Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9160. 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 17-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4146 0.04455 0.43437 H 1.4237 -0.04276 1.54183 H 2.47453 0.10612 0.12448 C 0.66883 1.30134 -0.16989 H 1.26425 2.14285 -0.50624 C -0.66882 1.30135 -0.16989 H -1.26423 2.14286 -0.50624 C -1.4146 0.13371 0.19804 H -1.4237 0.24698 1.30316 H -2.47452 0.13857 -0.11786 C -0.77038 -1.2143 -0.17552 H -1.14213 -1.9938 0.51505 H -1.12518 -1.50651 -1.18329 C 0.77037 -1.21431 -0.17553 H 1.12517 -1.32052 -1.21941 H 1.14212 -2.10529 0.36361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 estimate D2E/DX2 ! ! R2 R(1,3) 1.106 estimate D2E/DX2 ! ! R3 R(1,4) 1.5814 estimate D2E/DX2 ! ! R4 R(1,14) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.0843 estimate D2E/DX2 ! ! R6 R(4,6) 1.3377 estimate D2E/DX2 ! ! R7 R(6,7) 1.0843 estimate D2E/DX2 ! ! R8 R(6,8) 1.4335 estimate D2E/DX2 ! ! R9 R(8,9) 1.1109 estimate D2E/DX2 ! ! R10 R(8,10) 1.106 estimate D2E/DX2 ! ! R11 R(8,11) 1.54 estimate D2E/DX2 ! ! R12 R(11,12) 1.1058 estimate D2E/DX2 ! ! R13 R(11,13) 1.1076 estimate D2E/DX2 ! ! R14 R(11,14) 1.5407 estimate D2E/DX2 ! ! R15 R(14,15) 1.1076 estimate D2E/DX2 ! ! R16 R(14,16) 1.1058 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0118 estimate D2E/DX2 ! ! A2 A(2,1,4) 116.566 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.5097 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.4958 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.5995 estimate D2E/DX2 ! ! A6 A(4,1,14) 107.5194 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.4461 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.1378 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.3053 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.3054 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.3489 estimate D2E/DX2 ! ! A12 A(7,6,8) 115.2186 estimate D2E/DX2 ! ! A13 A(6,8,9) 100.1681 estimate D2E/DX2 ! ! A14 A(6,8,10) 114.9412 estimate D2E/DX2 ! ! A15 A(6,8,11) 115.6629 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0118 estimate D2E/DX2 ! ! A17 A(9,8,11) 109.5098 estimate D2E/DX2 ! ! A18 A(10,8,11) 109.5994 estimate D2E/DX2 ! ! A19 A(8,11,12) 108.9604 estimate D2E/DX2 ! ! A20 A(8,11,13) 108.5186 estimate D2E/DX2 ! ! A21 A(8,11,14) 114.7287 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9349 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.6454 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.6827 estimate D2E/DX2 ! ! A25 A(1,14,11) 114.7287 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.5186 estimate D2E/DX2 ! ! A27 A(1,14,16) 108.9603 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.6827 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.6454 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9349 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 101.1953 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -75.1063 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -17.5535 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 166.1449 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -135.4793 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 48.2192 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 81.1634 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -157.088 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -42.1762 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -162.9369 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -41.1884 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 73.7234 estimate D2E/DX2 ! ! D13 D(4,1,14,11) -46.3823 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 75.3662 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -169.722 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 176.1087 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -8.1877 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 175.7036 estimate D2E/DX2 ! ! D20 D(4,6,8,9) 84.2888 estimate D2E/DX2 ! ! D21 D(4,6,8,10) -162.603 estimate D2E/DX2 ! ! D22 D(4,6,8,11) -33.2664 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -99.6797 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 13.4285 estimate D2E/DX2 ! ! D25 D(7,6,8,11) 142.7651 estimate D2E/DX2 ! ! D26 D(6,8,11,12) 154.3871 estimate D2E/DX2 ! ! D27 D(6,8,11,13) -90.7011 estimate D2E/DX2 ! ! D28 D(6,8,11,14) 31.0475 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 42.1759 estimate D2E/DX2 ! ! D30 D(9,8,11,13) 157.0877 estimate D2E/DX2 ! ! D31 D(9,8,11,14) -81.1638 estimate D2E/DX2 ! ! D32 D(10,8,11,12) -73.7237 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 41.1881 estimate D2E/DX2 ! ! D34 D(10,8,11,14) 162.9367 estimate D2E/DX2 ! ! D35 D(8,11,14,1) 10.36 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -111.2991 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 133.3323 estimate D2E/DX2 ! ! D38 D(12,11,14,1) -112.6124 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 125.7285 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 10.36 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 132.0191 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 10.36 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -105.0085 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414605 0.044549 0.434367 2 1 0 1.423702 -0.042763 1.541833 3 1 0 2.474526 0.106124 0.124482 4 6 0 0.668831 1.301343 -0.169889 5 1 0 1.264246 2.142854 -0.506242 6 6 0 -0.668820 1.301348 -0.169890 7 1 0 -1.264229 2.142863 -0.506244 8 6 0 -1.414604 0.133714 0.198045 9 1 0 -1.423704 0.246982 1.303158 10 1 0 -2.474524 0.138565 -0.117864 11 6 0 -0.770375 -1.214301 -0.175523 12 1 0 -1.142133 -1.993800 0.515051 13 1 0 -1.125184 -1.506507 -1.183287 14 6 0 0.770366 -1.214306 -0.175525 15 1 0 1.125171 -1.320522 -1.219409 16 1 0 1.142120 -2.105287 0.363610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110940 0.000000 3 H 1.106008 1.770673 0.000000 4 C 1.581403 2.303572 2.185346 0.000000 5 H 2.304395 2.999493 2.451706 1.084340 0.000000 6 C 2.507056 3.019152 3.375773 1.337651 2.134949 7 H 3.530414 4.024494 4.304000 2.134950 2.528475 8 C 2.840462 3.145297 3.889924 2.416492 3.421827 9 H 2.975193 2.872044 4.074962 2.767715 3.754109 10 H 3.929265 4.240712 4.955086 3.351931 4.259861 11 C 2.594380 3.022546 3.516093 2.898243 3.939486 12 H 3.270823 3.382947 4.200291 3.821871 4.893425 13 H 3.387198 4.008197 4.155569 3.482741 4.414250 14 C 1.540042 2.179146 2.176626 2.517704 3.409372 15 H 2.163832 3.057163 2.379521 2.860754 3.538774 16 H 2.168190 2.391966 2.592841 3.480481 4.338001 6 7 8 9 10 6 C 0.000000 7 H 1.084340 0.000000 8 C 1.433506 2.134318 0.000000 9 H 1.962500 2.625592 1.110940 0.000000 10 H 2.148334 2.373365 1.106007 1.770672 0.000000 11 C 2.517704 3.409372 1.540042 2.179147 2.176625 12 H 3.398701 4.262620 2.168190 2.391965 2.592842 13 H 3.019816 3.714245 2.163831 3.057163 2.379518 14 C 2.898241 3.939484 2.594380 3.022550 3.516091 15 H 3.345758 4.267654 3.251836 3.913716 4.037344 16 H 3.894777 4.959227 3.402554 3.605463 4.283317 11 12 13 14 15 11 C 0.000000 12 H 1.105765 0.000000 13 H 1.107638 1.766945 0.000000 14 C 1.540741 2.177650 2.166582 0.000000 15 H 2.166582 2.932972 2.258317 1.107639 0.000000 16 H 2.177649 2.291980 2.809288 1.105764 1.766945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232074 0.738511 0.359419 2 1 0 1.334709 0.693848 1.464706 3 1 0 2.112142 1.299772 -0.006259 4 6 0 -0.058527 1.459243 -0.202479 5 1 0 0.035576 2.475505 -0.568742 6 6 0 -1.225451 0.809207 -0.131398 7 1 0 -2.170184 1.246784 -0.434383 8 6 0 -1.290559 -0.564266 0.273906 9 1 0 -1.301506 -0.442597 1.378109 10 1 0 -2.232453 -1.082861 0.014775 11 6 0 -0.090260 -1.438049 -0.135377 12 1 0 -0.002724 -2.282750 0.572814 13 1 0 -0.305119 -1.890500 -1.123297 14 6 0 1.253833 -0.689321 -0.217253 15 1 0 1.565817 -0.635328 -1.278673 16 1 0 2.037086 -1.273820 0.300038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6777460 4.5170550 2.5760004 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.328282799360 1.395584364551 0.679204197654 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.522235366225 1.311182017611 2.767892840902 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.991369713460 2.456212341391 -0.011828195902 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -0.110600770511 2.757568921584 -0.382630142691 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.067229067818 4.678026376877 -1.074766850701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.315767038333 1.529179035364 -0.248306708477 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 16 - 16 -4.101053419308 2.356079829728 -0.820864176121 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 C8 Shell 8 SP 6 bf 17 - 20 -2.438803637551 -1.066309021897 0.517607675116 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 H9 Shell 9 S 6 bf 21 - 21 -2.459489512908 -0.836386282172 2.604248421985 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.218724570073 -2.046309915629 0.027920206700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -0.170566150629 -2.717519409041 -0.255824754051 