0.06007 0.12466 0.00740 16 1PZ -0.12496 0.42368 0.16506 0.03643 -0.01557 17 5 C 1S -0.12799 -0.11027 0.17643 0.18521 0.13942 18 1PX 0.02927 0.03604 0.06941 -0.06375 0.04627 19 1PY 0.34251 0.15890 -0.15618 -0.29796 0.15921 20 1PZ 0.03161 -0.04239 -0.06538 -0.04556 -0.03187 21 6 C 1S -0.19592 0.01237 -0.24140 0.29334 0.05277 22 1PX -0.09490 0.04408 -0.15502 0.08661 0.43362 23 1PY 0.11564 -0.02479 0.20726 0.23430 -0.14364 24 1PZ -0.01216 0.01555 0.01669 0.04261 -0.03476 25 7 H 1S 0.27135 -0.05636 0.37893 0.16189 0.40985 26 8 H 1S 0.40664 0.21398 -0.25936 0.36998 -0.03891 27 9 H 1S -0.03157 0.33076 0.22641 -0.12671 0.10769 28 10 H 1S 0.18396 -0.32913 0.02019 0.11277 -0.13529 29 11 H 1S 0.40288 0.21401 -0.26134 -0.36782 0.03891 30 12 H 1S 0.27525 -0.05604 0.37805 -0.16386 -0.40979 31 13 H 1S -0.03053 0.33069 0.22713 0.12577 -0.10738 32 14 H 1S 0.18549 -0.32891 0.01940 -0.11289 0.13563 31 32 V V Eigenvalues -- 0.24493 0.25384 1 1 C 1S -0.12769 0.03847 2 1PX -0.07795 -0.08948 3 1PY -0.11296 -0.10944 4 1PZ 0.02019 -0.01220 5 2 C 1S -0.07416 -0.03459 6 1PX 0.21936 0.09775 7 1PY 0.05833 0.19962 8 1PZ -0.02929 -0.01131 9 3 C 1S 0.38874 0.48291 10 1PX -0.07543 -0.07316 11 1PY 0.22351 -0.08530 12 1PZ 0.03481 0.00900 13 4 C 1S 0.38903 -0.48263 14 1PX -0.07473 0.07357 15 1PY -0.22375 -0.08511 16 1PZ -0.03483 0.00901 17 5 C 1S -0.07378 0.03455 18 1PX 0.21977 -0.09849 19 1PY -0.05731 0.19901 20 1PZ 0.02914 -0.01124 21 6 C 1S -0.12774 -0.03855 22 1PX -0.07808 0.08995 23 1PY 0.11269 -0.10896 24 1PZ -0.02018 -0.01221 25 7 H 1S 0.17765 0.07622 26 8 H 1S 0.00766 -0.11381 27 9 H 1S -0.28663 -0.28714 28 10 H 1S -0.29112 0.28409 29 11 H 1S 0.00743 0.11371 30 12 H 1S 0.17746 -0.07613 31 13 H 1S -0.28693 0.28702 32 14 H 1S -0.29084 -0.28430 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11962 2 1PX 0.04705 1.03623 3 1PY 0.03710 0.03479 0.99661 4 1PZ 0.04808 -0.02887 0.01138 1.01507 5 2 C 1S 0.26400 -0.39729 0.23432 -0.14687 1.12306 6 1PX 0.41690 -0.46937 0.33772 -0.10526 0.00819 7 1PY -0.23924 0.30861 -0.09304 0.06265 0.06816 8 1PZ 0.11346 -0.16780 0.01286 0.88259 -0.05372 9 3 C 1S -0.00067 0.00406 0.00332 0.00356 0.25399 10 1PX -0.01248 0.02126 -0.01939 0.01871 0.45221 11 1PY 0.00464 0.01270 0.00714 0.00676 0.23681 12 1PZ -0.01075 0.00930 -0.00031 -0.08985 -0.09549 13 4 C 1S -0.02378 0.01656 0.00374 0.01814 0.00651 14 1PX -0.01665 0.00341 0.01423 0.00212 -0.01239 15 1PY -0.01385 0.02137 -0.02015 0.01492 0.00287 16 1PZ -0.00513 0.00212 0.00632 -0.00596 0.00116 17 5 C 1S -0.00093 0.00775 0.00658 0.00054 -0.01988 18 1PX -0.00356 0.01220 0.02081 0.00476 0.00804 19 1PY -0.00804 -0.01010 0.01435 0.00898 -0.01816 20 1PZ -0.00468 0.00203 -0.02316 -0.00982 0.06002 21 6 C 1S 0.29582 -0.00997 -0.49295 -0.05743 -0.00094 22 1PX -0.01227 0.10784 0.00011 0.01797 0.00778 23 1PY 0.49289 0.00333 -0.63328 -0.07427 -0.00654 24 1PZ 0.05746 -0.01770 -0.07435 0.36933 -0.00053 25 7 H 1S 0.57141 0.68944 0.40327 0.03939 -0.01877 26 8 H 1S -0.01765 0.02041 -0.01371 0.03360 0.57469 27 9 H 1S 0.00441 -0.00202 0.01475 -0.13376 0.00934 28 10 H 1S 0.00763 -0.00352 0.00081 0.00017 0.03681 29 11 H 1S 0.03938 -0.00044 -0.05789 -0.00266 0.00791 30 12 H 1S -0.01857 0.00354 0.02187 0.00412 0.04101 31 13 H 1S 0.00108 0.00148 -0.00490 -0.00680 0.02092 32 14 H 1S 0.04503 -0.05718 0.02663 0.07418 0.00932 6 7 8 9 10 6 1PX 0.97150 7 1PY -0.00528 1.04259 8 1PZ -0.01502 0.01259 0.98783 9 3 C 1S -0.36543 -0.23837 0.04369 1.03110 10 1PX -0.47044 -0.34976 0.05252 -0.04153 1.08356 11 1PY -0.31805 -0.08781 0.02218 0.02559 -0.03311 12 1PZ 0.11330 0.06779 0.17965 0.01503 0.01973 13 4 C 1S -0.00851 0.00312 0.00017 0.22374 0.04928 14 1PX 0.01585 -0.00449 0.00305 0.04718 0.10480 15 1PY 0.00745 0.01088 -0.01053 0.45650 0.05199 16 1PZ -0.01218 0.00246 0.03755 0.05487 0.00214 17 5 C 1S 0.00794 0.01819 -0.05989 0.00651 -0.01239 18 1PX -0.02865 -0.00469 -0.03224 -0.00849 0.01588 19 1PY 0.00448 0.01367 -0.02450 -0.00316 0.00451 20 1PZ 0.03241 -0.02442 -0.34590 -0.00017 -0.00302 21 6 C 1S -0.00361 0.00803 0.00464 -0.02377 -0.01670 22 1PX 0.01225 0.01008 -0.00188 0.01658 0.00357 23 1PY -0.02084 0.01431 -0.02319 -0.00366 -0.01411 24 1PZ -0.00480 0.00898 -0.00988 -0.01812 -0.00220 25 7 H 1S -0.02432 0.01477 -0.01892 0.03409 0.05563 26 8 H 1S -0.00448 0.79553 0.05201 -0.02345 -0.02470 27 9 H 1S -0.00825 -0.00498 0.05679 0.48644 -0.25164 28 10 H 1S -0.05398 -0.02719 0.02863 -0.00171 -0.00554 29 11 H 1S -0.00304 -0.00528 0.02039 0.03924 0.00913 30 12 H 1S 0.05885 -0.03269 0.02313 0.01101 0.00472 31 13 H 1S -0.00561 -0.01178 -0.05133 0.00982 0.00161 32 14 H 1S -0.02380 -0.00228 -0.03514 0.48427 -0.59444 11 12 13 14 15 11 1PY 1.01849 12 1PZ 0.00297 1.14434 13 4 C 1S -0.45629 -0.05489 1.03111 14 1PX -0.04831 -0.00172 -0.04142 1.08319 15 1PY -0.69658 -0.09450 -0.02579 0.03343 1.01879 16 1PZ -0.09447 0.06110 -0.01499 -0.01968 0.00286 17 5 C 1S -0.00291 -0.00117 0.25395 0.45334 -0.23468 18 1PX -0.00744 0.01215 -0.36655 -0.47373 0.31626 19 1PY 0.01087 0.00250 0.23664 0.34797 -0.08471 20 1PZ -0.01053 0.03756 -0.04355 -0.05239 0.02175 21 6 C 1S 0.01377 0.00514 -0.00067 -0.01245 -0.00470 22 1PX -0.02127 -0.00216 0.00409 0.02125 -0.01265 23 1PY -0.02030 0.00633 -0.00331 0.01944 0.00717 24 1PZ 0.01485 -0.00595 -0.00355 -0.01869 0.00667 25 7 H 1S 0.02731 -0.00854 0.01101 0.00470 0.00630 26 8 H 1S -0.01519 0.00959 0.03924 0.00881 0.06968 27 9 H 1S 0.17197 0.78384 0.00983 0.00153 0.01559 28 10 H 1S -0.01356 -0.00622 0.48429 -0.59267 -0.30291 29 11 H 1S -0.06963 -0.00826 -0.02346 -0.02479 0.01509 30 12 H 1S -0.00628 -0.00579 0.03411 0.05580 -0.02707 31 13 H 1S -0.01558 0.01554 0.48644 -0.25132 -0.17315 32 14 H 1S 0.30011 -0.52833 -0.00171 -0.00561 0.01354 16 17 18 19 20 16 1PZ 1.14437 17 5 C 1S 0.09517 1.12301 18 1PX -0.11326 0.00847 0.97147 19 1PY 0.06704 -0.06815 0.00496 1.04264 20 1PZ 0.17968 0.05353 0.01489 0.01263 0.98780 21 6 C 1S 0.01073 0.26415 0.41581 0.24123 -0.11317 22 1PX -0.00927 -0.39639 -0.46630 -0.31040 0.16725 23 1PY -0.00033 -0.23625 -0.33947 -0.09602 0.01337 24 1PZ -0.08983 0.14639 0.10462 0.06285 0.88275 25 7 H 1S 0.00578 0.04103 0.05868 0.03296 -0.02305 26 8 H 1S 0.00826 0.00791 -0.00307 0.00527 -0.02045 27 9 H 1S -0.01555 0.02090 -0.00568 0.01174 0.05137 28 10 H 1S 0.52870 0.00931 -0.02378 0.00216 0.03518 29 11 H 1S -0.00957 0.57467 -0.00083 -0.79556 -0.05192 30 12 H 1S 0.00852 -0.01876 -0.02421 -0.01488 0.01887 31 13 H 1S -0.78370 0.00933 -0.00829 0.00494 -0.05677 32 14 H 1S 0.00622 0.03683 -0.05410 0.02695 -0.02858 21 22 23 24 25 21 6 C 1S 1.11953 22 1PX 0.04730 1.03655 23 1PY -0.03682 -0.03462 0.99632 24 1PZ -0.04797 0.02873 0.01144 1.01522 25 7 H 1S -0.01858 0.00365 -0.02185 -0.00413 0.86253 26 8 H 1S 0.03936 -0.00070 0.05785 0.00265 -0.01127 27 9 H 1S 0.00109 0.00144 0.00491 0.00681 0.00137 28 10 H 1S 0.04499 -0.05699 -0.02686 -0.07428 0.01137 29 11 H 1S -0.01767 0.02037 0.01383 -0.03348 -0.01232 30 12 H 1S 0.57138 0.69134 -0.40004 -0.03934 -0.01282 31 13 H 1S 0.00447 -0.00204 -0.01480 0.13369 0.00058 32 14 H 1S 0.00762 -0.00351 -0.00082 -0.00017 -0.00991 26 27 28 29 30 26 8 H 1S 0.86543 27 9 H 1S -0.00017 0.84690 28 10 H 1S -0.00846 -0.03011 0.85516 29 11 H 1S 0.01082 -0.00275 -0.00772 0.86540 30 12 H 1S -0.01231 0.00057 -0.00990 -0.01128 0.86251 31 13 H 1S -0.00276 0.07304 0.03066 -0.00018 0.00135 32 14 H 1S -0.00773 0.03066 0.01362 -0.00846 0.01139 31 32 31 13 H 1S 0.84691 32 14 H 1S -0.03011 0.85516 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11962 2 1PX 0.00000 1.03623 3 1PY 0.00000 0.00000 0.99661 4 1PZ 0.00000 0.00000 0.00000 1.01507 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12306 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 6 7 8 9 10 6 1PX 0.97150 7 1PY 0.00000 1.04259 8 1PZ 0.00000 0.00000 0.98783 9 3 C 1S 0.00000 0.00000 0.00000 1.03110 10 1PX 0.00000 0.00000 0.00000 0.00000 1.08356 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 11 12 13 14 15 11 1PY 1.01849 12 1PZ 0.00000 1.14434 13 4 C 1S 0.00000 0.00000 1.03111 14 1PX 0.00000 0.00000 0.00000 1.08319 15 1PY 0.00000 0.00000 0.00000 0.00000 1.01879 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 16 17 18 19 20 16 1PZ 1.14437 17 5 C 1S 0.00000 1.12301 18 1PX 0.00000 0.00000 0.97147 19 1PY 0.00000 0.00000 0.00000 1.04264 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98780 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 21 22 23 24 25 21 6 C 1S 1.11953 22 1PX 0.00000 1.03655 23 1PY 0.00000 0.00000 0.99632 24 1PZ 0.00000 0.00000 0.00000 1.01522 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86253 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 26 27 28 29 30 26 8 H 1S 0.86543 27 9 H 1S 0.00000 0.84690 28 10 H 1S 0.00000 0.00000 0.85516 29 11 H 1S 0.00000 0.00000 0.00000 0.86540 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86251 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 31 32 31 13 H 1S 0.84691 32 14 H 1S 0.00000 0.85516 Gross orbital populations: 1 1 1 C 1S 1.11962 2 1PX 1.03623 3 1PY 0.99661 4 1PZ 1.01507 5 2 C 1S 1.12306 6 1PX 0.97150 7 1PY 1.04259 8 1PZ 0.98783 9 3 C 1S 1.03110 10 1PX 1.08356 11 1PY 1.01849 12 1PZ 1.14434 13 4 C 1S 1.03111 14 1PX 1.08319 15 1PY 1.01879 16 1PZ 1.14437 17 5 C 1S 1.12301 18 1PX 0.97147 19 1PY 1.04264 20 1PZ 0.98780 21 6 C 1S 1.11953 22 1PX 1.03655 23 1PY 0.99632 24 1PZ 1.01522 25 7 H 1S 0.86253 26 8 H 1S 0.86543 27 9 H 1S 0.84690 28 10 H 1S 0.85516 29 11 H 1S 0.86540 30 12 H 1S 0.86251 31 13 H 1S 0.84691 32 14 H 1S 0.85516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167524 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.124973 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.277479 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.277469 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124924 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167625 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 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 0.862525 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865427 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846905 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855164 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865405 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862506 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.846912 0.000000 14 H 0.000000 0.855163 Mulliken charges: 1 1 C -0.167524 2 C -0.124973 3 C -0.277479 4 C -0.277469 5 C -0.124924 6 C -0.167625 7 H 0.137475 8 H 0.134573 9 H 0.153095 10 H 0.144836 11 H 0.134595 12 H 0.137494 13 H 0.153088 14 H 0.144837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030049 2 C 0.009600 3 C 0.020453 4 C 0.020455 5 C 0.009671 6 C -0.030131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9467 Y= -0.0028 Z= 0.0009 Tot= 0.9467 N-N= 1.349853878756D+02 E-N=-2.299185621300D+02 KE=-1.981198048255D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.142532 -1.147912 2 O -0.966002 -0.970266 3 O -0.958827 -0.958508 4 O -0.781740 -0.772687 5 O -0.773201 -0.757719 6 O -0.638514 -0.622890 7 O -0.622660 -0.617189 8 O -0.572981 -0.600317 9 O -0.537541 -0.458162 10 O -0.504578 -0.493015 11 O -0.498816 -0.483189 12 O -0.467022 -0.472143 13 O -0.428202 -0.415561 14 O -0.428016 -0.411950 15 O -0.388351 -0.394563 16 O -0.294047 -0.329920 17 V -0.001160 -0.279226 18 V 0.070595 -0.233181 19 V 0.159135 -0.171499 20 V 0.161519 -0.177141 21 V 0.182578 -0.140864 22 V 0.192872 -0.185483 23 V 0.195159 -0.181747 24 V 0.201155 -0.210169 25 V 0.213390 -0.232573 26 V 0.215456 -0.226447 27 V 0.223051 -0.207769 28 V 0.229821 -0.223772 29 V 0.232845 -0.198764 30 V 0.238355 -0.182168 31 V 0.244935 -0.200134 32 V 0.253836 -0.205561 Total kinetic energy from orbitals=-1.981198048255D+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 0.091838587 -0.043843506 -0.046517568 2 6 -0.137151810 -0.089222272 0.034800914 3 6 0.087473197 -0.045242470 -0.002062815 4 6 0.004451476 0.098397201 0.002059632 5 6 -0.145648822 -0.073992200 -0.034658744 6 6 0.007896371 0.101358900 0.046399588 7 1 0.005698276 0.006492471 0.000623472 8 1 -0.004676757 0.006043328 -0.008851580 9 1 0.022476828 -0.009340122 0.031098040 10 1 0.018283520 0.029635587 0.017867639 11 1 0.002924596 -0.007118802 0.008810781 12 1 0.008455200 0.001668388 -0.000625731 13 1 0.003157825 0.024138721 -0.031085841 14 1 0.034821514 0.001024777 -0.017857788 ------------------------------------------------------------------- Cartesian Forces: Max 0.145648822 RMS 0.050449458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.149665228 RMS 0.031297228 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01682 0.01856 0.01961 0.02081 0.02203 Eigenvalues --- 0.02219 0.02230 0.04321 0.04745 0.06570 Eigenvalues --- 0.06803 0.10750 0.11021 0.11026 0.12860 Eigenvalues --- 0.14400 0.14474 0.15538 0.15735 0.20030 Eigenvalues --- 0.20070 0.22136 0.33709 0.33720 0.33725 Eigenvalues --- 0.33726 0.36267 0.37061 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.43055 0.44812 0.46138 Eigenvalues --- 0.46440 RFO step: Lambda=-1.30912219D-01 EMin= 1.68219157D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.05457289 RMS(Int)= 0.00105893 Iteration 2 RMS(Cart)= 0.00123749 RMS(Int)= 0.00032796 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00032796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74463 -0.07596 0.00000 -0.09579 -0.09609 2.64855 R2 2.63584 0.05134 0.00000 0.04679 0.04639 2.68224 R3 2.07796 -0.00847 0.00000 -0.01112 -0.01112 2.06684 R4 2.63562 0.09881 0.00000 0.10573 0.10602 2.74165 R5 2.07805 -0.00758 0.00000 -0.00996 -0.00996 2.06809 R6 2.63697 0.14967 0.00000 0.16088 0.16126 2.79823 R7 2.02201 0.03839 0.00000 0.04689 0.04689 2.06890 R8 2.02201 0.03781 0.00000 0.04619 0.04619 2.06820 R9 2.63584 0.09868 0.00000 0.10562 0.10592 2.74175 R10 2.02201 0.03780 0.00000 0.04618 0.04618 2.06819 R11 2.02201 0.03838 0.00000 0.04688 0.04688 2.06889 R12 2.74406 -0.07577 0.00000 -0.09549 -0.09579 2.64827 R13 2.07825 -0.00763 0.00000 -0.01003 -0.01003 2.06822 R14 2.07795 -0.00845 0.00000 -0.01110 -0.01110 2.06685 A1 2.07185 0.02554 0.00000 0.02816 0.02719 2.09904 A2 2.09481 -0.01336 0.00000 -0.01401 -0.01364 2.08117 A3 2.09447 -0.01051 0.00000 -0.00865 -0.00843 2.08604 A4 2.02661 0.01402 0.00000 0.02842 0.02806 2.05467 A5 2.07134 -0.00812 0.00000 -0.01264 -0.01262 2.05872 A6 2.09458 -0.00270 0.00000 -0.00309 -0.00328 2.09130 A7 2.09429 -0.03705 0.00000 -0.04644 -0.04565 2.04864 A8 1.87080 0.00359 0.00000 -0.00160 -0.00143 1.86937 A9 1.87080 0.01524 0.00000 0.02037 0.02031 1.89112 A10 1.87080 0.01765 0.00000 0.02687 0.02630 1.89710 A11 1.87080 0.01138 0.00000 0.01951 0.01960 1.89040 A12 1.87700 -0.00966 0.00000 -0.01822 -0.01842 1.85858 A13 2.09429 -0.03706 0.00000 -0.04647 -0.04568 2.04861 A14 1.87080 0.01138 0.00000 0.01952 0.01961 1.89041 A15 1.87080 0.01767 0.00000 0.02689 0.02632 1.89713 A16 1.87080 0.01524 0.00000 0.02036 0.02030 1.89111 A17 1.87080 0.00359 0.00000 -0.00160 -0.00142 1.86938 A18 1.87700 -0.00966 0.00000 -0.01821 -0.01841 1.85858 A19 2.02687 0.01400 0.00000 0.02836 0.02799 2.05486 A20 2.09459 -0.00271 0.00000 -0.00312 -0.00331 2.09128 A21 2.07164 -0.00813 0.00000 -0.01264 -0.01262 2.05902 A22 2.07198 0.02554 0.00000 0.02814 0.02718 2.09915 A23 2.09453 -0.01053 0.00000 -0.00869 -0.00847 2.08607 A24 2.09471 -0.01335 0.00000 -0.01397 -0.01360 2.08111 D1 0.44329 -0.00847 0.00000 -0.03139 -0.03100 0.41229 D2 3.14099 -0.00171 0.00000 -0.00275 -0.00252 3.13846 D3 -2.92233 -0.00145 0.00000 -0.00495 -0.00456 -2.92690 D4 -0.22464 0.00532 0.00000 0.02369 0.02391 -0.20073 D5 -0.44765 0.00999 0.00000 0.04240 0.04290 -0.40476 D6 2.91751 0.00333 0.00000 0.01666 0.01705 2.93455 D7 2.91793 0.00335 0.00000 0.01667 0.01705 2.93498 D8 -0.00010 -0.00331 0.00000 -0.00907 -0.00879 -0.00889 D9 -0.44977 0.00105 0.00000 0.01229 0.01240 -0.43737 D10 1.68640 0.00120 0.00000 0.01359 0.01399 1.70039 D11 -2.58595 -0.00078 0.00000 0.00171 0.00188 -2.58407 D12 -3.14120 -0.00443 0.00000 -0.01434 -0.01433 3.12766 D13 -1.00503 -0.00428 0.00000 -0.01304 -0.01273 -1.01776 D14 1.00581 -0.00626 0.00000 -0.02492 -0.02484 0.98096 D15 0.47333 -0.00973 0.00000 -0.02134 -0.02122 0.45211 D16 2.60951 -0.00604 0.00000 -0.01037 -0.01037 2.59914 D17 -1.66284 -0.00303 0.00000 -0.00878 -0.00853 -1.67137 D18 -1.66284 -0.00302 0.00000 -0.00877 -0.00853 -1.67137 D19 0.47333 0.00067 0.00000 0.00220 0.00233 0.47566 D20 2.48417 0.00368 0.00000 0.00380 0.00416 2.48834 D21 2.60951 -0.00602 0.00000 -0.01035 -0.01034 2.59917 D22 -1.53751 -0.00233 0.00000 0.00062 0.00052 -1.53699 D23 0.47333 0.00068 0.00000 0.00222 0.00235 0.47569 D24 -0.44872 0.00101 0.00000 0.01219 0.01230 -0.43642 D25 -3.14158 -0.00444 0.00000 -0.01431 -0.01429 3.12731 D26 -2.58489 -0.00080 0.00000 0.00163 0.00180 -2.58309 D27 1.00543 -0.00625 0.00000 -0.02487 -0.02479 0.98064 D28 1.68745 0.00118 0.00000 0.01351 0.01391 1.70136 D29 -1.00541 -0.00427 0.00000 -0.01299 -0.01268 -1.01809 D30 0.44229 -0.00847 0.00000 -0.03134 -0.03094 0.41135 D31 -2.92289 -0.00144 0.00000 -0.00490 -0.00451 -2.92740 D32 3.14132 -0.00174 0.00000 -0.00283 -0.00260 3.13872 D33 -0.22386 0.00529 0.00000 0.02360 0.02383 -0.20003 Item Value Threshold Converged? Maximum Force 0.149665 0.000450 NO RMS Force 0.031297 0.000300 NO Maximum Displacement 0.171615 0.001800 NO RMS Displacement 0.054442 0.001200 NO Predicted change in Energy=-6.218257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.462796 0.721601 -0.014984 2 6 0 -1.085313 0.707144 -0.273198 3 6 0 -0.333196 1.915498 0.007996 4 6 0 -1.073441 3.197837 -0.009177 5 6 0 -2.496100 3.150757 0.271639 6 6 0 -3.172304 1.950576 0.014262 7 1 0 -3.017580 -0.220949 -0.021743 8 1 0 -0.575479 -0.261173 -0.283889 9 1 0 0.124578 1.787723 0.994270 10 1 0 -0.602689 3.876283 0.709083 11 1 0 -3.079639 4.076603 0.282640 12 1 0 -4.265973 1.941473 0.021252 13 1 0 -0.954892 3.658332 -0.995331 14 1 0 0.489955 1.983984 -0.710013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401550 0.000000 3 C 2.441539 1.450817 0.000000 4 C 2.839381 2.504676 1.480761 0.000000 5 C 2.446233 2.873745 2.504701 1.450873 0.000000 6 C 1.419379 2.446281 2.839332 2.441606 1.401402 7 H 1.093724 2.158296 3.430919 3.932929 3.424385 8 H 2.144789 1.094387 2.209478 3.505451 3.954574 9 H 2.974847 2.058631 1.094815 2.104894 3.041054 10 H 3.733134 3.352797 2.099721 1.094437 2.074308 11 H 3.424195 3.954687 3.505532 2.209574 1.094454 12 H 2.177349 3.424452 3.932885 3.430983 2.158127 13 H 3.443725 3.041052 2.104909 1.094810 2.058681 14 H 3.285637 2.074270 1.094443 2.099718 3.352838 6 7 8 9 10 6 C 0.000000 7 H 2.177328 0.000000 8 H 3.424066 2.456460 0.000000 9 H 3.443308 3.865256 2.514308 0.000000 10 H 3.285430 4.811768 4.255029 2.229873 0.000000 11 H 2.144902 4.308764 5.040642 4.001549 2.521362 12 H 1.093729 2.497279 4.308655 4.499705 4.199554 13 H 2.975336 4.500153 4.001577 2.936485 1.754017 14 H 3.733340 4.199791 2.521400 1.754024 2.605475 11 12 13 14 11 H 0.000000 12 H 2.456520 0.000000 13 H 2.514500 3.865787 0.000000 14 H 4.255163 4.812007 2.229894 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.267915 0.709013 0.058667 2 6 0 0.081176 1.431484 -0.125798 3 6 0 -1.173355 0.733901 0.084912 4 6 0 -1.171399 -0.737104 -0.084771 5 6 0 0.085196 -1.431264 0.125334 6 6 0 1.269861 -0.705521 -0.058496 7 1 0 2.218896 1.247059 0.107403 8 1 0 0.122282 2.520326 -0.023736 9 1 0 -1.506158 0.969521 1.100956 10 1 0 -1.917651 -1.162480 0.593431 11 1 0 0.129155 -2.520090 0.023566 12 1 0 2.222307 -1.240983 -0.107169 13 1 0 -1.504066 -0.973654 -1.100638 14 1 0 -1.921122 1.157238 -0.592906 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1832783 5.1304249 2.6823793 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.6790149677 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001566 0.000010 0.000484 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.601131781961E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0030 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 0.056212934 -0.027507278 -0.037769984 2 6 -0.077654310 -0.033483720 0.037093761 3 6 0.034917719 -0.012163791 -0.007916659 4 6 0.006873761 0.036321544 0.007894157 5 6 -0.067726087 -0.050397276 -0.036957499 6 6 0.004239524 0.062381178 0.037683740 7 1 0.000532683 0.003883378 0.000968617 8 1 0.001289175 0.006070610 -0.008401736 9 1 0.008632390 -0.003153816 0.012202213 10 1 0.007878100 0.011238779 0.006019304 11 1 0.005915203 -0.001957278 0.008364409 12 1 0.003623695 -0.001490996 -0.000966346 13 1 0.001589504 0.009052836 -0.012199627 14 1 0.013675709 0.001205832 -0.006014353 ------------------------------------------------------------------- Cartesian Forces: Max 0.077654310 RMS 0.027480527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048536700 RMS 0.013641800 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.70D-02 DEPred=-6.22D-02 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4384D-01 Trust test= 9.16D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01667 0.01843 0.01923 0.02063 0.02167 Eigenvalues --- 0.02175 0.02208 0.04445 0.04856 0.06576 Eigenvalues --- 0.06848 0.10503 0.10724 0.10793 0.12715 Eigenvalues --- 0.14600 0.14664 0.15664 0.15805 0.19935 Eigenvalues --- 0.20230 0.22095 0.33625 0.33715 0.33726 Eigenvalues --- 0.33735 0.34739 0.36339 0.37230 0.37230 Eigenvalues --- 0.37230 0.37719 0.44332 0.44758 0.46121 Eigenvalues --- 0.59987 RFO step: Lambda=-2.48917756D-02 EMin= 1.66650307D-02 Quartic linear search produced a step of 0.93169. Iteration 1 RMS(Cart)= 0.05275661 RMS(Int)= 0.01002030 Iteration 2 RMS(Cart)= 0.00864309 RMS(Int)= 0.00434178 Iteration 3 RMS(Cart)= 0.00010538 RMS(Int)= 0.00434060 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00434060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64855 -0.04667 -0.08952 -0.07305 -0.16433 2.48422 R2 2.68224 0.02704 0.04322 0.02575 0.06624 2.74847 R3 2.06684 -0.00362 -0.01036 -0.00110 -0.01146 2.05538 R4 2.74165 0.03900 0.09878 -0.00761 0.09325 2.83490 R5 2.06809 -0.00469 -0.00928 -0.00857 -0.01784 2.05025 R6 2.79823 0.04854 0.15024 -0.05446 0.09732 2.89556 R7 2.06890 0.01497 0.04369 -0.00296 0.04073 2.10963 R8 2.06820 0.01431 0.04304 -0.00501 0.03802 2.10622 R9 2.74175 0.03895 0.09868 -0.00760 0.09316 2.83491 R10 2.06819 0.01431 0.04303 -0.00500 0.03803 2.10621 R11 2.06889 0.01497 0.04368 -0.00295 0.04073 2.10962 R12 2.64827 -0.04656 -0.08925 -0.07282 -0.16382 2.48444 R13 2.06822 -0.00473 -0.00934 -0.00865 -0.01800 2.05022 R14 2.06685 -0.00362 -0.01034 -0.00110 -0.01145 2.05540 A1 2.09904 0.00790 0.02534 0.00387 0.01705 2.11609 A2 2.08117 -0.00151 -0.01271 0.03679 0.02252 2.10369 A3 2.08604 -0.00526 -0.00786 -0.01318 -0.02273 2.06331 A4 2.05467 0.00999 0.02614 0.06123 0.07878 2.13345 A5 2.05872 -0.00120 -0.01176 0.04447 0.02757 2.08629 A6 2.09130 -0.00617 -0.00305 -0.03534 -0.04673 2.04457 A7 2.04864 -0.01588 -0.04253 -0.01063 -0.05205 1.99659 A8 1.86937 0.00115 -0.00133 -0.00490 -0.00248 1.86689 A9 1.89112 0.00883 0.01893 0.03103 0.04633 1.93745 A10 1.89710 0.00736 0.02450 -0.00548 0.01462 1.91172 A11 1.89040 0.00333 0.01826 -0.00629 0.01573 1.90613 A12 1.85858 -0.00408 -0.01716 -0.00321 -0.02067 1.83792 A13 2.04861 -0.01588 -0.04256 -0.01061 -0.05207 1.99655 A14 1.89041 0.00333 0.01827 -0.00632 0.01572 1.90612 A15 1.89713 0.00736 0.02452 -0.00549 0.01463 1.91176 A16 1.89111 0.00882 0.01892 0.03102 0.04631 1.93741 A17 1.86938 0.00115 -0.00133 -0.00488 -0.00245 1.86693 A18 1.85858 -0.00408 -0.01716 -0.00320 -0.02066 1.83793 A19 2.05486 0.00997 0.02608 0.06103 0.07858 2.13344 A20 2.09128 -0.00617 -0.00308 -0.03543 -0.04678 2.04451 A21 2.05902 -0.00121 -0.01176 0.04424 0.02741 2.08643 A22 2.09915 0.00789 0.02532 0.00377 0.01694 2.11609 A23 2.08607 -0.00526 -0.00789 -0.01321 -0.02277 2.06329 A24 2.08111 -0.00150 -0.01267 0.03682 0.02260 2.10371 D1 0.41229 -0.00709 -0.02888 -0.19672 -0.22658 0.18571 D2 3.13846 -0.00203 -0.00235 -0.02899 -0.02471 3.11375 D3 -2.92690 -0.00115 -0.00425 -0.03970 -0.04389 -2.97079 D4 -0.20073 0.00391 0.02228 0.12803 0.15798 -0.04274 D5 -0.40476 0.00997 0.03997 0.26718 0.30569 -0.09906 D6 2.93455 0.00359 0.01588 0.10427 0.12231 3.05687 D7 2.93498 0.00359 0.01589 0.10408 0.12211 3.05710 D8 -0.00889 -0.00279 -0.00819 -0.05882 -0.06127 -0.07016 D9 -0.43737 0.00163 0.01155 0.08594 0.10095 -0.33643 D10 1.70039 0.00127 0.01304 0.06733 0.08340 1.78380 D11 -2.58407 0.00143 0.00175 0.07632 0.08096 -2.50311 D12 3.12766 -0.00484 -0.01335 -0.10522 -0.11376 3.01389 D13 -1.01776 -0.00521 -0.01186 -0.12382 -0.13131 -1.14907 D14 0.98096 -0.00504 -0.02315 -0.11483 -0.13375 0.84721 D15 0.45211 -0.00658 -0.01977 -0.05372 -0.06701 0.38510 D16 2.59914 -0.00358 -0.00966 -0.02509 -0.03083 2.56831 D17 -1.67137 -0.00275 -0.00795 -0.03511 -0.03897 -1.71034 D18 -1.67137 -0.00275 -0.00794 -0.03507 -0.03893 -1.71029 D19 0.47566 0.00026 0.00217 -0.00645 -0.00275 0.47292 D20 2.48834 0.00109 0.00388 -0.01646 -0.01089 2.47745 D21 2.59917 -0.00357 -0.00963 -0.02506 -0.03077 2.56840 D22 -1.53699 -0.00057 0.00048 0.00356 0.00541 -1.53158 D23 0.47569 0.00026 0.00219 -0.00645 -0.00273 0.47295 D24 -0.43642 0.00161 0.01146 0.08543 0.10037 -0.33605 D25 3.12731 -0.00483 -0.01331 -0.10490 -0.11341 3.01390 D26 -2.58309 0.00141 0.00168 0.07585 0.08043 -2.50267 D27 0.98064 -0.00503 -0.02310 -0.11448 -0.13335 0.84728 D28 1.70136 0.00125 0.01296 0.06685 0.08285 1.78422 D29 -1.01809 -0.00519 -0.01181 -0.12349 -0.13093 -1.14901 D30 0.41135 -0.00708 -0.02883 -0.19624 -0.22602 0.18533 D31 -2.92740 -0.00114 -0.00421 -0.03942 -0.04353 -2.97093 D32 3.13872 -0.00205 -0.00243 -0.02918 -0.02499 3.11372 D33 -0.20003 0.00389 0.02220 0.12764 0.15750 -0.04254 Item Value Threshold Converged? Maximum Force 0.048537 0.000450 NO RMS Force 0.013642 0.000300 NO Maximum Displacement 0.152705 0.001800 NO RMS Displacement 0.058382 0.001200 NO Predicted change in Energy=-2.538272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452220 0.712310 -0.079837 2 6 0 -1.144228 0.691893 -0.209793 3 6 0 -0.297340 1.907056 0.028212 4 6 0 -1.062833 3.233153 -0.029345 5 6 0 -2.538666 3.107452 0.208622 6 6 0 -3.175065 1.964361 0.079006 7 1 0 -3.024264 -0.212488 -0.102551 8 1 0 -0.630556 -0.259429 -0.300522 9 1 0 0.167475 1.787827 1.036186 10 1 0 -0.602755 3.953579 0.685887 11 1 0 -3.105546 4.028046 0.299342 12 1 0 -4.261997 1.931362 0.101803 13 1 0 -0.933564 3.695365 -1.037273 14 1 0 0.556689 1.945201 -0.686933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314590 0.000000 3 C 2.466293 1.500163 0.000000 4 C 2.878819 2.548959 1.532262 0.000000 5 C 2.413998 2.820364 2.548930 1.500171 0.000000 6 C 1.454430 2.413892 2.878744 2.466394 1.314710 7 H 1.087659 2.089005 3.456253 3.965478 3.369665 8 H 2.076400 1.084944 2.216473 3.529664 3.903331 9 H 3.043854 2.115207 1.116369 2.176691 3.122415 10 H 3.809551 3.425497 2.171191 1.114559 2.165979 11 H 3.400693 3.903319 3.529608 2.216432 1.084932 12 H 2.189606 3.369549 3.965415 3.456373 2.089132 13 H 3.481611 3.122490 2.176715 1.116364 2.115242 14 H 3.307887 2.166002 1.114564 2.171196 3.425502 6 7 8 9 10 6 C 0.000000 7 H 2.189606 0.000000 8 H 3.400560 2.402339 0.000000 9 H 3.481369 3.935122 2.571944 0.000000 10 H 3.307881 4.882772 4.327032 2.325176 0.000000 11 H 2.076578 4.260311 4.986768 4.034128 2.533560 12 H 1.087672 2.483916 4.260140 4.529228 4.221442 13 H 3.044139 4.529464 4.034229 3.024933 1.773525 14 H 3.809595 4.221416 2.533625 1.773525 2.694907 11 12 13 14 11 H 0.000000 12 H 2.402600 0.000000 13 H 2.571911 3.935438 0.000000 14 H 4.327002 4.882831 2.325223 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.259087 0.725563 -0.012320 2 6 0 0.137368 1.407735 -0.079663 3 6 0 -1.204419 0.761167 0.099345 4 6 0 -1.206392 -0.758162 -0.099305 5 6 0 0.133786 -1.408131 0.079510 6 6 0 1.257294 -0.728656 0.012395 7 1 0 2.217519 1.239172 0.012538 8 1 0 0.169497 2.492163 -0.070249 9 1 0 -1.546998 1.002772 1.134017 10 1 0 -1.965566 -1.215445 0.576558 11 1 0 0.163101 -2.492626 0.070086 12 1 0 2.214476 -1.244616 -0.012484 13 1 0 -1.549796 -0.998925 -1.133894 14 1 0 -1.962579 1.220401 -0.576340 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1350923 5.0808863 2.6520550 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2890188278 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001000 0.000011 0.001314 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.370190710742E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 1.0019 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 -0.035844922 -0.006838666 -0.003265689 2 6 0.036802263 -0.002599452 0.009740048 3 6 0.007956581 -0.002930772 -0.003164144 4 6 0.001423336 0.008343842 0.003158130 5 6 0.016080923 0.033009768 -0.009740125 6 6 -0.023780057 -0.027455590 0.003277282 7 1 -0.004824275 0.000083109 -0.001750261 8 1 0.006889578 -0.000174338 -0.004552397 9 1 -0.000473767 0.000293670 -0.001259164 10 1 -0.002419071 -0.001814227 -0.001513558 11 1 0.003282429 0.006040671 0.004542403 12 1 -0.002325693 -0.004210603 0.001755107 13 1 0.000017045 -0.000559008 0.001258866 14 1 -0.002784371 -0.001188403 0.001513504 ------------------------------------------------------------------- Cartesian Forces: Max 0.036802263 RMS 0.011902748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043938515 RMS 0.007917522 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.31D-02 DEPred=-2.54D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 8.4853D-01 2.2479D+00 Trust test= 9.10D-01 RLast= 7.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01612 0.01760 0.01832 0.01897 0.01917 Eigenvalues --- 0.01999 0.02196 0.04587 0.04911 0.06622 Eigenvalues --- 0.06919 0.10243 0.10352 0.10513 0.12656 Eigenvalues --- 0.14787 0.15668 0.15932 0.15999 0.20636 Eigenvalues --- 0.21242 0.22010 0.33712 0.33725 0.33726 Eigenvalues --- 0.33751 0.36244 0.37204 0.37230 0.37230 Eigenvalues --- 0.37529 0.43008 0.44633 0.45911 0.51098 Eigenvalues --- 0.53796 RFO step: Lambda=-1.09307500D-02 EMin= 1.61241789D-02 Quartic linear search produced a step of -0.11637. Iteration 1 RMS(Cart)= 0.03588962 RMS(Int)= 0.00135782 Iteration 2 RMS(Cart)= 0.00132748 RMS(Int)= 0.00051853 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00051853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48422 0.04394 0.01912 0.06177 0.08089 2.56511 R2 2.74847 0.00768 -0.00771 0.02873 0.02103 2.76951 R3 2.05538 0.00250 0.00133 0.00343 0.00477 2.06015 R4 2.83490 0.00240 -0.01085 0.02405 0.01321 2.84811 R5 2.05025 0.00380 0.00208 0.00546 0.00753 2.05778 R6 2.89556 0.00804 -0.01133 0.03621 0.02485 2.92040 R7 2.10963 -0.00137 -0.00474 0.00638 0.00164 2.11127 R8 2.10622 -0.00315 -0.00442 0.00199 -0.00243 2.10379 R9 2.83491 0.00241 -0.01084 0.02404 0.01321 2.84812 R10 2.10621 -0.00314 -0.00442 0.00200 -0.00243 2.10378 R11 2.10962 -0.00137 -0.00474 0.00638 0.00164 2.11126 R12 2.48444 0.04375 0.01906 0.06137 0.08044 2.56488 R13 2.05022 0.00379 0.00209 0.00542 0.00751 2.05774 R14 2.05540 0.00249 0.00133 0.00340 0.00473 2.06014 A1 2.11609 -0.00455 -0.00198 -0.00641 -0.00835 2.10774 A2 2.10369 0.00631 -0.00262 0.02723 0.02479 2.12848 A3 2.06331 -0.00176 0.00264 -0.01987 -0.01701 2.04630 A4 2.13345 0.00017 -0.00917 0.01940 0.00889 2.14235 A5 2.08629 0.00591 -0.00321 0.03730 0.03305 2.11934 A6 2.04457 -0.00550 0.00544 -0.03086 -0.02665 2.01792 A7 1.99659 0.00470 0.00606 0.00103 0.00700 2.00358 A8 1.86689 -0.00131 0.00029 -0.00543 -0.00514 1.86175 A9 1.93745 -0.00235 -0.00539 0.00185 -0.00354 1.93391 A10 1.91172 -0.00110 -0.00170 0.00356 0.00192 1.91364 A11 1.90613 -0.00093 -0.00183 0.00364 0.00180 1.90792 A12 1.83792 0.00068 0.00240 -0.00535 -0.00296 1.83496 A13 1.99655 0.00473 0.00606 0.00110 0.00706 2.00361 A14 1.90612 -0.00094 -0.00183 0.00361 0.00176 1.90789 A15 1.91176 -0.00111 -0.00170 0.00355 0.00192 1.91367 A16 1.93741 -0.00236 -0.00539 0.00183 -0.00356 1.93386 A17 1.86693 -0.00132 0.00028 -0.00544 -0.00516 1.86178 A18 1.83793 0.00068 0.00240 -0.00536 -0.00296 1.83496 A19 2.13344 0.00021 -0.00914 0.01943 0.00896 2.14239 A20 2.04451 -0.00551 0.00544 -0.03085 -0.02663 2.01788 A21 2.08643 0.00587 -0.00319 0.03712 0.03290 2.11932 A22 2.11609 -0.00454 -0.00197 -0.00641 -0.00833 2.10776 A23 2.06329 -0.00175 0.00265 -0.01985 -0.01699 2.04631 A24 2.10371 0.00630 -0.00263 0.02719 0.02474 2.12845 D1 0.18571 -0.00220 0.02637 -0.12925 -0.10372 0.08199 D2 3.11375 0.00039 0.00288 0.01137 0.01497 3.12872 D3 -2.97079 -0.00154 0.00511 -0.05327 -0.04859 -3.01937 D4 -0.04274 0.00104 -0.01838 0.08734 0.07010 0.02736 D5 -0.09906 0.00280 -0.03557 0.16922 0.13353 0.03447 D6 3.05687 0.00209 -0.01423 0.09474 0.08071 3.13758 D7 3.05710 0.00209 -0.01421 0.09456 0.08057 3.13767 D8 -0.07016 0.00138 0.00713 0.02009 0.02775 -0.04241 D9 -0.33643 0.00155 -0.01175 0.05983 0.04757 -0.28886 D10 1.78380 0.00220 -0.00971 0.06110 0.05074 1.83454 D11 -2.50311 0.00107 -0.00942 0.05265 0.04262 -2.46049 D12 3.01389 -0.00228 0.01324 -0.08534 -0.07140 2.94249 D13 -1.14907 -0.00163 0.01528 -0.08407 -0.06822 -1.21729 D14 0.84721 -0.00276 0.01556 -0.09252 -0.07635 0.77086 D15 0.38510 0.00048 0.00780 -0.02250 -0.01482 0.37028 D16 2.56831 0.00013 0.00359 -0.01637 -0.01283 2.55548 D17 -1.71034 -0.00019 0.00454 -0.01883 -0.01435 -1.72469 D18 -1.71029 -0.00019 0.00453 -0.01880 -0.01432 -1.72462 D19 0.47292 -0.00054 0.00032 -0.01267 -0.01234 0.46058 D20 2.47745 -0.00085 0.00127 -0.01512 -0.01385 2.46359 D21 2.56840 0.00012 0.00358 -0.01637 -0.01284 2.55556 D22 -1.53158 -0.00023 -0.00063 -0.01024 -0.01085 -1.54243 D23 0.47295 -0.00054 0.00032 -0.01270 -0.01237 0.46059 D24 -0.33605 0.00155 -0.01168 0.05946 0.04726 -0.28879 D25 3.01390 -0.00227 0.01320 -0.08516 -0.07128 2.94262 D26 -2.50267 0.00106 -0.00936 0.05229 0.04231 -2.46035 D27 0.84728 -0.00276 0.01552 -0.09234 -0.07622 0.77106 D28 1.78422 0.00219 -0.00964 0.06075 0.05046 1.83468 D29 -1.14901 -0.00163 0.01524 -0.08387 -0.06807 -1.21709 D30 0.18533 -0.00219 0.02630 -0.12887 -0.10341 0.08191 D31 -2.97093 -0.00154 0.00507 -0.05307 -0.04842 -3.01936 D32 3.11372 0.00039 0.00291 0.01124 0.01485 3.12857 D33 -0.04254 0.00104 -0.01833 0.08704 0.06984 0.02730 Item Value Threshold Converged? Maximum Force 0.043939 0.000450 NO RMS Force 0.007918 0.000300 NO Maximum Displacement 0.100366 0.001800 NO RMS Displacement 0.035904 0.001200 NO Predicted change in Energy=-6.614066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483345 0.691100 -0.101865 2 6 0 -1.128175 0.676201 -0.178149 3 6 0 -0.285750 1.906731 0.040082 4 6 0 -1.057369 3.243254 -0.041197 5 6 0 -2.544255 3.129045 0.177114 6 6 0 -3.208991 1.948142 0.100997 7 1 0 -3.074046 -0.223885 -0.150568 8 1 0 -0.577445 -0.252908 -0.316797 9 1 0 0.178706 1.802065 1.050796 10 1 0 -0.608041 3.971717 0.670720 11 1 0 -3.073435 4.070587 0.315623 12 1 0 -4.296742 1.894216 0.149752 13 1 0 -0.915786 3.697848 -1.051892 14 1 0 0.569805 1.931577 -0.671812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357398 0.000000 3 C 2.515419 1.507153 0.000000 4 C 2.924137 2.571679 1.545411 0.000000 5 C 2.454610 2.854459 2.571707 1.507161 0.000000 6 C 1.465560 2.454700 2.924170 2.515356 1.357277 7 H 1.090182 2.144138 3.514323 4.012481 3.410306 8 H 2.137710 1.088931 2.208278 3.539694 3.943336 9 H 3.106347 2.117974 1.117237 2.190287 3.152573 10 H 3.856955 3.442607 2.183058 1.113274 2.168564 11 H 3.455927 3.943311 3.539687 2.208240 1.088907 12 H 2.190709 3.410410 4.012511 3.514243 2.144006 13 H 3.521410 3.152600 2.190309 1.117231 2.117996 14 H 3.344450 2.168595 1.113276 2.183087 3.442669 6 7 8 9 10 6 C 0.000000 7 H 2.190706 0.000000 8 H 3.456040 2.502297 0.000000 9 H 3.521357 4.015986 2.581664 0.000000 10 H 3.344307 4.935460 4.338615 2.338978 0.000000 11 H 2.137572 4.319701 5.032150 4.032753 2.492798 12 H 1.090178 2.464047 4.319836 4.566182 4.265435 13 H 3.106351 4.566230 4.032780 3.035326 1.771187 14 H 3.857046 4.265601 2.492828 1.771189 2.711436 11 12 13 14 11 H 0.000000 12 H 2.502116 0.000000 13 H 2.581566 4.015956 0.000000 14 H 4.338616 4.935549 2.339050 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.290420 0.732434 -0.038219 2 6 0 0.123867 1.426278 -0.054404 3 6 0 -1.220582 0.764593 0.107279 4 6 0 -1.219748 -0.765853 -0.107275 5 6 0 0.125416 -1.426107 0.054375 6 6 0 1.291155 -0.731130 0.038249 7 1 0 2.259193 1.232380 -0.043754 8 1 0 0.110861 2.514216 -0.099050 9 1 0 -1.570570 0.998572 1.142161 10 1 0 -1.972820 -1.232576 0.566841 11 1 0 0.113543 -2.514039 0.098884 12 1 0 2.260418 -1.230113 0.043749 13 1 0 -1.569569 -1.000254 -1.142112 14 1 0 -1.974225 1.230523 -0.566748 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0400904 4.9140425 2.5817342 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.2824536449 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000511 0.000004 -0.000890 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.328133227525E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0017 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 0.016567368 0.003417202 0.001451717 2 6 -0.015756460 0.003396094 0.004591436 3 6 -0.002642696 -0.001746217 -0.000112435 4 6 -0.002826430 -0.001410711 0.000117984 5 6 -0.004864139 -0.015230512 -0.004590122 6 6 0.011187650 0.012515005 -0.001464657 7 1 0.001161878 0.002240088 -0.002413084 8 1 -0.000213319 0.001842362 -0.001092382 9 1 -0.001235670 0.001232631 -0.001855716 10 1 -0.002378780 -0.002597649 -0.001115099 11 1 0.001483407 -0.001085906 0.001098465 12 1 0.002511579 -0.000122512 0.002414509 13 1 0.000449201 -0.001688505 0.001854553 14 1 -0.003443591 -0.000761370 0.001114832 ------------------------------------------------------------------- Cartesian Forces: Max 0.016567368 RMS 0.005397727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020186637 RMS 0.003911522 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.21D-03 DEPred=-6.61D-03 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 1.4270D+00 1.0998D+00 Trust test= 6.36D-01 RLast= 3.67D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01607 0.01739 0.01759 0.01850 0.01956 Eigenvalues --- 0.01990 0.02192 0.04562 0.04879 0.06601 Eigenvalues --- 0.06896 0.10324 0.10421 0.10586 0.12741 Eigenvalues --- 0.14718 0.15935 0.15968 0.15992 0.20950 Eigenvalues --- 0.21477 0.22003 0.33707 0.33717 0.33726 Eigenvalues --- 0.33762 0.36230 0.37196 0.37230 0.37230 Eigenvalues --- 0.37525 0.43046 0.44652 0.45679 0.51115 Eigenvalues --- 0.77053 RFO step: Lambda=-1.34724578D-03 EMin= 1.60652729D-02 Quartic linear search produced a step of -0.21249. Iteration 1 RMS(Cart)= 0.01726212 RMS(Int)= 0.00030351 Iteration 2 RMS(Cart)= 0.00026536 RMS(Int)= 0.00014388 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56511 -0.02019 -0.01719 -0.00821 -0.02535 2.53976 R2 2.76951 -0.00489 -0.00447 -0.00239 -0.00676 2.76275 R3 2.06015 -0.00240 -0.00101 -0.00368 -0.00469 2.05545 R4 2.84811 -0.00805 -0.00281 -0.00856 -0.01143 2.83668 R5 2.05778 -0.00154 -0.00160 -0.00034 -0.00194 2.05584 R6 2.92040 -0.00626 -0.00528 0.00060 -0.00475 2.91565 R7 2.11127 -0.00231 -0.00035 -0.00431 -0.00466 2.10661 R8 2.10379 -0.00338 0.00052 -0.00797 -0.00746 2.09633 R9 2.84812 -0.00806 -0.00281 -0.00858 -0.01144 2.83668 R10 2.10378 -0.00337 0.00052 -0.00796 -0.00745 2.09634 R11 2.11126 -0.00231 -0.00035 -0.00431 -0.00466 2.10660 R12 2.56488 -0.02004 -0.01709 -0.00804 -0.02509 2.53979 R13 2.05774 -0.00152 -0.00160 -0.00030 -0.00189 2.05584 R14 2.06014 -0.00239 -0.00101 -0.00367 -0.00467 2.05546 A1 2.10774 0.00159 0.00177 0.00091 0.00294 2.11068 A2 2.12848 -0.00086 -0.00527 0.00615 0.00065 2.12913 A3 2.04630 -0.00071 0.00362 -0.00631 -0.00293 2.04337 A4 2.14235 -0.00061 -0.00189 -0.00065 -0.00213 2.14021 A5 2.11934 0.00098 -0.00702 0.01527 0.00839 2.12773 A6 2.01792 -0.00032 0.00566 -0.00982 -0.00398 2.01394 A7 2.00358 -0.00105 -0.00149 0.00038 -0.00108 2.00250 A8 1.86175 0.00087 0.00109 0.00466 0.00569 1.86744 A9 1.93391 -0.00022 0.00075 -0.00906 -0.00826 1.92565 A10 1.91364 -0.00021 -0.00041 -0.00036 -0.00073 1.91291 A11 1.90792 0.00034 -0.00038 0.00021 -0.00027 1.90765 A12 1.83496 0.00038 0.00063 0.00477 0.00542 1.84038 A13 2.00361 -0.00107 -0.00150 0.00035 -0.00112 2.00249 A14 1.90789 0.00035 -0.00037 0.00022 -0.00025 1.90764 A15 1.91367 -0.00020 -0.00041 -0.00037 -0.00073 1.91294 A16 1.93386 -0.00021 0.00076 -0.00903 -0.00823 1.92563 A17 1.86178 0.00088 0.00110 0.00465 0.00569 1.86746 A18 1.83496 0.00038 0.00063 0.00477 0.00542 1.84038 A19 2.14239 -0.00063 -0.00190 -0.00068 -0.00218 2.14021 A20 2.01788 -0.00031 0.00566 -0.00979 -0.00397 2.01391 A21 2.11932 0.00099 -0.00699 0.01528 0.00843 2.12775 A22 2.10776 0.00158 0.00177 0.00090 0.00293 2.11069 A23 2.04631 -0.00072 0.00361 -0.00632 -0.00296 2.04335 A24 2.12845 -0.00085 -0.00526 0.00618 0.00068 2.12913 D1 0.08199 -0.00035 0.02204 -0.03596 -0.01373 0.06826 D2 3.12872 0.00034 -0.00318 0.02698 0.02363 -3.13084 D3 -3.01937 -0.00095 0.01032 -0.05868 -0.04831 -3.06768 D4 0.02736 -0.00025 -0.01490 0.00425 -0.01096 0.01640 D5 0.03447 0.00086 -0.02837 0.04801 0.01980 0.05427 D6 3.13758 0.00143 -0.01715 0.07002 0.05283 -3.09278 D7 3.13767 0.00143 -0.01712 0.06997 0.05281 -3.09271 D8 -0.04241 0.00199 -0.00590 0.09198 0.08584 0.04343 D9 -0.28886 -0.00014 -0.01011 0.01318 0.00310 -0.28576 D10 1.83454 -0.00044 -0.01078 0.01635 0.00563 1.84017 D11 -2.46049 0.00039 -0.00906 0.02003 0.01101 -2.44948 D12 2.94249 -0.00086 0.01517 -0.04761 -0.03262 2.90987 D13 -1.21729 -0.00116 0.01450 -0.04444 -0.03009 -1.24738 D14 0.77086 -0.00034 0.01622 -0.04076 -0.02471 0.74615 D15 0.37028 0.00033 0.00315 -0.00020 0.00286 0.37314 D16 2.55548 -0.00047 0.00273 -0.01181 -0.00914 2.54634 D17 -1.72469 0.00007 0.00305 -0.00618 -0.00320 -1.72789 D18 -1.72462 0.00006 0.00304 -0.00622 -0.00324 -1.72785 D19 0.46058 -0.00073 0.00262 -0.01783 -0.01523 0.44535 D20 2.46359 -0.00019 0.00294 -0.01221 -0.00929 2.45431 D21 2.55556 -0.00047 0.00273 -0.01184 -0.00917 2.54639 D22 -1.54243 -0.00127 0.00231 -0.02345 -0.02117 -1.56360 D23 0.46059 -0.00073 0.00263 -0.01783 -0.01522 0.44536 D24 -0.28879 -0.00014 -0.01004 0.01314 0.00313 -0.28566 D25 2.94262 -0.00086 0.01515 -0.04764 -0.03267 2.90995 D26 -2.46035 0.00039 -0.00899 0.01998 0.01101 -2.44934 D27 0.77106 -0.00034 0.01620 -0.04080 -0.02479 0.74628 D28 1.83468 -0.00044 -0.01072 0.01628 0.00562 1.84031 D29 -1.21709 -0.00116 0.01446 -0.04450 -0.03018 -1.24726 D30 0.08191 -0.00035 0.02197 -0.03592 -0.01375 0.06816 D31 -3.01936 -0.00095 0.01029 -0.05869 -0.04835 -3.06771 D32 3.12857 0.00035 -0.00315 0.02701 0.02369 -3.13093 D33 0.02730 -0.00025 -0.01484 0.00424 -0.01091 0.01639 Item Value Threshold Converged? Maximum Force 0.020187 0.000450 NO RMS Force 0.003912 0.000300 NO Maximum Displacement 0.072276 0.001800 NO RMS Displacement 0.017350 0.001200 NO Predicted change in Energy=-1.094896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473820 0.698410 -0.100350 2 6 0 -1.131491 0.678180 -0.163866 3 6 0 -0.292654 1.904785 0.048526 4 6 0 -1.062480 3.238299 -0.049635 5 6 0 -2.544172 3.125264 0.162819 6 6 0 -3.197900 1.952675 0.099460 7 1 0 -3.068608 -0.207952 -0.188815 8 1 0 -0.577112 -0.244446 -0.321855 9 1 0 0.168926 1.812931 1.059080 10 1 0 -0.625415 3.967302 0.663210 11 1 0 -3.065912 4.066746 0.320728 12 1 0 -4.280229 1.890823 0.187992 13 1 0 -0.911224 3.683967 -1.060180 14 1 0 0.557221 1.918707 -0.664309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343984 0.000000 3 C 2.496997 1.501106 0.000000 4 C 2.906113 2.563595 1.542896 0.000000 5 C 2.442096 2.844400 2.563585 1.501108 0.000000 6 C 1.461984 2.442074 2.906087 2.497013 1.344001 7 H 1.087699 2.130322 3.496557 3.990058 3.392493 8 H 2.129682 1.087904 2.199385 3.526925 3.931817 9 H 3.093630 2.115264 1.114770 2.185700 3.144265 10 H 3.832138 3.429066 2.177738 1.109333 2.154309 11 H 3.445805 3.931819 3.526916 2.199371 1.087904 12 H 2.183598 3.392471 3.990038 3.496579 2.130346 13 H 3.503788 3.144304 2.185714 1.114764 2.115277 14 H 3.315778 2.154320 1.109330 2.177746 3.429075 6 7 8 9 10 6 C 0.000000 7 H 2.183604 0.000000 8 H 3.445777 2.495312 0.000000 9 H 3.503701 4.015325 2.587732 0.000000 10 H 3.315753 4.912014 4.325680 2.330023 0.000000 11 H 2.129713 4.304960 5.019304 4.011113 2.466417 12 H 1.087704 2.452522 4.304926 4.534296 4.230279 13 H 3.093707 4.534381 4.011132 3.026345 1.769757 14 H 3.832157 4.230296 2.466418 1.769754 2.712503 11 12 13 14 11 H 0.000000 12 H 2.495361 0.000000 13 H 2.587684 4.015407 0.000000 14 H 4.325675 4.912037 2.330061 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279781 0.729627 -0.039489 2 6 0 0.127541 1.421435 -0.045623 3 6 0 -1.212341 0.763447 0.112771 4 6 0 -1.212720 -0.762876 -0.112761 5 6 0 0.126856 -1.421503 0.045584 6 6 0 1.279432 -0.730221 0.039514 7 1 0 2.248158 1.222630 -0.087249 8 1 0 0.108961 2.507041 -0.113806 9 1 0 -1.566069 0.988971 1.145596 10 1 0 -1.955799 -1.233232 0.563419 11 1 0 0.107743 -2.507105 0.113688 12 1 0 2.247587 -1.223675 0.087263 13 1 0 -1.566629 -0.988254 -1.145550 14 1 0 -1.955247 1.234175 -0.563336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0689809 4.9798320 2.6084379 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6748013678 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000382 0.000000 0.000381 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.315122536252E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0016 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 0.002680752 -0.000173265 -0.000965238 2 6 -0.002272110 0.000633560 0.001254783 3 6 -0.000155596 0.000166287 0.000992970 4 6 0.000063320 -0.000221009 -0.000989619 5 6 -0.000596334 -0.002304085 -0.001255394 6 6 0.001195091 0.002428618 0.000963723 7 1 -0.000193573 0.000325565 -0.001068267 8 1 0.000194582 0.000327090 -0.000212390 9 1 -0.000386603 0.001010186 -0.000738631 10 1 -0.000726947 -0.000793091 -0.000096402 11 1 0.000378400 0.000001777 0.000213128 12 1 0.000188407 -0.000328159 0.001069069 13 1 0.000681710 -0.000840500 0.000737209 14 1 -0.001051100 -0.000232975 0.000095059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680752 RMS 0.000994826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625535 RMS 0.000681791 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.30D-03 DEPred=-1.09D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.8497D+00 5.0849D-01 Trust test= 1.19D+00 RLast= 1.69D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01373 0.01605 0.01840 0.01868 0.01961 Eigenvalues --- 0.01987 0.02198 0.04580 0.04753 0.06604 Eigenvalues --- 0.06897 0.10213 0.10405 0.10580 0.12727 Eigenvalues --- 0.14694 0.15976 0.16000 0.16008 0.21009 Eigenvalues --- 0.21502 0.22001 0.33711 0.33724 0.33726 Eigenvalues --- 0.33804 0.36217 0.37073 0.37227 0.37230 Eigenvalues --- 0.37230 0.43335 0.44639 0.45683 0.50285 Eigenvalues --- 0.72076 RFO step: Lambda=-2.88183461D-04 EMin= 1.37311286D-02 Quartic linear search produced a step of 0.30834. Iteration 1 RMS(Cart)= 0.01995309 RMS(Int)= 0.00026750 Iteration 2 RMS(Cart)= 0.00032848 RMS(Int)= 0.00010281 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53976 -0.00260 -0.00782 0.00170 -0.00616 2.53360 R2 2.76275 0.00000 -0.00208 0.00310 0.00092 2.76367 R3 2.05545 -0.00008 -0.00145 0.00085 -0.00059 2.05486 R4 2.83668 -0.00109 -0.00352 0.00146 -0.00202 2.83466 R5 2.05584 -0.00015 -0.00060 0.00036 -0.00023 2.05561 R6 2.91565 -0.00220 -0.00147 -0.00125 -0.00264 2.91301 R7 2.10661 -0.00091 -0.00144 -0.00172 -0.00316 2.10345 R8 2.09633 -0.00087 -0.00230 -0.00130 -0.00359 2.09274 R9 2.83668 -0.00108 -0.00353 0.00146 -0.00202 2.83466 R10 2.09634 -0.00087 -0.00230 -0.00130 -0.00359 2.09274 R11 2.10660 -0.00091 -0.00144 -0.00172 -0.00316 2.10344 R12 2.53979 -0.00263 -0.00774 0.00152 -0.00626 2.53354 R13 2.05584 -0.00015 -0.00058 0.00035 -0.00024 2.05560 R14 2.05546 -0.00008 -0.00144 0.00083 -0.00061 2.05486 A1 2.11068 -0.00010 0.00091 -0.00190 -0.00137 2.10931 A2 2.12913 0.00027 0.00020 0.00357 0.00388 2.13301 A3 2.04337 -0.00018 -0.00090 -0.00175 -0.00254 2.04082 A4 2.14021 0.00005 -0.00066 0.00103 0.00005 2.14026 A5 2.12773 0.00029 0.00259 0.00285 0.00537 2.13310 A6 2.01394 -0.00032 -0.00123 -0.00319 -0.00449 2.00945 A7 2.00250 -0.00004 -0.00033 -0.00174 -0.00214 2.00037 A8 1.86744 0.00071 0.00175 0.01145 0.01327 1.88072 A9 1.92565 -0.00030 -0.00255 -0.00611 -0.00870 1.91695 A10 1.91291 -0.00051 -0.00022 -0.00370 -0.00396 1.90895 A11 1.90765 -0.00006 -0.00008 -0.00180 -0.00188 1.90578 A12 1.84038 0.00023 0.00167 0.00249 0.00418 1.84455 A13 2.00249 -0.00003 -0.00035 -0.00170 -0.00212 2.00037 A14 1.90764 -0.00006 -0.00008 -0.00181 -0.00188 1.90576 A15 1.91294 -0.00051 -0.00023 -0.00371 -0.00397 1.90897 A16 1.92563 -0.00030 -0.00254 -0.00611 -0.00869 1.91693 A17 1.86746 0.00071 0.00175 0.01144 0.01326 1.88072 A18 1.84038 0.00023 0.00167 0.00248 0.00417 1.84456 A19 2.14021 0.00005 -0.00067 0.00106 0.00006 2.14027 A20 2.01391 -0.00032 -0.00122 -0.00316 -0.00446 2.00945 A21 2.12775 0.00028 0.00260 0.00279 0.00533 2.13308 A22 2.11069 -0.00010 0.00090 -0.00190 -0.00137 2.10931 A23 2.04335 -0.00017 -0.00091 -0.00172 -0.00252 2.04083 A24 2.12913 0.00027 0.00021 0.00355 0.00386 2.13300 D1 0.06826 -0.00060 -0.00423 -0.03771 -0.04193 0.02633 D2 -3.13084 -0.00037 0.00728 -0.02266 -0.01524 3.13710 D3 -3.06768 -0.00040 -0.01490 -0.02203 -0.03693 -3.10461 D4 0.01640 -0.00017 -0.00338 -0.00698 -0.01024 0.00616 D5 0.05427 0.00099 0.00611 0.05725 0.06339 0.11766 D6 -3.09278 0.00081 0.01629 0.04237 0.05871 -3.03407 D7 -3.09271 0.00080 0.01628 0.04233 0.05867 -3.03404 D8 0.04343 0.00062 0.02647 0.02745 0.05398 0.09742 D9 -0.28576 -0.00019 0.00096 0.00101 0.00200 -0.28376 D10 1.84017 -0.00034 0.00174 0.00355 0.00529 1.84546 D11 -2.44948 0.00016 0.00339 0.00964 0.01301 -2.43648 D12 2.90987 -0.00042 -0.01006 -0.01330 -0.02324 2.88663 D13 -1.24738 -0.00057 -0.00928 -0.01076 -0.01995 -1.26733 D14 0.74615 -0.00007 -0.00762 -0.00467 -0.01223 0.73392 D15 0.37314 0.00053 0.00088 0.01721 0.01813 0.39127 D16 2.54634 0.00006 -0.00282 0.00639 0.00360 2.54994 D17 -1.72789 0.00002 -0.00099 0.00630 0.00535 -1.72253 D18 -1.72785 0.00002 -0.00100 0.00631 0.00534 -1.72251 D19 0.44535 -0.00045 -0.00470 -0.00452 -0.00919 0.43616 D20 2.45431 -0.00049 -0.00286 -0.00461 -0.00744 2.44687 D21 2.54639 0.00006 -0.00283 0.00638 0.00358 2.54997 D22 -1.56360 -0.00041 -0.00653 -0.00445 -0.01096 -1.57455 D23 0.44536 -0.00045 -0.00469 -0.00454 -0.00920 0.43616 D24 -0.28566 -0.00019 0.00097 0.00093 0.00193 -0.28373 D25 2.90995 -0.00042 -0.01007 -0.01334 -0.02329 2.88666 D26 -2.44934 0.00016 0.00340 0.00956 0.01292 -2.43642 D27 0.74628 -0.00007 -0.00764 -0.00471 -0.01230 0.73398 D28 1.84031 -0.00034 0.00173 0.00348 0.00522 1.84552 D29 -1.24726 -0.00057 -0.00930 -0.01080 -0.02000 -1.26727 D30 0.06816 -0.00060 -0.00424 -0.03764 -0.04187 0.02629 D31 -3.06771 -0.00040 -0.01491 -0.02199 -0.03691 -3.10462 D32 -3.13093 -0.00037 0.00730 -0.02263 -0.01519 3.13707 D33 0.01639 -0.00018 -0.00337 -0.00699 -0.01023 0.00615 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.095175 0.001800 NO RMS Displacement 0.019980 0.001200 NO Predicted change in Energy=-2.335124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472626 0.701386 -0.115269 2 6 0 -1.132732 0.678522 -0.156448 3 6 0 -0.295890 1.904599 0.059300 4 6 0 -1.064271 3.235566 -0.060405 5 6 0 -2.544504 3.123988 0.155421 6 6 0 -3.194731 1.952250 0.114351 7 1 0 -3.071769 -0.197547 -0.239179 8 1 0 -0.573177 -0.239565 -0.321612 9 1 0 0.159432 1.830895 1.072332 10 1 0 -0.635218 3.968792 0.650014 11 1 0 -3.059748 4.067661 0.320552 12 1 0 -4.272798 1.882947 0.238326 13 1 0 -0.900453 3.666722 -1.073442 14 1 0 0.553614 1.909475 -0.651136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340722 0.000000 3 C 2.493266 1.500039 0.000000 4 C 2.899748 2.559762 1.541497 0.000000 5 C 2.438738 2.840892 2.559769 1.500040 0.000000 6 C 1.462471 2.438761 2.899756 2.493251 1.340691 7 H 1.087385 2.129368 3.494798 3.980989 3.386194 8 H 2.129759 1.087780 2.195318 3.519366 3.927745 9 H 3.100631 2.123099 1.113097 2.180285 3.134339 10 H 3.825921 3.424000 2.173702 1.107431 2.145621 11 H 3.444773 3.927745 3.519375 2.195321 1.087779 12 H 2.182141 3.386223 3.980995 3.494776 2.129333 13 H 3.490421 3.134353 2.180293 1.113093 2.123104 14 H 3.302235 2.145628 1.107428 2.173714 3.424019 6 7 8 9 10 6 C 0.000000 7 H 2.182138 0.000000 8 H 3.444802 2.500305 0.000000 9 H 3.490396 4.034265 2.601268 0.000000 10 H 3.302194 4.907732 4.319511 2.319575 0.000000 11 H 2.129719 4.301795 5.014739 3.991417 2.448809 12 H 1.087383 2.449273 4.301835 4.510315 4.213339 13 H 3.100642 4.510342 3.991420 3.016282 1.769716 14 H 3.825949 4.213389 2.448799 1.769716 2.710553 11 12 13 14 11 H 0.000000 12 H 2.500245 0.000000 13 H 2.601255 4.034266 0.000000 14 H 4.319528 4.907759 2.319605 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.276657 0.729460 -0.054070 2 6 0 0.127554 1.419981 -0.037443 3 6 0 -1.210060 0.760517 0.123841 4 6 0 -1.209776 -0.760952 -0.123840 5 6 0 0.128084 -1.419924 0.037428 6 6 0 1.276913 -0.729007 0.054080 7 1 0 2.244886 1.217278 -0.137566 8 1 0 0.101766 2.504881 -0.112228 9 1 0 -1.567540 0.966275 1.157696 10 1 0 -1.947832 -1.239463 0.548991 11 1 0 0.102704 -2.504834 0.112183 12 1 0 2.245309 -1.216491 0.137571 13 1 0 -1.567213 -0.966860 -1.157676 14 1 0 -1.948317 1.238765 -0.548953 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0793798 4.9934048 2.6183152 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7870125262 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000928 0.000001 -0.000210 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.312531230139E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0016 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 -0.000904044 -0.000752465 0.000729844 2 6 0.001291354 -0.000049542 -0.000337101 3 6 0.000074635 0.000318672 0.001318632 4 6 0.000315591 -0.000092523 -0.001315810 5 6 0.000621215 0.001176189 0.000337723 6 6 -0.001118662 -0.000441255 -0.000732331 7 1 -0.000158519 -0.000057792 -0.000581567 8 1 -0.000077954 -0.000153360 -0.000079293 9 1 -0.000214009 0.000078548 -0.000301572 10 1 0.000147953 0.000335630 0.000289588 11 1 -0.000170574 0.000013045 0.000079979 12 1 -0.000132196 -0.000110941 0.000582088 13 1 -0.000038855 -0.000224973 0.000300403 14 1 0.000364065 -0.000039232 -0.000290583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318632 RMS 0.000551624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428595 RMS 0.000308225 Search for a local minimum. Step number 6 out of a maximum of 81 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 4 5 6 DE= -2.59D-04 DEPred=-2.34D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.8497D+00 4.7376D-01 Trust test= 1.11D+00 RLast= 1.58D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01048 0.01604 0.01835 0.01866 0.01984 Eigenvalues --- 0.02060 0.02230 0.04602 0.04663 0.06616 Eigenvalues --- 0.06909 0.10246 0.10374 0.10532 0.12709 Eigenvalues --- 0.14785 0.15993 0.15999 0.16014 0.21119 Eigenvalues --- 0.21524 0.22000 0.33712 0.33726 0.33726 Eigenvalues --- 0.33805 0.36188 0.36927 0.37230 0.37230 Eigenvalues --- 0.37598 0.43373 0.44623 0.45710 0.50327 Eigenvalues --- 0.83461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.27763936D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17474 -0.17474 Iteration 1 RMS(Cart)= 0.00774162 RMS(Int)= 0.00005592 Iteration 2 RMS(Cart)= 0.00005196 RMS(Int)= 0.00001840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53360 0.00139 -0.00108 0.00197 0.00088 2.53448 R2 2.76367 0.00064 0.00016 0.00144 0.00159 2.76526 R3 2.05486 0.00020 -0.00010 0.00033 0.00023 2.05509 R4 2.83466 0.00051 -0.00035 0.00092 0.00057 2.83523 R5 2.05561 0.00010 -0.00004 0.00012 0.00008 2.05569 R6 2.91301 0.00014 -0.00046 0.00039 -0.00006 2.91295 R7 2.10345 -0.00037 -0.00055 -0.00107 -0.00162 2.10183 R8 2.09274 0.00047 -0.00063 0.00133 0.00070 2.09344 R9 2.83466 0.00050 -0.00035 0.00091 0.00057 2.83523 R10 2.09274 0.00047 -0.00063 0.00133 0.00070 2.09344 R11 2.10344 -0.00037 -0.00055 -0.00106 -0.00162 2.10183 R12 2.53354 0.00143 -0.00109 0.00211 0.00101 2.53455 R13 2.05560 0.00010 -0.00004 0.00013 0.00009 2.05570 R14 2.05486 0.00020 -0.00011 0.00035 0.00024 2.05510 A1 2.10931 -0.00021 -0.00024 -0.00059 -0.00091 2.10840 A2 2.13301 0.00014 0.00068 0.00055 0.00123 2.13423 A3 2.04082 0.00007 -0.00044 0.00016 -0.00028 2.04054 A4 2.14026 0.00008 0.00001 0.00020 0.00016 2.14042 A5 2.13310 -0.00020 0.00094 -0.00107 -0.00014 2.13297 A6 2.00945 0.00012 -0.00078 0.00089 0.00010 2.00955 A7 2.00037 0.00010 -0.00037 -0.00069 -0.00109 1.99927 A8 1.88072 0.00006 0.00232 0.00146 0.00379 1.88451 A9 1.91695 -0.00012 -0.00152 -0.00142 -0.00295 1.91400 A10 1.90895 0.00000 -0.00069 0.00116 0.00047 1.90942 A11 1.90578 -0.00007 -0.00033 -0.00076 -0.00109 1.90469 A12 1.84455 0.00003 0.00073 0.00039 0.00112 1.84568 A13 2.00037 0.00009 -0.00037 -0.00071 -0.00111 1.99926 A14 1.90576 -0.00007 -0.00033 -0.00074 -0.00107 1.90469 A15 1.90897 0.00000 -0.00069 0.00116 0.00046 1.90943 A16 1.91693 -0.00012 -0.00152 -0.00141 -0.00294 1.91400 A17 1.88072 0.00007 0.00232 0.00146 0.00379 1.88451 A18 1.84456 0.00003 0.00073 0.00039 0.00112 1.84568 A19 2.14027 0.00007 0.00001 0.00017 0.00013 2.14040 A20 2.00945 0.00012 -0.00078 0.00088 0.00009 2.00955 A21 2.13308 -0.00019 0.00093 -0.00103 -0.00010 2.13298 A22 2.10931 -0.00021 -0.00024 -0.00059 -0.00092 2.10840 A23 2.04083 0.00007 -0.00044 0.00015 -0.00029 2.04054 A24 2.13300 0.00015 0.00068 0.00057 0.00125 2.13425 D1 0.02633 0.00001 -0.00733 0.00278 -0.00454 0.02179 D2 3.13710 0.00001 -0.00266 0.00350 0.00086 3.13796 D3 -3.10461 -0.00019 -0.00645 -0.01187 -0.01833 -3.12294 D4 0.00616 -0.00019 -0.00179 -0.01115 -0.01293 -0.00677 D5 0.11766 0.00004 0.01108 -0.00113 0.00994 0.12761 D6 -3.03407 0.00023 0.01026 0.01278 0.02304 -3.01103 D7 -3.03404 0.00023 0.01025 0.01277 0.02303 -3.01101 D8 0.09742 0.00042 0.00943 0.02669 0.03612 0.13354 D9 -0.28376 -0.00018 0.00035 -0.00575 -0.00539 -0.28915 D10 1.84546 -0.00007 0.00092 -0.00363 -0.00270 1.84276 D11 -2.43648 -0.00006 0.00227 -0.00312 -0.00085 -2.43733 D12 2.88663 -0.00018 -0.00406 -0.00638 -0.01043 2.87620 D13 -1.26733 -0.00007 -0.00349 -0.00427 -0.00774 -1.27507 D14 0.73392 -0.00006 -0.00214 -0.00376 -0.00589 0.72802 D15 0.39127 0.00026 0.00317 0.00670 0.00987 0.40115 D16 2.54994 0.00011 0.00063 0.00374 0.00438 2.55431 D17 -1.72253 0.00011 0.00094 0.00443 0.00537 -1.71716 D18 -1.72251 0.00011 0.00093 0.00441 0.00535 -1.71716 D19 0.43616 -0.00004 -0.00161 0.00146 -0.00014 0.43601 D20 2.44687 -0.00004 -0.00130 0.00215 0.00086 2.44772 D21 2.54997 0.00011 0.00062 0.00373 0.00436 2.55433 D22 -1.57455 -0.00004 -0.00191 0.00078 -0.00114 -1.57569 D23 0.43616 -0.00004 -0.00161 0.00147 -0.00014 0.43602 D24 -0.28373 -0.00018 0.00034 -0.00574 -0.00539 -0.28912 D25 2.88666 -0.00018 -0.00407 -0.00639 -0.01044 2.87622 D26 -2.43642 -0.00006 0.00226 -0.00312 -0.00087 -2.43729 D27 0.73398 -0.00006 -0.00215 -0.00378 -0.00592 0.72805 D28 1.84552 -0.00007 0.00091 -0.00364 -0.00273 1.84280 D29 -1.26727 -0.00007 -0.00350 -0.00430 -0.00778 -1.27505 D30 0.02629 0.00001 -0.00732 0.00278 -0.00453 0.02176 D31 -3.10462 -0.00019 -0.00645 -0.01187 -0.01833 -3.12295 D32 3.13707 0.00001 -0.00265 0.00351 0.00088 3.13794 D33 0.00615 -0.00019 -0.00179 -0.01114 -0.01292 -0.00677 Item Value Threshold Converged? Maximum Force 0.001429 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.038599 0.001800 NO RMS Displacement 0.007742 0.001200 NO Predicted change in Energy=-2.918477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472971 0.701040 -0.117214 2 6 0 -1.132486 0.678513 -0.154342 3 6 0 -0.296248 1.904878 0.064189 4 6 0 -1.064197 3.235142 -0.065288 5 6 0 -2.544375 3.124246 0.153323 6 6 0 -3.195205 1.952093 0.116287 7 1 0 -3.073105 -0.194635 -0.259605 8 1 0 -0.572428 -0.238702 -0.322896 9 1 0 0.155337 1.836145 1.078302 10 1 0 -0.636835 3.971527 0.643462 11 1 0 -3.058598 4.067929 0.321862 12 1 0 -4.270950 1.880264 0.258737 13 1 0 -0.897940 3.660555 -1.079416 14 1 0 0.555131 1.906694 -0.644594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341188 0.000000 3 C 2.494044 1.500340 0.000000 4 C 2.899830 2.559091 1.541465 0.000000 5 C 2.439306 2.840722 2.559078 1.500339 0.000000 6 C 1.463311 2.439274 2.899810 2.494069 1.341228 7 H 1.087507 2.130603 3.496246 3.979553 3.386006 8 H 2.130137 1.087822 2.195687 3.517924 3.927439 9 H 3.102535 2.125562 1.112240 2.179967 3.131012 10 H 3.827023 3.424340 2.173154 1.107803 2.144022 11 H 3.445532 3.927445 3.517921 2.195691 1.087828 12 H 2.182804 3.385970 3.979537 3.496277 2.130648 13 H 3.487877 3.131031 2.179970 1.112238 2.125565 14 H 3.301686 2.144021 1.107801 2.173152 3.424331 6 7 8 9 10 6 C 0.000000 7 H 2.182807 0.000000 8 H 3.445493 2.501866 0.000000 9 H 3.487843 4.041893 2.607295 0.000000 10 H 3.301709 4.909974 4.320188 2.318724 0.000000 11 H 2.130184 4.302066 5.014362 3.985278 2.444924 12 H 1.087510 2.451268 4.302020 4.501738 4.210485 13 H 3.102576 4.501770 3.985284 3.015562 1.770082 14 H 3.827012 4.210451 2.444913 1.770080 2.709872 11 12 13 14 11 H 0.000000 12 H 2.501932 0.000000 13 H 2.607293 4.041942 0.000000 14 H 4.320187 4.909966 2.318731 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.277363 0.729160 -0.056178 2 6 0 0.127892 1.419872 -0.035686 3 6 0 -1.209640 0.760269 0.128489 4 6 0 -1.210066 -0.759625 -0.128486 5 6 0 0.127108 -1.419953 0.035676 6 6 0 1.276979 -0.729830 0.056183 7 1 0 2.245041 1.214757 -0.158486 8 1 0 0.101721 2.504544 -0.114161 9 1 0 -1.566280 0.960202 1.162855 10 1 0 -1.948454 -1.241067 0.542502 11 1 0 0.100350 -2.504618 0.114137 12 1 0 2.244407 -1.215931 0.158486 13 1 0 -1.566833 -0.959367 -1.162843 14 1 0 -1.947774 1.242121 -0.542480 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0790061 4.9903001 2.6188224 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7786735245 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000313 0.000000 0.000226 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.312189115458E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0016 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 -0.000590738 -0.000072598 -0.000201840 2 6 0.000683296 -0.000047106 -0.000338013 3 6 -0.000070258 0.000135874 0.000739245 4 6 0.000079367 -0.000131470 -0.000737537 5 6 0.000275667 0.000573284 0.000337386 6 6 -0.000339187 -0.000430388 0.000202814 7 1 0.000000123 -0.000051981 0.000024628 8 1 -0.000115017 -0.000119978 0.000006596 9 1 -0.000185486 -0.000093243 -0.000072329 10 1 0.000214855 0.000363414 0.000107576 11 1 -0.000161156 -0.000045616 -0.000007269 12 1 -0.000040952 0.000029317 -0.000024512 13 1 -0.000173441 -0.000113930 0.000071766 14 1 0.000422928 0.000004422 -0.000108511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739245 RMS 0.000289289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615958 RMS 0.000152698 Search for a local minimum. Step number 7 out of a maximum of 81 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 4 5 6 7 DE= -3.42D-05 DEPred=-2.92D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 1.8497D+00 1.9583D-01 Trust test= 1.17D+00 RLast= 6.53D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00792 0.01604 0.01835 0.01877 0.01984 Eigenvalues --- 0.02124 0.02694 0.04582 0.04611 0.06618 Eigenvalues --- 0.06914 0.10286 0.10362 0.10584 0.12700 Eigenvalues --- 0.14769 0.15981 0.15995 0.16000 0.21052 Eigenvalues --- 0.21509 0.21999 0.33711 0.33725 0.33726 Eigenvalues --- 0.33808 0.36186 0.36576 0.37230 0.37230 Eigenvalues --- 0.37472 0.43295 0.44622 0.45706 0.50857 Eigenvalues --- 0.75909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.77473697D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16159 -0.12851 -0.03308 Iteration 1 RMS(Cart)= 0.00481263 RMS(Int)= 0.00001385 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53448 0.00062 -0.00006 0.00086 0.00079 2.53527 R2 2.76526 0.00009 0.00029 0.00007 0.00036 2.76561 R3 2.05509 0.00004 0.00002 0.00000 0.00002 2.05511 R4 2.83523 0.00027 0.00003 0.00022 0.00025 2.83548 R5 2.05569 0.00004 0.00001 0.00005 0.00005 2.05574 R6 2.91295 0.00025 -0.00010 0.00013 0.00004 2.91298 R7 2.10183 -0.00014 -0.00037 -0.00064 -0.00100 2.10083 R8 2.09344 0.00039 -0.00001 0.00104 0.00104 2.09448 R9 2.83523 0.00027 0.00002 0.00022 0.00025 2.83548 R10 2.09344 0.00039 -0.00001 0.00104 0.00103 2.09448 R11 2.10183 -0.00013 -0.00037 -0.00063 -0.00100 2.10083 R12 2.53455 0.00056 -0.00004 0.00072 0.00068 2.53523 R13 2.05570 0.00004 0.00001 0.00003 0.00004 2.05573 R14 2.05510 0.00004 0.00002 -0.00001 0.00001 2.05511 A1 2.10840 -0.00004 -0.00019 -0.00033 -0.00055 2.10785 A2 2.13423 -0.00001 0.00033 -0.00003 0.00031 2.13455 A3 2.04054 0.00005 -0.00013 0.00036 0.00024 2.04079 A4 2.14042 0.00001 0.00003 -0.00042 -0.00042 2.14000 A5 2.13297 -0.00017 0.00016 -0.00095 -0.00079 2.13218 A6 2.00955 0.00016 -0.00013 0.00132 0.00119 2.01074 A7 1.99927 -0.00001 -0.00025 -0.00083 -0.00109 1.99818 A8 1.88451 0.00000 0.00105 0.00064 0.00170 1.88620 A9 1.91400 -0.00005 -0.00076 -0.00084 -0.00160 1.91239 A10 1.90942 0.00007 -0.00006 0.00105 0.00099 1.91041 A11 1.90469 0.00001 -0.00024 0.00003 -0.00021 1.90448 A12 1.84568 -0.00002 0.00032 0.00004 0.00036 1.84603 A13 1.99926 0.00000 -0.00025 -0.00080 -0.00107 1.99819 A14 1.90469 0.00001 -0.00024 0.00002 -0.00021 1.90447 A15 1.90943 0.00007 -0.00006 0.00104 0.00099 1.91041 A16 1.91400 -0.00005 -0.00076 -0.00085 -0.00161 1.91239 A17 1.88451 0.00000 0.00105 0.00063 0.00169 1.88620 A18 1.84568 -0.00002 0.00032 0.00003 0.00035 1.84603 A19 2.14040 0.00002 0.00002 -0.00039 -0.00039 2.14001 A20 2.00955 0.00016 -0.00013 0.00132 0.00119 2.01074 A21 2.13298 -0.00018 0.00016 -0.00098 -0.00081 2.13217 A22 2.10840 -0.00004 -0.00019 -0.00032 -0.00055 2.10785 A23 2.04054 0.00005 -0.00013 0.00038 0.00026 2.04079 A24 2.13425 -0.00001 0.00033 -0.00005 0.00029 2.13454 D1 0.02179 -0.00004 -0.00212 -0.00270 -0.00482 0.01697 D2 3.13796 -0.00010 -0.00037 -0.00507 -0.00544 3.13252 D3 -3.12294 0.00005 -0.00418 0.00072 -0.00347 -3.12641 D4 -0.00677 -0.00001 -0.00243 -0.00166 -0.00409 -0.01086 D5 0.12761 0.00012 0.00370 0.00680 0.01050 0.13811 D6 -3.01103 0.00003 0.00566 0.00358 0.00924 -3.00179 D7 -3.01101 0.00003 0.00566 0.00356 0.00922 -3.00179 D8 0.13354 -0.00005 0.00762 0.00034 0.00796 0.14150 D9 -0.28915 -0.00012 -0.00080 -0.00478 -0.00558 -0.29473 D10 1.84276 -0.00004 -0.00026 -0.00352 -0.00378 1.83899 D11 -2.43733 -0.00009 0.00029 -0.00357 -0.00327 -2.44060 D12 2.87620 -0.00006 -0.00245 -0.00253 -0.00498 2.87122 D13 -1.27507 0.00002 -0.00191 -0.00126 -0.00317 -1.27824 D14 0.72802 -0.00003 -0.00136 -0.00132 -0.00267 0.72535 D15 0.40115 0.00019 0.00220 0.00820 0.01040 0.41154 D16 2.55431 0.00013 0.00083 0.00653 0.00736 2.56167 D17 -1.71716 0.00015 0.00105 0.00716 0.00820 -1.70896 D18 -1.71716 0.00015 0.00104 0.00716 0.00821 -1.70895 D19 0.43601 0.00009 -0.00033 0.00549 0.00517 0.44118 D20 2.44772 0.00011 -0.00011 0.00612 0.00601 2.45374 D21 2.55433 0.00013 0.00082 0.00653 0.00735 2.56168 D22 -1.57569 0.00007 -0.00055 0.00486 0.00431 -1.57138 D23 0.43602 0.00009 -0.00033 0.00548 0.00516 0.44118 D24 -0.28912 -0.00012 -0.00081 -0.00481 -0.00561 -0.29473 D25 2.87622 -0.00006 -0.00246 -0.00254 -0.00499 2.87122 D26 -2.43729 -0.00009 0.00029 -0.00360 -0.00331 -2.44060 D27 0.72805 -0.00003 -0.00136 -0.00133 -0.00269 0.72536 D28 1.84280 -0.00004 -0.00027 -0.00353 -0.00380 1.83899 D29 -1.27505 0.00002 -0.00192 -0.00127 -0.00319 -1.27824 D30 0.02176 -0.00004 -0.00212 -0.00268 -0.00480 0.01696 D31 -3.12295 0.00005 -0.00418 0.00071 -0.00347 -3.12642 D32 3.13794 -0.00010 -0.00036 -0.00507 -0.00543 3.13252 D33 -0.00677 -0.00001 -0.00243 -0.00168 -0.00410 -0.01087 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.018850 0.001800 NO RMS Displacement 0.004815 0.001200 NO Predicted change in Energy=-8.827636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473003 0.701631 -0.120929 2 6 0 -1.132032 0.678919 -0.155506 3 6 0 -0.296434 1.905079 0.067476 4 6 0 -1.064129 3.234856 -0.068572 5 6 0 -2.543810 3.124399 0.154491 6 6 0 -3.194712 1.951800 0.119990 7 1 0 -3.073388 -0.192873 -0.269580 8 1 0 -0.572529 -0.238584 -0.324508 9 1 0 0.150579 1.837755 1.083127 10 1 0 -0.636467 3.974753 0.637188 11 1 0 -3.058565 4.067734 0.323486 12 1 0 -4.269562 1.879202 0.268708 13 1 0 -0.898949 3.655603 -1.084241 14 1 0 0.558131 1.905415 -0.638326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341609 0.000000 3 C 2.494241 1.500471 0.000000 4 C 2.899120 2.558316 1.541483 0.000000 5 C 2.439401 2.840702 2.558322 1.500471 0.000000 6 C 1.463499 2.439421 2.899130 2.494228 1.341586 7 H 1.087518 2.131172 3.496639 3.978298 3.385940 8 H 2.130082 1.087849 2.196626 3.517379 3.927473 9 H 3.102211 2.126548 1.111710 2.180325 3.126907 10 H 3.828961 3.425854 2.173418 1.108350 2.143374 11 H 3.445438 3.927471 3.517384 2.196627 1.087848 12 H 2.183144 3.385961 3.978306 3.496621 2.131146 13 H 3.483040 3.126903 2.180324 1.111709 2.126547 14 H 3.302207 2.143376 1.108349 2.173421 3.425860 6 7 8 9 10 6 C 0.000000 7 H 2.183142 0.000000 8 H 3.445461 2.501880 0.000000 9 H 3.483046 4.043171 2.610651 0.000000 10 H 3.302189 4.912222 4.322170 2.320574 0.000000 11 H 2.130053 4.301712 5.014444 3.981013 2.444097 12 H 1.087516 2.452363 4.301742 4.494735 4.210284 13 H 3.102200 4.494733 3.981009 3.017211 1.770331 14 H 3.828972 4.210311 2.444096 1.770332 2.708535 11 12 13 14 11 H 0.000000 12 H 2.501837 0.000000 13 H 2.610649 4.043155 0.000000 14 H 4.322175 4.912232 2.320577 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.276966 0.729529 -0.059336 2 6 0 0.126875 1.419925 -0.035719 3 6 0 -1.209722 0.759112 0.132346 4 6 0 -1.209483 -0.759476 -0.132346 5 6 0 0.127319 -1.419878 0.035717 6 6 0 1.277184 -0.729150 0.059336 7 1 0 2.244070 1.215006 -0.167586 8 1 0 0.100871 2.504659 -0.113775 9 1 0 -1.563194 0.954444 1.168107 10 1 0 -1.949685 -1.244397 0.535031 11 1 0 0.101653 -2.504619 0.113768 12 1 0 2.244427 -1.214343 0.167593 13 1 0 -1.562897 -0.954921 -1.168105 14 1 0 -1.950078 1.243802 -0.535027 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0786245 4.9897056 2.6198404 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7771245238 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000248 0.000001 -0.000211 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.312062125657E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0016 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 -0.000155766 0.000033648 0.000092460 2 6 0.000127660 -0.000105360 -0.000210214 3 6 -0.000014194 0.000038171 0.000150843 4 6 0.000028180 -0.000029503 -0.000150446 5 6 -0.000014082 0.000187456 0.000210759 6 6 -0.000058913 -0.000177276 -0.000093143 7 1 0.000039348 -0.000017891 0.000078894 8 1 -0.000069306 -0.000010209 -0.000092183 9 1 -0.000181422 -0.000122502 0.000083483 10 1 0.000224278 0.000231072 -0.000089792 11 1 -0.000042985 -0.000051656 0.000092630 12 1 0.000001725 0.000041099 -0.000079033 13 1 -0.000196764 -0.000095809 -0.000083896 14 1 0.000312241 0.000078760 0.000089639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312241 RMS 0.000124730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183687 RMS 0.000076864 Search for a local minimum. Step number 8 out of a maximum of 81 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 4 5 6 7 8 DE= -1.27D-05 DEPred=-8.83D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 1.8497D+00 1.0348D-01 Trust test= 1.44D+00 RLast= 3.45D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00429 0.01603 0.01835 0.01848 0.01984 Eigenvalues --- 0.02150 0.02517 0.04617 0.05219 0.06618 Eigenvalues --- 0.06906 0.10354 0.10398 0.10590 0.12692 Eigenvalues --- 0.14650 0.15995 0.16000 0.16029 0.21065 Eigenvalues --- 0.21491 0.21999 0.33711 0.33725 0.33726 Eigenvalues --- 0.33827 0.36175 0.36660 0.37108 0.37230 Eigenvalues --- 0.37230 0.43362 0.44620 0.45561 0.50336 Eigenvalues --- 0.80082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.33427051D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02399 -0.88881 -0.20062 0.06544 Iteration 1 RMS(Cart)= 0.00825578 RMS(Int)= 0.00003404 Iteration 2 RMS(Cart)= 0.00004184 RMS(Int)= 0.00001276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53527 0.00010 0.00134 -0.00030 0.00104 2.53632 R2 2.76561 -0.00004 0.00052 -0.00001 0.00053 2.76614 R3 2.05511 -0.00002 0.00009 -0.00011 -0.00002 2.05509 R4 2.83548 0.00016 0.00046 0.00018 0.00063 2.83611 R5 2.05574 -0.00001 0.00008 -0.00012 -0.00004 2.05570 R6 2.91298 0.00017 0.00020 -0.00012 0.00006 2.91304 R7 2.10083 0.00001 -0.00104 -0.00025 -0.00129 2.09954 R8 2.09448 0.00018 0.00139 0.00039 0.00178 2.09626 R9 2.83548 0.00015 0.00046 0.00018 0.00063 2.83611 R10 2.09448 0.00018 0.00139 0.00039 0.00178 2.09625 R11 2.10083 0.00001 -0.00104 -0.00025 -0.00129 2.09954 R12 2.53523 0.00013 0.00124 -0.00011 0.00114 2.53637 R13 2.05573 -0.00001 0.00007 -0.00010 -0.00003 2.05570 R14 2.05511 -0.00002 0.00008 -0.00009 -0.00001 2.05510 A1 2.10785 0.00003 -0.00060 -0.00007 -0.00066 2.10719 A2 2.13455 -0.00005 0.00023 -0.00006 0.00016 2.13471 A3 2.04079 0.00002 0.00038 0.00013 0.00050 2.04129 A4 2.14000 -0.00001 -0.00041 -0.00049 -0.00091 2.13909 A5 2.13218 -0.00007 -0.00118 -0.00006 -0.00122 2.13096 A6 2.01074 0.00008 0.00153 0.00056 0.00210 2.01284 A7 1.99818 -0.00003 -0.00113 -0.00084 -0.00203 1.99615 A8 1.88620 -0.00005 0.00138 0.00009 0.00148 1.88769 A9 1.91239 0.00005 -0.00147 0.00068 -0.00077 1.91162 A10 1.91041 0.00006 0.00134 0.00034 0.00169 1.91211 A11 1.90448 -0.00001 -0.00024 -0.00023 -0.00045 1.90403 A12 1.84603 -0.00002 0.00024 0.00003 0.00026 1.84630 A13 1.99819 -0.00003 -0.00111 -0.00088 -0.00204 1.99615 A14 1.90447 -0.00001 -0.00024 -0.00021 -0.00044 1.90404 A15 1.91041 0.00006 0.00133 0.00034 0.00169 1.91210 A16 1.91239 0.00005 -0.00147 0.00070 -0.00076 1.91163 A17 1.88620 -0.00005 0.00137 0.00010 0.00148 1.88769 A18 1.84603 -0.00003 0.00024 0.00003 0.00026 1.84629 A19 2.14001 -0.00002 -0.00039 -0.00053 -0.00093 2.13908 A20 2.01074 0.00008 0.00153 0.00055 0.00209 2.01283 A21 2.13217 -0.00006 -0.00120 -0.00002 -0.00119 2.13097 A22 2.10785 0.00003 -0.00059 -0.00008 -0.00067 2.10718 A23 2.04079 0.00002 0.00039 0.00011 0.00049 2.04128 A24 2.13454 -0.00005 0.00022 -0.00003 0.00018 2.13472 D1 0.01697 0.00004 -0.00280 0.00063 -0.00217 0.01479 D2 3.13252 0.00002 -0.00445 0.00078 -0.00367 3.12885 D3 -3.12641 0.00005 -0.00361 0.00049 -0.00312 -3.12953 D4 -0.01086 0.00003 -0.00526 0.00065 -0.00462 -0.01548 D5 0.13811 -0.00002 0.00795 0.00227 0.01022 0.14833 D6 -3.00179 -0.00003 0.00874 0.00239 0.01113 -2.99066 D7 -3.00179 -0.00003 0.00872 0.00240 0.01112 -2.99067 D8 0.14150 -0.00004 0.00950 0.00252 0.01202 0.15352 D9 -0.29473 -0.00007 -0.00658 -0.00580 -0.01238 -0.30711 D10 1.83899 -0.00005 -0.00458 -0.00587 -0.01045 1.82853 D11 -2.44060 -0.00008 -0.00432 -0.00543 -0.00974 -2.45034 D12 2.87122 -0.00005 -0.00499 -0.00594 -0.01093 2.86029 D13 -1.27824 -0.00002 -0.00299 -0.00601 -0.00901 -1.28725 D14 0.72535 -0.00005 -0.00273 -0.00556 -0.00829 0.71706 D15 0.41154 0.00008 0.01079 0.00796 0.01875 0.43029 D16 2.56167 0.00011 0.00789 0.00808 0.01597 2.57764 D17 -1.70896 0.00011 0.00878 0.00819 0.01697 -1.69199 D18 -1.70895 0.00011 0.00878 0.00817 0.01695 -1.69200 D19 0.44118 0.00015 0.00587 0.00830 0.01417 0.45535 D20 2.45374 0.00015 0.00676 0.00840 0.01517 2.46891 D21 2.56168 0.00011 0.00788 0.00808 0.01595 2.57763 D22 -1.57138 0.00015 0.00498 0.00820 0.01317 -1.55820 D23 0.44118 0.00015 0.00587 0.00831 0.01418 0.45535 D24 -0.29473 -0.00007 -0.00660 -0.00579 -0.01239 -0.30712 D25 2.87122 -0.00005 -0.00500 -0.00594 -0.01094 2.86028 D26 -2.44060 -0.00008 -0.00435 -0.00542 -0.00977 -2.45036 D27 0.72536 -0.00005 -0.00276 -0.00557 -0.00832 0.71704 D28 1.83899 -0.00005 -0.00460 -0.00587 -0.01048 1.82851 D29 -1.27824 -0.00002 -0.00301 -0.00602 -0.00904 -1.28727 D30 0.01696 0.00004 -0.00279 0.00063 -0.00216 0.01481 D31 -3.12642 0.00005 -0.00362 0.00051 -0.00311 -3.12954 D32 3.13252 0.00002 -0.00445 0.00080 -0.00365 3.12886 D33 -0.01087 0.00003 -0.00528 0.00067 -0.00461 -0.01548 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.024948 0.001800 NO RMS Displacement 0.008263 0.001200 NO Predicted change in Energy=-1.146232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472897 0.702397 -0.125411 2 6 0 -1.131331 0.679679 -0.158299 3 6 0 -0.296819 1.905439 0.073047 4 6 0 -1.064001 3.234361 -0.074138 5 6 0 -2.542792 3.124655 0.157294 6 6 0 -3.193997 1.951487 0.124463 7 1 0 -3.073405 -0.190521 -0.282781 8 1 0 -0.572844 -0.237823 -0.330504 9 1 0 0.140358 1.839330 1.092305 10 1 0 -0.633752 3.981010 0.624378 11 1 0 -3.058040 4.067119 0.329509 12 1 0 -4.267538 1.877959 0.281895 13 1 0 -0.902691 3.645967 -1.093424 14 1 0 0.564877 1.904630 -0.625527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342161 0.000000 3 C 2.494397 1.500807 0.000000 4 C 2.898010 2.556955 1.541514 0.000000 5 C 2.439702 2.840727 2.556948 1.500806 0.000000 6 C 1.463779 2.439680 2.898000 2.494412 1.342188 7 H 1.087509 2.131758 3.497012 3.976311 3.386090 8 H 2.129854 1.087829 2.198321 3.516109 3.927455 9 H 3.099121 2.127438 1.111027 2.181097 3.118590 10 H 3.833268 3.429134 2.173818 1.109290 2.143816 11 H 3.445388 3.927456 3.516102 2.198320 1.087831 12 H 2.183708 3.386065 3.976303 3.497032 2.131789 13 H 3.473788 3.118589 2.181094 1.111029 2.127438 14 H 3.305080 2.143812 1.109291 2.173812 3.429122 6 7 8 9 10 6 C 0.000000 7 H 2.183710 0.000000 8 H 3.445361 2.501463 0.000000 9 H 3.473791 4.042206 2.616793 0.000000 10 H 3.305107 4.916962 4.325976 2.324865 0.000000 11 H 2.129889 4.301468 5.014413 3.971732 2.443673 12 H 1.087511 2.454266 4.301433 4.481942 4.212425 13 H 3.099128 4.481939 3.971734 3.021473 1.770713 14 H 3.833251 4.212390 2.443676 1.770714 2.703762 11 12 13 14 11 H 0.000000 12 H 2.501514 0.000000 13 H 2.616799 4.042221 0.000000 14 H 4.325966 4.916946 2.324852 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.277028 0.728970 -0.062882 2 6 0 0.126648 1.419864 -0.036641 3 6 0 -1.209023 0.758350 0.138860 4 6 0 -1.209291 -0.757941 -0.138860 5 6 0 0.126150 -1.419917 0.036646 6 6 0 1.276785 -0.729396 0.062878 7 1 0 2.243602 1.213592 -0.179297 8 1 0 0.101876 2.504476 -0.116490 9 1 0 -1.554522 0.946163 1.177965 10 1 0 -1.955269 -1.247425 0.520264 11 1 0 0.100996 -2.504521 0.116507 12 1 0 2.243203 -1.214335 0.179297 13 1 0 -1.554845 -0.945626 -1.177971 14 1 0 -1.954822 1.248091 -0.520277 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0780722 4.9887468 2.6215781 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7745254954 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000421 0.000000 0.000162 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311881907886E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0016 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 0.000371513 0.000258322 0.000149907 2 6 -0.000516220 -0.000096180 -0.000013170 3 6 0.000095644 -0.000118965 -0.000728536 4 6 -0.000057219 0.000140404 0.000727429 5 6 -0.000357861 -0.000427734 0.000012537 6 6 0.000422566 0.000223034 -0.000148193 7 1 0.000061357 0.000021922 0.000179085 8 1 0.000033644 0.000135505 -0.000160906 9 1 -0.000174184 -0.000114838 0.000294955 10 1 0.000105960 -0.000043475 -0.000409346 11 1 0.000133488 -0.000042378 0.000160416 12 1 0.000052255 0.000044453 -0.000179509 13 1 -0.000186727 -0.000093337 -0.000294336 14 1 0.000015784 0.000113268 0.000409666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728536 RMS 0.000265343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567521 RMS 0.000137520 Search for a local minimum. Step number 9 out of a maximum of 81 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 4 5 6 7 8 9 DE= -1.80D-05 DEPred=-1.15D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 1.8497D+00 1.9304D-01 Trust test= 1.57D+00 RLast= 6.43D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.01522 0.01604 0.01837 0.01984 Eigenvalues --- 0.02064 0.02581 0.04626 0.05418 0.06619 Eigenvalues --- 0.06908 0.10180 0.10338 0.10615 0.12677 Eigenvalues --- 0.15280 0.15995 0.16000 0.16279 0.21311 Eigenvalues --- 0.21450 0.21999 0.33711 0.33724 0.33726 Eigenvalues --- 0.33818 0.36202 0.37041 0.37230 0.37230 Eigenvalues --- 0.40203 0.43652 0.44617 0.45580 0.50231 Eigenvalues --- 1.09851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.30608446D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.65536 -4.17784 1.23564 0.35652 -0.06969 Iteration 1 RMS(Cart)= 0.01950571 RMS(Int)= 0.00019613 Iteration 2 RMS(Cart)= 0.00023533 RMS(Int)= 0.00006507 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53632 -0.00053 0.00088 0.00073 0.00163 2.53795 R2 2.76614 -0.00024 0.00047 0.00020 0.00071 2.76686 R3 2.05509 -0.00008 -0.00019 0.00010 -0.00009 2.05501 R4 2.83611 -0.00014 0.00100 -0.00013 0.00085 2.83696 R5 2.05570 -0.00007 -0.00022 -0.00008 -0.00030 