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -0.005148373109 -4.313772103928 1.082461353692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -0.576590542151 -3.572526423316 -2.122723914937 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.369400381232 -1.302627077269 -0.410547903360 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.958964378706 -1.200596071635 -2.416342619895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.849534389938 -2.407170648664 0.566988749130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4280840438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.109735181292E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07691 -0.95774 -0.93448 -0.79781 -0.75635 Alpha occ. eigenvalues -- -0.62584 -0.61604 -0.59075 -0.51568 -0.49797 Alpha occ. eigenvalues -- -0.49501 -0.47178 -0.46760 -0.42234 -0.41253 Alpha occ. eigenvalues -- -0.39637 -0.34447 Alpha virt. eigenvalues -- 0.05457 0.14381 0.15708 0.16279 0.17540 Alpha virt. eigenvalues -- 0.18699 0.20246 0.21046 0.21481 0.22909 Alpha virt. eigenvalues -- 0.23174 0.23353 0.23821 0.24091 0.24125 Alpha virt. eigenvalues -- 0.24252 0.24778 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07691 -0.95774 -0.93448 -0.79781 -0.75635 1 1 C 1S 0.29242 0.34617 0.34316 0.37551 -0.16696 2 1PX -0.06750 0.07534 -0.04721 0.12200 0.09197 3 1PY -0.05509 -0.10586 0.08513 0.02006 -0.24082 4 1PZ -0.03975 -0.03091 -0.02732 0.07496 -0.03775 5 2 H 1S 0.11654 0.14666 0.13774 0.21881 -0.08979 6 3 H 1S 0.10415 0.16741 0.16580 0.21747 -0.09945 7 4 C 1S 0.31578 -0.11452 0.46422 -0.26632 -0.27310 8 1PX -0.04821 0.20535 -0.00993 0.22093 -0.18593 9 1PY -0.11632 0.01482 -0.01536 -0.06228 -0.09302 10 1PZ 0.03019 0.01186 0.02045 0.08299 -0.02286 11 5 H 1S 0.09346 -0.03839 0.20678 -0.15928 -0.18770 12 6 C 1S 0.39438 -0.41179 0.21259 -0.14533 0.27183 13 1PX 0.09225 0.02561 0.14279 -0.13522 -0.18782 14 1PY -0.07693 0.04343 0.18893 -0.26244 -0.05984 15 1PZ 0.02957 -0.02124 -0.03007 0.10398 -0.00031 16 7 H 1S 0.12845 -0.18804 0.07882 -0.07615 0.20522 17 8 C 1S 0.41635 -0.31614 -0.29170 0.33725 -0.00786 18 1PX 0.08020 0.07290 -0.03078 -0.13002 -0.12534 19 1PY 0.05970 -0.12986 0.15576 0.01204 0.25704 20 1PZ -0.02919 0.00589 0.00373 0.08593 -0.00792 21 9 H 1S 0.17891 -0.14197 -0.11762 0.19937 0.00331 22 10 H 1S 0.14865 -0.14318 -0.15565 0.19730 -0.01240 23 11 C 1S 0.36240 0.15267 -0.42573 -0.26384 -0.29457 24 1PX -0.00922 0.17997 0.05867 -0.16190 0.18766 25 1PY 0.09446 -0.01094 0.03072 0.09307 0.11687 26 1PZ 0.01766 -0.02421 -0.01271 0.08312 -0.03292 27 12 H 1S 0.13918 0.07405 -0.20823 -0.13719 -0.18936 28 13 H 1S 0.14261 0.06567 -0.19970 -0.16529 -0.16420 29 14 C 1S 0.32979 0.47159 -0.05286 -0.11879 0.38664 30 1PX -0.08101 0.03028 0.08792 0.09271 0.17668 31 1PY 0.03105 0.03035 0.16829 0.21599 -0.03185 32 1PZ 0.02227 0.01967 0.02259 0.09055 -0.04778 33 15 H 1S 0.13274 0.20999 -0.01788 -0.08294 0.22793 34 16 H 1S 0.12353 0.22367 -0.03273 -0.05776 0.24556 6 7 8 9 10 O O O O O Eigenvalues -- -0.62584 -0.61604 -0.59075 -0.51568 -0.49797 1 1 C 1S 0.20151 -0.01063 -0.05341 0.00408 -0.00345 2 1PX 0.18680 0.23285 0.01595 -0.07558 -0.27188 3 1PY 0.01960 0.15140 -0.07394 0.35791 -0.08129 4 1PZ 0.25999 -0.09343 0.24377 -0.02382 0.29698 5 2 H 1S 0.27019 -0.05477 0.14342 -0.02426 0.20276 6 3 H 1S 0.14274 0.19301 -0.09628 0.10049 -0.26685 7 4 C 1S -0.24822 0.07076 0.05577 -0.00081 0.05763 8 1PX -0.13173 0.07748 -0.12896 0.26874 0.20942 9 1PY -0.10232 0.37587 0.17055 0.07372 0.23787 10 1PZ 0.05874 -0.15575 0.04725 0.15818 -0.02197 11 5 H 1S -0.21017 0.30559 0.11559 0.03420 0.22433 12 6 C 1S 0.26494 -0.02774 -0.03502 0.02897 -0.07738 13 1PX -0.26016 -0.31837 0.00479 -0.17887 -0.19768 14 1PY 0.09679 0.13947 0.18822 -0.19599 -0.14618 15 1PZ -0.08895 -0.12331 0.10817 0.24899 -0.05269 16 7 H 1S 0.31939 0.22878 0.00929 0.02053 0.05463 17 8 C 1S -0.20928 0.06175 0.01071 -0.05040 0.03807 18 1PX 0.02328 -0.33589 -0.01872 -0.04281 -0.12336 19 1PY 0.09098 -0.18935 -0.05767 0.41588 0.03586 20 1PZ -0.16906 -0.04878 0.36134 0.26409 -0.25408 21 9 H 1S -0.19589 -0.01115 0.24754 0.19145 -0.16039 22 10 H 1S -0.11258 0.28496 -0.02397 -0.18930 0.13180 23 11 C 1S 0.18285 -0.03172 -0.03016 0.02889 0.00325 24 1PX 0.01833 -0.07429 0.12448 0.33398 0.19073 25 1PY -0.20723 -0.20367 -0.13130 -0.14363 0.28529 26 1PZ -0.04917 -0.09561 0.40366 -0.08689 -0.14673 27 12 H 1S 0.17119 0.04547 0.23894 0.07428 -0.22238 28 13 H 1S 0.16674 0.10987 -0.23923 0.06650 -0.01538 29 14 C 1S -0.17323 0.02715 0.03840 -0.04340 0.07717 30 1PX -0.06124 0.23292 0.13328 -0.13826 -0.26137 31 1PY -0.01270 -0.06374 -0.19622 -0.25602 -0.15463 32 1PZ 0.16250 -0.13191 0.34473 -0.21765 0.21759 33 15 H 1S -0.19269 0.14077 -0.18731 0.09243 -0.17455 34 16 H 1S -0.05460 0.10461 0.26551 -0.06994 0.03990 11 12 13 14 15 O O O O O Eigenvalues -- -0.49501 -0.47178 -0.46760 -0.42234 -0.41253 1 1 C 1S -0.03330 0.08840 -0.04002 -0.01748 0.00359 2 1PX -0.04128 -0.31230 0.27537 0.04726 0.32582 3 1PY 0.11848 -0.19077 -0.03571 0.40401 -0.04198 4 1PZ 0.36015 0.03827 0.28692 0.09493 -0.19109 5 2 H 1S 0.24245 0.06529 0.21547 0.05893 -0.14019 6 3 H 1S -0.08831 -0.23214 0.06545 0.16766 0.25571 7 4 C 1S 0.06944 0.00984 -0.09569 -0.00969 -0.01503 8 1PX -0.16866 0.00452 -0.24913 -0.04741 -0.23684 9 1PY -0.12759 -0.14981 0.28119 -0.19651 -0.03772 10 1PZ 0.17535 0.16895 -0.03503 0.06614 -0.12818 11 5 H 1S -0.10821 -0.15201 0.13900 -0.18838 -0.02462 12 6 C 1S -0.01520 -0.04666 -0.02748 0.00944 -0.02143 13 1PX 0.31879 -0.11619 -0.02215 0.06501 0.21738 14 1PY -0.02288 0.35266 0.18020 0.15352 0.05766 15 1PZ 0.13436 0.03545 0.06579 -0.14168 0.00145 16 7 H 1S -0.25496 0.16208 0.03728 0.04839 -0.16077 17 8 C 1S 0.02603 -0.08562 0.04482 0.02964 -0.00780 18 1PX -0.20479 -0.31084 0.30857 -0.04746 -0.29322 19 1PY 0.00655 -0.22649 -0.07261 -0.27009 0.03057 20 1PZ -0.06218 0.28233 0.24161 -0.13424 0.12458 21 9 H 1S -0.02480 0.16313 0.20537 -0.11408 0.09826 22 10 H 1S 0.15552 0.19154 -0.19890 0.18202 0.17125 23 11 C 1S -0.09191 -0.02699 0.05010 0.01000 0.01888 24 1PX -0.07779 0.11980 -0.10484 0.16875 0.35536 25 1PY -0.19831 -0.11996 0.31999 0.28042 0.05780 26 1PZ -0.32719 -0.08446 -0.18460 0.28463 -0.23871 27 12 H 1S -0.09654 0.02041 -0.26392 -0.00914 -0.13360 28 13 H 1S 0.24320 0.06755 0.07247 -0.32547 0.11071 29 14 C 1S -0.03692 0.04569 0.00649 0.00908 0.01938 30 1PX 0.29855 -0.21497 -0.10924 -0.17144 -0.31173 31 1PY -0.24031 0.24058 0.01890 -0.35577 -0.05632 32 1PZ -0.09117 -0.17580 -0.22852 -0.23194 0.27666 33 15 H 1S 0.10028 0.11680 0.15162 0.13196 -0.28482 34 16 H 1S 0.20526 -0.25747 -0.15151 -0.02802 -0.04384 16 17 18 19 20 O O V V V Eigenvalues -- -0.39637 -0.34447 0.05457 0.14381 0.15708 1 1 C 1S 0.01882 -0.01835 -0.00535 0.05378 -0.15860 2 1PX -0.15846 0.08856 0.01699 -0.35981 0.16444 3 1PY 0.19990 -0.04994 -0.02878 0.44104 0.25947 4 1PZ -0.21036 -0.11417 0.00389 0.00238 0.13612 5 2 H 1S -0.18396 -0.12766 0.09580 -0.02286 -0.01060 6 3 H 1S 0.04844 0.06818 -0.02579 0.04339 -0.16094 7 4 C 1S 0.01969 -0.01955 0.02129 -0.18394 0.07097 8 1PX 0.17629 -0.14919 0.13464 -0.34140 0.16879 9 1PY -0.14408 0.26904 -0.25617 0.16679 -0.01717 10 1PZ 0.21360 0.56409 -0.62426 -0.17363 -0.01637 11 5 H 1S -0.15887 0.03558 0.00727 -0.04934 -0.09730 12 6 C 1S -0.00799 0.03004 0.03168 -0.03227 -0.04686 13 1PX -0.16742 -0.04353 -0.09640 -0.07537 0.05864 14 1PY 0.24625 0.12272 0.18351 0.12445 0.14488 15 1PZ 0.04349 0.59253 0.65516 -0.05438 -0.00556 16 7 H 1S 0.21018 -0.06033 -0.00257 -0.18874 0.03861 17 8 C 1S -0.00968 0.00141 -0.03371 -0.06278 0.00057 18 1PX 0.17705 -0.03088 -0.02441 -0.24511 0.03076 19 1PY -0.20135 -0.01490 -0.01364 0.26630 0.13609 20 1PZ 0.15099 -0.25438 -0.01309 0.02821 -0.02878 21 9 H 1S 0.10973 -0.23207 -0.12720 0.00362 0.01802 22 10 H 1S -0.08480 0.09278 0.04474 -0.05032 0.13328 23 11 C 1S 0.01925 0.04671 0.03896 0.05609 0.19236 24 1PX -0.18461 -0.03269 -0.08223 -0.29942 0.39756 25 1PY 0.20403 0.06711 0.04975 0.14858 0.32294 26 1PZ -0.24181 0.08761 0.02741 0.08468 0.00397 27 12 H 1S -0.27317 0.02980 -0.01453 0.06484 0.09595 28 13 H 1S 0.15606 -0.06705 -0.01306 0.06090 0.09740 29 14 C 1S -0.00103 0.04855 -0.03589 0.12916 -0.08194 30 1PX 0.14472 -0.04790 -0.01087 -0.14290 0.41819 31 1PY -0.19316 0.10680 -0.08340 0.23756 0.46939 32 1PZ 0.26612 0.02669 -0.02931 0.11591 0.06891 33 15 H 1S -0.19469 -0.00700 0.00280 0.06041 -0.01718 34 16 H 1S 0.28588 -0.04778 0.02100 0.14240 -0.02890 21 22 23 24 25 V V V V V Eigenvalues -- 0.16279 0.17540 0.18699 0.20246 0.21046 1 1 C 1S 0.20884 0.18850 -0.14606 0.06298 0.00734 2 1PX -0.35350 -0.05641 0.15616 -0.12791 0.05461 3 1PY 0.11576 -0.32678 0.14245 -0.09423 0.04890 4 1PZ -0.15331 -0.22155 0.13236 0.12321 -0.17880 5 2 H 1S 0.02348 0.08888 -0.03202 -0.18635 0.18036 6 3 H 1S 0.01385 -0.01435 -0.04054 0.15326 -0.14303 7 4 C 1S -0.22839 -0.00758 0.03833 -0.06769 -0.17419 8 1PX -0.30119 0.00544 0.25755 0.05033 0.11934 9 1PY 0.14513 0.09180 0.07426 0.06375 0.13952 10 1PZ -0.16489 0.00671 -0.03803 -0.03291 0.02086 11 5 H 1S 0.03952 -0.09927 -0.17333 -0.02427 0.00775 12 6 C 1S 0.00192 -0.17718 -0.09609 -0.03445 0.05918 13 1PX -0.03420 -0.01192 0.14024 