2.05540 R6 2.91304 -0.00003 -0.00007 0.00000 -0.00012 2.91292 R7 2.09954 0.00021 -0.00166 0.00022 -0.00143 2.09810 R8 2.09626 -0.00025 0.00269 -0.00067 0.00202 2.09828 R9 2.83611 -0.00014 0.00100 -0.00012 0.00086 2.83697 R10 2.09625 -0.00025 0.00269 -0.00068 0.00201 2.09827 R11 2.09954 0.00021 -0.00165 0.00022 -0.00143 2.09811 R12 2.53637 -0.00057 0.00126 -0.00012 0.00117 2.53754 R13 2.05570 -0.00007 -0.00018 -0.00016 -0.00035 2.05536 R14 2.05510 -0.00008 -0.00015 0.00002 -0.00013 2.05497 A1 2.10719 0.00010 -0.00076 -0.00018 -0.00102 2.10616 A2 2.13471 -0.00007 -0.00012 0.00028 0.00021 2.13492 A3 2.04129 -0.00003 0.00086 -0.00010 0.00081 2.04209 A4 2.13909 -0.00006 -0.00183 -0.00090 -0.00289 2.13619 A5 2.13096 0.00012 -0.00163 0.00090 -0.00066 2.13029 A6 2.01284 -0.00006 0.00342 -0.00001 0.00348 2.01632 A7 1.99615 -0.00004 -0.00355 -0.00112 -0.00492 1.99124 A8 1.88769 -0.00007 0.00120 -0.00015 0.00114 1.88882 A9 1.91162 0.00011 0.00063 0.00058 0.00128 1.91290 A10 1.91211 0.00001 0.00257 -0.00015 0.00248 1.91459 A11 1.90403 0.00000 -0.00069 0.00075 0.00014 1.90417 A12 1.84630 -0.00002 0.00013 0.00018 0.00027 1.84657 A13 1.99615 -0.00004 -0.00362 -0.00096 -0.00483 1.99132 A14 1.90404 0.00000 -0.00066 0.00069 0.00012 1.90416 A15 1.91210 0.00001 0.00257 -0.00017 0.00246 1.91456 A16 1.91163 0.00011 0.00066 0.00053 0.00126 1.91289 A17 1.88769 -0.00007 0.00120 -0.00018 0.00111 1.88880 A18 1.84629 -0.00002 0.00013 0.00017 0.00026 1.84656 A19 2.13908 -0.00005 -0.00191 -0.00074 -0.00281 2.13627 A20 2.01283 -0.00006 0.00340 0.00003 0.00350 2.01633 A21 2.13097 0.00011 -0.00153 0.00070 -0.00077 2.13021 A22 2.10718 0.00010 -0.00078 -0.00015 -0.00101 2.10618 A23 2.04128 -0.00003 0.00081 0.00000 0.00086 2.04214 A24 2.13472 -0.00007 -0.00006 0.00015 0.00014 2.13486 D1 0.01479 0.00007 -0.00006 0.00052 0.00047 0.01526 D2 3.12885 0.00008 -0.00278 -0.00011 -0.00286 3.12599 D3 -3.12953 0.00007 -0.00032 0.00045 0.00012 -3.12942 D4 -0.01548 0.00008 -0.00305 -0.00018 -0.00321 -0.01869 D5 0.14833 -0.00008 0.01271 0.00341 0.01611 0.16444 D6 -2.99066 -0.00008 0.01296 0.00352 0.01648 -2.97418 D7 -2.99067 -0.00008 0.01296 0.00348 0.01644 -2.97423 D8 0.15352 -0.00008 0.01321 0.00359 0.01681 0.17033 D9 -0.30711 0.00000 -0.02268 -0.00753 -0.03017 -0.33728 D10 1.82853 -0.00007 -0.02086 -0.00859 -0.02946 1.79908 D11 -2.45034 -0.00006 -0.01973 -0.00815 -0.02784 -2.47818 D12 2.86029 -0.00001 -0.02007 -0.00696 -0.02699 2.83330 D13 -1.28725 -0.00008 -0.01825 -0.00801 -0.02628 -1.31353 D14 0.71706 -0.00008 -0.01712 -0.00758 -0.02466 0.69240 D15 0.43029 -0.00003 0.03238 0.01063 0.04300 0.47329 D16 2.57764 0.00009 0.03019 0.01117 0.04134 2.61898 D17 -1.69199 0.00008 0.03140 0.01166 0.04308 -1.64891 D18 -1.69200 0.00008 0.03136 0.01171 0.04309 -1.64891 D19 0.45535 0.00020 0.02916 0.01225 0.04143 0.49678 D20 2.46891 0.00018 0.03037 0.01275 0.04317 2.51209 D21 2.57763 0.00009 0.03017 0.01116 0.04131 2.61894 D22 -1.55820 0.00021 0.02798 0.01170 0.03965 -1.51856 D23 0.45535 0.00020 0.02919 0.01220 0.04139 0.49675 D24 -0.30712 0.00000 -0.02267 -0.00762 -0.03026 -0.33738 D25 2.86028 -0.00002 -0.02008 -0.00698 -0.02703 2.83325 D26 -2.45036 -0.00006 -0.01974 -0.00824 -0.02795 -2.47831 D27 0.71704 -0.00008 -0.01715 -0.00760 -0.02472 0.69232 D28 1.82851 -0.00007 -0.02090 -0.00862 -0.02953 1.79898 D29 -1.28727 -0.00008 -0.01831 -0.00798 -0.02630 -1.31358 D30 0.01481 0.00007 -0.00004 0.00056 0.00052 0.01533 D31 -3.12954 0.00007 -0.00030 0.00044 0.00014 -3.12940 D32 3.12886 0.00008 -0.00274 -0.00014 -0.00286 3.12601 D33 -0.01548 0.00008 -0.00300 -0.00026 -0.00324 -0.01872 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.062147 0.001800 NO RMS Displacement 0.019544 0.001200 NO Predicted change in Energy=-7.308059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472117 0.704537 -0.134357 2 6 0 -1.129670 0.681665 -0.166392 3 6 0 -0.298164 1.906087 0.084926 4 6 0 -1.064163 3.232775 -0.086005 5 6 0 -2.540291 3.124960 0.165402 6 6 0 -3.191758 1.951207 0.133387 7 1 0 -3.073061 -0.185463 -0.305647 8 1 0 -0.572089 -0.234190 -0.348995 9 1 0 0.112975 1.841280 1.114228 10 1 0 -0.625654 3.995399 0.591491 11 1 0 -3.054596 4.065765 0.348028 12 1 0 -4.262977 1.875982 0.304741 13 1 0 -0.914789 3.621177 -1.115344 14 1 0 0.581484 1.904508 -0.592658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343024 0.000000 3 C 2.493568 1.501257 0.000000 4 C 2.894245 2.553216 1.541451 0.000000 5 C 2.439867 2.840709 2.553284 1.501261 0.000000 6 C 1.464157 2.440043 2.894351 2.493433 1.342806 7 H 1.087462 2.132621 3.496739 3.970927 3.385946 8 H 2.130113 1.087672 2.200934 3.511573 3.927125 9 H 3.087693 2.128112 1.110269 2.182309 3.096438 10 H 3.842663 3.436459 2.174645 1.110355 2.145939 11 H 3.445262 3.927098 3.511602 2.200927 1.087647 12 H 2.184553 3.386144 3.971016 3.496567 2.132372 13 H 3.448825 3.096355 2.182294 1.110273 2.128098 14 H 3.312770 2.145948 1.110362 2.174659 3.436515 6 7 8 9 10 6 C 0.000000 7 H 2.184536 0.000000 8 H 3.445478 2.501822 0.000000 9 H 3.448970 4.034174 2.630192 0.000000 10 H 3.312623 4.926893 4.333222 2.336463 0.000000 11 H 2.129845 4.301229 5.013810 3.945745 2.442127 12 H 1.087443 2.457240 4.301494 4.450330 4.219512 13 H 3.087510 4.450197 3.945705 3.032379 1.771137 14 H 3.842743 4.219722 2.442157 1.771145 2.689092 11 12 13 14 11 H 0.000000 12 H 2.501442 0.000000 13 H 2.630189 4.033945 0.000000 14 H 4.333243 4.926961 2.336447 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.274807 0.730643 -0.069376 2 6 0 0.122589 1.420017 -0.039845 3 6 0 -1.208702 0.753556 0.153204 4 6 0 -1.206354 -0.757131 -0.153215 5 6 0 0.126941 -1.419570 0.039875 6 6 0 1.276941 -0.726924 0.069365 7 1 0 2.239493 1.215781 -0.198203 8 1 0 0.095970 2.503909 -0.126448 9 1 0 -1.532598 0.922230 1.201697 10 1 0 -1.966647 -1.257969 0.482398 11 1 0 0.103607 -2.503510 0.126504 12 1 0 2.243002 -1.209271 0.198209 13 1 0 -1.529673 -0.926781 -1.201732 14 1 0 -1.970487 1.252056 -0.482472 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0779408 4.9908470 2.6271326 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7906335635 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001007 0.000003 -0.000834 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311459168843E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0016 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 0.001179196 0.000401055 0.000214376 2 6 -0.001461699 -0.000086516 0.000248016 3 6 0.000345479 -0.000241820 -0.001820075 4 6 -0.000018374 0.000435835 0.001815825 5 6 -0.000672694 -0.000994206 -0.000245090 6 6 0.000835976 0.000577509 -0.000220935 7 1 0.000076917 0.000083888 0.000225664 8 1 0.000136981 0.000299360 -0.000210140 9 1 -0.000159520 -0.000058220 0.000553048 10 1 -0.000101599 -0.000455588 -0.000770549 11 1 0.000328867 0.000001254 0.000214311 12 1 0.000088972 0.000006642 -0.000225093 13 1 -0.000130226 -0.000109043 -0.000552547 14 1 -0.000448275 0.000139851 0.000773189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820075 RMS 0.000618967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421727 RMS 0.000307887 Search for a local minimum. Step number 10 out of a maximum of 81 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 4 5 6 7 8 9 10 DE= -4.23D-05 DEPred=-7.31D-06 R= 5.78D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.8497D+00 4.8631D-01 Trust test= 5.78D+00 RLast= 1.62D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.01304 0.01604 0.01839 0.01987 Eigenvalues --- 0.02045 0.02592 0.04647 0.05465 0.06623 Eigenvalues --- 0.06941 0.10168 0.10301 0.10636 0.12642 Eigenvalues --- 0.15593 0.15994 0.16001 0.16537 0.21317 Eigenvalues --- 0.21348 0.21999 0.33711 0.33724 0.33727 Eigenvalues --- 0.33810 0.36230 0.37064 0.37230 0.37230 Eigenvalues --- 0.42883 0.44414 0.44735 0.46118 0.51178 Eigenvalues --- 1.31984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.44744512D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23512 0.00000 -2.60150 1.28043 0.08595 Iteration 1 RMS(Cart)= 0.03741203 RMS(Int)= 0.00075037 Iteration 2 RMS(Cart)= 0.00086706 RMS(Int)= 0.00028963 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00028963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53795 -0.00142 0.00214 -0.00097 0.00131 2.53926 R2 2.76686 -0.00040 0.00091 0.00015 0.00133 2.76819 R3 2.05501 -0.00015 -0.00018 -0.00013 -0.00031 2.05469 R4 2.83696 -0.00041 0.00145 -0.00015 0.00119 2.83815 R5 2.05540 -0.00015 -0.00049 -0.00030 -0.00079 2.05461 R6 2.91292 -0.00031 -0.00012 -0.00037 -0.00078 2.91214 R7 2.09810 0.00046 -0.00186 0.00038 -0.00147 2.09663 R8 2.09828 -0.00083 0.00322 -0.00152 0.00170 2.09998 R9 2.83697 -0.00042 0.00145 -0.00016 0.00118 2.83815 R10 2.09827 -0.00082 0.00321 -0.00151 0.00170 2.09996 R11 2.09811 0.00046 -0.00185 0.00039 -0.00146 2.09665 R12 2.53754 -0.00114 0.00184 -0.00015 0.00184 2.53937 R13 2.05536 -0.00012 -0.00053 -0.00021 -0.00074 2.05462 R14 2.05497 -0.00012 -0.00021 -0.00006 -0.00026 2.05471 A1 2.10616 0.00018 -0.00126 -0.00037 -0.00189 2.10427 A2 2.13492 -0.00008 -0.00006 0.00057 0.00064 2.13557 A3 2.04209 -0.00010 0.00131 -0.00020 0.00125 2.04334 A4 2.13619 -0.00006 -0.00415 -0.00139 -0.00618 2.13001 A5 2.13029 0.00029 -0.00124 0.00141 0.00049 2.13078 A6 2.01632 -0.00023 0.00526 -0.00001 0.00556 2.02188 A7 1.99124 -0.00003 -0.00699 -0.00208 -0.01025 1.98098 A8 1.88882 -0.00007 0.00059 0.00029 0.00126 1.89008 A9 1.91290 0.00017 0.00308 0.00105 0.00448 1.91738 A10 1.91459 -0.00008 0.00376 -0.00078 0.00322 1.91781 A11 1.90417 0.00001 0.00000 0.00108 0.00151 1.90568 A12 1.84657 0.00001 0.00008 0.00065 0.00056 1.84713 A13 1.99132 -0.00007 -0.00693 -0.00223 -0.01034 1.98097 A14 1.90416 0.00003 -0.00001 0.00113 0.00156 1.90572 A15 1.91456 -0.00008 0.00374 -0.00076 0.00321 1.91778 A16 1.91289 0.00018 0.00307 0.00109 0.00452 1.91741 A17 1.88880 -0.00006 0.00057 0.00031 0.00126 1.89006 A18 1.84656 0.00000 0.00007 0.00066 0.00057 1.84712 A19 2.13627 -0.00011 -0.00410 -0.00154 -0.00629 2.12998 A20 2.01633 -0.00022 0.00527 -0.00004 0.00554 2.02187 A21 2.13021 0.00033 -0.00130 0.00161 0.00062 2.13083 A22 2.10618 0.00016 -0.00124 -0.00040 -0.00191 2.10427 A23 2.04214 -0.00011 0.00134 -0.00030 0.00118 2.04332 A24 2.13486 -0.00005 -0.00011 0.00070 0.00072 2.13558 D1 0.01526 0.00008 0.00486 -0.00187 0.00300 0.01826 D2 3.12599 0.00013 -0.00072 -0.00123 -0.00185 3.12414 D3 -3.12942 0.00006 0.00261 -0.00057 0.00200 -3.12742 D4 -0.01869 0.00011 -0.00298 0.00008 -0.00285 -0.02154 D5 0.16444 -0.00014 0.01732 0.00973 0.02696 0.19140 D6 -2.97418 -0.00011 0.01949 0.00849 0.02795 -2.94624 D7 -2.97423 -0.00011 0.01946 0.00849 0.02792 -2.94631 D8 0.17033 -0.00009 0.02163 0.00725 0.02890 0.19923 D9 -0.33728 0.00008 -0.04446 -0.01216 -0.05647 -0.39375 D10 1.79908 -0.00010 -0.04390 -0.01436 -0.05829 1.74078 D11 -2.47818 -0.00004 -0.04187 -0.01288 -0.05455 -2.53274 D12 2.83330 0.00002 -0.03914 -0.01280 -0.05183 2.78146 D13 -1.31353 -0.00016 -0.03858 -0.01499 -0.05366 -1.36718 D14 0.69240 -0.00010 -0.03655 -0.01352 -0.04992 0.64248 D15 0.47329 -0.00016 0.06121 0.01837 0.07950 0.55279 D16 2.61898 0.00005 0.06034 0.01908 0.07931 2.69828 D17 -1.64891 0.00003 0.06250 0.02008 0.08266 -1.56625 D18 -1.64891 0.00002 0.06249 0.02003 0.08260 -1.56631 D19 0.49678 0.00022 0.06162 0.02073 0.08240 0.57918 D20 2.51209 0.00020 0.06377 0.02174 0.08575 2.59784 D21 2.61894 0.00005 0.06032 0.01908 0.07928 2.69822 D22 -1.51856 0.00025 0.05945 0.01979 0.07909 -1.43947 D23 0.49675 0.00023 0.06160 0.02079 0.08244 0.57919 D24 -0.33738 0.00009 -0.04455 -0.01205 -0.05644 -0.39382 D25 2.83325 0.00003 -0.03918 -0.01280 -0.05188 2.78137 D26 -2.47831 -0.00003 -0.04198 -0.01278 -0.05456 -2.53287 D27 0.69232 -0.00009 -0.03662 -0.01352 -0.04999 0.64233 D28 1.79898 -0.00010 -0.04399 -0.01431 -0.05833 1.74065 D29 -1.31358 -0.00016 -0.03862 -0.01505 -0.05377 -1.36734 D30 0.01533 0.00009 0.00493 -0.00193 0.00302 0.01834 D31 -3.12940 0.00006 0.00264 -0.00062 0.00198 -3.12742 D32 3.12601 0.00014 -0.00070 -0.00116 -0.00176 3.12424 D33 -0.01872 0.00011 -0.00298 0.00014 -0.00280 -0.02152 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.122989 0.001800 NO RMS Displacement 0.037557 0.001200 NO Predicted change in Energy=-3.455713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469805 0.709058 -0.150421 2 6 0 -1.126656 0.686028 -0.182072 3 6 0 -0.301788 1.907446 0.106710 4 6 0 -1.064749 3.229066 -0.107787 5 6 0 -2.534951 3.125551 0.181091 6 6 0 -3.186688 1.950827 0.149429 7 1 0 -3.071762 -0.175043 -0.345938 8 1 0 -0.569317 -0.224931 -0.386157 9 1 0 0.057793 1.845109 1.154462 10 1 0 -0.610199 4.020309 0.526408 11 1 0 -3.045075 4.063748 0.385267 12 1 0 -4.253320 1.871608 0.345006 13 1 0 -0.939003 3.571537 -1.155590 14 1 0 0.610651 1.905379 -0.527603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343719 0.000000 3 C 2.490491 1.501886 0.000000 4 C 2.885557 2.544875 1.541038 0.000000 5 C 2.439996 2.840150 2.544863 1.501886 0.000000 6 C 1.464862 2.439947 2.885543 2.490518 1.343778 7 H 1.087297 2.133480 3.494912 3.958886 3.385239 8 H 2.130671 1.087255 2.204885 3.500434 3.925712 9 H 3.063018 2.129017 1.109490 2.183737 3.051115 10 H 3.857540 3.447622 2.176110 1.111254 2.150467 11 H 3.445553 3.925710 3.500408 2.204878 1.087257 12 H 2.185839 3.385179 3.958872 3.494953 2.133549 13 H 3.398161 3.051083 2.183722 1.109500 2.129007 14 H 3.326057 2.150452 1.111261 2.176087 3.447590 6 7 8 9 10 6 C 0.000000 7 H 2.185846 0.000000 8 H 3.445491 2.503265 0.000000 9 H 3.398224 4.015760 2.655530 0.000000 10 H 3.326134 4.941787 4.342408 2.360542 0.000000 11 H 2.130753 4.301479 5.011710 3.891247 2.439350 12 H 1.087303 2.462166 4.301389 4.386526 4.233456 13 H 3.062983 4.386463 3.891255 3.051311 1.771617 14 H 3.857489 4.233359 2.439375 1.771617 2.659763 11 12 13 14 11 H 0.000000 12 H 2.503389 0.000000 13 H 2.655570 4.015749 0.000000 14 H 4.342375 4.941740 2.360483 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.273422 0.727522 -0.080625 2 6 0 0.121966 1.419276 -0.045917 3 6 0 -1.203317 0.749689 0.179791 4 6 0 -1.203885 -0.748808 -0.179795 5 6 0 0.120888 -1.419388 0.045948 6 6 0 1.272900 -0.728441 0.080599 7 1 0 2.236940 1.208461 -0.230782 8 1 0 0.095131 2.501501 -0.146873 9 1 0 -1.483491 0.882192 1.245114 10 1 0 -1.993318 -1.265112 0.407666 11 1 0 0.093214 -2.501586 0.146998 12 1 0 2.236083 -1.210056 0.230777 13 1 0 -1.484082 -0.881062 -1.245153 14 1 0 -1.992319 1.266573 -0.407754 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0796612 4.9990352 2.6404372 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8487731264 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002011 -0.000004 0.000934 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311014946250E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0016 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 0.001601253 0.000539520 0.000239881 2 6 -0.002073610 -0.000182912 0.000595362 3 6 0.000911474 -0.000352789 -0.003053835 4 6 0.000144299 0.000960426 0.003046433 5 6 -0.001228151 -0.001766993 -0.000594976 6 6 0.001294677 0.001182502 -0.000234574 7 1 0.000040735 0.000133368 0.000266978 8 1 0.000273602 0.000445545 -0.000231860 9 1 -0.000134187 0.000035583 0.000829015 10 1 -0.000404557 -0.000979915 -0.001061267 11 1 0.000519688 0.000006198 0.000229448 12 1 0.000141761 -0.000026096 -0.000268704 13 1 -0.000036372 -0.000133321 -0.000825891 14 1 -0.001050613 0.000138883 0.001063990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003053835 RMS 0.001011439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001931790 RMS 0.000474460 Search for a local minimum. Step number 11 out of a maximum of 81 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 7 8 9 10 11 DE= -4.44D-05 DEPred=-3.46D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 1.8497D+00 9.4220D-01 Trust test= 1.29D+00 RLast= 3.14D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.01259 0.01604 0.01842 0.01992 Eigenvalues --- 0.02045 0.02595 0.04690 0.05554 0.06633 Eigenvalues --- 0.06996 0.10117 0.10221 0.10576 0.12568 Eigenvalues --- 0.15654 0.15992 0.16001 0.16543 0.21126 Eigenvalues --- 0.21180 0.21999 0.33711 0.33724 0.33727 Eigenvalues --- 0.33808 0.36268 0.37057 0.37230 0.37230 Eigenvalues --- 0.43147 0.44589 0.44893 0.46334 0.51442 Eigenvalues --- 1.37063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.54786430D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88386 -1.73362 -1.97351 2.86050 -0.03723 Iteration 1 RMS(Cart)= 0.00729117 RMS(Int)= 0.00049943 Iteration 2 RMS(Cart)= 0.00004598 RMS(Int)= 0.00049822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53926 -0.00186 -0.00314 0.00087 -0.00250 2.53677 R2 2.76819 -0.00052 -0.00091 0.00028 -0.00104 2.76714 R3 2.05469 -0.00018 -0.00015 0.00004 -0.00011 2.05458 R4 2.83815 -0.00057 -0.00145 0.00093 -0.00035 2.83780 R5 2.05461 -0.00019 -0.00033 -0.00001 -0.00034 2.05427 R6 2.91214 -0.00052 -0.00075 0.00030 0.00000 2.91214 R7 2.09663 0.00074 0.00352 0.00038 0.00391 2.10054 R8 2.09998 -0.00147 -0.00520 -0.00055 -0.00575 2.09423 R9 2.83815 -0.00057 -0.00146 0.00095 -0.00034 2.83781 R10 2.09996 -0.00147 -0.00518 -0.00056 -0.00574 2.09422 R11 2.09665 0.00073 0.00351 0.00038 0.00389 2.10054 R12 2.53937 -0.00193 -0.00256 -0.00048 -0.00326 2.53611 R13 2.05462 -0.00020 -0.00027 -0.00015 -0.00042 2.05420 R14 2.05471 -0.00019 -0.00010 -0.00008 -0.00018 2.05453 A1 2.10427 0.00023 0.00106 -0.00011 0.00153 2.10580 A2 2.13557 -0.00004 -0.00007 0.00050 0.00014 2.13571 A3 2.04334 -0.00019 -0.00099 -0.00039 -0.00167 2.04167 A4 2.13001 -0.00011 -0.00045 -0.00004 0.00068 2.13069 A5 2.13078 0.00050 0.00442 -0.00004 0.00380 2.13458 A6 2.02188 -0.00039 -0.00392 0.00012 -0.00437 2.01751 A7 1.98098 -0.00005 0.00079 -0.00037 0.00240 1.98339 A8 1.89008 -0.00007 -0.00398 -0.00040 -0.00506 1.88502 A9 1.91738 0.00023 0.00499 0.00074 0.00515 1.92254 A10 1.91781 -0.00021 -0.00401 -0.00107 -0.00555 1.91226 A11 1.90568 0.00006 0.00247 0.00063 0.00244 1.90812 A12 1.84713 0.00005 -0.00047 0.00053 0.00035 1.84748 A13 1.98097 -0.00004 0.00068 -0.00013 0.00254 1.98351 A14 1.90572 0.00005 0.00250 0.00054 0.00237 1.90809 A15 1.91778 -0.00021 -0.00398 -0.00110 -0.00555 1.91223 A16 1.91741 0.00022 0.00501 0.00066 0.00509 1.92251 A17 1.89006 -0.00007 -0.00395 -0.00044 -0.00507 1.88499 A18 1.84712 0.00005 -0.00045 0.00051 0.00034 1.84747 A19 2.12998 -0.00009 -0.00056 0.00021 0.00083 2.13080 A20 2.02187 -0.00039 -0.00394 0.00018 -0.00433 2.01754 A21 2.13083 0.00049 0.00454 -0.00037 0.00360 2.13443 A22 2.10427 0.00024 0.00104 -0.00007 0.00155 2.10582 A23 2.04332 -0.00019 -0.00106 -0.00023 -0.00157 2.04175 A24 2.13558 -0.00005 0.00002 0.00029 0.00002 2.13561 D1 0.01826 0.00009 0.00822 -0.00110 0.00710 0.02536 D2 3.12414 0.00019 0.01097 0.00018 0.01098 3.13512 D3 -3.12742 0.00004 0.01035 -0.00177 0.00865 -3.11877 D4 -0.02154 0.00014 0.01310 -0.00049 0.01254 -0.00901 D5 0.19140 -0.00019 -0.01832 0.00173 -0.01647 0.17494 D6 -2.94624 -0.00014 -0.02037 0.00231 -0.01802 -2.96425 D7 -2.94631 -0.00014 -0.02034 0.00236 -0.01794 -2.96425 D8 0.19923 -0.00009 -0.02239 0.00295 -0.01949 0.17974 D9 -0.39375 0.00023 0.01046 -0.00011 0.01007 -0.38368 D10 1.74078 -0.00013 0.00288 -0.00202 0.00094 1.74172 D11 -2.53274 0.00001 0.00282 -0.00122 0.00129 -2.53145 D12 2.78146 0.00011 0.00779 -0.00131 0.00628 2.78774 D13 -1.36718 -0.00024 0.00021 -0.00323 -0.00285 -1.37004 D14 0.64248 -0.00010 0.00015 -0.00242 -0.00250 0.63998 D15 0.55279 -0.00036 -0.01881 0.00072 -0.01791 0.53488 D16 2.69828 -0.00005 -0.00983 0.00188 -0.00774 2.69054 D17 -1.56625 -0.00008 -0.01115 0.00218 -0.00909 -1.57534 D18 -1.56631 -0.00008 -0.01117 0.00229 -0.00900 -1.57531 D19 0.57918 0.00022 -0.00219 0.00345 0.00117 0.58035 D20 2.59784 0.00019 -0.00351 0.00375 -0.00018 2.59766 D21 2.69822 -0.00005 -0.00980 0.00189 -0.00770 2.69052 D22 -1.43947 0.00025 -0.00082 0.00305 0.00247 -1.43700 D23 0.57919 0.00022 -0.00214 0.00335 0.00112 0.58031 D24 -0.39382 0.00022 0.01059 -0.00031 0.01001 -0.38382 D25 2.78137 0.00011 0.00783 -0.00129 0.00634 2.78771 D26 -2.53287 0.00001 0.00297 -0.00141 0.00126 -2.53160 D27 0.64233 -0.00010 0.00021 -0.00239 -0.00240 0.63992 D28 1.74065 -0.00013 0.00299 -0.00212 0.00096 1.74161 D29 -1.36734 -0.00024 0.00023 -0.00310 -0.00271 -1.37005 D30 0.01834 0.00008 0.00813 -0.00101 0.00710 0.02545 D31 -3.12742 0.00004 0.01030 -0.00163 0.00873 -3.11868 D32 3.12424 0.00019 0.01098 0.00005 0.01086 3.13510 D33 -0.02152 0.00014 0.01314 -0.00058 0.01249 -0.00902 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.034602 0.001800 NO RMS Displacement 0.007290 0.001200 NO Predicted change in Energy=-1.155856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469302 0.708487 -0.145013 2 6 0 -1.127593 0.685262 -0.181240 3 6 0 -0.300887 1.906899 0.100299 4 6 0 -1.064850 3.229956 -0.101377 5 6 0 -2.536161 3.124885 0.180264 6 6 0 -3.186929 1.951729 0.144061 7 1 0 -3.071918 -0.177850 -0.327627 8 1 0 -0.567666 -0.223453 -0.387262 9 1 0 0.061309 1.842378 1.149209 10 1 0 -0.609909 4.016519 0.533040 11 1 0 -3.043138 4.064129 0.386281 12 1 0 -4.255814 1.873304 0.326699 13 1 0 -0.939721 3.575831 -1.150318 14 1 0 0.607710 1.907613 -0.534211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342398 0.000000 3 C 2.489657 1.501700 0.000000 4 C 2.886554 2.546719 1.541036 0.000000 5 C 2.439110 2.840160 2.546828 1.501705 0.000000 6 C 1.464310 2.439390 2.886722 2.489443 1.342053 7 H 1.087239 2.132321 3.493982 3.961395 3.384235 8 H 2.131529 1.087073 2.201655 3.500707 3.925357 9 H 3.060181 2.126616 1.111558 2.181185 3.054591 10 H 3.854890 3.446080 2.175605 1.108214 2.151722 11 H 3.445561 3.925319 3.500766 2.201653 1.087036 12 H 2.184248 3.384555 3.961544 3.493709 2.131925 13 H 3.401752 3.054472 2.181166 1.111560 2.126599 14 H 3.325264 2.151745 1.108220 2.175636 3.446179 6 7 8 9 10 6 C 0.000000 7 H 2.184221 0.000000 8 H 3.445905 2.505378 0.000000 9 H 3.401959 4.009922 2.650284 0.000000 10 H 3.325011 4.939126 4.338906 2.357348 0.000000 11 H 2.131098 4.301729 5.010956 3.893048 2.438115 12 H 1.087208 2.457028 4.302158 4.394886 4.234214 13 H 3.059913 4.394680 3.892973 3.048728 1.771066 14 H 3.855034 4.234560 2.438144 1.771077 2.658779 11 12 13 14 11 H 0.000000 12 H 2.504764 0.000000 13 H 2.650270 4.009570 0.000000 14 H 4.338957 4.939251 2.357346 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271025 0.731344 -0.075640 2 6 0 0.118928 1.419695 -0.045990 3 6 0 -1.206130 0.747857 0.173001 4 6 0 -1.202229 -0.753824 -0.173021 5 6 0 0.126200 -1.418964 0.046032 6 6 0 1.274598 -0.725125 0.075639 7 1 0 2.234844 1.215332 -0.213106 8 1 0 0.085619 2.501303 -0.149636 9 1 0 -1.487871 0.883312 1.239694 10 1 0 -1.988187 -1.267805 0.415394 11 1 0 0.098388 -2.500690 0.149677 12 1 0 2.240716 -1.204444 0.213080 13 1 0 -1.483198 -0.890706 -1.239738 14 1 0 -1.994664 1.257804 -0.415488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0815290 5.0027602 2.6391014 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8699168363 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000307 0.000005 -0.001438 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310570722548E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0016 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 0.000330851 0.000000309 -0.000011196 2 6 -0.000265615 0.000122262 -0.000044789 3 6 0.000010032 -0.000008674 -0.000337561 4 6 0.000027414 0.000038546 0.000335597 5 6 0.000183384 0.000073212 0.000049194 6 6 0.000003584 -0.000101097 -0.000004571 7 1 0.000010369 -0.000011217 0.000016915 8 1 0.000040247 0.000036896 -0.000006542 9 1 -0.000028606 -0.000029324 0.000182084 10 1 -0.000081026 -0.000186861 -0.000197948 11 1 0.000055857 0.000066946 0.000014360 12 1 -0.000039179 -0.000014435 -0.000013333 13 1 -0.000039824 -0.000010037 -0.000182676 14 1 -0.000207486 0.000023472 0.000200468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337561 RMS 0.000131417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331537 RMS 0.000083770 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.44D-05 DEPred=-1.16D-04 R= 3.84D-01 Trust test= 3.84D-01 RLast= 5.84D-02 DXMaxT set to 1.10D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.01092 0.01604 0.01840 0.01928 Eigenvalues --- 0.01991 0.02631 0.04321 0.04676 0.06639 Eigenvalues --- 0.06865 0.09965 0.10236 0.10457 0.12586 Eigenvalues --- 0.13999 0.15976 0.15995 0.16007 0.20660 Eigenvalues --- 0.21172 0.22000 0.31354 0.33717 0.33727 Eigenvalues --- 0.33731 0.33821 0.36683 0.37108 0.37230 Eigenvalues --- 0.37230 0.43367 0.44637 0.45624 0.50086 Eigenvalues --- 0.80251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.51540384D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03342 0.95025 -2.18073 1.21587 -0.01880 Iteration 1 RMS(Cart)= 0.01396546 RMS(Int)= 0.00017136 Iteration 2 RMS(Cart)= 0.00012007 RMS(Int)= 0.00013965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53677 -0.00033 -0.00072 0.00058 -0.00021 2.53655 R2 2.76714 0.00001 0.00043 0.00019 0.00051 2.76765 R3 2.05458 0.00000 -0.00020 0.00012 -0.00009 2.05449 R4 2.83780 -0.00018 0.00015 -0.00007 0.00013 2.83793 R5 2.05427 -0.00001 -0.00043 0.00009 -0.00035 2.05392 R6 2.91214 -0.00017 -0.00063 -0.00007 -0.00057 2.91156 R7 2.10054 0.00016 0.00038 0.00037 0.00074 2.10128 R8 2.09423 -0.00028 -0.00091 -0.00059 -0.00150 2.09273 R9 2.83781 -0.00020 0.00013 -0.00005 0.00013 2.83794 R10 2.09422 -0.00028 -0.00090 -0.00060 -0.00149 2.09273 R11 2.10054 0.00016 0.00038 0.00036 0.00074 2.10129 R12 2.53611 0.00012 0.00032 -0.00014 0.00011 2.53623 R13 2.05420 0.00003 -0.00032 0.00001 -0.00031 2.05389 R14 2.05453 0.00004 -0.00011 0.00005 -0.00006 2.05447 A1 2.10580 -0.00001 -0.00060 -0.00011 -0.00054 2.10525 A2 2.13571 -0.00001 0.00038 0.00014 0.00044 2.13615 A3 2.04167 0.00002 0.00021 -0.00003 0.00010 2.04178 A4 2.13069 0.00003 -0.00261 -0.00017 -0.00246 2.12823 A5 2.13458 0.00004 0.00138 0.00026 0.00149 2.13607 A6 2.01751 -0.00007 0.00120 -0.00010 0.00095 2.01846 A7 1.98339 0.00006 -0.00415 -0.00014 -0.00374 1.97964 A8 1.88502 -0.00002 -0.00026 0.00000 -0.00047 1.88455 A9 1.92254 -0.00002 0.00303 -0.00016 0.00272 1.92526 A10 1.91226 -0.00001 0.00004 -0.00008 -0.00017 1.91208 A11 1.90812 -0.00003 0.00139 0.00008 0.00128 1.90941 A12 1.84748 0.00002 0.00024 0.00032 0.00064 1.84812 A13 1.98351 -0.00001 -0.00435 0.00000 -0.00380 1.97971 A14 1.90809 0.00000 0.00146 0.00003 0.00131 1.90939 A15 1.91223 0.00000 0.00006 -0.00009 -0.00017 1.91206 A16 1.92251 0.00000 0.00309 -0.00019 0.00274 1.92525 A17 1.88499 0.00000 -0.00023 -0.00002 -0.00046 1.88452 A18 1.84747 0.00001 0.00026 0.00031 0.00065 1.84812 A19 2.13080 -0.00006 -0.00281 -0.00003 -0.00252 2.12829 A20 2.01754 -0.00005 0.00115 -0.00006 0.00094 2.01848 A21 2.13443 0.00011 0.00163 0.00009 0.00156 2.13599 A22 2.10582 -0.00003 -0.00063 -0.00009 -0.00056 2.10527 A23 2.04175 0.00000 0.00008 0.00006 0.00007 2.04182 A24 2.13561 0.00003 0.00055 0.00003 0.00049 2.13610 D1 0.02536 0.00000 0.00259 -0.00071 0.00188 0.02724 D2 3.13512 -0.00002 0.00191 -0.00097 0.00088 3.13600 D3 -3.11877 0.00001 0.00205 -0.00008 0.00200 -3.11677 D4 -0.00901 0.00000 0.00137 -0.00034 0.00100 -0.00801 D5 0.17494 0.00001 0.00688 0.00134 0.00825 0.18319 D6 -2.96425 0.00000 0.00737 0.00078 0.00817 -2.95608 D7 -2.96425 -0.00001 0.00739 0.00074 0.00814 -2.95611 D8 0.17974 -0.00001 0.00788 0.00019 0.00806 0.18780 D9 -0.38368 -0.00003 -0.01932 -0.00042 -0.01983 -0.40352 D10 1.74172 -0.00002 -0.02224 -0.00061 -0.02283 1.71890 D11 -2.53145 -0.00002 -0.02048 -0.00031 -0.02088 -2.55232 D12 2.78774 -0.00002 -0.01867 -0.00018 -0.01892 2.76883 D13 -1.37004 -0.00001 -0.02159 -0.00037 -0.02191 -1.39194 D14 0.63998 -0.00001 -0.01982 -0.00007 -0.01996 0.62002 D15 0.53488 0.00005 0.02648 0.00103 0.02757 0.56245 D16 2.69054 0.00004 0.02857 0.00080 0.02943 2.71998 D17 -1.57534 0.00005 0.02975 0.00113 0.03085 -1.54449 D18 -1.57531 0.00004 0.02968 0.00118 0.03083 -1.54449 D19 0.58035 0.00003 0.03177 0.00094 0.03268 0.61304 D20 2.59766 0.00004 0.03295 0.00128 0.03410 2.63176 D21 2.69052 0.00004 0.02857 0.00079 0.02943 2.71995 D22 -1.43700 0.00003 0.03066 0.00056 0.03129 -1.40571 D23 0.58031 0.00004 0.03184 0.00089 0.03271 0.61301 D24 -0.38382 -0.00002 -0.01920 -0.00047 -0.01975 -0.40357 D25 2.78771 -0.00001 -0.01867 -0.00019 -0.01892 2.76879 D26 -2.53160 -0.00001 -0.02035 -0.00035 -0.02079 -2.55240 D27 0.63992 0.00000 -0.01982 -0.00007 -0.01996 0.61996 D28 1.74161 -0.00002 -0.02219 -0.00060 -0.02277 1.71884 D29 -1.37005 -0.00002 -0.02166 -0.00032 -0.02194 -1.39198 D30 0.02545 0.00001 0.00254 -0.00072 0.00181 0.02726 D31 -3.11868 0.00001 0.00202 -0.00014 0.00190 -3.11678 D32 3.13510 0.00000 0.00198 -0.00102 0.00091 3.13601 D33 -0.00902 0.00000 0.00146 -0.00044 0.00100 -0.00803 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.046955 0.001800 NO RMS Displacement 0.013985 0.001200 NO Predicted change in Energy=-1.122097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468065 0.710314 -0.150539 2 6 0 -1.126482 0.687045 -0.187264 3 6 0 -0.302376 1.907389 0.107564 4 6 0 -1.065134 3.228491 -0.108645 5 6 0 -2.534031 3.125059 0.186254 6 6 0 -3.184727 1.951809 0.149583 7 1 0 -3.071333 -0.173974 -0.340508 8 1 0 -0.565577 -0.218853 -0.401884 9 1 0 0.039582 1.843625 1.163705 10 1 0 -0.604377 4.024470 0.508207 11 1 0 -3.038052 4.063773 0.400885 12 1 0 -4.252162 1.871691 0.339624 13 1 0 -0.949431 3.556459 -1.164812 14 1 0 0.617295 1.908393 -0.509364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342287 0.000000 3 C 2.487934 1.501770 0.000000 4 C 2.882913 2.543402 1.540733 0.000000 5 C 2.439012 2.839828 2.543462 1.501773 0.000000 6 C 1.464578 2.439152 2.883000 2.487825 1.342113 7 H 1.087192 2.132436 3.492845 3.956686 3.383755 8 H 2.132131 1.086889 2.202207 3.495673 3.924598 9 H 3.049578 2.126617 1.111951 2.181084 3.036605 10 H 3.858874 3.448867 2.175719 1.107423 2.153174 11 H 3.445960 3.924577 3.495705 2.202208 1.086870 12 H 2.184505 3.383914 3.956759 3.492707 2.132237 13 H 3.381647 3.036525 2.181067 1.111952 2.126603 14 H 3.329203 2.153183 1.107427 2.175730 3.448915 6 7 8 9 10 6 C 0.000000 7 H 2.184491 0.000000 8 H 3.446133 2.506909 0.000000 9 H 3.381763 4.001394 2.659154 0.000000 10 H 3.329076 4.942987 4.339996 2.366527 0.000000 11 H 2.131914 4.302240 5.009836 3.870760 2.436357 12 H 1.087176 2.457983 4.302455 4.370237 4.239012 13 H 3.049440 4.370134 3.870708 3.055149 1.771183 14 H 3.858946 4.239191 2.436373 1.771187 2.646831 11 12 13 14 11 H 0.000000 12 H 2.506600 0.000000 13 H 2.659156 4.001226 0.000000 14 H 4.340020 4.943050 2.366508 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.270560 0.729611 -0.079274 2 6 0 0.119418 1.419280 -0.048256 3 6 0 -1.203540 0.746963 0.182150 4 6 0 -1.201507 -0.750080 -0.182154 5 6 0 0.123220 -1.418905 0.048265 6 6 0 1.272431 -0.726359 0.079272 7 1 0 2.234497 1.211443 -0.222973 8 1 0 0.085147 2.500098 -0.157734 9 1 0 -1.467947 0.868475 1.255350 10 1 0 -1.997814 -1.268221 0.386891 11 1 0 0.091820 -2.499790 0.157759 12 1 0 2.237567 -1.205743 0.222992 13 1 0 -1.465548 -0.872280 -1.255368 14 1 0 -2.001208 1.262963 -0.386940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0829425 5.0079249 2.6448652 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9045352389 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000771 -0.000004 0.000597 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310466703963E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0016 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 0.000061340 -0.000050895 -0.000012953 2 6 -0.000033984 0.000047066 -0.000030796 3 6 -0.000020845 0.000032393 -0.000022618 4 6 0.000032545 -0.000020767 0.000019390 5 6 0.000129859 0.000128955 0.000036522 6 6 -0.000094454 -0.000115903 0.000005853 7 1 0.000000069 -0.000006578 -0.000010905 8 1 0.000001780 -0.000010989 0.000010357 9 1 0.000002377 -0.000011279 0.000046520 10 1 -0.000009817 -0.000027093 -0.000018785 11 1 -0.000006697 0.000032676 -0.000007234 12 1 -0.000023303 -0.000011115 0.000011392 13 1 -0.000008330 0.000008440 -0.000046972 14 1 -0.000030540 0.000005088 0.000020229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129859 RMS 0.000044042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183216 RMS 0.000027967 Search for a local minimum. Step number 13 out of a maximum of 81 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 9 10 11 12 13 DE= -1.04D-05 DEPred=-1.12D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.8497D+00 3.5746D-01 Trust test= 9.27D-01 RLast= 1.19D-01 DXMaxT set to 1.10D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01073 0.01604 0.01841 0.01927 Eigenvalues --- 0.01993 0.02632 0.04246 0.04691 0.06645 Eigenvalues --- 0.06858 0.09892 0.10205 0.10435 0.12559 Eigenvalues --- 0.13902 0.15983 0.15995 0.16009 0.20609 Eigenvalues --- 0.21092 0.22000 0.30332 0.33716 0.33725 Eigenvalues --- 0.33730 0.33817 0.36645 0.37108 0.37230 Eigenvalues --- 0.37230 0.43383 0.44632 0.45566 0.49901 Eigenvalues --- 0.80526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.16814676D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27211 -0.35353 0.12544 -0.20146 0.15744 Iteration 1 RMS(Cart)= 0.00274069 RMS(Int)= 0.00002787 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00002763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53655 -0.00004 -0.00005 -0.00001 -0.00008 2.53648 R2 2.76765 0.00004 0.00017 0.00004 0.00018 2.76783 R3 2.05449 0.00001 -0.00001 0.00000 -0.00001 2.05448 R4 2.83793 -0.00001 -0.00002 0.00008 0.00007 2.83800 R5 2.05392 0.00001 -0.00005 0.00001 -0.00004 2.05388 R6 2.91156 -0.00004 -0.00017 -0.00001 -0.00016 2.91141 R7 2.10128 0.00005 0.00005 0.00010 0.00015 2.10143 R8 2.09273 -0.00004 -0.00018 -0.00001 -0.00020 2.09253 R9 2.83794 -0.00002 -0.00002 0.00007 0.00006 2.83800 R10 2.09273 -0.00003 -0.00018 -0.00001 -0.00019 2.09253 R11 2.10129 0.00005 0.00005 0.00010 0.00015 2.10143 R12 2.53623 0.00018 0.00019 0.00014 0.00032 2.53655 R13 2.05389 0.00003 -0.00003 0.00003 0.00000 2.05389 R14 2.05447 0.00003 0.00001 0.00001 0.00002 2.05449 A1 2.10525 -0.00002 -0.00019 -0.00002 -0.00019 2.10507 A2 2.13615 0.00000 0.00010 0.00002 0.00011 2.13626 A3 2.04178 0.00001 0.00009 0.00000 0.00008 2.04186 A4 2.12823 0.00003 -0.00054 0.00008 -0.00040 2.12783 A5 2.13607 -0.00002 0.00022 -0.00007 0.00012 2.13619 A6 2.01846 -0.00001 0.00031 -0.00001 0.00027 2.01873 A7 1.97964 0.00003 -0.00089 0.00002 -0.00076 1.97888 A8 1.88455 -0.00001 0.00016 -0.00010 0.00003 1.88457 A9 1.92526 -0.00001 0.00032 0.00008 0.00037 1.92563 A10 1.91208 0.00000 0.00016 -0.00003 0.00011 1.91219 A11 1.90941 -0.00002 0.00019 0.00000 0.00016 1.90956 A12 1.84812 0.00001 0.00013 0.00002 0.00016 1.84828 A13 1.97971 -0.00001 -0.00094 -0.00002 -0.00084 1.97887 A14 1.90939 0.00000 0.00021 0.00001 0.00018 1.90958 A15 1.91206 0.00001 0.00016 -0.00001 0.00012 1.91218 A16 1.92525 0.00000 0.00033 0.00009 0.00039 1.92564 A17 1.88452 0.00000 0.00017 -0.00008 0.00005 1.88457 A18 1.84812 0.00000 0.00013 0.00002 0.00017 1.84828 A19 2.12829 -0.00001 -0.00059 0.00005 -0.00047 2.12781 A20 2.01848 -0.00001 0.00030 -0.00002 0.00025 2.01873 A21 2.13599 0.00002 0.00028 -0.00003 0.00022 2.13621 A22 2.10527 -0.00003 -0.00020 -0.00003 -0.00020 2.10506 A23 2.04182 0.00001 0.00006 -0.00001 0.00003 2.04185 A24 2.13610 0.00002 0.00014 0.00004 0.00017 2.13627 D1 0.02724 -0.00001 -0.00001 0.00005 0.00005 0.02728 D2 3.13600 -0.00002 -0.00028 -0.00003 -0.00032 3.13568 D3 -3.11677 0.00000 -0.00009 -0.00002 -0.00010 -3.11688 D4 -0.00801 -0.00001 -0.00037 -0.00010 -0.00047 -0.00848 D5 0.18319 0.00001 0.00224 -0.00014 0.00211 0.18530 D6 -2.95608 0.00001 0.00233 -0.00012 0.00221 -2.95388 D7 -2.95611 0.00000 0.00232 -0.00007 0.00225 -2.95386 D8 0.18780 0.00000 0.00241 -0.00006 0.00235 0.19015 D9 -0.40352 -0.00002 -0.00395 0.00006 -0.00391 -0.40742 D10 1.71890 0.00000 -0.00422 -0.00003 -0.00425 1.71465 D11 -2.55232 -0.00001 -0.00380 -0.00002 -0.00384 -2.55616 D12 2.76883 -0.00001 -0.00369 0.00014 -0.00357 2.76526 D13 -1.39194 0.00000 -0.00395 0.00004 -0.00390 -1.39585 D14 0.62002 0.00000 -0.00354 0.00006 -0.00350 0.61653 D15 0.56245 0.00002 0.00569 -0.00014 0.00556 0.56801 D16 2.71998 0.00001 0.00562 -0.00003 0.00560 2.72558 D17 -1.54449 0.00002 0.00599 -0.00001 0.00598 -1.53851 D18 -1.54449 0.00001 0.00597 0.00000 0.00596 -1.53853 D19 0.61304 0.00000 0.00590 0.00010 0.00600 0.61904 D20 2.63176 0.00001 0.00627 0.00013 0.00637 2.63813 D21 2.71995 0.00001 0.00562 -0.00001 0.00562 2.72557 D22 -1.40571 0.00000 0.00555 0.00009 0.00566 -1.40005 D23 0.61301 0.00001 0.00592 0.00011 0.00603 0.61904 D24 -0.40357 -0.00001 -0.00391 0.00006 -0.00387 -0.40743 D25 2.76879 0.00000 -0.00369 0.00016 -0.00354 2.76525 D26 -2.55240 0.00000 -0.00376 -0.00001 -0.00379 -2.55619 D27 0.61996 0.00001 -0.00355 0.00010 -0.00346 0.61650 D28 1.71884 0.00000 -0.00419 -0.00003 -0.00422 1.71462 D29 -1.39198 0.00000 -0.00397 0.00008 -0.00389 -1.39587 D30 0.02726 0.00000 -0.00003 0.00007 0.00004 0.02730 D31 -3.11678 0.00000 -0.00013 0.00006 -0.00007 -3.11685 D32 3.13601 -0.00001 -0.00026 -0.00004 -0.00032 3.13570 D33 -0.00803 -0.00001 -0.00036 -0.00006 -0.00042 -0.00845 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009063 0.001800 NO RMS Displacement 0.002742 0.001200 NO Predicted change in Energy=-5.065996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467841 0.710630 -0.151744 2 6 0 -1.126297 0.687435 -0.188390 3 6 0 -0.302702 1.907528 0.109077 4 6 0 -1.065135 3.228222 -0.110169 5 6 0 -2.533554 3.125143 0.187391 6 6 0 -3.184337 1.951745 0.150806 7 1 0 -3.071189 -0.173181 -0.343627 8 1 0 -0.565261 -0.218016 -0.404441 9 1 0 0.035416 1.843954 1.166547 10 1 0 -0.603325 4.025976 0.503411 11 1 0 -3.037089 4.063790 0.403452 12 1 0 -4.251415 1.871203 0.342726 13 1 0 -0.951174 3.552766 -1.167664 14 1 0 0.619033 1.908495 -0.504571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342245 0.000000 3 C 2.487654 1.501807 0.000000 4 C 2.882288 2.542727 1.540651 0.000000 5 C 2.439099 2.839719 2.542719 1.501806 0.000000 6 C 1.464673 2.439069 2.882276 2.487673 1.342282 7 H 1.087184 2.132454 3.492680 3.955793 3.383781 8 H 2.132147 1.086867 2.202402 3.494714 3.924430 9 H 3.047722 2.126727 1.112028 2.181150 3.033116 10 H 3.859684 3.449339 2.175705 1.107321 2.153404 11 H 3.446152 3.924433 3.494709 2.202404 1.086871 12 H 2.184620 3.383748 3.955787 3.492706 2.132497 13 H 3.377885 3.033111 2.181145 1.112030 2.126726 14 H 3.329889 2.153401 1.107322 2.175697 3.449326 6 7 8 9 10 6 C 0.000000 7 H 2.184623 0.000000 8 H 3.446116 2.507066 0.000000 9 H 3.377892 4.000056 2.660927 0.000000 10 H 3.329923 4.943758 4.340174 2.368324 0.000000 11 H 2.132193 4.302466 5.009639 3.866558 2.436109 12 H 1.087187 2.458357 4.302420 4.365357 4.239980 13 H 3.047729 4.365339 3.866553 3.056458 1.771276 14 H 3.859665 4.239931 2.436109 1.771273 2.644600 11 12 13 14 11 H 0.000000 12 H 2.507133 0.000000 13 H 2.660938 4.000066 0.000000 14 H 4.340165 4.943741 2.368305 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271457 0.727658 -0.080119 2 6 0 0.121374 1.418991 -0.048655 3 6 0 -1.202047 0.748292 0.184032 4 6 0 -1.202400 -0.747747 -0.184033 5 6 0 0.120708 -1.419060 0.048663 6 6 0 1.271133 -0.728224 0.080118 7 1 0 2.235963 1.207819 -0.225522 8 1 0 0.088429 2.499738 -0.159021 9 1 0 -1.463026 0.867440 1.258415 10 1 0 -2.001297 -1.265644 0.381391 11 1 0 0.087258 -2.499794 0.159040 12 1 0 2.235434 -1.208811 0.225499 13 1 0 -1.463417 -0.866761 -1.258424 14 1 0 -2.000694 1.266558 -0.381410 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832253 5.0085483 2.6459675 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9097673946 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 -0.000003 0.000770 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461893791E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 1.0016 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 -0.000029147 -0.000008612 -0.000003328 2 6 0.000038463 0.000015709 -0.000005803 3 6 -0.000008250 0.000011979 -0.000007020 4 6 0.000003384 -0.000015689 0.000006195 5 6 0.000010239 -0.000014269 0.000004954 6 6 -0.000004955 0.000020748 0.000004066 7 1 -0.000003592 -0.000001959 -0.000001482 8 1 0.000005668 -0.000006167 0.000001344 9 1 -0.000000677 -0.000004656 0.000010850 10 1 -0.000000934 -0.000003372 -0.000003386 11 1 -0.000002972 0.000002815 -0.000002242 12 1 0.000000392 0.000000834 0.000002117 13 1 -0.000004575 0.000002183 -0.000009965 14 1 -0.000003045 0.000000456 0.000003699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038463 RMS 0.000010335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036618 RMS 0.000006137 Search for a local minimum. Step number 14 out of a maximum of 81 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 9 10 11 12 13 14 DE= -4.81D-07 DEPred=-5.07D-07 R= 9.50D-01 Trust test= 9.50D-01 RLast= 2.25D-02 DXMaxT set to 1.10D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.01071 0.01604 0.01842 0.01914 Eigenvalues --- 0.01994 0.02628 0.04259 0.04694 0.06647 Eigenvalues --- 0.06832 0.09878 0.10198 0.10431 0.12553 Eigenvalues --- 0.13859 0.15984 0.15996 0.16052 0.20595 Eigenvalues --- 0.21088 0.22006 0.29126 0.33704 0.33721 Eigenvalues --- 0.33742 0.33817 0.36949 0.37230 0.37230 Eigenvalues --- 0.39871 0.43368 0.44976 0.45703 0.49731 Eigenvalues --- 0.79941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.38681024D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77368 0.36188 -0.15827 0.01335 0.00936 Iteration 1 RMS(Cart)= 0.00104522 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53648 0.00004 0.00003 0.00005 0.00008 2.53656 R2 2.76783 0.00001 0.00004 0.00002 0.00006 2.76789 R3 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 R4 2.83800 -0.00001 0.00000 0.00001 0.00001 2.83802 R5 2.05388 0.00001 -0.00002 0.00002 -0.00001 2.05388 R6 2.91141 -0.00001 -0.00003 -0.00002 -0.00006 2.91135 R7 2.10143 0.00001 -0.00001 0.00004 0.00003 2.10146 R8 2.09253 0.00000 -0.00004 0.00000 -0.00005 2.09249 R9 2.83800 -0.00001 0.00000 0.00002 0.00001 2.83802 R10 2.09253 0.00000 -0.00004 0.00000 -0.00005 2.09249 R11 2.10143 0.00001 -0.00001 0.00004 0.00003 2.10146 R12 2.53655 -0.00001 0.00000 -0.00002 -0.00001 2.53653 R13 2.05389 0.00000 -0.00003 0.00001 -0.00002 2.05387 R14 2.05449 0.00000 -0.00001 0.00000 -0.00001 2.05448 A1 2.10507 -0.00001 -0.00005 -0.00002 -0.00007 2.10500 A2 2.13626 0.00001 0.00003 0.00002 0.00005 2.13631 A3 2.04186 0.00000 0.00002 0.00000 0.00002 2.04188 A4 2.12783 0.00000 -0.00020 0.00002 -0.00019 2.12764 A5 2.13619 0.00000 0.00008 -0.00001 0.00008 2.13627 A6 2.01873 0.00000 0.00011 -0.00001 0.00011 2.01883 A7 1.97888 0.00000 -0.00029 -0.00001 -0.00031 1.97857 A8 1.88457 0.00000 0.00003 -0.00004 0.00000 1.88458 A9 1.92563 0.00000 0.00013 0.00003 0.00016 1.92579 A10 1.91219 0.00000 0.00005 0.00000 0.00005 1.91224 A11 1.90956 0.00000 0.00007 0.00001 0.00008 1.90964 A12 1.84828 0.00000 0.00004 0.00001 0.00004 1.84833 A13 1.97887 0.00001 -0.00029 0.00000 -0.00030 1.97857 A14 1.90958 0.00000 0.00007 0.00000 0.00007 1.90965 A15 1.91218 0.00000 0.00004 0.00001 0.00005 1.91224 A16 1.92564 0.00000 0.00013 0.00002 0.00015 1.92579 A17 1.88457 0.00000 0.00003 -0.00003 0.00000 1.88457 A18 1.84828 0.00000 0.00004 0.00001 0.00004 1.84833 A19 2.12781 0.00001 -0.00019 0.00003 -0.00017 2.12764 A20 2.01873 0.00000 0.00012 -0.00001 0.00011 2.01884 A21 2.13621 0.00000 0.00007 -0.00002 0.00006 2.13626 A22 2.10506 0.00000 -0.00005 -0.00002 -0.00006 2.10500 A23 2.04185 0.00000 0.00003 0.00000 0.00003 2.04188 A24 2.13627 0.00000 0.00002 0.00001 0.00004 2.13631 D1 0.02728 0.00000 0.00006 0.00001 0.00006 0.02735 D2 3.13568 0.00000 -0.00004 -0.00003 -0.00007 3.13562 D3 -3.11688 0.00000 0.00008 -0.00003 0.00005 -3.11683 D4 -0.00848 0.00000 -0.00002 -0.00006 -0.00008 -0.00855 D5 0.18530 0.00000 0.00076 -0.00002 0.00074 0.18604 D6 -2.95388 0.00000 0.00076 0.00002 0.00078 -2.95310 D7 -2.95386 0.00000 0.00074 0.00001 0.00075 -2.95311 D8 0.19015 0.00000 0.00073 0.00005 0.00079 0.19093 D9 -0.40742 0.00000 -0.00150 0.00001 -0.00150 -0.40892 D10 1.71465 0.00000 -0.00161 -0.00002 -0.00163 1.71302 D11 -2.55616 0.00000 -0.00148 -0.00002 -0.00150 -2.55766 D12 2.76526 0.00000 -0.00141 0.00004 -0.00138 2.76389 D13 -1.39585 0.00000 -0.00152 0.00001 -0.00151 -1.39736 D14 0.61653 0.00000 -0.00139 0.00001 -0.00138 0.61515 D15 0.56801 0.00000 0.00214 -0.00001 0.00213 0.57014 D16 2.72558 0.00000 0.00216 0.00002 0.00217 2.72775 D17 -1.53851 0.00000 0.00226 0.00003 0.00229 -1.53622 D18 -1.53853 0.00000 0.00226 0.00004 0.00230 -1.53623 D19 0.61904 0.00000 0.00227 0.00007 0.00234 0.62138 D20 2.63813 0.00000 0.00238 0.00008 0.00246 2.64060 D21 2.72557 0.00000 0.00215 0.00002 0.00217 2.72774 D22 -1.40005 0.00000 0.00216 0.00005 0.00222 -1.39783 D23 0.61904 0.00000 0.00227 0.00006 0.00234 0.62138 D24 -0.40743 0.00000 -0.00150 -0.00001 -0.00150 -0.40894 D25 2.76525 0.00000 -0.00142 0.00004 -0.00138 2.76387 D26 -2.55619 0.00000 -0.00148 -0.00002 -0.00150 -2.55768 D27 0.61650 0.00000 -0.00140 0.00002 -0.00138 0.61513 D28 1.71462 0.00000 -0.00161 -0.00002 -0.00163 1.71299 D29 -1.39587 0.00000 -0.00153 0.00002 -0.00151 -1.39738 D30 0.02730 0.00000 0.00005 0.00001 0.00006 0.02736 D31 -3.11685 0.00000 0.00006 -0.00003 0.00003 -3.11682 D32 3.13570 0.00000 -0.00004 -0.00003 -0.00007 3.13563 D33 -0.00845 0.00000 -0.00003 -0.00008 -0.00010 -0.00855 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003491 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-3.552295D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467773 0.710772 -0.152196 2 6 0 -1.126187 0.687578 -0.188832 3 6 0 -0.302806 1.907576 0.109653 4 6 0 -1.065155 3.228090 -0.110746 5 6 0 -2.533384 3.125139 0.187827 6 6 0 -3.184181 1.951756 0.151251 7 1 0 -3.071178 -0.172858 -0.344731 8 1 0 -0.565090 -0.217694 -0.405457 9 1 0 0.033830 1.844063 1.167616 10 1 0 -0.602942 4.026548 0.501569 11 1 0 -3.036743 4.063739 0.404461 12 1 0 -4.251124 1.871100 0.343843 13 1 0 -0.951882 3.551331 -1.168731 14 1 0 0.619745 1.908551 -0.502724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342287 0.000000 3 C 2.487567 1.501813 0.000000 4 C 2.882004 2.542444 1.540620 0.000000 5 C 2.439075 2.839680 2.542450 1.501813 0.000000 6 C 1.464705 2.439086 2.882013 2.487557 1.342274 7 H 1.087183 2.132521 3.492642 3.955417 3.383729 8 H 2.132227 1.086864 2.202477 3.494331 3.924373 9 H 3.047011 2.126746 1.112045 2.181172 3.031787 10 H 3.859971 3.449515 2.175711 1.107297 2.153504 11 H 3.446154 3.924370 3.494333 2.202477 1.086862 12 H 2.184664 3.383741 3.955425 3.492631 2.132506 13 H 3.376395 3.031775 2.181168 1.112047 2.126744 14 H 3.330213 2.153504 1.107298 2.175711 3.449518 6 7 8 9 10 6 C 0.000000 7 H 2.184663 0.000000 8 H 3.446168 2.507224 0.000000 9 H 3.376417 3.999530 2.661599 0.000000 10 H 3.330207 4.944029 4.340244 2.369037 0.000000 11 H 2.132211 4.302467 5.009561 3.864943 2.436022 12 H 1.087182 2.458490 4.302483 4.363504 4.240290 13 H 3.046990 4.363481 3.864938 3.056945 1.771297 14 H 3.859974 4.240300 2.436025 1.771297 2.643762 11 12 13 14 11 H 0.000000 12 H 2.507201 0.000000 13 H 2.661605 3.999506 0.000000 14 H 4.340245 4.944031 2.369030 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271127 0.728065 -0.080427 2 6 0 0.120769 1.419016 -0.048815 3 6 0 -1.202188 0.747692 0.184746 4 6 0 -1.202010 -0.747963 -0.184748 5 6 0 0.121099 -1.418984 0.048822 6 6 0 1.271291 -0.727781 0.080424 7 1 0 2.235427 1.208465 -0.226400 8 1 0 0.087312 2.499707 -0.159546 9 1 0 -1.461958 0.865696 1.259566 10 1 0 -2.001433 -1.266530 0.379272 11 1 0 0.087891 -2.499680 0.159565 12 1 0 2.235696 -1.207967 0.226396 13 1 0 -1.461737 -0.866022 -1.259574 14 1 0 -2.001724 1.266070 -0.379289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833358 5.0088518 2.6464038 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9120080583 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000000 -0.000172 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461591779E-01 A.U. after 8 cycles NFock= 7 Conv=0.95D-08 -V/T= 1.0016 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 0.000007603 -0.000006659 -0.000001756 2 6 -0.000006947 0.000002759 0.000002904 3 6 -0.000002046 0.000005713 -0.000008578 4 6 0.000005183 -0.000003607 0.000007571 5 6 0.000006849 0.000006201 -0.000002631 6 6 -0.000008041 -0.000004805 0.000001391 7 1 0.000000695 0.000001578 -0.000000417 8 1 -0.000000415 -0.000001278 0.000000428 9 1 0.000000318 -0.000001340 0.000003585 10 1 -0.000000601 -0.000000111 0.000000191 11 1 -0.000001212 0.000002315 -0.000000289 12 1 0.000000367 -0.000001295 0.000000513 13 1 -0.000001026 0.000001078 -0.000003085 14 1 -0.000000728 -0.000000550 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008578 RMS 0.000003783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010377 RMS 0.000001913 Search for a local minimum. Step number 15 out of a maximum of 81 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 10 11 12 13 14 15 DE= -3.02D-08 DEPred=-3.55D-08 R= 8.50D-01 Trust test= 8.50D-01 RLast= 8.70D-03 DXMaxT set to 1.10D+00 ITU= 0 0 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.01060 0.01604 0.01842 0.01911 Eigenvalues --- 0.01994 0.02627 0.04304 0.04695 0.06648 Eigenvalues --- 0.06817 0.09877 0.10196 0.10422 0.12551 Eigenvalues --- 0.13857 0.15990 0.15996 0.16060 0.20571 Eigenvalues --- 0.21085 0.22008 0.28726 0.33686 0.33721 Eigenvalues --- 0.33746 0.33827 0.36853 0.37230 0.37230 Eigenvalues --- 0.41337 0.43316 0.45503 0.45618 0.49539 Eigenvalues --- 0.79323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.58042772D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.04548 0.06778 -0.15078 0.04323 -0.00572 Iteration 1 RMS(Cart)= 0.00019834 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53656 -0.00001 -0.00001 0.00000 -0.00001 2.53654 R2 2.76789 0.00000 0.00000 0.00000 0.00000 2.76789 R3 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 R4 2.83802 0.00000 0.00000 -0.00001 0.00000 2.83801 R5 2.05388 0.00000 0.00001 0.00000 0.00001 2.05388 R6 2.91135 0.00000 0.00000 -0.00001 0.00000 2.91134 R7 2.10146 0.00000 0.00001 0.00000 0.00001 2.10147 R8 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 R9 2.83802 0.00000 0.00000 -0.00001 0.00000 2.83801 R10 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 R11 2.10146 0.00000 0.00001 0.00000 0.00001 2.10148 R12 2.53653 0.00001 0.00001 0.00000 0.00001 2.53654 R13 2.05387 0.00000 0.00001 0.00000 0.00001 2.05388 R14 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A1 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A2 2.13631 0.00000 0.00000 0.00000 0.00000 2.13631 A3 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 A4 2.12764 0.00000 0.00004 0.00000 0.00004 2.12769 A5 2.13627 0.00000 -0.00002 0.00000 -0.00002 2.13625 A6 2.01883 0.00000 -0.00003 0.00000 -0.00002 2.01881 A7 1.97857 0.00000 0.00005 0.00000 0.00006 1.97863 A8 1.88458 0.00000 -0.00001 -0.00002 -0.00002 1.88455 A9 1.92579 0.00000 -0.00002 -0.00001 -0.00003 1.92576 A10 1.91224 0.00000 -0.00001 0.00000 -0.00001 1.91223 A11 1.90964 0.00000 -0.00001 0.00001 0.00000 1.90964 A12 1.84833 0.00000 0.00000 0.00000 0.00000 1.84833 A13 1.97857 0.00000 0.00005 0.00000 0.00006 1.97863 A14 1.90965 0.00000 -0.00001 0.00001 0.00000 1.90964 A15 1.91224 0.00000 -0.00001 0.00000 -0.00001 1.91223 A16 1.92579 0.00000 -0.00002 0.00000 -0.00003 1.92576 A17 1.88457 0.00000 -0.00001 -0.00001 -0.00002 1.88455 A18 1.84833 0.00000 0.00000 0.00000 0.00000 1.84833 A19 2.12764 0.00000 0.00004 0.00000 0.00004 2.12768 A20 2.01884 0.00000 -0.00003 0.00000 -0.00002 2.01881 A21 2.13626 0.00000 -0.00001 0.00000 -0.00002 2.13625 A22 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A23 2.04188 0.00000 -0.00001 0.00000 -0.00001 2.04187 A24 2.13631 0.00000 0.00000 0.00000 0.00000 2.13631 D1 0.02735 0.00000 -0.00002 -0.00001 -0.00003 0.02731 D2 3.13562 0.00000 -0.00001 -0.00001 -0.00002 3.13559 D3 -3.11683 0.00000 -0.00003 0.00000 -0.00003 -3.11686 D4 -0.00855 0.00000 -0.00002 0.00000 -0.00002 -0.00858 D5 0.18604 0.00000 -0.00013 0.00001 -0.00012 0.18592 D6 -2.95310 0.00000 -0.00012 0.00001 -0.00012 -2.95322 D7 -2.95311 0.00000 -0.00012 0.00000 -0.00012 -2.95323 D8 0.19093 0.00000 -0.00011 0.00000 -0.00011 0.19082 D9 -0.40892 0.00000 0.00029 0.00001 0.00030 -0.40862 D10 1.71302 0.00000 0.00031 0.00001 0.00031 1.71333 D11 -2.55766 0.00000 0.00029 0.00000 0.00028 -2.55737 D12 2.76389 0.00000 0.00028 0.00001 0.00029 2.76418 D13 -1.39736 0.00000 0.00029 0.00001 0.00031 -1.39705 D14 0.61515 0.00000 0.00028 0.00000 0.00028 0.61542 D15 0.57014 0.00000 -0.00041 -0.00001 -0.00042 0.56972 D16 2.72775 0.00000 -0.00042 -0.00001 -0.00042 2.72733 D17 -1.53622 0.00000 -0.00043 0.00000 -0.00043 -1.53665 D18 -1.53623 0.00000 -0.00043 0.00000 -0.00043 -1.53665 D19 0.62138 0.00000 -0.00043 0.00000 -0.00043 0.62095 D20 2.64060 0.00000 -0.00045 0.00001 -0.00043 2.64016 D21 2.72774 0.00000 -0.00041 -0.00001 -0.00042 2.72732 D22 -1.39783 0.00000 -0.00042 0.00000 -0.00042 -1.39825 D23 0.62138 0.00000 -0.00043 0.00000 -0.00043 0.62095 D24 -0.40894 0.00000 0.00029 0.00002 0.00031 -0.40863 D25 2.76387 0.00000 0.00028 0.00001 0.00030 2.76417 D26 -2.55768 0.00000 0.00029 0.00001 0.00030 -2.55739 D27 0.61513 0.00000 0.00028 0.00000 0.00028 0.61541 D28 1.71299 0.00000 0.00031 0.00002 0.00033 1.71332 D29 -1.39738 0.00000 0.00030 0.00001 0.00031 -1.39707 D30 0.02736 0.00000 -0.00002 -0.00002 -0.00004 0.02732 D31 -3.11682 0.00000 -0.00003 -0.00001 -0.00004 -3.11686 D32 3.13563 0.00000 -0.00001 -0.00001 -0.00002 3.13560 D33 -0.00855 0.00000 -0.00002 -0.00001 -0.00003 -0.00858 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-9.054220D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4647 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5406 -DE/DX = 0.0 ! ! R7 R(3,9) 1.112 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1073 