0.07515 0.25468 14 1PY 0.03540 0.39430 0.35108 0.14458 0.03163 15 1PZ 0.07569 -0.13015 -0.01328 -0.04808 -0.04241 16 7 H 1S -0.03294 -0.09311 0.06566 0.01809 0.14479 17 8 C 1S 0.19235 0.07945 0.17673 0.03731 -0.06440 18 1PX 0.38750 -0.08562 0.19899 0.16638 0.26186 19 1PY -0.20077 0.42089 0.16358 0.21861 0.19186 20 1PZ -0.17681 -0.20706 -0.34407 0.10043 0.33664 21 9 H 1S 0.06021 0.16358 0.24607 -0.16355 -0.32385 22 10 H 1S 0.06918 0.01179 0.00820 0.25385 0.45056 23 11 C 1S -0.12450 0.11764 -0.23978 -0.02691 -0.07547 24 1PX 0.43976 -0.03472 -0.09514 0.04136 -0.09171 25 1PY -0.22438 0.20995 -0.30793 -0.08659 -0.02703 26 1PZ -0.14556 -0.02629 -0.14223 0.34789 0.00411 27 12 H 1S -0.02014 0.12309 0.06993 -0.29673 0.03588 28 13 H 1S -0.05969 -0.06430 -0.11192 0.33275 0.03359 29 14 C 1S -0.07012 -0.22023 0.22089 -0.03274 0.00259 30 1PX 0.15582 0.16728 -0.30282 0.09644 -0.18158 31 1PY 0.03310 -0.29556 0.08629 -0.19281 0.05722 32 1PZ -0.06103 -0.22650 0.15381 0.30106 -0.23335 33 15 H 1S -0.07924 -0.10692 0.07143 0.33493 -0.20002 34 16 H 1S -0.00396 0.00675 0.00668 -0.30974 0.27242 26 27 28 29 30 V V V V V Eigenvalues -- 0.21481 0.22909 0.23174 0.23353 0.23821 1 1 C 1S -0.03210 0.27651 0.01191 -0.17556 0.26272 2 1PX -0.22270 0.08837 0.01748 -0.05894 0.04083 3 1PY -0.17500 0.10831 0.04487 0.05489 0.09044 4 1PZ 0.39572 0.01058 -0.10656 -0.32559 0.09250 5 2 H 1S -0.37742 -0.18468 0.07784 0.39863 -0.23416 6 3 H 1S 0.42050 -0.29220 -0.08602 0.02292 -0.19496 7 4 C 1S -0.09559 -0.27275 -0.38651 0.03256 -0.09591 8 1PX -0.00780 0.16387 0.10061 -0.15906 -0.06849 9 1PY -0.16327 0.09871 -0.19270 -0.01026 0.06038 10 1PZ 0.01604 -0.01941 0.08831 0.01175 -0.05874 11 5 H 1S 0.22507 0.10960 0.46168 -0.00332 0.00919 12 6 C 1S -0.12924 0.34396 0.11075 -0.25531 -0.26784 13 1PX 0.08860 0.13517 0.23585 0.14186 0.38132 14 1PY -0.02140 0.06633 0.02569 -0.17634 -0.03369 15 1PZ 0.03696 -0.02915 0.04340 0.07628 0.08587 16 7 H 1S 0.18826 -0.17808 0.09252 0.36675 0.49857 17 8 C 1S -0.08319 -0.10143 -0.26530 -0.05637 0.25819 18 1PX 0.08522 -0.02963 -0.07026 0.00733 -0.23740 19 1PY 0.08335 -0.06383 -0.05008 0.02219 0.02423 20 1PZ 0.03428 0.11637 -0.28448 0.00543 0.00695 21 9 H 1S 0.00805 -0.02838 0.41156 0.01566 -0.15313 22 10 H 1S 0.17130 0.05735 0.02513 0.04180 -0.31853 23 11 C 1S -0.05643 0.09195 -0.01967 -0.13054 0.07377 24 1PX -0.02961 -0.11968 0.00921 -0.05800 0.00105 25 1PY 0.15276 0.06552 0.04826 0.16464 -0.05299 26 1PZ -0.25339 -0.29842 0.23477 -0.17160 0.07715 27 12 H 1S 0.31702 0.17554 -0.10804 0.29269 -0.11178 28 13 H 1S -0.14719 -0.30737 0.20982 -0.01645 0.00777 29 14 C 1S -0.08862 0.09223 -0.10101 -0.00406 0.08675 30 1PX -0.01444 0.14696 -0.06098 0.06104 0.05892 31 1PY 0.05791 -0.18324 0.02872 -0.11591 -0.03566 32 1PZ -0.04802 0.19656 -0.01907 0.32011 -0.11118 33 15 H 1S 0.01576 0.10698 0.05583 0.26241 -0.14987 34 16 H 1S 0.12188 -0.31533 0.12462 -0.23824 -0.04498 31 32 33 34 V V V V Eigenvalues -- 0.24091 0.24125 0.24252 0.24778 1 1 C 1S -0.16733 -0.22616 -0.03712 -0.24961 2 1PX -0.09824 -0.26065 0.05573 -0.08109 3 1PY 0.04246 -0.11133 0.11224 -0.02660 4 1PZ -0.01091 0.01781 0.03372 -0.09409 5 2 H 1S 0.12179 0.13433 0.00781 0.23055 6 3 H 1S 0.14677 0.35663 -0.03792 0.17044 7 4 C 1S 0.01135 -0.11789 -0.01347 -0.22941 8 1PX -0.05844 0.27793 -0.09491 0.14157 9 1PY -0.07454 0.34576 -0.28165 -0.21371 10 1PZ 0.01555 -0.09231 0.07445 0.11786 11 5 H 1S 0.05602 -0.24391 0.25726 0.32939 12 6 C 1S -0.11245 0.30216 -0.10388 0.04983 13 1PX 0.01699 0.29270 -0.18867 0.03141 14 1PY -0.05746 0.00345 0.07731 0.28458 15 1PZ 0.00874 0.03699 -0.04190 -0.10485 16 7 H 1S 0.10323 0.01850 -0.10217 -0.12170 17 8 C 1S -0.19981 -0.04895 0.07311 0.41808 18 1PX 0.02807 -0.14165 0.09436 -0.12412 19 1PY 0.16044 -0.17326 0.07755 0.03627 20 1PZ -0.02688 -0.02667 0.00154 0.13393 21 9 H 1S 0.13740 0.05459 -0.05265 -0.34127 22 10 H 1S 0.20043 -0.13898 0.04170 -0.27443 23 11 C 1S 0.44915 -0.07280 -0.26986 0.08684 24 1PX -0.11421 0.00029 -0.06920 0.08583 25 1PY -0.26275 0.09947 0.06913 -0.09941 26 1PZ -0.04304 0.06622 0.07374 -0.09178 27 12 H 1S -0.39388 0.06883 0.18174 -0.05811 28 13 H 1S -0.40511 0.13429 0.24358 -0.12655 29 14 C 1S 0.21673 0.18720 0.45565 -0.06608 30 1PX 0.17867 0.13697 0.14014 -0.00104 31 1PY 0.04697 -0.01327 -0.10547 0.09729 32 1PZ -0.03394 -0.10684 -0.13169 0.09272 33 15 H 1S -0.19113 -0.24164 -0.41745 0.10318 34 16 H 1S -0.18619 -0.15476 -0.34717 0.03805 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09424 2 1PX 0.02804 1.04242 3 1PY 0.02063 0.03797 1.00503 4 1PZ 0.03539 -0.04658 -0.02172 1.10229 5 2 H 1S 0.52453 0.01144 -0.03021 0.83056 0.86202 6 3 H 1S 0.50841 0.66787 0.42106 -0.30531 0.01527 7 4 C 1S 0.21374 -0.39315 0.20562 -0.14758 -0.00755 8 1PX 0.33900 -0.48086 0.29730 -0.21811 -0.02296 9 1PY -0.20170 0.29798 -0.08521 0.13862 0.01928 10 1PZ 0.13835 -0.23357 0.14978 0.03403 0.01546 11 5 H 1S -0.02343 0.03226 -0.02254 0.01806 0.02856 12 6 C 1S -0.00351 0.01185 0.00304 -0.00509 -0.00225 13 1PX -0.01326 0.02679 -0.01630 0.01251 0.01637 14 1PY 0.00223 0.01691 0.00396 -0.01377 -0.02340 15 1PZ -0.00533 0.00649 -0.01237 -0.04122 -0.08530 16 7 H 1S 0.04590 -0.07773 0.04115 -0.02435 0.00012 17 8 C 1S -0.02910 0.01942 0.01157 0.01369 0.00369 18 1PX -0.01918 -0.00263 0.02520 0.01666 0.00571 19 1PY -0.00692 0.02599 -0.03592 0.00410 0.00536 20 1PZ 0.01030 -0.01469 -0.00748 -0.01395 0.00626 21 9 H 1S 0.00316 -0.00675 -0.00399 0.00722 0.02201 22 10 H 1S 0.00967 -0.00416 -0.00269 -0.00398 -0.00230 23 11 C 1S -0.00039 0.00962 0.00320 -0.00906 -0.00667 24 1PX -0.00205 0.01395 0.02322 0.00377 0.00641 25 1PY -0.00646 -0.00404 0.01754 0.00077 -0.00695 26 1PZ -0.00469 -0.00609 0.00376 0.00075 -0.00196 27 12 H 1S 0.01374 -0.00003 -0.02646 -0.01111 0.00445 28 13 H 1S 0.02403 0.00079 -0.04238 -0.01215 0.00291 29 14 C 1S 0.19741 -0.01209 -0.41023 -0.16373 0.00152 30 1PX -0.03682 0.09095 0.03890 0.01382 -0.00081 31 1PY 0.40156 0.00320 -0.62681 -0.28174 -0.00302 32 1PZ 0.16671 0.00622 -0.29697 -0.04831 -0.00995 33 15 H 1S 0.00177 -0.00476 0.00385 0.00750 0.05989 34 16 H 1S -0.00806 0.00700 0.00439 0.00275 -0.01260 6 7 8 9 10 6 3 H 1S 0.87643 7 4 C 1S -0.00641 1.12410 8 1PX 0.00267 0.02802 0.97248 9 1PY 0.00440 0.05743 0.01214 1.04069 10 1PZ -0.01101 -0.02179 -0.00798 -0.00292 1.01895 11 5 H 1S -0.01232 0.58555 0.08454 0.74161 -0.25805 12 6 C 1S 0.03255 0.32259 -0.44269 -0.24373 0.05325 13 1PX 0.03070 0.45525 -0.40480 -0.35431 -0.07433 14 1PY 0.02822 0.23497 -0.36175 0.03991 0.24110 15 1PZ 0.02537 -0.03928 -0.10324 0.30852 0.85904 16 7 H 1S 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6 C 1S -0.01963 1.09803 13 1PX -0.02207 -0.05638 1.04055 14 1PY -0.00679 0.03101 -0.02664 0.99987 15 1PZ 0.00223 -0.00649 0.01595 0.00070 1.01866 16 7 H 1S -0.01322 0.56342 -0.69122 0.33866 -0.23138 17 8 C 1S 0.04404 0.24444 -0.00020 -0.43009 0.12017 18 1PX 0.00592 0.03393 0.09540 -0.04521 -0.00220 19 1PY 0.07287 0.45866 -0.03432 -0.59755 0.24098 20 1PZ -0.02675 -0.17643 -0.00348 0.29684 0.07942 21 9 H 1S 0.00447 0.01946 -0.00816 -0.00175 0.06760 22 10 H 1S -0.01230 -0.00889 0.00135 0.00109 -0.01762 23 11 C 1S 0.00934 0.00201 -0.00729 0.00271 0.00291 24 1PX 0.00046 -0.00063 0.00994 -0.01113 0.01492 25 1PY 0.00792 -0.00551 0.00611 0.00934 -0.02112 26 1PZ 0.00232 0.00776 -0.00653 -0.00544 -0.00477 27 12 H 1S 0.00564 0.03461 -0.00116 -0.04906 0.01418 28 13 H 1S 0.00251 0.00242 -0.00215 0.00188 0.01595 29 14 C 1S 0.02153 -0.01767 -0.01370 0.02195 0.02949 30 1PX -0.00386 0.01732 0.00094 -0.02131 0.00290 31 1PY 0.04026 -0.00038 -0.01840 0.00620 0.06507 32 1PZ 0.01534 -0.00548 -0.00885 0.00727 0.01914 33 15 H 1S 0.00449 0.00286 0.00094 -0.00392 -0.00219 34 16 H 1S -0.00980 0.00607 0.00501 -0.00689 -0.01704 16 17 18 19 20 16 7 H 1S 0.86497 17 8 C 1S -0.01441 1.06990 18 1PX -0.00320 -0.03531 1.06078 19 1PY -0.01719 -0.03688 0.03328 1.00774 20 1PZ 0.01638 0.01093 0.03495 0.00473 1.13435 21 9 H 1S 0.02883 0.47431 0.01672 0.04217 0.85080 22 10 H 1S -0.01932 0.51679 -0.70672 -0.38113 -0.23775 23 11 C 1S 0.03032 0.20091 0.35399 -0.22341 -0.12567 24 1PX -0.04545 -0.32719 -0.40842 0.33742 0.17357 25 1PY 0.03658 0.27442 0.39304 -0.18526 -0.13892 26 1PZ 0.01598 0.11542 0.17172 -0.12538 0.01005 27 12 H 1S -0.00857 -0.00961 -0.00931 -0.00223 0.00073 28 13 H 1S 0.00151 -0.00103 -0.00160 0.00369 0.00723 29 14 C 1S 0.00743 -0.00075 -0.00904 -0.00733 -0.00819 30 1PX -0.00405 0.00747 0.02685 -0.01171 -0.00191 31 1PY 0.00033 -0.00624 0.01283 0.00597 -0.00683 32 1PZ 0.00287 -0.00194 -0.00033 0.00240 -0.00342 33 15 H 1S 0.00245 0.01491 0.02195 -0.01519 -0.00457 34 16 H 1S 0.00935 0.02381 0.03633 -0.02411 -0.01260 21 22 23 24 25 21 9 H 1S 0.85176 22 10 H 1S 0.02371 0.86450 23 11 C 1S 0.00378 -0.01148 1.08633 24 1PX -0.00284 0.00210 0.00159 0.97583 25 1PY 0.00492 -0.01326 -0.04348 0.00554 1.04043 26 1PZ -0.00858 -0.00036 -0.00871 0.02844 -0.01755 27 12 H 1S -0.02312 0.01028 0.51014 0.07293 -0.62191 28 13 H 1S 0.05768 -0.01486 0.50592 -0.16300 -0.31617 29 14 C 1S -0.00498 0.03496 0.20392 0.37002 0.24542 30 1PX -0.00242 -0.05298 -0.40056 -0.54150 -0.38223 31 1PY -0.01404 -0.02006 -0.18490 -0.32633 -0.10448 32 1PZ -0.00373 0.00767 0.04102 0.04940 0.03955 33 15 H 1S 0.00138 -0.00407 -0.00467 -0.00097 -0.00727 34 16 H 1S 0.00419 -0.00692 -0.00958 -0.00259 -0.01091 26 27 28 29 30 26 1PZ 1.13008 27 12 H 1S 0.56909 0.87832 28 13 H 1S -0.76998 0.01427 0.87315 29 14 C 1S -0.00833 -0.00577 -0.00820 1.08785 30 1PX 0.02115 0.00833 0.00823 0.03294 1.03060 31 1PY 0.02437 0.00237 -0.00611 -0.01830 -0.03371 32 1PZ 0.06456 -0.01022 0.00080 -0.01586 0.01102 33 15 H 1S 0.00485 0.04562 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.00901 32 1PZ 0.00000 1.12509 33 15 H 1S 0.00000 0.00000 0.87017 34 16 H 1S 0.00000 0.00000 0.00000 0.87798 Gross orbital populations: 1 1 1 C 1S 1.09424 2 1PX 1.04242 3 1PY 1.00503 4 1PZ 1.10229 5 2 H 1S 0.86202 6 3 H 1S 0.87643 7 4 C 1S 1.12410 8 1PX 0.97248 9 1PY 1.04069 10 1PZ 1.01895 11 5 H 1S 0.86543 12 6 C 1S 1.09803 13 1PX 1.04055 14 1PY 0.99987 15 1PZ 1.01866 16 7 H 1S 0.86497 17 8 C 1S 1.06990 18 1PX 1.06078 19 1PY 1.00774 20 1PZ 1.13435 21 9 H 1S 0.85176 22 10 H 1S 0.86450 23 11 C 1S 1.08633 24 1PX 0.97583 25 1PY 1.04043 26 1PZ 1.13008 27 12 H 1S 0.87832 28 13 H 1S 0.87315 29 14 C 1S 1.08785 30 1PX 1.03060 31 1PY 1.00901 32 1PZ 1.12509 33 15 H 1S 0.87017 34 16 H 1S 0.87798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243976 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862024 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.876432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156207 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865430 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157111 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864974 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.272768 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851756 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.232657 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878323 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.873149 0.000000 0.000000 0.000000 14 C 0.000000 4.252543 0.000000 0.000000 15 H 0.000000 0.000000 0.870172 0.000000 16 H 0.000000 0.000000 0.000000 0.877977 Mulliken charges: 1 1 C -0.243976 2 H 0.137976 3 H 0.123568 4 C -0.156207 5 H 0.134570 6 C -0.157111 7 H 0.135026 8 C -0.272768 9 H 0.148244 10 H 0.135501 11 C -0.232657 12 H 0.121677 13 H 0.126851 14 C -0.252543 15 H 0.129828 16 H 0.122023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017568 4 C -0.021638 6 C -0.022085 8 C 0.010976 11 C 0.015871 14 C -0.000692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1567 Y= -0.4371 Z= 0.2482 Tot= 0.5265 N-N= 1.464280840438D+02 E-N=-2.509190649557D+02 KE=-2.115584387857D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.076910 -1.103297 2 O -0.957735 -0.982358 3 O -0.934481 -0.956978 4 O -0.797812 -0.808552 5 O -0.756349 -0.773428 6 O -0.625843 -0.658653 7 O -0.616039 -0.613699 8 O -0.590746 -0.598026 9 O -0.515682 -0.484948 10 O -0.497966 -0.502238 11 O -0.495009 -0.501632 12 O -0.471781 -0.477121 13 O -0.467597 -0.477256 14 O -0.422340 -0.427218 15 O -0.412531 -0.422629 16 O -0.396367 -0.422290 17 O -0.344469 -0.367599 18 V 0.054575 -0.251881 19 V 0.143808 -0.192095 20 V 0.157082 -0.185971 21 V 0.162787 -0.185183 22 V 0.175397 -0.182071 23 V 0.186987 -0.187954 24 V 0.202458 -0.236902 25 V 0.210463 -0.222222 26 V 0.214807 -0.233233 27 V 0.229089 -0.221138 28 V 0.231742 -0.225849 29 V 0.233525 -0.216963 30 V 0.238206 -0.222258 31 V 0.240908 -0.233218 32 V 0.241246 -0.188557 33 V 0.242518 -0.225343 34 V 0.247776 -0.210147 Total kinetic energy from orbitals=-2.115584387857D+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 -0.014092602 0.024654268 -0.027262076 2 1 -0.006215405 0.009978033 -0.006872468 3 1 -0.000362617 -0.000263522 0.001821072 4 6 0.018265123 -0.023607505 0.030050572 5 1 0.001688962 -0.005326319 0.002869651 6 6 0.026417909 0.033478492 -0.032669411 7 1 0.001489345 0.006050634 -0.002139975 8 6 -0.021299083 -0.035230711 0.024961992 9 1 -0.007941817 -0.010467878 0.011600595 10 1 0.000396589 0.000811757 -0.002379363 11 6 0.001016206 -0.000108632 -0.001206268 12 1 -0.000162066 0.000323690 0.000204111 13 1 0.000094857 -0.000090329 0.000048191 14 6 0.000961112 0.000103714 0.001333685 15 1 0.000025381 0.000089206 -0.000128300 16 1 -0.000281896 -0.000394899 -0.000232008 ------------------------------------------------------------------- Cartesian Forces: Max 0.035230711 RMS 0.013798254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053315258 RMS 0.008299387 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00288 0.00670 0.01236 0.01493 0.02206 Eigenvalues --- 0.02770 0.02982 0.03535 0.04496 0.04761 Eigenvalues --- 0.05110 0.05754 0.05872 0.07834 0.08383 Eigenvalues --- 0.08635 0.08639 0.09814 0.10375 0.11961 Eigenvalues --- 0.12644 0.15942 0.15971 0.19599 0.20405 Eigenvalues --- 0.21908 0.24436 0.27111 0.27461 0.28483 Eigenvalues --- 0.32501 0.32501 0.32851 0.32851 0.33026 Eigenvalues --- 0.33026 0.33053 0.33053 0.35475 0.35475 Eigenvalues --- 0.38785 0.55228 RFO step: Lambda=-2.38913547D-02 EMin= 2.88258869D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05127986 RMS(Int)= 0.00142279 Iteration 2 RMS(Cart)= 0.00142003 RMS(Int)= 0.00047913 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00047913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09937 -0.00769 0.00000 -0.02203 -0.02203 2.07734 R2 2.09005 -0.00087 0.00000 -0.00246 -0.00246 2.08759 R3 2.98842 -0.04175 0.00000 -0.16394 -0.16407 2.82435 R4 2.91026 0.00019 0.00000 0.00035 0.00056 2.91082 R5 2.04911 -0.00410 0.00000 -0.01082 -0.01082 2.03829 R6 2.52779 -0.00037 0.00000 0.00083 0.00043 2.52823 R7 2.04911 0.00454 0.00000 0.01199 0.01199 2.06110 R8 2.70893 0.05332 0.00000 0.13279 0.13252 2.84146 R9 2.09937 0.01054 0.00000 0.03020 0.03020 2.12957 R10 2.09005 0.00030 0.00000 0.00086 0.00086 2.09091 R11 2.91026 -0.00145 0.00000 -0.00372 -0.00360 2.90666 R12 2.08959 -0.00005 0.00000 -0.00013 -0.00013 2.08946 R13 2.09313 -0.00005 0.00000 -0.00014 -0.00014 2.09299 R14 2.91158 0.00035 0.00000 -0.00166 -0.00126 2.91032 R15 2.09313 0.00012 0.00000 0.00034 0.00034 2.09348 R16 2.08959 0.00011 0.00000 0.00031 0.00031 2.08990 A1 1.85026 0.00232 0.00000 0.00995 0.00911 1.85936 A2 2.03446 -0.00863 0.00000 -0.08981 -0.08963 1.94484 A3 1.91131 0.00110 0.00000 0.01617 0.01705 1.92835 A4 1.87616 -0.00360 0.00000 0.00772 0.00653 1.88268 A5 1.91287 -0.00139 0.00000 0.01161 0.01101 1.92388 A6 1.87657 0.01001 0.00000 0.04722 0.04666 1.92322 A7 2.06727 -0.00769 0.00000 -0.03123 -0.03113 2.03615 A8 2.06189 0.00590 0.00000 0.01269 0.01168 2.07357 A9 2.15208 0.00194 0.00000 0.02101 0.02113 2.17322 A10 2.15208 -0.00189 0.00000 -0.02159 -0.02150 2.13059 A11 2.11794 -0.00584 0.00000 -0.00753 -0.00877 2.10917 A12 2.01094 0.00792 0.00000 0.03214 0.03226 2.04320 A13 1.74826 0.01118 0.00000 0.11230 0.11273 1.86099 A14 2.00610 0.00349 0.00000 -0.01463 -0.01627 1.98983 A15 2.01870 -0.01116 0.00000 -0.04456 -0.04543 1.97327 A16 1.85025 -0.00243 0.00000 -0.01353 -0.01406 1.83620 A17 1.91131 -0.00346 0.00000 -0.01933 -0.01854 1.89276 A18 1.91287 0.00314 0.00000 -0.00858 -0.00992 1.90295 A19 1.90172 -0.00465 0.00000 -0.00711 -0.00725 1.89447 A20 1.89401 0.00471 0.00000 0.00923 0.00924 1.90325 A21 2.00239 -0.00034 0.00000 -0.00713 -0.00690 1.99550 A22 1.84891 0.00001 0.00000 0.00127 0.00133 1.85024 A23 1.91367 0.00389 0.00000 0.01096 0.01088 1.92456 A24 1.89687 -0.00356 0.00000 -0.00659 -0.00664 1.89023 A25 2.00239 0.00228 0.00000 0.00302 0.00332 2.00571 A26 1.89401 -0.00526 0.00000 -0.00818 -0.00836 1.88565 A27 1.90172 0.00415 0.00000 0.00931 0.00933 1.91104 A28 1.89687 0.00311 0.00000 0.00626 0.00627 1.90314 A29 1.91367 -0.00475 0.00000 -0.01006 -0.01025 1.90343 A30 1.84891 0.00030 0.00000 -0.00065 -0.00058 1.84834 D1 1.76619 -0.00264 0.00000 -0.00120 -0.00072 1.76547 D2 -1.31085 -0.00521 0.00000 -0.04310 -0.04226 -1.35312 D3 -0.30637 0.00252 0.00000 0.03720 0.03678 -0.26959 D4 2.89978 -0.00005 0.00000 -0.00471 -0.00477 2.89501 D5 -2.36456 0.00078 0.00000 -0.00520 -0.00601 -2.37057 D6 0.84158 -0.00179 0.00000 -0.04711 -0.04755 0.79403 D7 1.41657 -0.00592 0.00000 -0.06747 -0.06753 1.34904 D8 -2.74170 -0.00429 0.00000 -0.06345 -0.06345 -2.80515 D9 -0.73611 -0.00454 0.00000 -0.06367 -0.06372 -0.79983 D10 -2.84379 -0.00329 0.00000 -0.03973 -0.03993 -2.88372 D11 -0.71887 -0.00165 0.00000 -0.03572 -0.03585 -0.75472 D12 1.28672 -0.00191 0.00000 -0.03593 -0.03612 1.25060 D13 -0.80952 -0.00273 0.00000 0.00184 0.00181 -0.80772 D14 1.31539 -0.00109 0.00000 0.00586 0.00589 1.32128 D15 -2.96221 -0.00135 0.00000 0.00564 0.00562 -2.95659 D16 3.07368 0.00132 0.00000 0.03110 0.03217 3.10585 D17 -0.14290 0.00472 0.00000 0.08340 0.08356 -0.05935 D18 0.00000 -0.00101 0.00000 -0.01091 -0.01080 -0.01079 D19 3.06661 0.00238 0.00000 0.04139 0.04059 3.10720 D20 1.47112 -0.00507 0.00000 -0.04108 -0.04179 1.42932 D21 -2.83796 -0.00003 0.00000 0.00269 0.00236 -2.83560 D22 -0.58061 -0.00297 0.00000 -0.06910 -0.06843 -0.64903 D23 -1.73974 -0.00228 0.00000 0.00519 0.00501 -1.73473 D24 0.23437 0.00276 0.00000 0.04896 0.04917 0.28354 D25 2.49172 -0.00018 0.00000 -0.02284 -0.02162 2.47010 D26 2.69456 0.00001 0.00000 