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5018 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(4,13) 1.112 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0869 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6074 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.4015 -DE/DX = 0.0 ! ! A3 A(6,1,7) 116.9909 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9048 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.3992 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.6707 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3634 -DE/DX = 0.0 ! ! A8 A(2,3,9) 107.9782 -DE/DX = 0.0 ! ! A9 A(2,3,14) 110.3396 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5634 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.4145 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.9012 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.3638 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4147 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5631 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.3396 -DE/DX = 0.0 ! ! A17 A(5,4,13) 107.978 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9013 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.905 -DE/DX = 0.0 ! ! A20 A(4,5,11) 115.6708 -DE/DX = 0.0 ! ! A21 A(6,5,11) 122.3989 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6074 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.9911 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.4013 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.5668 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.6576 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.581 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4902 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 10.6594 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.2003 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -169.2007 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 10.9397 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.4294 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 98.1486 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -146.543 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 158.3591 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -80.0629 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 35.2455 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 32.6667 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 156.2886 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -88.019 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -88.0193 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 35.6026 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 151.295 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 156.2882 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -80.0899 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 35.6025 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -23.4304 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 158.3583 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -146.5445 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 35.2442 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 98.1472 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -80.0641 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.5677 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -178.5805 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.6583 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.4899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467773 0.710772 -0.152196 2 6 0 -1.126187 0.687578 -0.188832 3 6 0 -0.302806 1.907576 0.109653 4 6 0 -1.065155 3.228090 -0.110746 5 6 0 -2.533384 3.125139 0.187827 6 6 0 -3.184181 1.951756 0.151251 7 1 0 -3.071178 -0.172858 -0.344731 8 1 0 -0.565090 -0.217694 -0.405457 9 1 0 0.033830 1.844063 1.167616 10 1 0 -0.602942 4.026548 0.501569 11 1 0 -3.036743 4.063739 0.404461 12 1 0 -4.251124 1.871100 0.343843 13 1 0 -0.951882 3.551331 -1.168731 14 1 0 0.619745 1.908551 -0.502724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342287 0.000000 3 C 2.487567 1.501813 0.000000 4 C 2.882004 2.542444 1.540620 0.000000 5 C 2.439075 2.839680 2.542450 1.501813 0.000000 6 C 1.464705 2.439086 2.882013 2.487557 1.342274 7 H 1.087183 2.132521 3.492642 3.955417 3.383729 8 H 2.132227 1.086864 2.202477 3.494331 3.924373 9 H 3.047011 2.126746 1.112045 2.181172 3.031787 10 H 3.859971 3.449515 2.175711 1.107297 2.153504 11 H 3.446154 3.924370 3.494333 2.202477 1.086862 12 H 2.184664 3.383741 3.955425 3.492631 2.132506 13 H 3.376395 3.031775 2.181168 1.112047 2.126744 14 H 3.330213 2.153504 1.107298 2.175711 3.449518 6 7 8 9 10 6 C 0.000000 7 H 2.184663 0.000000 8 H 3.446168 2.507224 0.000000 9 H 3.376417 3.999530 2.661599 0.000000 10 H 3.330207 4.944029 4.340244 2.369037 0.000000 11 H 2.132211 4.302467 5.009561 3.864943 2.436022 12 H 1.087182 2.458490 4.302483 4.363504 4.240290 13 H 3.046990 4.363481 3.864938 3.056945 1.771297 14 H 3.859974 4.240300 2.436025 1.771297 2.643762 11 12 13 14 11 H 0.000000 12 H 2.507201 0.000000 13 H 2.661605 3.999506 0.000000 14 H 4.340245 4.944031 2.369030 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271127 0.728065 -0.080427 2 6 0 0.120769 1.419016 -0.048815 3 6 0 -1.202188 0.747692 0.184746 4 6 0 -1.202010 -0.747963 -0.184748 5 6 0 0.121099 -1.418984 0.048822 6 6 0 1.271291 -0.727781 0.080424 7 1 0 2.235427 1.208465 -0.226400 8 1 0 0.087312 2.499707 -0.159546 9 1 0 -1.461958 0.865696 1.259566 10 1 0 -2.001433 -1.266530 0.379272 11 1 0 0.087891 -2.499680 0.159565 12 1 0 2.235696 -1.207967 0.226396 13 1 0 -1.461737 -0.866022 -1.259574 14 1 0 -2.001724 1.266070 -0.379289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833358 5.0088518 2.6464038 ********************************************************************** 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) Virtual (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 -- -1.07517 -0.95091 -0.94715 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60670 -0.55673 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48649 -0.46497 -0.42933 -0.41361 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07517 -0.95091 -0.94715 -0.79633 -0.75834 1 1 C 1S 0.34931 0.41083 0.26893 0.28005 -0.21036 2 1PX -0.12157 0.01931 -0.11020 0.00446 -0.23643 3 1PY -0.04471 -0.07131 0.18264 0.17508 0.24203 4 1PZ 0.01268 0.00810 -0.00242 -0.02986 -0.01010 5 2 C 1S 0.36469 0.07051 0.47020 0.02808 0.36308 6 1PX 0.00568 0.23046 0.03389 0.31089 -0.01526 7 1PY -0.12125 -0.02922 -0.00388 -0.01216 0.14838 8 1PZ 0.01141 -0.01591 0.00725 -0.04997 -0.01075 9 3 C 1S 0.37222 -0.39242 0.22963 -0.36238 -0.14255 10 1PX 0.08400 0.07803 0.08288 0.03392 0.18516 11 1PY -0.05424 0.07252 0.14039 -0.19050 0.16077 12 1PZ -0.02387 0.01454 -0.00011 -0.05623 -0.00516 13 4 C 1S 0.37222 -0.39221 -0.22999 0.36238 -0.14254 14 1PX 0.08399 0.07813 -0.08283 -0.03388 0.18520 15 1PY 0.05425 -0.07263 0.14030 -0.19050 -0.16073 16 1PZ 0.02387 -0.01454 -0.00013 -0.05623 0.00516 17 5 C 1S 0.36471 0.07096 -0.47012 -0.02809 0.36307 18 1PX 0.00566 0.23049 -0.03367 -0.31089 -0.01524 19 1PY 0.12125 0.02927 -0.00386 -0.01222 -0.14838 20 1PZ -0.01141 0.01591 0.00727 -0.04997 0.01075 21 6 C 1S 0.34932 0.41108 -0.26853 -0.28004 -0.21037 22 1PX -0.12159 0.01919 0.11018 -0.00449 -0.23637 23 1PY 0.04467 0.07114 0.18274 0.17509 -0.24208 24 1PZ -0.01268 -0.00810 -0.00243 -0.02986 0.01010 25 7 H 1S 0.10393 0.18163 0.11475 0.17472 -0.15799 26 8 H 1S 0.11484 0.01521 0.21443 0.00146 0.25550 27 9 H 1S 0.14656 -0.17434 0.09996 -0.20733 -0.08265 28 10 H 1S 0.13630 -0.19299 -0.10732 0.21092 -0.09709 29 11 H 1S 0.11484 0.01542 -0.21441 -0.00146 0.25550 30 12 H 1S 0.10393 0.18174 -0.11457 -0.17472 -0.15800 31 13 H 1S 0.14657 -0.17425 -0.10012 0.20733 -0.08264 32 14 H 1S 0.13630 -0.19309 0.10715 -0.21092 -0.09709 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60670 -0.55673 -0.53173 -0.51212 1 1 C 1S -0.04093 0.20921 -0.11563 -0.00195 -0.03966 2 1PX -0.32149 0.14079 -0.16134 -0.22068 0.29778 3 1PY -0.18848 0.10378 -0.03918 0.33083 0.01682 4 1PZ 0.03528 0.02569 0.15475 -0.04165 -0.04527 5 2 C 1S -0.03062 -0.20394 0.12605 -0.02745 -0.06116 6 1PX -0.01825 0.12290 0.03430 0.40125 -0.02335 7 1PY -0.34722 -0.17812 0.07048 -0.04383 0.46611 8 1PZ 0.03092 0.10278 0.16515 -0.07994 -0.03259 9 3 C 1S -0.01649 0.15887 -0.09261 0.00265 -0.04648 10 1PX 0.23738 -0.13177 0.17401 -0.28011 -0.16776 11 1PY -0.14467 -0.01452 -0.12999 -0.28187 -0.01808 12 1PZ -0.01269 0.31018 0.38942 -0.05205 0.11717 13 4 C 1S -0.01649 -0.15887 0.09262 0.00265 0.04647 14 1PX 0.23735 0.13177 -0.17398 -0.28018 0.16773 15 1PY 0.14473 -0.01449 -0.13003 0.28181 -0.01805 16 1PZ 0.01269 0.31019 0.38942 0.05205 0.11716 17 5 C 1S -0.03061 0.20394 -0.12605 -0.02745 0.06116 18 1PX -0.01832 -0.12287 -0.03432 0.40124 0.02326 19 1PY 0.34722 -0.17814 0.07047 0.04390 0.46611 20 1PZ -0.03092 0.10278 0.16515 0.07994 -0.03259 21 6 C 1S -0.04093 -0.20921 0.11563 -0.00195 0.03967 22 1PX -0.32153 -0.14082 0.16135 -0.22059 -0.29781 23 1PY 0.18841 0.10375 -0.03914 -0.33087 0.01676 24 1PZ -0.03528 0.02569 0.15475 0.04166 -0.04527 25 7 H 1S -0.26171 0.21543 -0.18718 -0.03746 0.18065 26 8 H 1S -0.24143 -0.23256 0.10338 -0.05359 0.31625 27 9 H 1S -0.06586 0.29266 0.17929 -0.00792 0.08671 28 10 H 1S -0.16303 -0.02862 0.31709 0.07132 -0.01687 29 11 H 1S -0.24143 0.23256 -0.10338 -0.05358 -0.31625 30 12 H 1S -0.26171 -0.21544 0.18718 -0.03745 -0.18067 31 13 H 1S -0.06585 -0.29266 -0.17929 -0.00791 -0.08670 32 14 H 1S -0.16302 0.02861 -0.31709 0.07132 0.01688 11 12 13 14 15 O O O O O Eigenvalues -- -0.48649 -0.46497 -0.42933 -0.41361 -0.41196 1 1 C 1S -0.06573 -0.00485 -0.03304 -0.01169 0.01109 2 1PX 0.23776 -0.01019 -0.29560 0.02727 0.07486 3 1PY 0.27289 0.14409 0.01443 0.32686 0.06649 4 1PZ -0.05063 0.08854 0.02165 -0.06148 0.54122 5 2 C 1S 0.01140 -0.02647 -0.02613 0.00308 -0.02373 6 1PX -0.09263 0.09906 0.36443 -0.05661 0.03218 7 1PY -0.03131 -0.03985 0.08590 -0.30993 0.05759 8 1PZ -0.00195 0.22099 -0.07299 -0.00285 0.37219 9 3 C 1S 0.08630 -0.00599 -0.01227 0.00235 -0.01455 10 1PX 0.30842 0.02543 -0.38984 0.05534 -0.04396 11 1PY -0.36751 0.09155 -0.02988 0.38128 0.04414 12 1PZ -0.04533 0.48278 0.01733 -0.11143 -0.15239 13 4 C 1S 0.08630 -0.00599 0.01227 0.00235 0.01455 14 1PX 0.30835 0.02545 0.38985 0.05542 0.04397 15 1PY 0.36758 -0.09154 -0.02978 -0.38127 0.04406 16 1PZ 0.04534 -0.48278 0.01733 0.11146 -0.15238 17 5 C 1S 0.01140 -0.02647 0.02613 0.00307 0.02373 18 1PX -0.09264 0.09905 -0.36445 -0.05668 -0.03221 19 1PY 0.03132 0.03986 0.08581 0.30990 0.05765 20 1PZ 0.00195 -0.22100 -0.07299 0.00277 0.37220 21 6 C 1S -0.06573 -0.00485 0.03304 -0.01168 -0.01110 22 1PX 0.23780 -0.01015 0.29559 0.02737 -0.07487 23 1PY -0.27284 -0.14409 0.01450 -0.32687 0.06640 24 1PZ 0.05063 -0.08855 0.02165 0.06137 0.54124 25 7 H 1S 0.22443 0.02996 -0.24246 0.14805 0.02757 26 8 H 1S -0.01824 -0.07113 0.05369 -0.27224 0.00076 27 9 H 1S -0.07131 0.36240 0.07747 -0.06752 -0.11895 28 10 H 1S -0.23864 -0.17581 -0.20896 0.16666 -0.10611 29 11 H 1S -0.01826 -0.07112 -0.05368 -0.27224 -0.00082 30 12 H 1S 0.22442 0.02996 0.24246 0.14806 -0.02754 31 13 H 1S -0.07132 0.36239 -0.07747 -0.06755 0.11895 32 14 H 1S -0.23864 -0.17581 0.20895 0.16664 0.10614 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14675 0.15498 1 1 C 1S -0.00151 -0.00104 0.00031 -0.04300 0.01228 2 1PX 0.03037 -0.04214 -0.05698 -0.01189 0.11579 3 1PY 0.04745 -0.04450 -0.05949 0.20452 -0.01874 4 1PZ 0.41937 -0.41482 -0.54849 -0.00407 -0.02017 5 2 C 1S 0.01015 0.00174 -0.00827 -0.08863 -0.18853 6 1PX 0.04701 0.06787 0.02723 0.11922 0.39923 7 1PY 0.04314 0.05689 0.04895 0.16475 0.15515 8 1PZ 0.50395 0.54965 0.42511 -0.07053 -0.04846 9 3 C 1S 0.01284 -0.02400 0.00914 -0.11218 0.13869 10 1PX -0.01436 -0.00087 -0.00354 0.12482 0.41385 11 1PY -0.04030 0.04866 -0.02001 0.57428 0.12562 12 1PZ -0.16649 -0.01306 -0.00301 0.07695 -0.07860 13 4 C 1S 0.01284 0.02400 0.00914 0.11218 0.13870 14 1PX -0.01437 0.00086 -0.00354 -0.12495 0.41389 15 1PY 0.04030 0.04865 0.02001 0.57425 -0.12553 16 1PZ 0.16649 -0.01306 0.00301 0.07695 0.07861 17 5 C 1S 0.01015 -0.00174 -0.00827 0.08862 -0.18854 18 1PX 0.04701 -0.06788 0.02724 -0.11925 0.39928 19 1PY -0.04313 0.05688 -0.04896 0.16472 -0.15507 20 1PZ -0.50394 0.54964 -0.42512 -0.07053 0.04846 21 6 C 1S -0.00151 0.00104 0.00031 0.04300 0.01228 22 1PX 0.03037 0.04215 -0.05699 0.01185 0.11579 23 1PY -0.04745 -0.04449 0.05948 0.20453 0.01875 24 1PZ -0.41935 -0.41480 0.54850 -0.00407 0.02017 25 7 H 1S -0.01083 -0.01362 0.01830 -0.07492 -0.16276 26 8 H 1S -0.00313 -0.00765 0.00705 -0.15720 0.00693 27 9 H 1S -0.15995 -0.08549 -0.07690 -0.01984 0.06990 28 10 H 1S 0.08606 -0.05959 0.04039 0.08588 0.14293 29 11 H 1S -0.00313 0.00765 0.00704 0.15720 0.00693 30 12 H 1S -0.01083 0.01363 0.01830 0.07492 -0.16276 31 13 H 1S -0.15995 0.08548 -0.07690 0.01984 0.06990 32 14 H 1S 0.08607 0.05959 0.04039 -0.08588 0.14294 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20115 0.21097 0.21259 1 1 C 1S -0.18616 -0.15561 -0.06296 -0.16966 -0.04937 2 1PX 0.05140 -0.11392 0.06032 0.31931 -0.29498 3 1PY 0.35337 0.42365 0.02577 -0.10212 -0.00488 4 1PZ -0.05436 -0.03669 0.01402 -0.01522 0.05767 5 2 C 1S -0.10621 0.13961 -0.01501 0.23388 -0.28286 6 1PX 0.18760 -0.33439 0.09104 0.13796 -0.07064 7 1PY 0.14814 0.02664 -0.02005 -0.30100 -0.07481 8 1PZ -0.00221 0.02531 -0.07177 -0.00355 -0.01944 9 3 C 1S 0.25639 -0.10145 0.04411 -0.14692 -0.05400 10 1PX 0.26880 -0.26752 0.21438 0.00426 0.16336 11 1PY -0.24321 -0.10140 -0.07823 -0.12521 -0.05861 12 1PZ -0.20682 0.11170 0.38271 0.22011 0.18834 13 4 C 1S -0.25638 0.10144 -0.04412 -0.14689 -0.05401 14 1PX -0.26873 0.26753 -0.21437 0.00424 0.16334 15 1PY -0.24328 -0.10133 -0.07827 0.12522 0.05865 16 1PZ -0.20683 0.11171 0.38270 -0.22012 -0.18833 17 5 C 1S 0.10621 -0.13961 0.01502 0.23382 -0.28281 18 1PX -0.18762 0.33438 -0.09104 0.13785 -0.07063 19 1PY 0.14810 0.02672 -0.02007 0.30101 0.07480 20 1PZ -0.00221 0.02530 -0.07177 0.00354 0.01944 21 6 C 1S 0.18615 0.15561 0.06295 -0.16959 -0.04942 22 1PX -0.05148 0.11382 -0.06032 0.31926 -0.29496 23 1PY 0.35336 0.42367 0.02576 0.10216 0.00483 24 1PZ -0.05436 -0.03669 0.01402 0.01522 -0.05767 25 7 H 1S -0.08294 0.04914 -0.01335 -0.10524 0.29913 26 8 H 1S -0.06684 -0.17830 0.02592 0.10721 0.27601 27 9 H 1S 0.12322 -0.10252 -0.37279 -0.10166 -0.10938 28 10 H 1S 0.00344 0.00064 -0.37034 0.27505 0.26478 29 11 H 1S 0.06684 0.17830 -0.02593 0.10725 0.27599 30 12 H 1S 0.08293 -0.04914 0.01335 -0.10528 0.29917 31 13 H 1S -0.12322 0.10252 0.37280 -0.10169 -0.10937 32 14 H 1S -0.00344 -0.00065 0.37035 0.27505 0.26477 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22950 0.23262 0.23622 1 1 C 1S 0.37809 -0.15446 0.11206 0.27852 0.00580 2 1PX -0.07954 0.01400 0.09916 0.12287 0.15782 3 1PY 0.13411 -0.08543 0.10589 -0.07872 -0.15194 4 1PZ -0.01053 -0.01381 -0.01883 -0.00102 0.00742 5 2 C 1S -0.30303 -0.04364 -0.20079 0.14060 0.21787 6 1PX -0.20351 0.09279 0.01859 -0.11674 0.13155 7 1PY 0.04720 -0.24793 -0.23500 0.25043 0.15919 8 1PZ 0.01213 0.06659 0.01297 -0.01617 -0.02867 9 3 C 1S 0.18537 -0.14336 0.24014 -0.19588 0.32671 10 1PX -0.03041 -0.02041 -0.12238 0.10565 -0.17974 11 1PY -0.01210 0.02743 0.14491 -0.11476 -0.01873 12 1PZ 0.03925 -0.35379 0.05739 -0.02125 0.04393 13 4 C 1S -0.18536 -0.14340 0.24017 0.19587 -0.32666 14 1PX 0.03039 -0.02039 -0.12236 -0.10562 0.17973 15 1PY -0.01208 -0.02743 -0.14493 -0.11479 -0.01872 16 1PZ 0.03917 0.35380 -0.05739 -0.02123 0.04391 17 5 C 1S 0.30309 -0.04359 -0.20080 -0.14061 -0.21788 18 1PX 0.20350 0.09276 0.01852 0.11668 -0.13155 19 1PY 0.04727 0.24795 0.23499 0.25048 0.15916 20 1PZ 0.01214 -0.06659 -0.01298 -0.01618 -0.02867 21 6 C 1S -0.37806 -0.15451 0.11210 -0.27851 -0.00583 22 1PX 0.07962 0.01399 0.09920 -0.12283 -0.15780 23 1PY 0.13410 0.08546 -0.10587 -0.07875 -0.15195 24 1PZ -0.01052 0.01380 0.01884 -0.00102 0.00742 25 7 H 1S -0.28654 0.13038 -0.20185 -0.26083 -0.06279 26 8 H 1S 0.18385 0.25512 0.34788 -0.30972 -0.26548 27 9 H 1S -0.16688 0.38835 -0.22271 0.16991 -0.26725 28 10 H 1S 0.12775 -0.11053 -0.24834 -0.22087 0.27173 29 11 H 1S -0.18387 0.25508 0.34787 0.30974 0.26549 30 12 H 1S 0.28641 0.13043 -0.20190 0.26082 0.06282 31 13 H 1S 0.16680 0.38839 -0.22273 -0.16989 0.26720 32 14 H 1S -0.12772 -0.11057 -0.24831 0.22086 -0.27177 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06528 -0.30136 2 1PX -0.43901 -0.05502 3 1PY -0.15029 -0.22866 4 1PZ 0.04792 0.03602 5 2 C 1S -0.13341 0.12233 6 1PX -0.07158 0.26136 7 1PY 0.30241 0.01090 8 1PZ -0.02407 -0.03587 9 3 C 1S 0.09429 0.23935 10 1PX 0.11213 -0.07278 11 1PY -0.04866 0.13436 12 1PZ -0.00113 0.04981 13 4 C 1S -0.09495 0.23913 14 1PX -0.11192 -0.07308 15 1PY -0.04832 -0.13451 16 1PZ -0.00099 -0.04981 17 5 C 1S 0.13309 0.12274 18 1PX 0.07080 0.26159 19 1PY 0.30246 -0.01002 20 1PZ -0.02417 0.03581 21 6 C 1S -0.06447 -0.30158 22 1PX 0.43921 -0.05385 23 1PY -0.15080 0.22827 24 1PZ 0.04802 -0.03590 25 7 H 1S 0.33628 0.32119 26 8 H 1S -0.15620 -0.08238 27 9 H 1S -0.03232 -0.19191 28 10 H 1S -0.01975 -0.19582 29 11 H 1S 0.15642 -0.08200 30 12 H 1S -0.33716 0.32029 31 13 H 1S 0.03286 -0.19185 32 14 H 1S 0.02029 -0.19573 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.06271 1.04216 3 1PY 0.02540 0.03101 0.99237 4 1PZ -0.00589 -0.00722 0.00240 1.02859 5 2 C 1S 0.32143 -0.44510 0.25144 0.00878 1.11355 6 1PX 0.42641 -0.40262 0.33512 0.09372 -0.01197 7 1PY -0.27203 0.33571 -0.06071 0.08027 0.06106 8 1PZ -0.00975 0.09520 0.07991 0.93345 -0.00691 9 3 C 1S 0.00014 0.01142 0.00315 -0.00679 0.23052 10 1PX -0.00919 0.02708 -0.01493 -0.01046 0.43375 11 1PY 0.00282 0.01785 0.00774 0.00040 0.19620 12 1PZ -0.00258 -0.00971 -0.00804 -0.06768 -0.08576 13 4 C 1S -0.02508 0.01515 0.01627 0.01731 0.00131 14 1PX -0.02167 0.00153 0.02823 -0.00121 -0.00704 15 1PY -0.00859 0.01959 -0.01547 0.03518 -0.00397 16 1PZ -0.00872 0.00559 0.00469 -0.00231 0.00650 17 5 C 1S 0.00145 0.00692 0.00457 0.00218 -0.02368 18 1PX -0.00210 0.00874 0.01903 -0.00817 0.00798 19 1PY -0.01014 -0.00912 0.01603 -0.00568 -0.01734 20 1PZ 0.00254 0.01095 -0.00030 -0.00942 -0.00536 21 6 C 1S 0.26152 -0.01140 -0.47043 0.05190 0.00145 22 1PX -0.01150 0.08343 0.00196 -0.00492 0.00692 23 1PY 0.47043 -0.00180 -0.66742 0.10340 -0.00457 24 1PZ -0.05190 0.00489 0.10341 0.25520 -0.00218 25 7 H 1S 0.57198 0.70718 0.35430 -0.10615 -0.01908 26 8 H 1S -0.01902 0.01910 -0.00717 -0.00104 0.57190 27 9 H 1S 0.01125 -0.02344 -0.00252 -0.10671 0.00148 28 10 H 1S 0.00739 -0.00416 -0.00365 -0.00822 0.03495 29 11 H 1S 0.04853 -0.00218 -0.07672 0.01203 0.00971 30 12 H 1S -0.01845 0.00236 0.02391 0.00362 0.03724 31 13 H 1S 0.00326 -0.00082 -0.00249 -0.00505 0.00299 32 14 H 1S 0.03142 -0.02962 0.02997 0.06739 -0.00634 6 7 8 9 10 6 1PX 0.97399 7 1PY -0.00704 1.05069 8 1PZ -0.00202 -0.00397 0.99192 9 3 C 1S -0.37057 -0.21343 0.06816 1.08236 10 1PX -0.53478 -0.32558 0.11348 -0.04217 1.03799 11 1PY -0.29327 -0.06880 0.04177 0.01951 -0.03330 12 1PZ 0.13163 0.07627 0.12743 0.01426 0.01904 13 4 C 1S -0.00096 0.00603 -0.00307 0.20049 0.02617 14 1PX 0.01102 -0.00877 -0.01314 0.02607 0.08717 15 1PY 0.01418 0.01577 -0.01473 0.42683 0.02212 16 1PZ -0.00095 0.00454 0.02138 0.10622 0.00201 17 5 C 1S 0.00798 0.01735 0.00536 0.00131 -0.00704 18 1PX -0.01988 -0.00260 0.04139 -0.00096 0.01102 19 1PY 0.00259 0.00855 -0.02044 -0.00603 0.00877 20 1PZ -0.04138 -0.02044 -0.25069 0.00307 0.01315 21 6 C 1S -0.00210 0.01014 -0.00254 -0.02508 -0.02167 22 1PX 0.00874 0.00911 -0.01096 0.01516 0.00154 23 1PY -0.01904 0.01603 -0.00030 -0.01626 -0.02823 24 1PZ 0.00817 -0.00568 -0.00942 -0.01731 0.00120 25 7 H 1S -0.01106 0.01484 0.00121 0.04463 0.07566 26 8 H 1S -0.02409 0.79457 -0.08127 -0.02163 -0.02834 27 9 H 1S 0.00435 0.00591 0.04353 0.50001 -0.17972 28 10 H 1S -0.04240 -0.02380 0.02771 -0.00992 -0.00838 29 11 H 1S -0.00354 -0.00513 -0.00416 0.03094 0.00193 30 12 H 1S 0.04271 -0.02851 -0.02038 0.00954 0.00576 31 13 H 1S -0.00932 -0.00552 -0.02857 0.00096 0.00278 32 14 H 1S -0.00296 0.00273 -0.02993 0.51046 -0.59307 11 12 13 14 15 11 1PY 1.00229 12 1PZ -0.02136 1.13444 13 4 C 1S -0.42683 -0.10622 1.08236 14 1PX -0.02194 -0.00197 -0.04217 1.03798 15 1PY -0.69725 -0.19378 -0.01952 0.03331 1.00231 16 1PZ -0.19379 0.01865 -0.01426 -0.01904 -0.02137 17 5 C 1S 0.00397 -0.00650 0.23052 0.43379 -0.19610 18 1PX -0.01419 0.00095 -0.37062 -0.53492 0.29316 19 1PY 0.01577 0.00454 0.21334 0.32547 -0.06866 20 1PZ -0.01473 0.02138 -0.06816 -0.11349 0.04174 21 6 C 1S 0.00859 0.00872 0.00014 -0.00919 -0.00282 22 1PX -0.01958 -0.00559 0.01142 0.02708 -0.01784 23 1PY -0.01548 0.00469 -0.00315 0.01493 0.00774 24 1PZ 0.03518 -0.00231 0.00679 0.01046 0.00040 25 7 H 1S 0.03386 -0.01460 0.00954 0.00576 0.00296 26 8 H 1S -0.01003 0.01048 0.03094 0.00191 0.05990 27 9 H 1S 0.06962 0.81971 0.00096 0.00278 -0.00220 28 10 H 1S 0.00796 -0.00166 0.51046 -0.59299 -0.38476 29 11 H 1S -0.05990 -0.01302 -0.02163 -0.02834 0.01003 30 12 H 1S -0.00296 -0.00205 0.04464 0.07567 -0.03384 31 13 H 1S 0.00220 0.01223 0.50001 -0.17969 -0.06966 32 14 H 1S 0.38462 -0.45499 -0.00992 -0.00837 -0.00796 16 17 18 19 20 16 1PZ 1.13444 17 5 C 1S 0.08576 1.11355 18 1PX -0.13165 -0.01196 0.97399 19 1PY 0.07624 -0.06107 0.00702 1.05070 20 1PZ 0.12743 0.00691 0.00203 -0.00397 0.99192 21 6 C 1S 0.00258 0.32143 0.42635 0.27212 0.00975 22 1PX 0.00971 -0.44505 -0.40246 -0.33579 -0.09521 23 1PY -0.00804 -0.25154 -0.33519 -0.06086 0.07990 24 1PZ -0.06768 -0.00877 -0.09373 0.08026 0.93345 25 7 H 1S 0.00205 0.03724 0.04271 0.02852 0.02038 26 8 H 1S 0.01302 0.00971 -0.00354 0.00513 0.00416 27 9 H 1S -0.01223 0.00299 -0.00933 0.00551 0.02857 28 10 H 1S 0.45498 -0.00634 -0.00296 -0.00273 0.02993 29 11 H 1S -0.01048 0.57189 -0.02391 -0.79458 0.08128 30 12 H 1S 0.01460 -0.01907 -0.01106 -0.01484 -0.00121 31 13 H 1S -0.81971 0.00148 0.00435 -0.00591 -0.04353 32 14 H 1S 0.00166 0.03495 -0.04241 0.02379 -0.02771 21 22 23 24 25 21 6 C 1S 1.10378 22 1PX 0.06272 1.04218 23 1PY -0.02538 -0.03099 0.99236 24 1PZ 0.00588 0.00722 0.00240 1.02859 25 7 H 1S -0.01845 0.00236 -0.02391 -0.00362 0.85856 26 8 H 1S 0.04852 -0.00220 0.07672 -0.01203 -0.01486 27 9 H 1S 0.00326 -0.00082 0.00249 0.00505 -0.00184 28 10 H 1S 0.03142 -0.02962 -0.02998 -0.06739 0.00615 29 11 H 1S -0.01902 0.01910 0.00717 0.00104 -0.01297 30 12 H 1S 0.57198 0.70726 -0.35414 0.10615 -0.01067 31 13 H 1S 0.01125 -0.02343 0.00251 0.10671 0.00480 32 14 H 1S 0.00739 -0.00416 0.00364 0.00822 -0.00877 26 27 28 29 30 26 8 H 1S 0.86605 27 9 H 1S 0.01378 0.85621 28 10 H 1S -0.01048 -0.02181 0.86505 29 11 H 1S 0.01146 0.00135 -0.01093 0.86605 30 12 H 1S -0.01297 0.00480 -0.00877 -0.01486 0.85856 31 13 H 1S 0.00135 0.06238 0.02223 0.01378 -0.00184 32 14 H 1S -0.01093 0.02223 0.01482 -0.01048 0.00615 31 32 31 13 H 1S 0.85621 32 14 H 1S -0.02181 0.86505 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.00000 1.04216 3 1PY 0.00000 0.00000 0.99237 4 1PZ 0.00000 0.00000 0.00000 1.02859 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11355 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 6 7 8 9 10 6 1PX 0.97399 7 1PY 0.00000 1.05069 8 1PZ 0.00000 0.00000 0.99192 9 3 C 1S 0.00000 0.00000 0.00000 1.08236 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03799 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 11 12 13 14 15 11 1PY 1.00229 12 1PZ 0.00000 1.13444 13 4 C 1S 0.00000 0.00000 1.08236 14 1PX 0.00000 0.00000 0.00000 1.03798 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00231 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 16 17 18 19 20 16 1PZ 1.13444 17 5 C 1S 0.00000 1.11355 18 1PX 0.00000 0.00000 0.97399 19 1PY 0.00000 0.00000 0.00000 1.05070 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99192 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 21 22 23 24 25 21 6 C 1S 1.10378 22 1PX 0.00000 1.04218 23 1PY 0.00000 0.00000 0.99236 24 1PZ 0.00000 0.00000 0.00000 1.02859 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 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 26 27 28 29 30 26 8 H 1S 0.86605 27 9 H 1S 0.00000 0.85621 28 10 H 1S 0.00000 0.00000 0.86505 29 11 H 1S 0.00000 0.00000 0.00000 0.86605 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 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 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04216 3 1PY 0.99237 4 1PZ 1.02859 5 2 C 1S 1.11355 6 1PX 0.97399 7 1PY 1.05069 8 1PZ 0.99192 9 3 C 1S 1.08236 10 1PX 1.03799 11 1PY 1.00229 12 1PZ 1.13444 13 4 C 1S 1.08236 14 1PX 1.03798 15 1PY 1.00231 16 1PZ 1.13444 17 5 C 1S 1.11355 18 1PX 0.97399 19 1PY 1.05070 20 1PZ 0.99192 21 6 C 1S 1.10378 22 1PX 1.04218 23 1PY 0.99236 24 1PZ 1.02859 25 7 H 1S 0.85856 26 8 H 1S 0.86605 27 9 H 1S 0.85621 28 10 H 1S 0.86505 29 11 H 1S 0.86605 30 12 H 1S 0.85856 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166901 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130152 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257080 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166902 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 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 0.858556 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866052 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856210 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865048 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866052 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858556 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856210 0.000000 14 H 0.000000 0.865047 Mulliken charges: 1 1 C -0.166901 2 C -0.130152 3 C -0.257080 4 C -0.257079 5 C -0.130153 6 C -0.166902 7 H 0.141444 8 H 0.133948 9 H 0.143790 10 H 0.134952 11 H 0.133948 12 H 0.141444 13 H 0.143790 14 H 0.134953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025457 2 C 0.003795 3 C 0.021662 4 C 0.021662 5 C 0.003795 6 C -0.025458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7501 Y= -0.0001 Z= 0.0000 Tot= 0.7501 N-N= 1.329120080583D+02 E-N=-2.262884659788D+02 KE=-1.967730875030D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075169 -1.083083 2 O -0.950910 -0.960647 3 O -0.947151 -0.948087 4 O -0.796333 -0.790575 5 O -0.758336 -0.750701 6 O -0.632442 -0.618347 7 O -0.606699 -0.625535 8 O -0.556734 -0.567563 9 O -0.531725 -0.461635 10 O -0.512115 -0.499116 11 O -0.486489 -0.475844 12 O -0.464974 -0.475977 13 O -0.429326 -0.414627 14 O -0.413613 -0.410152 15 O -0.411960 -0.412550 16 O -0.324098 -0.344217 17 V 0.021340 -0.265262 18 V 0.079941 -0.225136 19 V 0.146747 -0.177310 20 V 0.154984 -0.185509 21 V 0.170057 -0.184982 22 V 0.180738 -0.164207 23 V 0.201145 -0.229354 24 V 0.210968 -0.180771 25 V 0.212586 -0.222876 26 V 0.221168 -0.228048 27 V 0.224223 -0.209737 