0.02311 0.02277 2.71733 D27 -1.58303 0.00008 0.00000 0.02579 0.02541 -1.55763 D28 0.54188 -0.00123 0.00000 0.01934 0.01901 0.56089 D29 0.73611 -0.00522 0.00000 -0.07880 -0.07868 0.65743 D30 2.74170 -0.00516 0.00000 -0.07612 -0.07605 2.66565 D31 -1.41657 -0.00647 0.00000 -0.08257 -0.08244 -1.49901 D32 -1.28672 -0.00211 0.00000 -0.04667 -0.04642 -1.33314 D33 0.71887 -0.00204 0.00000 -0.04399 -0.04379 0.67508 D34 2.84378 -0.00335 0.00000 -0.05044 -0.05018 2.79360 D35 0.18082 -0.00783 0.00000 -0.03555 -0.03574 0.14508 D36 -1.94254 -0.00491 0.00000 -0.03170 -0.03188 -1.97442 D37 2.32709 -0.00441 0.00000 -0.02894 -0.02907 2.29801 D38 -1.96546 -0.00449 0.00000 -0.02957 -0.02964 -1.99510 D39 2.19438 -0.00157 0.00000 -0.02573 -0.02579 2.16859 D40 0.18082 -0.00107 0.00000 -0.02296 -0.02298 0.15784 D41 2.30417 -0.00463 0.00000 -0.03339 -0.03341 2.27075 D42 0.18082 -0.00171 0.00000 -0.02954 -0.02956 0.15126 D43 -1.83274 -0.00122 0.00000 -0.02678 -0.02675 -1.85949 Item Value Threshold Converged? Maximum Force 0.053315 0.000450 NO RMS Force 0.008299 0.000300 NO Maximum Displacement 0.192998 0.001800 NO RMS Displacement 0.051320 0.001200 NO Predicted change in Energy=-1.376214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395249 0.077043 0.393436 2 1 0 1.365536 0.057859 1.492149 3 1 0 2.460988 0.136424 0.108754 4 6 0 0.707159 1.287223 -0.150413 5 1 0 1.339189 2.100851 -0.469722 6 6 0 -0.630100 1.307011 -0.186104 7 1 0 -1.187214 2.174797 -0.541307 8 6 0 -1.430537 0.107375 0.239443 9 1 0 -1.494630 0.144851 1.363916 10 1 0 -2.479776 0.118658 -0.111592 11 6 0 -0.780042 -1.225919 -0.166820 12 1 0 -1.142159 -2.016417 0.516223 13 1 0 -1.135579 -1.508584 -1.176964 14 6 0 0.759719 -1.201099 -0.185444 15 1 0 1.110446 -1.315843 -1.229996 16 1 0 1.141745 -2.083374 0.361114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099282 0.000000 3 H 1.104704 1.766343 0.000000 4 C 1.494583 2.154718 2.113628 0.000000 5 H 2.200905 2.832569 2.334960 1.078615 0.000000 6 C 2.439411 2.891276 3.318440 1.337881 2.142130 7 H 3.455927 3.890104 4.229294 2.128200 2.528499 8 C 2.830141 3.064270 3.893828 2.472604 3.485433 9 H 3.049234 2.864361 4.149990 2.906214 3.901114 10 H 3.908017 4.166786 4.945707 3.394643 4.317620 11 C 2.596823 3.000629 3.526500 2.920261 3.956045 12 H 3.291821 3.397586 4.217040 3.844271 4.907247 13 H 3.374234 3.979131 4.158656 3.502289 4.433135 14 C 1.540339 2.183187 2.183996 2.489124 3.364442 15 H 2.157956 3.059771 2.392759 2.846769 3.507725 16 H 2.175479 2.431913 2.594531 3.436779 4.270481 6 7 8 9 10 6 C 0.000000 7 H 1.090687 0.000000 8 C 1.503634 2.223288 0.000000 9 H 2.121459 2.800904 1.126922 0.000000 10 H 2.199781 2.466390 1.106460 1.774351 0.000000 11 C 2.537438 3.445418 1.538138 2.175501 2.167956 12 H 3.435206 4.322809 2.161079 2.348170 2.596520 13 H 3.027356 3.738184 2.168993 3.052677 2.364275 14 C 2.867440 3.913293 2.586475 3.048637 3.498791 15 H 3.316409 4.235339 3.262115 3.955809 4.024713 16 H 3.864400 4.936642 3.380949 3.594589 4.264716 11 12 13 14 15 11 C 0.000000 12 H 1.105696 0.000000 13 H 1.107563 1.767715 0.000000 14 C 1.540074 2.184999 2.160975 0.000000 15 H 2.170800 2.935015 2.254903 1.107820 0.000000 16 H 2.169610 2.290144 2.807538 1.105929 1.766837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321989 -0.480685 0.350570 2 1 0 1.318253 -0.500549 1.449667 3 1 0 2.316503 -0.841875 0.032993 4 6 0 1.150841 0.909415 -0.171068 5 1 0 2.042844 1.412660 -0.509426 6 6 0 -0.071046 1.454286 -0.165247 7 1 0 -0.251317 2.475715 -0.502565 8 6 0 -1.266749 0.661133 0.284329 9 1 0 -1.279036 0.706556 1.410268 10 1 0 -2.236284 1.088842 -0.033981 11 6 0 -1.205524 -0.815304 -0.142582 12 1 0 -1.830123 -1.408111 0.550973 13 1 0 -1.672087 -0.922430 -1.141350 14 6 0 0.218446 -1.398168 -0.208951 15 1 0 0.465933 -1.628425 -1.263937 16 1 0 0.237562 -2.366441 0.325054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6670497 4.5549705 2.5849636 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5109104385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897306 0.000160 0.008062 0.441336 Ang= 52.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.449098817398E-03 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004138473 -0.003265669 -0.008675528 2 1 -0.001685182 0.001042189 0.003529597 3 1 0.003521730 -0.004364076 0.001705298 4 6 -0.007612281 0.000906922 0.006664874 5 1 -0.000080671 0.002966701 -0.000734299 6 6 -0.005762532 0.001364633 -0.007278348 7 1 -0.000143020 -0.002912328 0.000830406 8 6 0.002016878 0.002481098 0.011372972 9 1 -0.000680883 -0.000480390 -0.005614779 10 1 0.002493814 0.003893902 -0.001656547 11 6 0.001564540 0.001803389 -0.001444545 12 1 0.000828735 -0.000431287 -0.000135103 13 1 -0.000557784 0.000082188 0.000163362 14 6 0.001641175 -0.003215798 0.001364503 15 1 -0.000482852 -0.000228624 -0.000234353 16 1 0.000799860 0.000357149 0.000142491 ------------------------------------------------------------------- Cartesian Forces: Max 0.011372972 RMS 0.003489655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008043673 RMS 0.001937664 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.14D-02 DEPred=-1.38D-02 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D-01 1.1722D+00 Trust test= 8.30D-01 RLast= 3.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00656 0.01267 0.01500 0.02189 Eigenvalues --- 0.02790 0.02984 0.03557 0.04484 0.04743 Eigenvalues --- 0.05099 0.05666 0.06003 0.07887 0.08569 Eigenvalues --- 0.08669 0.09037 0.09885 0.10139 0.11579 Eigenvalues --- 0.12536 0.15993 0.16192 0.19318 0.20624 Eigenvalues --- 0.21886 0.26507 0.27068 0.27908 0.28539 Eigenvalues --- 0.32500 0.32851 0.32851 0.32912 0.33026 Eigenvalues --- 0.33053 0.33053 0.33289 0.35475 0.35565 Eigenvalues --- 0.42063 0.55210 RFO step: Lambda=-2.41333441D-03 EMin= 2.87652925D-03 Quartic linear search produced a step of -0.04628. Iteration 1 RMS(Cart)= 0.02022566 RMS(Int)= 0.00045136 Iteration 2 RMS(Cart)= 0.00041517 RMS(Int)= 0.00024961 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00024961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07734 0.00356 0.00102 0.00801 0.00903 2.08637 R2 2.08759 0.00272 0.00011 0.00751 0.00762 2.09521 R3 2.82435 0.00804 0.00759 0.01455 0.02208 2.84643 R4 2.91082 -0.00112 -0.00003 -0.00161 -0.00162 2.90920 R5 2.03829 0.00241 0.00050 0.00527 0.00577 2.04406 R6 2.52823 -0.00001 -0.00002 0.00004 -0.00008 2.52815 R7 2.06110 -0.00251 -0.00056 -0.00543 -0.00599 2.05511 R8 2.84146 -0.00589 -0.00613 -0.00108 -0.00724 2.83422 R9 2.12957 -0.00558 -0.00140 -0.01302 -0.01442 2.11516 R10 2.09091 -0.00180 -0.00004 -0.00504 -0.00508 2.08583 R11 2.90666 0.00273 0.00017 0.00652 0.00675 2.91341 R12 2.08946 -0.00005 0.00001 -0.00015 -0.00014 2.08932 R13 2.09299 0.00001 0.00001 0.00001 0.00002 2.09301 R14 2.91032 0.00035 0.00006 0.00100 0.00115 2.91147 R15 2.09348 0.00009 -0.00002 0.00030 0.00028 2.09376 R16 2.08990 0.00006 -0.00001 0.00021 0.00019 2.09010 A1 1.85936 -0.00018 -0.00042 -0.00491 -0.00495 1.85441 A2 1.94484 -0.00225 0.00415 -0.04267 -0.03836 1.90648 A3 1.92835 0.00034 -0.00079 -0.01570 -0.01675 1.91160 A4 1.88268 0.00445 -0.00030 0.05477 0.05454 1.93722 A5 1.92388 -0.00224 -0.00051 -0.00585 -0.00726 1.91662 A6 1.92322 -0.00007 -0.00216 0.01537 0.01243 1.93565 A7 2.03615 0.00085 0.00144 0.00151 0.00287 2.03902 A8 2.07357 0.00207 -0.00054 0.01417 0.01289 2.08646 A9 2.17322 -0.00290 -0.00098 -0.01467 -0.01572 2.15750 A10 2.13059 0.00282 0.00099 0.01254 0.01352 2.14411 A11 2.10917 -0.00221 0.00041 -0.01001 -0.01024 2.09893 A12 2.04320 -0.00059 -0.00149 -0.00168 -0.00319 2.04001 A13 1.86099 0.00102 -0.00522 0.03358 0.02841 1.88940 A14 1.98983 -0.00410 0.00075 -0.04717 -0.04630 1.94354 A15 1.97327 0.00093 0.00210 -0.00774 -0.00618 1.96708 A16 1.83620 0.00028 0.00065 0.00572 0.00659 1.84279 A17 1.89276 -0.00011 0.00086 0.01382 0.01447 1.90723 A18 1.90295 0.00205 0.00046 0.00642 0.00631 1.90927 A19 1.89447 -0.00025 0.00034 0.00236 0.00272 1.89719 A20 1.90325 -0.00106 -0.00043 -0.00438 -0.00482 1.89843 A21 1.99550 0.00261 0.00032 0.01082 0.01113 2.00663 A22 1.85024 0.00034 -0.00006 -0.00267 -0.00274 1.84750 A23 1.92456 -0.00146 -0.00050 -0.00803 -0.00851 1.91605 A24 1.89023 -0.00033 0.00031 0.00090 0.00116 1.89139 A25 2.00571 -0.00281 -0.00015 -0.00732 -0.00749 1.99822 A26 1.88565 0.00118 0.00039 0.00429 0.00467 1.89032 A27 1.91104 0.00032 -0.00043 -0.00266 -0.00308 1.90796 A28 1.90314 0.00030 -0.00029 -0.00183 -0.00215 1.90099 A29 1.90343 0.00159 0.00047 0.00699 0.00750 1.91092 A30 1.84834 -0.00042 0.00003 0.00112 0.00115 1.84949 D1 1.76547 0.00105 0.00003 0.01998 0.01985 1.78532 D2 -1.35312 0.00016 0.00196 -0.02601 -0.02447 -1.37759 D3 -0.26959 -0.00016 -0.00170 0.01680 0.01585 -0.25374 D4 2.89501 -0.00104 0.00022 -0.02919 -0.02847 2.86654 D5 -2.37057 -0.00013 0.00028 -0.01883 -0.01875 -2.38932 D6 0.79403 -0.00101 0.00220 -0.06483 -0.06307 0.73096 D7 1.34904 -0.00017 0.00313 -0.02571 -0.02258 1.32646 D8 -2.80515 -0.00079 0.00294 -0.02978 -0.02691 -2.83206 D9 -0.79983 -0.00048 0.00295 -0.02752 -0.02464 -0.82448 D10 -2.88372 -0.00156 0.00185 -0.04490 -0.04286 -2.92658 D11 -0.75472 -0.00218 0.00166 -0.04897 -0.04719 -0.80191 D12 1.25060 -0.00187 0.00167 -0.04671 -0.04492 1.20567 D13 -0.80772 0.00250 -0.00008 0.02870 0.02866 -0.77906 D14 1.32128 0.00187 -0.00027 0.02462 0.02433 1.34561 D15 -2.95659 0.00219 -0.00026 0.02688 0.02660 -2.92999 D16 3.10585 0.00127 -0.00149 0.04215 0.04032 -3.13702 D17 -0.05935 0.00224 -0.00387 0.08610 0.08218 0.02283 D18 -0.01079 0.00025 0.00050 -0.00800 -0.00747 -0.01827 D19 3.10720 0.00122 -0.00188 0.03594 0.03439 3.14158 D20 1.42932 0.00015 0.00193 -0.02032 -0.01809 1.41123 D21 -2.83560 -0.00109 -0.00011 -0.01762 -0.01805 -2.85365 D22 -0.64903 -0.00092 0.00317 -0.05479 -0.05135 -0.70038 D23 -1.73473 0.00112 -0.00023 0.02170 0.02156 -1.71317 D24 0.28354 -0.00012 -0.00228 0.02439 0.02160 0.30514 D25 2.47010 0.00005 0.00100 -0.01278 -0.01170 2.45840 D26 2.71733 0.00149 -0.00105 0.01533 0.01432 2.73166 D27 -1.55763 0.00119 -0.00118 0.01111 0.00997 -1.54766 D28 0.56089 0.00176 -0.00088 0.01638 0.01547 0.57637 D29 0.65743 -0.00027 0.00364 -0.03087 -0.02718 0.63025 D30 2.66565 -0.00056 0.00352 -0.03509 -0.03153 2.63412 D31 -1.49901 0.00000 0.00382 -0.02982 -0.02603 -1.52504 D32 -1.33314 -0.00161 0.00215 -0.04823 -0.04619 -1.37933 D33 0.67508 -0.00190 0.00203 -0.05245 -0.05054 0.62454 D34 2.79360 -0.00134 0.00232 -0.04718 -0.04504 2.74857 D35 0.14508 0.00001 0.00165 -0.00551 -0.00386 0.14122 D36 -1.97442 0.00018 0.00148 -0.00466 -0.00318 -1.97760 D37 2.29801 -0.00034 0.00135 -0.00881 -0.00746 2.29056 D38 -1.99510 -0.00042 0.00137 -0.01028 -0.00891 -2.00401 D39 2.16859 -0.00025 0.00119 -0.00944 -0.00823 2.16036 D40 0.15784 -0.00078 0.00106 -0.01358 -0.01251 0.14533 D41 2.27075 0.00015 0.00155 -0.00323 -0.00170 2.26906 D42 0.15126 0.00032 0.00137 -0.00238 -0.00102 0.15024 D43 -1.85949 -0.00020 0.00124 -0.00653 -0.00530 -1.86479 Item Value Threshold Converged? Maximum Force 0.008044 0.000450 NO RMS Force 0.001938 0.000300 NO Maximum Displacement 0.069546 0.001800 NO RMS Displacement 0.020152 0.001200 NO Predicted change in Energy=-1.297988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407155 0.070956 0.376059 2 1 0 1.355682 0.050814 1.478733 3 1 0 2.484637 0.099622 0.116232 4 6 0 0.696788 1.298400 -0.131485 5 1 0 1.317343 2.127924 -0.442630 6 6 0 -0.639272 1.306397 -0.200027 7 1 0 -1.206286 2.161117 -0.561477 8 6 0 -1.426439 0.112792 0.252832 9 1 0 -1.514243 0.153222 1.367942 10 1 0 -2.462044 0.146360 -0.127571 11 6 0 -0.773105 -1.221775 -0.158201 12 1 0 -1.125389 -2.014771 0.526964 13 1 0 -1.142131 -1.504557 -1.163472 14 6 0 0.767141 -1.208592 -0.192398 15 1 0 1.104237 -1.330152 -1.240818 16 1 0 1.155919 -2.086902 0.355988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104058 0.000000 3 H 1.108738 1.770122 0.000000 4 C 1.506267 2.140891 2.166757 0.000000 5 H 2.215724 2.829751 2.406016 1.081670 0.000000 6 C 2.458872 2.893884 3.363797 1.337840 2.135908 7 H 3.475316 3.896090 4.281584 2.133275 2.526644 8 C 2.836581 3.040867 3.913483 2.462003 3.474588 9 H 3.086286 2.873888 4.190548 2.906608 3.898140 10 H 3.902567 4.142991 4.952906 3.362355 4.278974 11 C 2.590391 2.971661 3.526228 2.917633 3.958706 12 H 3.284328 3.365742 4.203766 3.838097 4.906014 13 H 3.369163 3.954680 4.167070 3.507590 4.445621 14 C 1.539482 2.173744 2.180933 2.508718 3.390822 15 H 2.160824 3.060433 2.406521 2.882000 3.555392 16 H 2.172528 2.422868 2.569798 3.450899 4.292856 6 7 8 9 10 6 C 0.000000 7 H 1.087519 0.000000 8 C 1.499802 2.215220 0.000000 9 H 2.133990 2.801631 1.119292 0.000000 10 H 2.161813 2.413389 1.103772 1.770575 0.000000 11 C 2.532057 3.434273 1.541708 2.183808 2.173763 12 H 3.434383 4.316166 2.166173 2.357679 2.624034 13 H 3.013728 3.715330 2.168541 3.048731 2.353889 14 C 2.881532 3.922444 2.599246 3.081219 3.502533 15 H 3.327832 4.241342 3.273744 3.982772 4.017184 16 H 3.878962 4.946455 3.393798 3.629321 4.279129 11 12 13 14 15 11 C 0.000000 12 H 1.105621 0.000000 13 H 1.107572 1.765835 0.000000 14 C 1.540682 2.179238 2.162383 0.000000 15 H 2.169843 2.926601 2.254455 1.107969 0.000000 16 H 2.175769 2.288843 2.815833 1.106031 1.767805 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411802 -0.105650 0.335617 2 1 0 1.389803 -0.123011 1.439319 3 1 0 2.476502 -0.211247 0.044819 4 6 0 0.846570 1.202844 -0.151411 5 1 0 1.556995 1.949197 -0.480445 6 6 0 -0.479371 1.378335 -0.181394 7 1 0 -0.944952 2.298583 -0.526468 8 6 0 -1.396582 0.291144 0.294154 9 1 0 -1.446666 0.338386 1.411326 10 1 0 -2.430286 0.455459 -0.056230 11 6 0 -0.927631 -1.113302 -0.135353 12 1 0 -1.356725 -1.858309 0.559803 13 1 0 -1.357805 -1.344157 -1.129522 14 6 0 0.600516 -1.292995 -0.213958 15 1 0 0.889571 -1.452179 -1.271646 16 1 0 0.891735 -2.214975 0.323118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6121425 4.5837285 2.5748007 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3957658761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990211 -0.000012 -0.000313 -0.139575 Ang= -16.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.169509035217E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9999 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 -0.000690891 0.002161468 -0.003695861 2 1 -0.000064599 0.000552589 0.002726610 3 1 -0.001501086 -0.000098884 0.000316049 4 6 0.000592411 -0.004652813 0.000473877 5 1 0.000374735 0.001036764 0.000281262 6 6 -0.000135122 0.001245612 0.000188700 7 1 0.000285307 -0.001326599 0.000328497 8 6 0.000954811 -0.000401464 0.003713015 9 1 0.000604030 -0.000138226 -0.003604227 10 1 -0.000770495 0.000530142 -0.000722148 11 6 0.000285228 0.000927690 -0.000083441 12 1 0.000223992 -0.000092400 0.000139733 13 1 -0.000319291 0.000185109 0.000101652 14 6 0.000262470 -0.000138373 -0.000092546 15 1 -0.000266641 -0.000097660 -0.000015344 16 1 0.000165141 0.000307045 -0.000055827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004652813 RMS 0.001347022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003643137 RMS 0.000705376 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.25D-03 DEPred=-1.30D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4853D-01 6.7660D-01 Trust test= 9.60D-01 RLast= 2.26D-01 DXMaxT set to 6.77D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00638 0.01259 0.01523 0.02208 Eigenvalues --- 0.02792 0.02962 0.03534 0.04478 0.04731 Eigenvalues --- 0.05084 0.05749 0.05945 0.07880 0.08596 Eigenvalues --- 0.08682 0.09138 0.09950 0.10070 0.11333 Eigenvalues --- 0.12550 0.16004 0.16095 0.19090 0.20353 Eigenvalues --- 0.21869 0.26766 0.27119 0.28350 0.29635 Eigenvalues --- 0.32315 0.32505 0.32851 0.32852 0.33026 Eigenvalues --- 0.33052 0.33053 0.34351 0.35386 0.35485 Eigenvalues --- 0.41753 0.55249 RFO step: Lambda=-2.03128907D-04 EMin= 2.86872286D-03 Quartic linear search produced a step of 0.01511. Iteration 1 RMS(Cart)= 0.00541587 RMS(Int)= 0.00003114 Iteration 2 RMS(Cart)= 0.00002838 RMS(Int)= 0.00001489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08637 0.00272 0.00014 0.00914 0.00927 2.09564 R2 2.09521 -0.00154 0.00012 -0.00415 -0.00403 2.09118 R3 2.84643 -0.00335 0.00033 -0.01439 -0.01405 2.83239 R4 2.90920 -0.00038 -0.00002 -0.00151 -0.00154 2.90766 R5 2.04406 0.00093 0.00009 0.00308 0.00316 2.04722 R6 2.52815 -0.00070 0.00000 -0.00141 -0.00140 2.52675 R7 2.05511 -0.00130 -0.00009 -0.00416 -0.00425 2.05086 R8 2.83422 -0.00114 -0.00011 -0.00181 -0.00193 2.83229 R9 2.11516 -0.00364 -0.00022 -0.01245 -0.01266 2.10249 R10 2.08583 0.00099 -0.00008 0.00265 0.00257 2.08840 R11 2.91341 -0.00089 0.00010 -0.00225 -0.00215 2.91126 R12 2.08932 0.00008 0.00000 0.00024 0.00024 2.08956 R13 2.09301 -0.00003 0.00000 -0.00010 -0.00010 2.09290 R14 2.91147 -0.00042 0.00002 -0.00120 -0.00118 2.91028 R15 2.09376 -0.00006 0.00000 -0.00015 -0.00014 2.09361 R16 2.09010 -0.00021 0.00000 -0.00064 -0.00064 2.08946 A1 1.85441 -0.00001 -0.00007 -0.00038 -0.00044 1.85397 A2 1.90648 -0.00034 -0.00058 -0.00659 -0.00716 1.89932 A3 1.91160 0.00046 -0.00025 0.00465 0.00439 1.91599 A4 1.93722 -0.00012 0.00082 0.00375 0.00456 1.94179 A5 1.91662 -0.00021 -0.00011 -0.00204 -0.00217 1.91445 A6 1.93565 0.00021 0.00019 0.00059 0.00078 1.93643 A7 2.03902 -0.00009 0.00004 0.00112 0.00108 2.04010 A8 2.08646 0.00052 0.00019 0.00142 0.00157 2.08803 A9 2.15750 -0.00043 -0.00024 -0.00213 -0.00244 2.15505 A10 2.14411 0.00064 0.00020 0.00473 0.00493 2.14904 A11 2.09893 -0.00031 -0.00015 -0.00229 -0.00244 2.09649 A12 2.04001 -0.00033 -0.00005 -0.00245 -0.00251 2.03751 A13 1.88940 -0.00014 0.00043 0.00198 0.00241 1.89181 A14 1.94354 -0.00027 -0.00070 -0.00842 -0.00911 1.93443 A15 1.96708 -0.00001 -0.00009 -0.00118 -0.00128 1.96580 A16 1.84279 0.00019 0.00010 0.00420 0.00430 1.84709 A17 1.90723 -0.00002 0.00022 0.00013 0.00034 1.90757 A18 1.90927 0.00026 0.00010 0.00374 0.00380 1.91306 A19 1.89719 0.00004 0.00004 0.00066 0.00070 1.89788 A20 1.89843 -0.00011 -0.00007 -0.00215 -0.00222 1.89621 A21 2.00663 -0.00009 0.00017 0.00028 0.00045 2.00708 A22 1.84750 0.00002 -0.00004 0.00065 0.00061 1.84811 A23 1.91605 -0.00007 -0.00013 -0.00312 -0.00324 1.91281 A24 1.89139 0.00020 0.00002 0.00372 0.00373 1.89512 A25 1.99822 -0.00046 -0.00011 -0.00377 -0.00389 1.99434 A26 1.89032 0.00022 0.00007 0.00304 0.00310 