28 V 0.229496 -0.228390 29 V 0.232620 -0.218962 30 V 0.236216 -0.211603 31 V 0.241560 -0.159648 32 V 0.241751 -0.195361 Total kinetic energy from orbitals=-1.967730875030D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C6H8|XLT15|06-Feb-2018|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-2.4677734406,0.7107717455,-0 .1521956714|C,-1.1261865193,0.6875781884,-0.1888322394|C,-0.3028063053 ,1.9075758043,0.1096533688|C,-1.0651551092,3.2280898795,-0.1107459656| C,-2.5333844767,3.1251387342,0.1878272629|C,-3.1841805465,1.9517559558 ,0.1512507844|H,-3.0711778652,-0.1728578415,-0.3447308928|H,-0.5650902 911,-0.2176943707,-0.4054570698|H,0.0338303078,1.8440628796,1.16761644 |H,-0.6029417117,4.0265475638,0.5015690245|H,-3.0367430862,4.063738647 ,0.4044613946|H,-4.2511238296,1.8711002017,0.3438434774|H,-0.951882256 9,3.5513305636,-1.1687309841|H,0.6197454005,1.9085513687,-0.5027236795 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0310462|RMSD=9.520e-009|RMSF =3.783e-006|Dipole=0.2555951,0.1475552,-0.0000117|PG=C01 [X(C6H8)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:40:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4677734406,0.7107717455,-0.1521956714 C,0,-1.1261865193,0.6875781884,-0.1888322394 C,0,-0.3028063053,1.9075758043,0.1096533688 C,0,-1.0651551092,3.2280898795,-0.1107459656 C,0,-2.5333844767,3.1251387342,0.1878272629 C,0,-3.1841805465,1.9517559558,0.1512507844 H,0,-3.0711778652,-0.1728578415,-0.3447308928 H,0,-0.5650902911,-0.2176943707,-0.4054570698 H,0,0.0338303078,1.8440628796,1.16761644 H,0,-0.6029417117,4.0265475638,0.5015690245 H,0,-3.0367430862,4.063738647,0.4044613946 H,0,-4.2511238296,1.8711002017,0.3438434774 H,0,-0.9518822569,3.5513305636,-1.1687309841 H,0,0.6197454005,1.9085513687,-0.5027236795 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4647 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5018 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5406 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.112 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.1073 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.112 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3423 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6074 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.4015 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.9909 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.9048 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.3992 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.6707 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 113.3634 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 107.9782 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 110.3396 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.5634 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 109.4145 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 105.9012 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.3638 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4147 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.5631 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.3396 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 107.978 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.9013 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.905 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 115.6708 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 122.3989 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.6074 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 116.9911 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 122.4013 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.5668 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.6576 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.581 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4902 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 10.6594 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2003 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -169.2007 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 10.9397 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -23.4294 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 98.1486 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -146.543 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 158.3591 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -80.0629 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 35.2455 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 32.6667 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 156.2886 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,13) -88.019 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -88.0193 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 35.6026 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) 151.295 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 156.2882 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -80.0899 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,13) 35.6025 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -23.4304 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 158.3583 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -146.5445 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 35.2442 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) 98.1472 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,11) -80.0641 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 1.5677 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -178.5805 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.6583 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.4899 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 -2.467773 0.710772 -0.152196 2 6 0 -1.126187 0.687578 -0.188832 3 6 0 -0.302806 1.907576 0.109653 4 6 0 -1.065155 3.228090 -0.110746 5 6 0 -2.533384 3.125139 0.187827 6 6 0 -3.184181 1.951756 0.151251 7 1 0 -3.071178 -0.172858 -0.344731 8 1 0 -0.565090 -0.217694 -0.405457 9 1 0 0.033830 1.844063 1.167616 10 1 0 -0.602942 4.026548 0.501569 11 1 0 -3.036743 4.063739 0.404461 12 1 0 -4.251124 1.871100 0.343843 13 1 0 -0.951882 3.551331 -1.168731 14 1 0 0.619745 1.908551 -0.502724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342287 0.000000 3 C 2.487567 1.501813 0.000000 4 C 2.882004 2.542444 1.540620 0.000000 5 C 2.439075 2.839680 2.542450 1.501813 0.000000 6 C 1.464705 2.439086 2.882013 2.487557 1.342274 7 H 1.087183 2.132521 3.492642 3.955417 3.383729 8 H 2.132227 1.086864 2.202477 3.494331 3.924373 9 H 3.047011 2.126746 1.112045 2.181172 3.031787 10 H 3.859971 3.449515 2.175711 1.107297 2.153504 11 H 3.446154 3.924370 3.494333 2.202477 1.086862 12 H 2.184664 3.383741 3.955425 3.492631 2.132506 13 H 3.376395 3.031775 2.181168 1.112047 2.126744 14 H 3.330213 2.153504 1.107298 2.175711 3.449518 6 7 8 9 10 6 C 0.000000 7 H 2.184663 0.000000 8 H 3.446168 2.507224 0.000000 9 H 3.376417 3.999530 2.661599 0.000000 10 H 3.330207 4.944029 4.340244 2.369037 0.000000 11 H 2.132211 4.302467 5.009561 3.864943 2.436022 12 H 1.087182 2.458490 4.302483 4.363504 4.240290 13 H 3.046990 4.363481 3.864938 3.056945 1.771297 14 H 3.859974 4.240300 2.436025 1.771297 2.643762 11 12 13 14 11 H 0.000000 12 H 2.507201 0.000000 13 H 2.661605 3.999506 0.000000 14 H 4.340245 4.944031 2.369030 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271127 0.728065 -0.080427 2 6 0 0.120769 1.419016 -0.048815 3 6 0 -1.202188 0.747692 0.184746 4 6 0 -1.202010 -0.747963 -0.184748 5 6 0 0.121099 -1.418984 0.048822 6 6 0 1.271291 -0.727781 0.080424 7 1 0 2.235427 1.208465 -0.226400 8 1 0 0.087312 2.499707 -0.159546 9 1 0 -1.461958 0.865696 1.259566 10 1 0 -2.001433 -1.266530 0.379272 11 1 0 0.087891 -2.499680 0.159565 12 1 0 2.235696 -1.207967 0.226396 13 1 0 -1.461737 -0.866022 -1.259574 14 1 0 -2.001724 1.266070 -0.379289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833358 5.0088518 2.6464038 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.402081368652 1.375842901431 -0.151985081991 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.228220620514 2.681551779975 -0.092247137224 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.271806115541 1.412932448617 0.349118806300 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 -2.271469838030 -1.413445684279 -0.349122608302 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 0.228844401705 -2.681491921803 0.092259863785 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.402390999849 -1.375307351818 0.151979391837 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 4.224344877530 2.283668603488 -0.427833657076 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 0.164995633863 4.723761709059 -0.301498674852 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 -2.762699660490 1.635927741917 2.380234858135 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 -3.782159564592 -2.393394524172 0.716719428315 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 0.166089054931 -4.723710878265 0.301533375384 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.224854016927 -2.282727573165 0.427826659868 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 -2.762283169051 -1.636543691079 -2.380249945870 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.782709812016 2.392525579479 -0.716751450336 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9120080583 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461591771E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=1.18D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) Virtual (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 -- -1.07517 -0.95091 -0.94715 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60670 -0.55673 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48649 -0.46497 -0.42933 -0.41361 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07517 -0.95091 -0.94715 -0.79633 -0.75834 1 1 C 1S 0.34931 0.41083 0.26893 0.28005 -0.21036 2 1PX -0.12157 0.01931 -0.11020 0.00446 -0.23643 3 1PY -0.04471 -0.07131 0.18264 0.17508 0.24203 4 1PZ 0.01268 0.00810 -0.00242 -0.02986 -0.01010 5 2 C 1S 0.36469 0.07051 0.47020 0.02808 0.36308 6 1PX 0.00568 0.23046 0.03389 0.31089 -0.01526 7 1PY -0.12125 -0.02922 -0.00388 -0.01216 0.14838 8 1PZ 0.01141 -0.01591 0.00725 -0.04997 -0.01075 9 3 C 1S 0.37222 -0.39242 0.22963 -0.36238 -0.14255 10 1PX 0.08400 0.07803 0.08288 0.03392 0.18516 11 1PY -0.05424 0.07252 0.14039 -0.19050 0.16077 12 1PZ -0.02387 0.01454 -0.00011 -0.05623 -0.00516 13 4 C 1S 0.37222 -0.39221 -0.22999 0.36238 -0.14254 14 1PX 0.08399 0.07813 -0.08283 -0.03388 0.18520 15 1PY 0.05425 -0.07263 0.14030 -0.19050 -0.16073 16 1PZ 0.02387 -0.01454 -0.00013 -0.05623 0.00516 17 5 C 1S 0.36471 0.07096 -0.47012 -0.02809 0.36307 18 1PX 0.00566 0.23049 -0.03367 -0.31089 -0.01524 19 1PY 0.12125 0.02927 -0.00386 -0.01222 -0.14838 20 1PZ -0.01141 0.01591 0.00727 -0.04997 0.01075 21 6 C 1S 0.34932 0.41108 -0.26853 -0.28004 -0.21037 22 1PX -0.12159 0.01919 0.11018 -0.00449 -0.23637 23 1PY 0.04467 0.07114 0.18274 0.17509 -0.24208 24 1PZ -0.01268 -0.00810 -0.00243 -0.02986 0.01010 25 7 H 1S 0.10393 0.18163 0.11475 0.17472 -0.15799 26 8 H 1S 0.11484 0.01521 0.21443 0.00146 0.25550 27 9 H 1S 0.14656 -0.17434 0.09996 -0.20733 -0.08265 28 10 H 1S 0.13630 -0.19299 -0.10732 0.21092 -0.09709 29 11 H 1S 0.11484 0.01542 -0.21441 -0.00146 0.25550 30 12 H 1S 0.10393 0.18174 -0.11457 -0.17472 -0.15800 31 13 H 1S 0.14657 -0.17425 -0.10012 0.20733 -0.08264 32 14 H 1S 0.13630 -0.19309 0.10715 -0.21092 -0.09709 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60670 -0.55673 -0.53173 -0.51212 1 1 C 1S -0.04093 0.20921 -0.11563 -0.00195 -0.03966 2 1PX -0.32149 0.14079 -0.16134 -0.22068 0.29778 3 1PY -0.18848 0.10378 -0.03918 0.33083 0.01682 4 1PZ 0.03528 0.02569 0.15475 -0.04165 -0.04527 5 2 C 1S -0.03062 -0.20394 0.12605 -0.02745 -0.06116 6 1PX -0.01825 0.12290 0.03430 0.40125 -0.02335 7 1PY -0.34722 -0.17812 0.07048 -0.04383 0.46611 8 1PZ 0.03092 0.10278 0.16515 -0.07994 -0.03259 9 3 C 1S -0.01649 0.15887 -0.09261 0.00265 -0.04648 10 1PX 0.23738 -0.13177 0.17401 -0.28011 -0.16776 11 1PY -0.14467 -0.01452 -0.12999 -0.28187 -0.01808 12 1PZ -0.01269 0.31018 0.38942 -0.05205 0.11717 13 4 C 1S -0.01649 -0.15887 0.09262 0.00265 0.04647 14 1PX 0.23735 0.13177 -0.17398 -0.28018 0.16773 15 1PY 0.14473 -0.01449 -0.13003 0.28181 -0.01805 16 1PZ 0.01269 0.31019 0.38942 0.05205 0.11716 17 5 C 1S -0.03061 0.20394 -0.12605 -0.02745 0.06116 18 1PX -0.01832 -0.12287 -0.03432 0.40124 0.02326 19 1PY 0.34722 -0.17814 0.07047 0.04390 0.46611 20 1PZ -0.03092 0.10278 0.16515 0.07994 -0.03259 21 6 C 1S -0.04093 -0.20921 0.11563 -0.00195 0.03967 22 1PX -0.32153 -0.14082 0.16135 -0.22059 -0.29781 23 1PY 0.18841 0.10375 -0.03914 -0.33087 0.01676 24 1PZ -0.03528 0.02569 0.15475 0.04166 -0.04527 25 7 H 1S -0.26171 0.21543 -0.18718 -0.03746 0.18065 26 8 H 1S -0.24143 -0.23256 0.10338 -0.05359 0.31625 27 9 H 1S -0.06586 0.29266 0.17929 -0.00792 0.08671 28 10 H 1S -0.16303 -0.02862 0.31709 0.07132 -0.01687 29 11 H 1S -0.24143 0.23256 -0.10338 -0.05358 -0.31625 30 12 H 1S -0.26171 -0.21544 0.18718 -0.03745 -0.18067 31 13 H 1S -0.06585 -0.29266 -0.17929 -0.00791 -0.08670 32 14 H 1S -0.16302 0.02861 -0.31709 0.07132 0.01688 11 12 13 14 15 O O O O O Eigenvalues -- -0.48649 -0.46497 -0.42933 -0.41361 -0.41196 1 1 C 1S -0.06573 -0.00485 -0.03304 -0.01169 0.01109 2 1PX 0.23776 -0.01019 -0.29560 0.02727 0.07486 3 1PY 0.27289 0.14409 0.01443 0.32686 0.06649 4 1PZ -0.05063 0.08854 0.02165 -0.06148 0.54122 5 2 C 1S 0.01140 -0.02647 -0.02613 0.00308 -0.02373 6 1PX -0.09263 0.09906 0.36443 -0.05661 0.03218 7 1PY -0.03131 -0.03985 0.08590 -0.30993 0.05759 8 1PZ -0.00195 0.22099 -0.07299 -0.00285 0.37219 9 3 C 1S 0.08630 -0.00599 -0.01227 0.00235 -0.01455 10 1PX 0.30842 0.02543 -0.38984 0.05534 -0.04396 11 1PY -0.36751 0.09155 -0.02988 0.38128 0.04414 12 1PZ -0.04533 0.48278 0.01733 -0.11143 -0.15239 13 4 C 1S 0.08630 -0.00599 0.01227 0.00235 0.01455 14 1PX 0.30835 0.02545 0.38985 0.05542 0.04397 15 1PY 0.36758 -0.09154 -0.02978 -0.38127 0.04406 16 1PZ 0.04534 -0.48278 0.01733 0.11146 -0.15238 17 5 C 1S 0.01140 -0.02647 0.02613 0.00307 0.02373 18 1PX -0.09264 0.09905 -0.36445 -0.05668 -0.03221 19 1PY 0.03132 0.03986 0.08581 0.30990 0.05765 20 1PZ 0.00195 -0.22100 -0.07299 0.00277 0.37220 21 6 C 1S -0.06573 -0.00485 0.03304 -0.01168 -0.01110 22 1PX 0.23780 -0.01015 0.29559 0.02737 -0.07487 23 1PY -0.27284 -0.14409 0.01450 -0.32687 0.06640 24 1PZ 0.05063 -0.08855 0.02165 0.06137 0.54124 25 7 H 1S 0.22443 0.02996 -0.24246 0.14805 0.02757 26 8 H 1S -0.01824 -0.07113 0.05369 -0.27224 0.00076 27 9 H 1S -0.07131 0.36240 0.07747 -0.06752 -0.11895 28 10 H 1S -0.23864 -0.17581 -0.20896 0.16666 -0.10611 29 11 H 1S -0.01826 -0.07112 -0.05368 -0.27224 -0.00082 30 12 H 1S 0.22442 0.02996 0.24246 0.14806 -0.02754 31 13 H 1S -0.07132 0.36239 -0.07747 -0.06755 0.11895 32 14 H 1S -0.23864 -0.17581 0.20895 0.16664 0.10614 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14675 0.15498 1 1 C 1S -0.00151 -0.00104 0.00031 -0.04300 0.01228 2 1PX 0.03037 -0.04214 -0.05698 -0.01189 0.11579 3 1PY 0.04745 -0.04450 -0.05949 0.20452 -0.01874 4 1PZ 0.41937 -0.41482 -0.54849 -0.00407 -0.02017 5 2 C 1S 0.01015 0.00174 -0.00827 -0.08863 -0.18853 6 1PX 0.04701 0.06787 0.02723 0.11922 0.39923 7 1PY 0.04314 0.05689 0.04895 0.16475 0.15515 8 1PZ 0.50395 0.54965 0.42511 -0.07053 -0.04846 9 3 C 1S 0.01284 -0.02400 0.00914 -0.11218 0.13869 10 1PX -0.01436 -0.00087 -0.00354 0.12482 0.41385 11 1PY -0.04030 0.04866 -0.02001 0.57428 0.12562 12 1PZ -0.16649 -0.01306 -0.00301 0.07695 -0.07860 13 4 C 1S 0.01284 0.02400 0.00914 0.11218 0.13870 14 1PX -0.01437 0.00086 -0.00354 -0.12495 0.41389 15 1PY 0.04030 0.04865 0.02001 0.57425 -0.12553 16 1PZ 0.16649 -0.01306 0.00301 0.07695 0.07861 17 5 C 1S 0.01015 -0.00174 -0.00828 0.08862 -0.18854 18 1PX 0.04701 -0.06788 0.02724 -0.11925 0.39928 19 1PY -0.04313 0.05688 -0.04896 0.16472 -0.15507 20 1PZ -0.50394 0.54964 -0.42512 -0.07053 0.04846 21 6 C 1S -0.00151 0.00104 0.00031 0.04300 0.01228 22 1PX 0.03037 0.04215 -0.05699 0.01185 0.11579 23 1PY -0.04745 -0.04449 0.05948 0.20453 0.01875 24 1PZ -0.41935 -0.41480 0.54850 -0.00407 0.02017 25 7 H 1S -0.01083 -0.01362 0.01830 -0.07492 -0.16276 26 8 H 1S -0.00313 -0.00765 0.00705 -0.15720 0.00693 27 9 H 1S -0.15995 -0.08549 -0.07690 -0.01984 0.06990 28 10 H 1S 0.08606 -0.05959 0.04039 0.08588 0.14293 29 11 H 1S -0.00313 0.00765 0.00704 0.15720 0.00693 30 12 H 1S -0.01083 0.01363 0.01830 0.07492 -0.16276 31 13 H 1S -0.15995 0.08548 -0.07690 0.01984 0.06990 32 14 H 1S 0.08607 0.05959 0.04039 -0.08588 0.14294 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20115 0.21097 0.21259 1 1 C 1S -0.18616 -0.15561 -0.06296 -0.16966 -0.04937 2 1PX 0.05140 -0.11392 0.06032 0.31931 -0.29498 3 1PY 0.35337 0.42365 0.02577 -0.10212 -0.00488 4 1PZ -0.05436 -0.03669 0.01402 -0.01522 0.05767 5 2 C 1S -0.10621 0.13961 -0.01501 0.23388 -0.28286 6 1PX 0.18760 -0.33439 0.09104 0.13796 -0.07064 7 1PY 0.14814 0.02664 -0.02005 -0.30100 -0.07481 8 1PZ -0.00221 0.02531 -0.07177 -0.00355 -0.01944 9 3 C 1S 0.25639 -0.10145 0.04411 -0.14692 -0.05400 10 1PX 0.26880 -0.26752 0.21438 0.00426 0.16336 11 1PY -0.24321 -0.10140 -0.07823 -0.12521 -0.05861 12 1PZ -0.20682 0.11170 0.38271 0.22011 0.18834 13 4 C 1S -0.25638 0.10144 -0.04412 -0.14689 -0.05401 14 1PX -0.26873 0.26753 -0.21437 0.00424 0.16334 15 1PY -0.24328 -0.10133 -0.07827 0.12522 0.05864 16 1PZ -0.20683 0.11171 0.38270 -0.22012 -0.18833 17 5 C 1S 0.10621 -0.13961 0.01502 0.23382 -0.28281 18 1PX -0.18762 0.33438 -0.09104 0.13785 -0.07063 19 1PY 0.14810 0.02672 -0.02007 0.30101 0.07480 20 1PZ -0.00221 0.02530 -0.07177 0.00354 0.01944 21 6 C 1S 0.18615 0.15561 0.06295 -0.16959 -0.04942 22 1PX -0.05148 0.11382 -0.06032 0.31926 -0.29496 23 1PY 0.35336 0.42367 0.02576 0.10216 0.00483 24 1PZ -0.05436 -0.03669 0.01402 0.01522 -0.05767 25 7 H 1S -0.08294 0.04914 -0.01335 -0.10523 0.29913 26 8 H 1S -0.06684 -0.17830 0.02592 0.10722 0.27601 27 9 H 1S 0.12322 -0.10252 -0.37279 -0.10166 -0.10938 28 10 H 1S 0.00344 0.00064 -0.37034 0.27505 0.26478 29 11 H 1S 0.06684 0.17830 -0.02593 0.10725 0.27599 30 12 H 1S 0.08293 -0.04914 0.01335 -0.10528 0.29917 31 13 H 1S -0.12322 0.10252 0.37280 -0.10169 -0.10937 32 14 H 1S -0.00344 -0.00065 0.37035 0.27506 0.26477 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22950 0.23262 0.23622 1 1 C 1S 0.37809 -0.15446 0.11206 0.27852 0.00580 2 1PX -0.07954 0.01400 0.09916 0.12287 0.15782 3 1PY 0.13411 -0.08543 0.10589 -0.07872 -0.15194 4 1PZ -0.01053 -0.01381 -0.01883 -0.00102 0.00742 5 2 C 1S -0.30303 -0.04364 -0.20079 0.14060 0.21787 6 1PX -0.20351 0.09279 0.01859 -0.11674 0.13155 7 1PY 0.04720 -0.24794 -0.23500 0.25043 0.15919 8 1PZ 0.01213 0.06659 0.01297 -0.01617 -0.02867 9 3 C 1S 0.18537 -0.14336 0.24014 -0.19588 0.32671 10 1PX -0.03041 -0.02041 -0.12238 0.10565 -0.17974 11 1PY -0.01210 0.02743 0.14491 -0.11476 -0.01873 12 1PZ 0.03925 -0.35379 0.05739 -0.02125 0.04393 13 4 C 1S -0.18536 -0.14340 0.24017 0.19587 -0.32666 14 1PX 0.03039 -0.02039 -0.12236 -0.10562 0.17973 15 1PY -0.01208 -0.02743 -0.14493 -0.11479 -0.01872 16 1PZ 0.03917 0.35380 -0.05739 -0.02123 0.04391 17 5 C 1S 0.30309 -0.04359 -0.20080 -0.14061 -0.21788 18 1PX 0.20350 0.09276 0.01852 0.11668 -0.13155 19 1PY 0.04727 0.24795 0.23499 0.25048 0.15916 20 1PZ 0.01214 -0.06659 -0.01298 -0.01618 -0.02867 21 6 C 1S -0.37806 -0.15451 0.11210 -0.27851 -0.00583 22 1PX 0.07962 0.01399 0.09920 -0.12283 -0.15780 23 1PY 0.13410 0.08546 -0.10587 -0.07875 -0.15195 24 1PZ -0.01052 0.01380 0.01884 -0.00102 0.00742 25 7 H 1S -0.28654 0.13038 -0.20185 -0.26083 -0.06279 26 8 H 1S 0.18385 0.25512 0.34788 -0.30972 -0.26548 27 9 H 1S -0.16688 0.38835 -0.22271 0.16991 -0.26725 28 10 H 1S 0.12775 -0.11053 -0.24834 -0.22087 0.27173 29 11 H 1S -0.18387 0.25508 0.34787 0.30974 0.26549 30 12 H 1S 0.28641 0.13043 -0.20190 0.26082 0.06282 31 13 H 1S 0.16680 0.38839 -0.22273 -0.16989 0.26720 32 14 H 1S -0.12772 -0.11057 -0.24831 0.22086 -0.27177 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06528 -0.30136 2 1PX -0.43901 -0.05502 3 1PY -0.15029 -0.22866 4 1PZ 0.04792 0.03602 5 2 C 1S -0.13341 0.12233 6 1PX -0.07158 0.26136 7 1PY 0.30241 0.01090 8 1PZ -0.02407 -0.03587 9 3 C 1S 0.09429 0.23935 10 1PX 0.11213 -0.07278 11 1PY -0.04866 0.13436 12 1PZ -0.00113 0.04981 13 4 C 1S -0.09495 0.23913 14 1PX -0.11192 -0.07308 15 1PY -0.04832 -0.13451 16 1PZ -0.00099 -0.04981 17 5 C 1S 0.13309 0.12274 18 1PX 0.07080 0.26159 19 1PY 0.30246 -0.01002 20 1PZ -0.02417 0.03581 21 6 C 1S -0.06447 -0.30158 22 1PX 0.43921 -0.05385 23 1PY -0.15080 0.22827 24 1PZ 0.04802 -0.03590 25 7 H 1S 0.33628 0.32119 26 8 H 1S -0.15620 -0.08238 27 9 H 1S -0.03232 -0.19191 28 10 H 1S -0.01975 -0.19582 29 11 H 1S 0.15642 -0.08200 30 12 H 1S -0.33716 0.32029 31 13 H 1S 0.03286 -0.19185 32 14 H 1S 0.02029 -0.19573 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.06271 1.04216 3 1PY 0.02540 0.03101 0.99237 4 1PZ -0.00589 -0.00722 0.00240 1.02859 5 2 C 1S 0.32143 -0.44510 0.25144 0.00878 1.11355 6 1PX 0.42641 -0.40262 0.33512 0.09372 -0.01197 7 1PY -0.27203 0.33571 -0.06071 0.08027 0.06106 8 1PZ -0.00975 0.09520 0.07991 0.93345 -0.00691 9 3 C 1S 0.00014 0.01142 0.00315 -0.00679 0.23052 10 1PX -0.00919 0.02708 -0.01493 -0.01046 0.43375 11 1PY 0.00282 0.01785 0.00774 0.00040 0.19620 12 1PZ -0.00258 -0.00971 -0.00804 -0.06768 -0.08576 13 4 C 1S -0.02508 0.01515 0.01627 0.01731 0.00131 14 1PX -0.02167 0.00153 0.02823 -0.00121 -0.00704 15 1PY -0.00859 0.01959 -0.01547 0.03518 -0.00397 16 1PZ -0.00872 0.00559 0.00469 -0.00231 0.00650 17 5 C 1S 0.00145 0.00692 0.00457 0.00218 -0.02368 18 1PX -0.00210 0.00874 0.01903 -0.00817 0.00798 19 1PY -0.01014 -0.00912 0.01603 -0.00568 -0.01734 20 1PZ 0.00254 0.01095 -0.00030 -0.00942 -0.00536 21 6 C 1S 0.26152 -0.01140 -0.47043 0.05190 0.00145 22 1PX -0.01150 0.08343 0.00196 -0.00492 0.00692 23 1PY 0.47043 -0.00180 -0.66742 0.10340 -0.00457 24 1PZ -0.05190 0.00489 0.10341 0.25520 -0.00218 25 7 H 1S 0.57198 0.70718 0.35430 -0.10615 -0.01908 26 8 H 1S -0.01902 0.01910 -0.00717 -0.00104 0.57190 27 9 H 1S 0.01125 -0.02344 -0.00252 -0.10671 0.00148 28 10 H 1S 0.00739 -0.00416 -0.00365 -0.00822 0.03495 29 11 H 1S 0.04853 -0.00218 -0.07672 0.01203 0.00971 30 12 H 1S -0.01845 0.00236 0.02391 0.00362 0.03724 31 13 H 1S 0.00326 -0.00082 -0.00249 -0.00505 0.00299 32 14 H 1S 0.03142 -0.02962 0.02997 0.06739 -0.00634 6 7 8 9 10 6 1PX 0.97399 7 1PY -0.00704 1.05069 8 1PZ -0.00202 -0.00397 0.99192 9 3 C 1S -0.37057 -0.21343 0.06816 1.08236 10 1PX -0.53478 -0.32558 0.11348 -0.04217 1.03799 11 1PY -0.29327 -0.06880 0.04177 0.01951 -0.03330 12 1PZ 0.13163 0.07627 0.12743 0.01426 0.01904 13 4 C 1S -0.00096 0.00603 -0.00307 0.20049 0.02617 14 1PX 0.01102 -0.00877 -0.01314 0.02607 0.08717 15 1PY 0.01418 0.01577 -0.01473 0.42683 0.02212 16 1PZ -0.00095 0.00454 0.02138 0.10622 0.00201 17 5 C 1S 0.00798 0.01735 0.00536 0.00131 -0.00704 18 1PX -0.01988 -0.00260 0.04139 -0.00096 0.01102 19 1PY 0.00259 0.00855 -0.02044 -0.00603 0.00877 20 1PZ -0.04138 -0.02044 -0.25069 0.00307 0.01315 21 6 C 1S -0.00210 0.01014 -0.00254 -0.02508 -0.02167 22 1PX 0.00874 0.00911 -0.01096 0.01516 0.00154 23 1PY -0.01904 0.01603 -0.00030 -0.01626 -0.02823 24 1PZ 0.00817 -0.00568 -0.00942 -0.01731 0.00120 25 7 H 1S -0.01106 0.01484 0.00121 0.04463 0.07566 26 8 H 1S -0.02409 0.79457 -0.08127 -0.02163 -0.02834 27 9 H 1S 0.00435 0.00591 0.04353 0.50001 -0.17972 28 10 H 1S -0.04240 -0.02380 0.02771 -0.00992 -0.00838 29 11 H 1S -0.00354 -0.00513 -0.00416 0.03094 0.00193 30 12 H 1S 0.04271 -0.02851 -0.02038 0.00954 0.00576 31 13 H 1S -0.00932 -0.00552 -0.02857 0.00096 0.00278 32 14 H 1S -0.00296 0.00273 -0.02993 0.51046 -0.59307 11 12 13 14 15 11 1PY 1.00229 12 1PZ -0.02136 1.13444 13 4 C 1S -0.42683 -0.10622 1.08236 14 1PX -0.02194 -0.00197 -0.04217 1.03798 15 1PY -0.69725 -0.19378 -0.01952 0.03331 1.00231 16 1PZ -0.19379 0.01865 -0.01426 -0.01904 -0.02137 17 5 C 1S 0.00397 -0.00650 0.23052 0.43379 -0.19610 18 1PX -0.01419 0.00095 -0.37062 -0.53492 0.29316 19 1PY 0.01577 0.00454 0.21334 0.32547 -0.06866 20 1PZ -0.01473 0.02138 -0.06816 -0.11349 0.04174 21 6 C 1S 0.00859 0.00872 0.00014 -0.00919 -0.00282 22 1PX -0.01958 -0.00559 0.01142 0.02708 -0.01784 23 1PY -0.01548 0.00469 -0.00315 0.01493 0.00774 24 1PZ 0.03518 -0.00231 0.00679 0.01046 0.00040 25 7 H 1S 0.03386 -0.01460 0.00954 0.00576 0.00296 26 8 H 1S -0.01003 0.01048 0.03094 0.00191 0.05990 27 9 H 1S 0.06962 0.81971 0.00096 0.00278 -0.00220 28 10 H 1S 0.00796 -0.00166 0.51046 -0.59299 -0.38476 29 11 H 1S -0.05990 -0.01302 -0.02163 -0.02834 0.01003 30 12 H 1S -0.00296 -0.00205 0.04464 0.07567 -0.03384 31 13 H 1S 0.00220 0.01223 0.50001 -0.17969 -0.06966 32 14 H 1S 0.38462 -0.45499 -0.00992 -0.00837 -0.00796 16 17 18 19 20 16 1PZ 1.13444 17 5 C 1S 0.08576 1.11355 18 1PX -0.13165 -0.01196 0.97399 19 1PY 0.07624 -0.06107 0.00702 1.05070 20 1PZ 0.12743 0.00691 0.00203 -0.00397 0.99192 21 6 C 1S 0.00258 0.32143 0.42635 0.27212 0.00975 22 1PX 0.00971 -0.44505 -0.40246 -0.33579 -0.09521 23 1PY -0.00804 -0.25154 -0.33519 -0.06086 0.07990 24 1PZ -0.06768 -0.00877 -0.09373 0.08026 0.93345 25 7 H 1S 0.00205 0.03724 0.04271 0.02852 0.02038 26 8 H 1S 0.01302 0.00971 -0.00354 0.00513 0.00416 27 9 H 1S -0.01223 0.00299 -0.00933 0.00551 0.02857 28 10 H 1S 0.45498 -0.00634 -0.00296 -0.00273 0.02993 29 11 H 1S -0.01048 0.57189 -0.02391 -0.79458 0.08128 30 12 H 1S 0.01460 -0.01907 -0.01106 -0.01484 -0.00121 31 13 H 1S -0.81971 0.00148 0.00435 -0.00591 -0.04353 32 14 H 1S 0.00166 0.03495 -0.04241 0.02379 -0.02771 21 22 23 24 25 21 6 C 1S 1.10378 22 1PX 0.06272 1.04218 23 1PY -0.02538 -0.03099 0.99236 24 1PZ 0.00588 0.00722 0.00240 1.02859 25 7 H 1S -0.01845 0.00236 -0.02391 -0.00362 0.85856 26 8 H 1S 0.04852 -0.00220 0.07672 -0.01203 -0.01486 27 9 H 1S 0.00326 -0.00082 0.00249 0.00505 -0.00184 28 10 H 1S 0.03142 -0.02962 -0.02998 -0.06739 0.00615 29 11 H 1S -0.01902 0.01910 0.00717 0.00104 -0.01297 30 12 H 1S 0.57198 0.70726 -0.35414 0.10615 -0.01067 31 13 H 1S 0.01125 -0.02343 0.00251 0.10671 0.00480 32 14 H 1S 0.00739 -0.00416 0.00364 0.00822 -0.00877 26 27 28 29 30 26 8 H 1S 0.86605 27 9 H 1S 0.01378 0.85621 28 10 H 1S -0.01048 -0.02181 0.86505 29 11 H 1S 0.01146 0.00135 -0.01093 0.86605 30 12 H 1S -0.01297 0.00480 -0.00877 -0.01486 0.85856 31 13 H 1S 0.00135 0.06238 0.02223 0.01378 -0.00184 32 14 H 1S -0.01093 0.02223 0.01482 -0.01048 0.00615 31 32 31 13 H 1S 0.85621 32 14 H 1S -0.02181 0.86505 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.00000 1.04216 3 1PY 0.00000 0.00000 0.99237 4 1PZ 0.00000 0.00000 0.00000 1.02859 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11355 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 6 7 8 9 10 6 1PX 0.97399 7 1PY 0.00000 1.05069 8 1PZ 0.00000 0.00000 0.99192 9 3 C 1S 0.00000 0.00000 0.00000 1.08236 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03799 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 11 12 13 14 15 11 1PY 1.00229 12 1PZ 0.00000 1.13444 13 4 C 1S 0.00000 0.00000 1.08236 14 1PX 0.00000 0.00000 0.00000 1.03798 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00231 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 16 17 18 19 20 16 1PZ 1.13444 17 5 C 1S 0.00000 1.11355 18 1PX 0.00000 0.00000 0.97399 19 1PY 0.00000 0.00000 0.00000 1.05070 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99192 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 21 22 23 24 25 21 6 C 1S 1.10378 22 1PX 0.00000 1.04218 23 1PY 0.00000 0.00000 0.99236 24 1PZ 0.00000 0.00000 0.00000 1.02859 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 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 26 27 28 29 30 26 8 H 1S 0.86605 27 9 H 1S 0.00000 0.85621 28 10 H 1S 0.00000 0.00000 0.86505 29 11 H 1S 0.00000 0.00000 0.00000 0.86605 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 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 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04216 3 1PY 0.99237 4 1PZ 1.02859 5 2 C 1S 1.11355 6 1PX 0.97399 7 1PY 1.05069 8 1PZ 0.99192 9 3 C 1S 1.08236 10 1PX 1.03799 11 1PY 1.00229 12 1PZ 1.13444 13 4 C 1S 1.08236 14 1PX 1.03798 15 1PY 1.00231 16 1PZ 1.13444 17 5 C 1S 1.11355 18 1PX 0.97399 19 1PY 1.05070 20 1PZ 0.99192 21 6 C 1S 1.10378 22 1PX 1.04218 23 1PY 0.99236 24 1PZ 1.02859 25 7 H 1S 0.85856 26 8 H 1S 0.86605 27 9 H 1S 0.85621 28 10 H 1S 0.86505 29 11 H 1S 0.86605 30 12 H 1S 0.85856 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166901 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130152 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257080 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166902 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 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 0.858556 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866052 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856210 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865048 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866052 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858556 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856210 0.000000 14 H 0.000000 0.865047 Mulliken charges: 1 1 C -0.166901 2 C -0.130152 3 C -0.257080 4 C -0.257079 5 C -0.130153 6 C -0.166902 7 H 0.141444 8 H 0.133948 9 H 0.143790 10 H 0.134952 11 H 0.133948 12 H 0.141444 13 H 0.143790 14 H 0.134953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025457 2 C 0.003795 3 C 0.021662 4 C 0.021662 5 C 0.003795 6 C -0.025458 APT charges: 1 1 C -0.193154 2 C -0.114437 3 C -0.292192 4 C -0.292189 5 C -0.114439 6 C -0.193153 7 H 0.161460 8 H 0.156627 9 H 0.141419 10 H 0.140277 11 H 0.156626 12 H 0.161460 13 H 0.141419 14 H 0.140278 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031694 2 C 0.042189 3 C -0.010494 4 C -0.010493 5 C 0.042187 6 C -0.031693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7501 Y= -0.0001 Z= 0.0000 Tot= 0.7501 N-N= 1.329120080583D+02 E-N=-2.262884659839D+02 KE=-1.967730874919D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075169 -1.083083 2 O -0.950910 -0.960647 3 O -0.947151 -0.948087 4 O -0.796333 -0.790575 5 O -0.758336 -0.750701 6 O -0.632442 -0.618347 7 O -0.606699 -0.625535 8 O -0.556734 -0.567563 9 O -0.531725 -0.461635 10 O -0.512115 -0.499116 11 O -0.486489 -0.475844 12 O -0.464974 -0.475977 13 O -0.429326 -0.414627 14 O -0.413613 -0.410152 15 O -0.411960 -0.412550 16 O -0.324098 -0.344217 17 V 0.021340 -0.265262 18 V 0.079941 -0.225136 19 V 0.146747 -0.177310 20 V 0.154984 -0.185509 21 V 0.170057 -0.184982 22 V 0.180738 -0.164207 23 V 0.201145 -0.229354 24 V 0.210968 -0.180771 25 V 0.212586 -0.222876 26 V 0.221168 -0.228048 27 V 0.224223 -0.209737 28 V 0.229496 -0.228390 29 V 0.232620 -0.218962 30 V 0.236216 -0.211603 31 V 0.241560 -0.159648 32 V 0.241751 -0.195361 Total kinetic energy from orbitals=-1.967730874919D+01 Exact polarizability: 58.331 0.000 57.143 0.000 -0.107 20.316 Approx polarizability: 45.760 0.000 38.547 0.000 -0.676 13.666 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 --- -2.1496 -1.9806 -0.5945 0.0135 0.1262 0.5969 Low frequencies --- 120.3388 268.2512 437.7981 Diagonal vibrational polarizability: 2.9425364 2.0005199 7.3819638 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 -- 120.3388 268.2512 437.7981 Red. masses -- 1.7160 2.1101 1.9536 Frc consts -- 0.0146 0.0895 0.2206 IR Inten -- 0.4884 0.3593 0.1423 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.08 -0.01 -0.01 -0.12 0.01 0.02 0.17 2 6 0.02 0.00 0.06 0.01 0.00 0.18 -0.02 -0.01 -0.12 3 6 -0.03 0.04 -0.14 -0.03 0.00 -0.05 0.00 -0.01 0.00 4 6 -0.03 -0.04 0.14 0.03 0.00 -0.05 0.00 0.01 0.00 5 6 0.02 0.00 -0.06 -0.01 0.00 0.18 -0.02 0.01 0.12 6 6 0.02 -0.01 -0.08 0.01 -0.01 -0.12 0.01 -0.02 -0.17 7 1 0.03 0.03 0.23 -0.03 0.00 -0.18 0.04 0.08 0.55 8 1 0.05 0.02 0.17 0.04 0.04 0.49 -0.03 -0.02 -0.21 9 1 -0.28 0.25 -0.22 -0.29 0.03 -0.12 0.21 -0.04 0.06 10 1 0.12 0.04 0.42 -0.10 0.00 -0.26 -0.12 0.01 -0.18 11 1 0.05 -0.02 -0.17 -0.04 0.04 0.49 -0.03 0.02 0.21 12 1 0.03 -0.03 -0.23 0.03 0.00 -0.18 0.04 -0.08 -0.55 13 1 -0.28 -0.25 0.22 0.29 0.03 -0.12 0.21 0.04 -0.06 14 1 0.12 -0.04 -0.42 0.10 0.00 -0.26 -0.12 -0.01 0.18 4 5 6 A A A Frequencies -- 493.9015 550.5250 711.6167 Red. masses -- 3.7260 5.9359 1.3255 Frc consts -- 0.5355 1.0600 0.3955 IR Inten -- 7.3255 0.5005 88.4517 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 -0.02 -0.22 0.03 0.01 0.07 0.05 0.02 2 6 0.11 0.05 0.03 0.00 0.37 -0.01 0.03 -0.03 0.01 3 6 0.17 -0.17 -0.06 0.19 0.05 -0.04 0.01 -0.03 0.06 4 6 -0.17 -0.17 -0.06 0.19 -0.05 0.04 -0.01 -0.03 0.06 5 6 -0.11 0.05 0.03 0.00 -0.37 0.01 -0.03 -0.03 0.01 6 6 -0.15 0.14 -0.02 -0.22 -0.03 -0.01 -0.07 0.05 0.02 7 1 0.20 0.06 0.10 -0.09 -0.19 0.07 0.06 -0.01 -0.26 8 1 -0.05 0.06 0.26 0.06 0.36 0.12 -0.08 -0.07 -0.36 9 1 0.34 -0.31 0.02 0.23 0.01 -0.02 -0.30 0.19 -0.07 10 1 -0.13 -0.05 0.12 0.05 0.15 0.02 -0.19 -0.10 -0.30 11 1 0.05 0.06 0.26 0.06 -0.36 -0.12 0.08 -0.07 -0.36 12 1 -0.20 0.06 0.10 -0.09 0.19 -0.07 -0.06 -0.01 -0.26 13 1 -0.34 -0.31 0.02 0.23 -0.01 0.02 0.30 0.19 -0.07 14 1 0.13 -0.05 0.12 0.05 -0.15 -0.02 0.19 -0.10 -0.30 7 8 9 A A A Frequencies -- 794.8914 824.6445 897.5400 Red. masses -- 1.4093 1.2475 3.1164 Frc consts -- 0.5246 0.4998 1.4791 IR Inten -- 37.9834 1.2235 2.3246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.05 -0.01 0.01 0.06 -0.15 -0.09 0.00 2 6 0.00 0.06 0.06 0.00 0.02 0.05 0.01 0.18 -0.05 3 6 0.03 -0.01 -0.06 0.02 0.00 0.06 0.13 -0.09 0.06 4 6 -0.03 -0.01 -0.06 0.02 0.00 -0.06 -0.13 -0.09 0.06 5 6 0.00 0.06 0.06 0.00 -0.02 -0.05 -0.01 0.18 -0.05 6 6 0.05 -0.03 0.05 -0.01 -0.01 -0.06 0.15 -0.09 0.00 7 1 -0.10 -0.10 -0.54 -0.02 -0.02 -0.16 -0.11 -0.09 0.19 8 1 0.01 0.02 -0.27 -0.07 -0.05 -0.60 0.04 0.17 0.05 9 1 0.11 -0.26 0.01 -0.22 0.01 -0.02 -0.09 0.23 -0.06 10 1 0.02 0.09 0.11 0.14 0.01 0.14 -0.26 -0.27 -0.34 11 1 -0.01 0.02 -0.27 -0.07 0.05 0.60 -0.04 0.17 0.05 12 1 0.10 -0.10 -0.54 -0.02 0.02 0.16 0.11 -0.09 0.19 13 1 -0.11 -0.26 0.01 -0.22 -0.01 0.02 0.09 0.23 -0.06 14 1 -0.02 0.09 0.11 0.14 -0.01 -0.14 0.26 -0.27 -0.34 10 11 12 A A A Frequencies -- 949.3472 952.7163 977.6586 Red. masses -- 1.3629 1.6765 2.3245 Frc consts -- 0.7237 0.8966 1.3090 IR Inten -- 0.9287 1.0266 6.0567 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.08 -0.03 -0.02 -0.12 0.03 -0.01 -0.10 2 6 -0.01 -0.02 -0.09 -0.03 -0.03 0.00 0.07 0.08 0.06 3 6 0.00 0.00 0.01 0.07 -0.06 0.06 -0.13 0.13 0.01 4 6 0.00 0.00 0.01 0.07 0.06 -0.06 -0.13 -0.13 -0.01 5 6 0.01 -0.02 -0.09 -0.03 0.03 0.00 0.07 -0.08 -0.06 6 6 -0.02 0.01 0.08 -0.03 0.02 0.12 0.03 0.01 0.10 7 1 -0.03 -0.06 -0.43 0.02 0.07 0.57 0.13 -0.05 0.39 8 1 0.03 0.04 0.50 -0.12 -0.04 -0.03 0.26 0.05 -0.29 9 1 0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 0.04 10 1 0.03 -0.09 -0.04 0.19 0.09 0.19 -0.12 -0.24 -0.17 11 1 -0.03 0.04 0.50 -0.12 0.04 0.03 0.26 -0.05 0.29 12 1 0.03 -0.06 -0.43 0.02 -0.07 -0.57 0.13 0.05 -0.39 13 1 -0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 -0.04 14 1 -0.03 -0.09 -0.04 0.19 -0.09 -0.19 -0.12 0.24 0.17 13 14 15 A A A Frequencies -- 1034.1416 1045.0867 1076.0759 Red. masses -- 2.1964 1.7767 2.4798 Frc consts -- 1.3839 1.1434 1.6918 IR Inten -- 1.4542 13.8445 1.8373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 0.05 -0.02 -0.01 0.12 0.18 -0.04 2 6 -0.02 -0.03 0.13 0.06 0.11 -0.01 0.00 0.11 -0.02 3 6 0.04 -0.06 -0.16 -0.13 -0.03 0.01 -0.06 -0.04 0.01 4 6 0.04 0.06 0.16 0.13 -0.03 0.01 -0.06 0.04 -0.01 5 6 -0.02 0.03 -0.13 -0.06 0.11 -0.01 0.00 -0.11 0.02 6 6 -0.01 0.00 0.05 -0.05 -0.02 -0.01 0.12 -0.18 0.04 7 1 -0.05 0.11 0.08 0.22 -0.35 0.02 0.08 0.23 -0.01 8 1 -0.21 -0.08 -0.34 0.10 0.08 -0.03 -0.56 0.10 0.08 9 1 0.40 -0.09 -0.01 -0.10 -0.08 0.01 -0.15 -0.05 -0.02 10 1 -0.22 0.14 -0.16 0.34 -0.37 0.05 -0.09 0.08 -0.01 11 1 -0.21 0.08 0.34 -0.10 0.08 -0.03 -0.56 -0.10 -0.08 12 1 -0.05 -0.11 -0.08 -0.22 -0.35 0.02 0.08 -0.23 0.01 13 1 0.40 0.09 0.01 0.10 -0.08 0.01 -0.15 0.05 0.02 14 1 -0.22 -0.14 0.16 -0.34 -0.37 0.05 -0.09 -0.08 0.01 16 17 18 A A A Frequencies -- 1132.1205 1146.9804 1174.0352 Red. masses -- 1.1553 1.1385 1.2087 Frc consts -- 0.8725 0.8824 0.9816 IR Inten -- 5.2780 2.0211 0.1155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.03 -0.01 2 6 0.00 -0.02 0.06 -0.01 0.00 0.02 -0.04 -0.01 0.00 3 6 0.02 0.00 -0.05 0.00 0.04 0.06 0.04 0.07 0.00 4 6 -0.02 0.00 -0.05 0.00 -0.04 -0.06 0.04 -0.07 0.00 5 6 0.00 -0.02 0.06 -0.01 0.00 -0.02 -0.04 0.01 0.00 6 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.03 0.01 7 1 -0.05 0.08 -0.02 -0.05 0.13 -0.01 -0.28 0.57 -0.03 8 1 -0.04 -0.03 -0.11 0.09 0.00 -0.01 0.09 0.01 0.00 9 1 0.34 0.48 -0.01 0.11 0.45 0.03 0.05 -0.03 0.01 10 1 0.21 -0.29 0.02 -0.24 0.44 0.04 0.14 -0.22 0.01 11 1 0.04 -0.03 -0.11 0.09 0.00 0.01 0.09 -0.01 0.00 12 1 0.05 0.08 -0.02 -0.05 -0.13 0.01 -0.28 -0.57 0.03 13 1 -0.34 0.48 -0.01 0.11 -0.45 -0.03 0.05 0.03 -0.01 14 1 -0.21 -0.29 0.02 -0.24 -0.44 -0.04 0.14 0.22 -0.01 19 20 21 A A A Frequencies -- 1202.5706 1210.6257 1262.4220 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1096 3.4111 16.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.01 -0.01 0.00 0.03 0.02 -0.06 0.03 0.02 4 6 0.00 0.01 -0.01 0.00 -0.03 -0.02 0.06 0.03 0.02 5 6 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.33 0.03 0.06 -0.14 0.01 0.01 -0.02 0.00 8 1 -0.57 -0.01 0.05 -0.32 -0.02 0.02 -0.04 -0.01 0.00 9 1 0.03 0.10 -0.01 0.28 0.39 0.05 0.43 -0.21 0.16 10 1 -0.05 0.14 0.04 0.21 -0.30 0.02 -0.20 -0.10 -0.43 11 1 0.57 -0.01 0.05 -0.32 0.02 -0.02 0.04 -0.01 0.00 12 1 -0.16 -0.33 0.03 0.06 0.14 -0.01 -0.01 -0.02 0.00 13 1 -0.03 0.10 -0.01 0.28 -0.39 -0.05 -0.43 -0.21 0.16 14 1 0.05 0.14 0.04 0.21 0.30 -0.02 0.20 -0.10 -0.43 22 23 24 A A A Frequencies -- 1266.2898 1301.6165 1311.5338 Red. masses -- 1.1003 2.5169 1.2958 Frc consts -- 1.0395 2.5124 1.3133 IR Inten -- 35.8528 11.1604 0.8679 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.03 0.06 -0.01 2 6 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.08 -0.02 0.01 3 6 -0.05 0.03 0.02 0.10 0.23 0.00 -0.01 -0.04 -0.01 4 6 -0.05 -0.03 -0.02 0.10 -0.23 0.00 0.01 -0.04 -0.01 5 6 0.00 0.00 0.00 -0.04 0.07 0.00 0.08 -0.02 0.01 6 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 0.06 -0.01 7 1 0.02 -0.03 0.00 0.12 -0.24 0.03 0.20 -0.41 0.03 8 1 0.00 0.00 0.00 -0.41 -0.06 0.06 0.40 0.00 -0.05 9 1 0.36 -0.30 0.14 -0.21 -0.27 -0.03 0.11 0.18 0.01 10 1 0.16 0.19 0.44 -0.19 0.17 -0.08 -0.14 0.21 0.01 11 1 0.00 0.00 0.00 -0.41 0.06 -0.06 -0.40 0.00 -0.05 12 1 0.02 0.03 0.00 0.12 0.24 -0.03 -0.20 -0.41 0.03 13 1 0.36 0.30 -0.14 -0.21 0.27 0.03 -0.11 0.18 0.01 14 1 0.16 -0.19 -0.44 -0.19 -0.17 0.08 0.14 0.21 0.01 25 26 27 A A A Frequencies -- 1353.4137 1376.3454 1755.2395 Red. masses -- 1.9349 2.4285 9.2175 Frc consts -- 2.0882 2.7104 16.7315 IR Inten -- 16.8066 1.5727 4.8010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 -0.02 -0.31 0.30 0.00 2 6 -0.08 -0.06 0.01 -0.14 -0.04 0.02 0.39 -0.18 -0.02 3 6 0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 4 6 -0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 5 6 0.08 -0.06 0.01 -0.14 0.04 -0.02 0.39 0.18 0.02 6 6 0.02 0.04 0.00 0.02 -0.20 0.02 -0.31 -0.30 0.00 7 1 0.13 -0.26 0.02 0.23 -0.29 0.02 -0.23 0.04 0.02 8 1 0.04 -0.03 0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 9 1 -0.14 -0.31 -0.01 0.06 0.07 0.01 -0.06 -0.05 -0.04 10 1 0.20 -0.45 -0.09 0.08 -0.10 0.00 -0.10 0.14 -0.06 11 1 -0.04 -0.03 0.01 0.52 -0.01 0.06 0.00 0.18 -0.03 12 1 -0.13 -0.26 0.02 0.23 0.29 -0.02 -0.22 -0.04 -0.02 13 1 0.14 -0.31 -0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 14 1 -0.20 -0.45 -0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 28 29 30 A A A Frequencies -- 1776.7588 2657.4834 2675.9383 Red. masses -- 9.0373 1.0776 1.0881 Frc consts -- 16.8091 4.4837 4.5906 IR Inten -- 3.3359 1.7907 78.8702 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.00 0.00 -0.02 0.01 -0.05 0.02 -0.01 0.06 4 6 -0.05 0.00 0.00 -0.02 -0.01 0.05 -0.02 -0.01 0.06 5 6 0.39 0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 0.19 -0.04 0.00 0.02 0.00 0.00 -0.03 0.00 9 1 0.05 0.05 0.03 -0.15 0.06 0.53 0.15 -0.07 -0.49 10 1 -0.08 0.09 -0.07 0.33 0.21 -0.20 0.36 0.23 -0.22 11 1 -0.05 0.19 -0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 -0.06 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.05 0.03 -0.15 -0.06 -0.53 -0.15 -0.07 -0.49 14 1 0.08 0.09 -0.07 0.33 -0.21 0.20 -0.36 0.23 -0.22 31 32 33 A A A Frequencies -- 2737.1046 2738.1005 2748.4250 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6438 4.6194 4.7585 IR Inten -- 16.6303 55.0488 79.8506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 2 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 3 6 -0.03 0.03 0.01 0.04 -0.02 -0.01 0.00 0.00 0.00 4 6 0.03 0.03 0.01 0.04 0.02 0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.37 -0.18 0.06 8 1 0.00 0.06 0.00 0.00 -0.08 0.01 -0.02 0.57 -0.06 9 1 0.11 -0.04 -0.46 -0.10 0.04 0.42 0.00 0.00 0.02 10 1 -0.37 -0.24 0.27 -0.39 -0.25 0.28 0.04 0.02 -0.03 11 1 0.00 0.06 0.00 0.00 0.08 -0.01 0.02 0.56 -0.06 12 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.37 -0.18 0.06 13 1 -0.11 -0.04 -0.46 -0.10 -0.04 -0.42 0.00 0.00 0.01 14 1 0.37 -0.24 0.27 -0.39 0.25 -0.28 -0.04 0.02 -0.03 34 35 36 A A A Frequencies -- 2751.9915 2759.9927 2769.1956 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8857 IR Inten -- 70.0665 93.1990 68.0614 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 2 6 0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 6 6 0.03 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 7 1 -0.31 -0.15 0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 8 1 -0.02 0.60 -0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 9 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 10 1 -0.04 -0.02 0.03 0.02 0.02 -0.02 -0.04 -0.03 0.03 11 1 -0.02 -0.61 0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 12 1 -0.31 0.15 -0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 14 1 -0.04 0.02 -0.03 -0.03 0.02 -0.02 -0.04 0.03 -0.03 ------------------- - 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03089 360.31036 681.95986 X 1.00000 0.00013 0.00000 Y -0.00013 1.00000 -0.00137 Z 0.00000 0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24039 0.12701 Rotational constants (GHZ): 5.08334 5.00885 2.64640 Zero-point vibrational energy 300518.2 (Joules/Mol) 71.82557 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.14 385.95 629.89 710.61 792.08 (Kelvin) 1023.86 1143.67 1186.48 1291.36 1365.90 1370.74 1406.63 1487.90 1503.64 1548.23 1628.87 1650.25 1689.17 1730.23 1741.82 1816.34 1821.91 1872.73 1887.00 1947.26 1980.25 2525.40 2556.36 3823.52 3850.07 3938.08 3939.51 3954.37 3959.50 3971.01 3984.25 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085829 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116876 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.543 Vibration 1 0.609 1.932 3.095 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332103D-39 -39.478728 -90.903130 Total V=0 0.147815D+14 13.169717 30.324395 Vib (Bot) 0.111551D-51 -51.952525 -119.625109 Vib (Bot) 1 0.169805D+01 0.229951 0.529481 Vib (Bot) 2 0.721090D+00 -0.142010 -0.326991 Vib (Bot) 3 0.395556D+00 -0.402792 -0.927463 Vib (Bot) 4 0.334562D+00 -0.475524 -1.094934 Vib (Bot) 5 0.284916D+00 -0.545283 -1.255561 Vib (V=0) 0.496501D+01 0.695920 1.602416 Vib (V=0) 1 0.227014D+01 0.356052 0.819839 Vib (V=0) 2 0.137748D+01 0.139085 0.320256 Vib (V=0) 3 0.113755D+01 0.055969 0.128873 Vib (V=0) 4 0.110161D+01 0.042027 0.096770 Vib (V=0) 5 0.107548D+01 0.031602 0.072767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105730D+06 5.024197 11.568642 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007602 -0.000006657 -0.000001756 2 6 -0.000006945 0.000002759 0.000002904 3 6 -0.000002047 0.000005713 -0.000008578 4 6 0.000005183 -0.000003606 0.000007568 5 6 0.000006848 0.000006200 -0.000002629 6 6 -0.000008040 -0.000004804 0.000001388 7 1 0.000000695 0.000001578 -0.000000416 8 1 -0.000000415 -0.000001278 0.000000430 9 1 0.000000318 -0.000001339 0.000003585 10 1 -0.000000601 -0.000000111 0.000000191 11 1 -0.000001212 0.000002315 -0.000000289 12 1 0.000000367 -0.000001295 0.000000514 13 1 -0.000001025 0.000001077 -0.000003086 14 1 -0.000000728 -0.000000550 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008578 RMS 0.000003782 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010376 RMS 0.000001913 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 --- 0.00097 0.00605 0.00997 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03326 0.03354 0.03563 Eigenvalues --- 0.03941 0.07337 0.07926 0.07928 0.09532 Eigenvalues --- 0.10345 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24753 0.25235 0.25330 Eigenvalues --- 0.25400 0.26480 0.27524 0.27750 0.28135 Eigenvalues --- 0.34108 0.37318 0.39319 0.42064 0.67511 Eigenvalues --- 0.72976 Angle between quadratic step and forces= 82.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014493 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53656 -0.00001 0.00000 -0.00001 -0.00001 2.53654 R2 2.76789 0.00000 0.00000 0.00001 0.00001 2.76790 R3 2.05448 0.00000 0.00000 -0.00001 -0.00001 2.05447 R4 2.83802 0.00000 0.00000 0.00000 0.00000 2.83801 R5 2.05388 0.00000 0.00000 0.00001 0.00001 2.05388 R6 2.91135 0.00000 0.00000 -0.00002 -0.00002 2.91133 R7 2.10146 0.00000 0.00000 0.00002 0.00002 2.10148 R8 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 R9 2.83802 0.00000 0.00000 0.00000 0.00000 2.83801 R10 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 R11 2.10146 0.00000 0.00000 0.00002 0.00002 2.10148 R12 2.53653 0.00001 0.00000 0.00001 0.00001 2.53654 R13 2.05387 0.00000 0.00000 0.00001 0.00001 2.05388 R14 2.05448 0.00000 0.00000 0.00000 0.00000 2.05447 A1 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A2 2.13631 0.00000 0.00000 0.00001 0.00001 2.13631 A3 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 A4 2.12764 0.00000 0.00000 0.00004 0.00004 2.12768 A5 2.13627 0.00000 0.00000 -0.00002 -0.00002 2.13625 A6 2.01883 0.00000 0.00000 -0.00001 -0.00001 2.01882 A7 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A8 1.88458 0.00000 0.00000 -0.00003 -0.00003 1.88455 A9 1.92579 0.00000 0.00000 -0.00002 -0.00002 1.92577 A10 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A11 1.90964 0.00000 0.00000 0.00000 0.00000 1.90965 A12 1.84833 0.00000 0.00000 0.00000 0.00000 1.84832 A13 1.97857 0.00000 0.00000 0.00004 0.00004 1.97862 A14 1.90965 0.00000 0.00000 0.00000 0.00000 1.90965 A15 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A16 1.92579 0.00000 0.00000 -0.00002 -0.00002 1.92577 A17 1.88457 0.00000 0.00000 -0.00003 -0.00003 1.88455 A18 1.84833 0.00000 0.00000 0.00000 0.00000 1.84832 A19 2.12764 0.00000 0.00000 0.00003 0.00003 2.12768 A20 2.01884 0.00000 0.00000 -0.00002 -0.00002 2.01882 A21 2.13626 0.00000 0.00000 -0.00002 -0.00002 2.13625 A22 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A23 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 A24 2.13631 0.00000 0.00000 0.00001 0.00001 2.13631 D1 0.02735 0.00000 0.00000 -0.00002 -0.00002 0.02732 D2 3.13562 0.00000 0.00000 -0.00002 -0.00002 3.13560 D3 -3.11683 0.00000 0.00000 -0.00003 -0.00003 -3.11686 D4 -0.00855 0.00000 0.00000 -0.00003 -0.00003 -0.00858 D5 0.18604 0.00000 0.00000 -0.00008 -0.00008 0.18596 D6 -2.95310 0.00000 0.00000 -0.00008 -0.00008 -2.95318 D7 -2.95311 0.00000 0.00000 -0.00007 -0.00007 -2.95318 D8 0.19093 0.00000 0.00000 -0.00007 -0.00007 0.19086 D9 -0.40892 0.00000 0.00000 0.00022 0.00022 -0.40870 D10 1.71302 0.00000 0.00000 0.00023 0.00023 1.71324 D11 -2.55766 0.00000 0.00000 0.00020 0.00020 -2.55746 D12 2.76389 0.00000 0.00000 0.00022 0.00022 2.76410 D13 -1.39736 0.00000 0.00000 0.00022 0.00022 -1.39714 D14 0.61515 0.00000 0.00000 0.00019 0.00019 0.61534 D15 0.57014 0.00000 0.00000 -0.00032 -0.00032 0.56983 D16 2.72775 0.00000 0.00000 -0.00031 -0.00031 2.72744 D17 -1.53622 0.00000 0.00000 -0.00031 -0.00031 -1.53653 D18 -1.53623 0.00000 0.00000 -0.00031 -0.00031 -1.53653 D19 0.62138 0.00000 0.00000 -0.00031 -0.00031 0.62108 D20 2.64060 0.00000 0.00000 -0.00031 -0.00031 2.64029 D21 2.72774 0.00000 0.00000 -0.00031 -0.00031 2.72744 D22 -1.39783 0.00000 0.00000 -0.00030 -0.00030 -1.39814 D23 0.62138 0.00000 0.00000 -0.00030 -0.00030 0.62108 D24 -0.40894 0.00000 0.00000 0.00024 0.00024 -0.40870 D25 2.76387 0.00000 0.00000 0.00023 0.00023 2.76410 D26 -2.55768 0.00000 0.00000 0.00022 0.00022 -2.55746 D27 0.61513 0.00000 0.00000 0.00021 0.00021 0.61534 D28 1.71299 0.00000 0.00000 0.00025 0.00025 1.71324 D29 -1.39738 0.00000 0.00000 0.00024 0.00024 -1.39714 D30 0.02736 0.00000 0.00000 -0.00004 -0.00004 0.02732 D31 -3.11682 0.00000 0.00000 -0.00004 -0.00004 -3.11686 D32 3.13563 0.00000 0.00000 -0.00003 -0.00003 3.13560 D33 -0.00855 0.00000 0.00000 -0.00003 -0.00003 -0.00858 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.244048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4647 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5406 -DE/DX = 0.0 ! ! R7 R(3,9) 1.112 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1073 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5018 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(4,13) 1.112 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0869 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6074 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.4015 -DE/DX = 0.0 ! ! A3 A(6,1,7) 116.9909 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9048 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.3992 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.6707 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3634 -DE/DX = 0.0 ! ! A8 A(2,3,9) 107.9782 -DE/DX = 0.0 ! ! A9 A(2,3,14) 110.3396 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5634 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.4145 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.9012 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.3638 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4147 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5631 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.3396 -DE/DX = 0.0 ! ! A17 A(5,4,13) 107.978 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9013 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.905 -DE/DX = 0.0 ! ! A20 A(4,5,11) 115.6708 -DE/DX = 0.0 ! ! A21 A(6,5,11) 122.3989 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6074 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.9911 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.4013 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.5668 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.6576 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.581 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4902 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 10.6594 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.2003 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -169.2007 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 10.9397 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.4294 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 98.1486 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -146.543 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 158.3591 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -80.0629 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 35.2455 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 32.6667 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 156.2886 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -88.019 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -88.0193 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 35.6026 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 151.295 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 156.2882 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -80.0899 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 35.6025 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -23.4304 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 158.3583 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -146.5445 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 35.2442 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 98.1472 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -80.0641 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.5677 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -178.5805 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.6583 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.4899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C6H8|XLT15|06-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.4677734406,0.7107717455,-0.1521956714|C,-1.126 1865193,0.6875781884,-0.1888322394|C,-0.3028063053,1.9075758043,0.1096 533688|C,-1.0651551092,3.2280898795,-0.1107459656|C,-2.5333844767,3.12 51387342,0.1878272629|C,-3.1841805465,1.9517559558,0.1512507844|H,-3.0 711778652,-0.1728578415,-0.3447308928|H,-0.5650902911,-0.2176943707,-0 .4054570698|H,0.0338303078,1.8440628796,1.16761644|H,-0.6029417117,4.0 265475638,0.5015690245|H,-3.0367430862,4.063738647,0.4044613946|H,-4.2 511238296,1.8711002017,0.3438434774|H,-0.9518822569,3.5513305636,-1.16 87309841|H,0.6197454005,1.9085513687,-0.5027236795||Version=EM64W-G09R 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:40:21 2018.