1.89342 A27 1.90796 0.00005 -0.00005 -0.00158 -0.00162 1.90634 A28 1.90099 0.00002 -0.00003 -0.00124 -0.00127 1.89972 A29 1.91092 0.00026 0.00011 0.00305 0.00315 1.91408 A30 1.84949 -0.00006 0.00002 0.00085 0.00087 1.85035 D1 1.78532 -0.00049 0.00030 -0.01497 -0.01469 1.77063 D2 -1.37759 -0.00011 -0.00037 0.00518 0.00480 -1.37278 D3 -0.25374 -0.00020 0.00024 -0.01271 -0.01247 -0.26620 D4 2.86654 0.00018 -0.00043 0.00744 0.00703 2.87358 D5 -2.38932 0.00000 -0.00028 -0.01311 -0.01342 -2.40274 D6 0.73096 0.00037 -0.00095 0.00703 0.00608 0.73704 D7 1.32646 -0.00011 -0.00034 -0.01051 -0.01085 1.31561 D8 -2.83206 -0.00022 -0.00041 -0.01239 -0.01280 -2.84486 D9 -0.82448 -0.00015 -0.00037 -0.01057 -0.01095 -0.83542 D10 -2.92658 0.00003 -0.00065 -0.00945 -0.01010 -2.93667 D11 -0.80191 -0.00009 -0.00071 -0.01133 -0.01205 -0.81396 D12 1.20567 -0.00001 -0.00068 -0.00952 -0.01020 1.19547 D13 -0.77906 -0.00012 0.00043 -0.00571 -0.00529 -0.78434 D14 1.34561 -0.00023 0.00037 -0.00759 -0.00724 1.33837 D15 -2.92999 -0.00016 0.00040 -0.00578 -0.00539 -2.93538 D16 -3.13702 -0.00019 0.00061 -0.00340 -0.00280 -3.13982 D17 0.02283 -0.00019 0.00124 -0.00289 -0.00164 0.02119 D18 -0.01827 0.00022 -0.00011 0.01823 0.01810 -0.00017 D19 3.14158 0.00022 0.00052 0.01875 0.01926 -3.12234 D20 1.41123 -0.00014 -0.00027 0.00044 0.00017 1.41140 D21 -2.85365 -0.00014 -0.00027 0.00203 0.00174 -2.85192 D22 -0.70038 -0.00001 -0.00078 -0.00032 -0.00109 -0.70148 D23 -1.71317 -0.00015 0.00033 0.00086 0.00118 -1.71199 D24 0.30514 -0.00015 0.00033 0.00244 0.00274 0.30788 D25 2.45840 -0.00002 -0.00018 0.00009 -0.00008 2.45832 D26 2.73166 -0.00019 0.00022 -0.00324 -0.00303 2.72863 D27 -1.54766 -0.00019 0.00015 -0.00326 -0.00312 -1.55077 D28 0.57637 -0.00007 0.00023 0.00014 0.00036 0.57673 D29 0.63025 0.00001 -0.00041 -0.00506 -0.00547 0.62478 D30 2.63412 0.00000 -0.00048 -0.00509 -0.00556 2.62856 D31 -1.52504 0.00013 -0.00039 -0.00169 -0.00208 -1.52712 D32 -1.37933 -0.00035 -0.00070 -0.01221 -0.01292 -1.39225 D33 0.62454 -0.00036 -0.00076 -0.01224 -0.01301 0.61153 D34 2.74857 -0.00024 -0.00068 -0.00884 -0.00953 2.73903 D35 0.14122 -0.00010 -0.00006 0.00157 0.00150 0.14272 D36 -1.97760 -0.00009 -0.00005 0.00113 0.00107 -1.97652 D37 2.29056 -0.00017 -0.00011 -0.00086 -0.00099 2.28957 D38 -2.00401 -0.00005 -0.00013 0.00294 0.00280 -2.00121 D39 2.16036 -0.00004 -0.00012 0.00250 0.00237 2.16273 D40 0.14533 -0.00012 -0.00019 0.00051 0.00031 0.14564 D41 2.26906 -0.00015 -0.00003 0.00178 0.00176 2.27081 D42 0.15024 -0.00014 -0.00002 0.00135 0.00133 0.15157 D43 -1.86479 -0.00022 -0.00008 -0.00065 -0.00073 -1.86552 Item Value Threshold Converged? Maximum Force 0.003643 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.018516 0.001800 NO RMS Displacement 0.005425 0.001200 NO Predicted change in Energy=-1.022439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403911 0.071456 0.373056 2 1 0 1.345884 0.059353 1.480437 3 1 0 2.480930 0.096590 0.120131 4 6 0 0.697831 1.292092 -0.134885 5 1 0 1.318349 2.128465 -0.433336 6 6 0 -0.637549 1.303711 -0.201647 7 1 0 -1.206078 2.155320 -0.561296 8 6 0 -1.423816 0.112202 0.254906 9 1 0 -1.510145 0.152334 1.363416 10 1 0 -2.459007 0.153487 -0.129790 11 6 0 -0.771949 -1.221501 -0.156995 12 1 0 -1.119102 -2.014144 0.531393 13 1 0 -1.147858 -1.504594 -1.159564 14 6 0 0.767570 -1.208821 -0.195673 15 1 0 1.100196 -1.329946 -1.245490 16 1 0 1.160828 -2.085148 0.352008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108966 0.000000 3 H 1.106605 1.772047 0.000000 4 C 1.498834 2.132810 2.161874 0.000000 5 H 2.211080 2.818600 2.405502 1.083345 0.000000 6 C 2.452813 2.883026 3.359404 1.337098 2.135283 7 H 3.468075 3.882559 4.277469 2.133509 2.527810 8 C 2.830487 3.029184 3.907102 2.458752 3.472529 9 H 3.078811 2.859937 4.180616 2.901571 3.890217 10 H 3.896372 4.132661 4.946582 3.355901 4.273300 11 C 2.585934 2.967657 3.520707 2.911853 3.958280 12 H 3.277254 3.358010 4.193395 3.830975 4.902354 13 H 3.368143 3.954022 4.167675 3.503997 4.450697 14 C 1.538665 2.179921 2.177024 2.502623 3.390769 15 H 2.162374 3.069396 2.409637 2.875835 3.559185 16 H 2.170363 2.430326 2.560550 3.443426 4.289069 6 7 8 9 10 6 C 0.000000 7 H 1.085270 0.000000 8 C 1.498782 2.210865 0.000000 9 H 2.129909 2.794445 1.112591 0.000000 10 H 2.155432 2.400700 1.105131 1.769182 0.000000 11 C 2.529180 3.428534 1.540571 2.178074 2.176579 12 H 3.431822 4.311144 2.165790 2.353467 2.632704 13 H 3.010747 3.708947 2.165851 3.040081 2.351336 14 C 2.878751 3.917449 2.598132 3.077578 3.503001 15 H 3.323480 4.234867 3.271332 3.977113 4.014136 16 H 3.876217 4.941451 3.393842 3.628136 4.283319 11 12 13 14 15 11 C 0.000000 12 H 1.105747 0.000000 13 H 1.107518 1.766297 0.000000 14 C 1.540056 2.176396 2.164586 0.000000 15 H 2.168296 2.924162 2.256465 1.107893 0.000000 16 H 2.177291 2.288078 2.819916 1.105693 1.768051 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408386 -0.098095 0.334957 2 1 0 1.380024 -0.106251 1.443530 3 1 0 2.473062 -0.203171 0.052119 4 6 0 0.841958 1.200688 -0.153741 5 1 0 1.550939 1.956399 -0.469784 6 6 0 -0.483462 1.374531 -0.183289 7 1 0 -0.954114 2.289893 -0.527397 8 6 0 -1.395645 0.285980 0.295590 9 1 0 -1.445715 0.333105 1.406054 10 1 0 -2.428421 0.453740 -0.060145 11 6 0 -0.922225 -1.115805 -0.133629 12 1 0 -1.343856 -1.862419 0.564563 13 1 0 -1.357364 -1.348282 -1.125196 14 6 0 0.605772 -1.290007 -0.215177 15 1 0 0.892012 -1.447596 -1.273790 16 1 0 0.904727 -2.209168 0.321783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6241102 4.5962259 2.5827903 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5095234827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000390 0.000073 -0.001875 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178655544426E-02 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9999 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 0.000918683 -0.000697342 -0.000343579 2 1 0.000203015 -0.000268659 0.000825899 3 1 -0.000264382 0.000042876 0.000193427 4 6 0.000253145 0.000607119 -0.000305811 5 1 0.000084395 0.000491885 -0.000325823 6 6 -0.000357490 0.001387616 0.000175255 7 1 0.000044821 -0.000229283 -0.000088052 8 6 -0.000155319 -0.000356535 0.000683468 9 1 0.000120785 0.000061685 -0.000503350 10 1 -0.000601931 -0.000247495 -0.000276850 11 6 -0.000247104 -0.000306508 -0.000091912 12 1 -0.000049486 -0.000142117 0.000092364 13 1 -0.000020927 -0.000029852 0.000017217 14 6 0.000077343 -0.000332814 0.000009168 15 1 0.000000123 0.000011684 0.000025049 16 1 -0.000005671 0.000007742 -0.000086470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387616 RMS 0.000384396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472701 RMS 0.000284129 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.15D-05 DEPred=-1.02D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 1.1379D+00 1.8063D-01 Trust test= 8.95D-01 RLast= 6.02D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00283 0.00639 0.01297 0.01524 0.02177 Eigenvalues --- 0.02776 0.03084 0.03574 0.04504 0.04730 Eigenvalues --- 0.05090 0.05763 0.05901 0.07915 0.08559 Eigenvalues --- 0.08684 0.09169 0.10015 0.10078 0.11555 Eigenvalues --- 0.12543 0.15751 0.16037 0.19277 0.20096 Eigenvalues --- 0.21808 0.26753 0.27118 0.27806 0.28423 Eigenvalues --- 0.32117 0.32615 0.32851 0.32851 0.33048 Eigenvalues --- 0.33052 0.33135 0.34734 0.35404 0.36713 Eigenvalues --- 0.43030 0.56418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.27047298D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90545 0.09455 Iteration 1 RMS(Cart)= 0.00305226 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09564 0.00082 -0.00088 0.00397 0.00310 2.09874 R2 2.09118 -0.00030 0.00038 -0.00168 -0.00129 2.08989 R3 2.83239 0.00147 0.00133 0.00214 0.00346 2.83585 R4 2.90766 0.00049 0.00015 0.00097 0.00112 2.90878 R5 2.04722 0.00052 -0.00030 0.00187 0.00157 2.04879 R6 2.52675 0.00085 0.00013 0.00116 0.00129 2.52804 R7 2.05086 -0.00017 0.00040 -0.00121 -0.00081 2.05005 R8 2.83229 0.00106 0.00018 0.00229 0.00247 2.83476 R9 2.10249 -0.00051 0.00120 -0.00374 -0.00254 2.09995 R10 2.08840 0.00065 -0.00024 0.00231 0.00207 2.09047 R11 2.91126 0.00038 0.00020 0.00078 0.00098 2.91224 R12 2.08956 0.00017 -0.00002 0.00052 0.00050 2.09006 R13 2.09290 0.00000 0.00001 -0.00002 -0.00001 2.09289 R14 2.91028 0.00041 0.00011 0.00081 0.00092 2.91120 R15 2.09361 -0.00002 0.00001 -0.00010 -0.00008 2.09353 R16 2.08946 -0.00005 0.00006 -0.00027 -0.00020 2.08925 A1 1.85397 -0.00011 0.00004 -0.00170 -0.00166 1.85231 A2 1.89932 0.00024 0.00068 0.00118 0.00185 1.90117 A3 1.91599 -0.00017 -0.00041 0.00016 -0.00025 1.91573 A4 1.94179 -0.00004 -0.00043 0.00018 -0.00025 1.94154 A5 1.91445 0.00012 0.00021 -0.00001 0.00020 1.91465 A6 1.93643 -0.00005 -0.00007 0.00013 0.00005 1.93648 A7 2.04010 0.00035 -0.00010 0.00154 0.00144 2.04154 A8 2.08803 -0.00015 -0.00015 0.00042 0.00027 2.08830 A9 2.15505 -0.00020 0.00023 -0.00195 -0.00172 2.15333 A10 2.14904 0.00012 -0.00047 0.00096 0.00049 2.14953 A11 2.09649 -0.00012 0.00023 0.00011 0.00033 2.09682 A12 2.03751 0.00000 0.00024 -0.00098 -0.00074 2.03676 A13 1.89181 -0.00014 -0.00023 -0.00087 -0.00109 1.89072 A14 1.93443 0.00013 0.00086 -0.00001 0.00085 1.93528 A15 1.96580 0.00018 0.00012 0.00165 0.00177 1.96757 A16 1.84709 0.00008 -0.00041 0.00099 0.00059 1.84768 A17 1.90757 -0.00002 -0.00003 -0.00052 -0.00055 1.90702 A18 1.91306 -0.00024 -0.00036 -0.00129 -0.00164 1.91142 A19 1.89788 0.00006 -0.00007 0.00046 0.00039 1.89828 A20 1.89621 -0.00008 0.00021 -0.00085 -0.00064 1.89557 A21 2.00708 0.00004 -0.00004 0.00065 0.00060 2.00768 A22 1.84811 -0.00001 -0.00006 -0.00025 -0.00030 1.84780 A23 1.91281 -0.00006 0.00031 -0.00054 -0.00023 1.91258 A24 1.89512 0.00003 -0.00035 0.00045 0.00010 1.89522 A25 1.99434 0.00020 0.00037 0.00016 0.00052 1.99486 A26 1.89342 -0.00002 -0.00029 0.00024 -0.00005 1.89337 A27 1.90634 -0.00009 0.00015 -0.00015 0.00000 1.90634 A28 1.89972 -0.00009 0.00012 -0.00067 -0.00055 1.89917 A29 1.91408 -0.00003 -0.00030 0.00069 0.00039 1.91447 A30 1.85035 0.00001 -0.00008 -0.00031 -0.00039 1.84996 D1 1.77063 0.00005 0.00139 -0.00044 0.00096 1.77158 D2 -1.37278 -0.00004 -0.00045 -0.00224 -0.00269 -1.37548 D3 -0.26620 0.00007 0.00118 0.00082 0.00200 -0.26420 D4 2.87358 -0.00003 -0.00066 -0.00098 -0.00165 2.87193 D5 -2.40274 -0.00003 0.00127 0.00061 0.00188 -2.40085 D6 0.73704 -0.00013 -0.00057 -0.00119 -0.00177 0.73527 D7 1.31561 0.00014 0.00103 0.00018 0.00121 1.31682 D8 -2.84486 0.00015 0.00121 -0.00040 0.00081 -2.84404 D9 -0.83542 0.00010 0.00104 -0.00071 0.00032 -0.83510 D10 -2.93667 -0.00002 0.00095 -0.00179 -0.00083 -2.93751 D11 -0.81396 -0.00001 0.00114 -0.00237 -0.00123 -0.81519 D12 1.19547 -0.00006 0.00096 -0.00268 -0.00172 1.19376 D13 -0.78434 -0.00002 0.00050 -0.00147 -0.00097 -0.78531 D14 1.33837 -0.00001 0.00068 -0.00205 -0.00137 1.33701 D15 -2.93538 -0.00005 0.00051 -0.00237 -0.00186 -2.93724 D16 -3.13982 0.00015 0.00026 0.00556 0.00582 -3.13399 D17 0.02119 -0.00007 0.00015 -0.00056 -0.00040 0.02079 D18 -0.00017 0.00004 -0.00171 0.00363 0.00193 0.00176 D19 -3.12234 -0.00018 -0.00182 -0.00248 -0.00430 -3.12664 D20 1.41140 0.00014 -0.00002 0.00412 0.00410 1.41550 D21 -2.85192 0.00022 -0.00016 0.00480 0.00464 -2.84728 D22 -0.70148 0.00014 0.00010 0.00431 0.00442 -0.69706 D23 -1.71199 -0.00007 -0.00011 -0.00164 -0.00175 -1.71373 D24 0.30788 0.00002 -0.00026 -0.00095 -0.00121 0.30667 D25 2.45832 -0.00006 0.00001 -0.00144 -0.00143 2.45689 D26 2.72863 -0.00003 0.00029 -0.00625 -0.00596 2.72267 D27 -1.55077 -0.00005 0.00029 -0.00675 -0.00645 -1.55722 D28 0.57673 -0.00004 -0.00003 -0.00636 -0.00639 0.57034 D29 0.62478 0.00004 0.00052 -0.00587 -0.00535 0.61943 D30 2.62856 0.00002 0.00053 -0.00637 -0.00584 2.62272 D31 -1.52712 0.00003 0.00020 -0.00598 -0.00578 -1.53290 D32 -1.39225 0.00009 0.00122 -0.00605 -0.00482 -1.39708 D33 0.61153 0.00007 0.00123 -0.00655 -0.00531 0.60621 D34 2.73903 0.00008 0.00090 -0.00616 -0.00526 2.73378 D35 0.14272 0.00011 -0.00014 0.00522 0.00508 0.14780 D36 -1.97652 0.00006 -0.00010 0.00529 0.00519 -1.97133 D37 2.28957 0.00011 0.00009 0.00566 0.00575 2.29533 D38 -2.00121 0.00004 -0.00026 0.00457 0.00430 -1.99691 D39 2.16273 -0.00001 -0.00022 0.00464 0.00442 2.16715 D40 0.14564 0.00004 -0.00003 0.00501 0.00498 0.15062 D41 2.27081 0.00006 -0.00017 0.00490 0.00474 2.27555 D42 0.15157 0.00001 -0.00013 0.00498 0.00485 0.15642 D43 -1.86552 0.00006 0.00007 0.00534 0.00541 -1.86011 Item Value Threshold Converged? Maximum Force 0.001473 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.010535 0.001800 NO RMS Displacement 0.003052 0.001200 NO Predicted change in Energy=-1.319380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405526 0.070806 0.373526 2 1 0 1.350593 0.055939 1.482672 3 1 0 2.481586 0.096002 0.119520 4 6 0 0.698635 1.293998 -0.132545 5 1 0 1.318517 2.131247 -0.432873 6 6 0 -0.637401 1.306010 -0.199811 7 1 0 -1.205643 2.155979 -0.562485 8 6 0 -1.425139 0.112637 0.253612 9 1 0 -1.514920 0.153162 1.360484 10 1 0 -2.459966 0.152250 -0.135365 11 6 0 -0.772274 -1.222186 -0.155018 12 1 0 -1.117718 -2.013479 0.536203 13 1 0 -1.149870 -1.508437 -1.156048 14 6 0 0.767655 -1.208896 -0.196386 15 1 0 1.097882 -1.327972 -1.247147 16 1 0 1.162531 -2.086204 0.348333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110605 0.000000 3 H 1.105920 1.771704 0.000000 4 C 1.500667 2.136999 2.162787 0.000000 5 H 2.214332 2.824402 2.408338 1.084175 0.000000 6 C 2.455198 2.888866 3.360680 1.337782 2.135638 7 H 3.470198 3.889368 4.278353 2.134043 2.527607 8 C 2.833513 3.036197 3.909061 2.460721 3.474723 9 H 3.083808 2.869764 4.185131 2.903527 3.893240 10 H 3.899696 4.140975 4.948441 3.358624 4.275731 11 C 2.587277 2.970218 3.521448 2.914664 3.961581 12 H 3.276808 3.357209 4.192675 3.832202 4.904396 13 H 3.371002 3.957579 4.169985 3.509726 4.456817 14 C 1.539259 2.181481 2.177180 2.504659 3.393512 15 H 2.162824 3.070991 2.410419 2.876885 3.560606 16 H 2.170801 2.431228 2.560133 3.445608 4.292028 6 7 8 9 10 6 C 0.000000 7 H 1.084841 0.000000 8 C 1.500088 2.211208 0.000000 9 H 2.129230 2.793697 1.111247 0.000000 10 H 2.158022 2.402225 1.106227 1.769372 0.000000 11 C 2.532188 3.430137 1.541091 2.177120 2.176641 12 H 3.433865 4.312682 2.166733 2.351922 2.634960 13 H 3.016310 3.712597 2.165824 3.037615 2.348622 14 C 2.880789 3.917948 2.599479 3.080453 3.503424 15 H 3.323550 4.232365 3.270056 3.977466 4.010661 16 H 3.879089 4.943072 3.397044 3.634275 4.285688 11 12 13 14 15 11 C 0.000000 12 H 1.106011 0.000000 13 H 1.107511 1.766299 0.000000 14 C 1.540542 2.176849 2.165081 0.000000 15 H 2.168277 2.925601 2.256824 1.107848 0.000000 16 H 2.177926 2.289131 2.818541 1.105584 1.767669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409446 -0.105077 0.334427 2 1 0 1.384188 -0.116151 1.444689 3 1 0 2.472610 -0.214401 0.050193 4 6 0 0.847808 1.198629 -0.152313 5 1 0 1.559233 1.952322 -0.470520 6 6 0 -0.477506 1.378428 -0.181925 7 1 0 -0.944485 2.294046 -0.528992 8 6 0 -1.395812 0.292051 0.294271 9 1 0 -1.448737 0.340311 1.403207 10 1 0 -2.427970 0.462362 -0.065426 11 6 0 -0.927402 -1.112967 -0.131733 12 1 0 -1.349944 -1.856648 0.569450 13 1 0 -1.365853 -1.346656 -1.121546 14 6 0 0.600243 -1.292940 -0.216473 15 1 0 0.883329 -1.449472 -1.276043 16 1 0 0.896966 -2.214449 0.317468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6186157 4.5900532 2.5784528 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4539827739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000108 -0.000121 0.002129 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.179987331481E-02 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 0.9999 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 -0.000079006 0.000001887 -0.000014491 2 1 0.000021474 -0.000099875 -0.000116931 3 1 -0.000053201 0.000087789 0.000052645 4 6 -0.000143822 -0.000261987 -0.000092378 5 1 -0.000051177 0.000015128 0.000002075 6 6 0.000310187 0.000120190 0.000063589 7 1 -0.000000048 -0.000035378 0.000063531 8 6 0.000108014 -0.000055125 -0.000015620 9 1 0.000009582 0.000090617 0.000091089 10 1 -0.000022233 -0.000080895 -0.000118031 11 6 0.000011996 -0.000013523 -0.000039063 12 1 -0.000002701 0.000035381 0.000039804 13 1 0.000046427 -0.000044584 0.000023906 14 6 -0.000122620 0.000162972 0.000077127 15 1 0.000018763 0.000057999 0.000015229 16 1 -0.000051635 0.000019404 -0.000032481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310187 RMS 0.000089220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300115 RMS 0.000060760 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.33D-05 DEPred=-1.32D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 1.1379D+00 8.1833D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00253 0.00633 0.01287 0.01507 0.02217 Eigenvalues --- 0.02813 0.03061 0.03592 0.04505 0.04730 Eigenvalues --- 0.05083 0.05713 0.05852 0.08040 0.08565 Eigenvalues --- 0.08694 0.09165 0.10025 0.10089 0.11467 Eigenvalues --- 0.12545 0.15365 0.16036 0.19311 0.20095 Eigenvalues --- 0.21774 0.26810 0.26925 0.28365 0.29090 Eigenvalues --- 0.32233 0.32640 0.32851 0.32869 0.33031 Eigenvalues --- 0.33053 0.33092 0.34969 0.35382 0.38468 Eigenvalues --- 0.43948 0.60244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.10924583D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01467 -0.00986 -0.00481 Iteration 1 RMS(Cart)= 0.00228229 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09874 -0.00012 0.00009 -0.00002 0.00007 2.09881 R2 2.08989 -0.00006 -0.00004 -0.00030 -0.00034 2.08955 R3 2.83585 -0.00017 -0.00002 -0.00024 -0.00025 2.83560 R4 2.90878 -0.00017 0.00001 -0.00065 -0.00064 2.90814 R5 2.04879 -0.00002 0.00004 0.00012 0.00016 2.04896 R6 2.52804 -0.00030 0.00001 -0.00040 -0.00039 2.52766 R7 2.05005 -0.00005 -0.00003 -0.00024 -0.00027 2.04978 R8 2.83476 -0.00001 0.00003 0.00013 0.00015 2.83491 R9 2.09995 0.00009 -0.00010 -0.00001 -0.00011 2.09985 R10 2.09047 0.00006 0.00004 0.00038 0.00042 2.09089 R11 2.91224 -0.00010 0.00000 -0.00004 -0.00004 2.91221 R12 2.09006 0.00000 0.00001 0.00005 0.00006 2.09012 R13 2.09289 -0.00003 0.00000 -0.00008 -0.00008 2.09281 R14 2.91120 -0.00016 0.00001 -0.00045 -0.00045 2.91076 R15 2.09353 -0.00002 0.00000 -0.00005 -0.00006 2.09347 R16 2.08925 -0.00005 -0.00001 -0.00017 -0.00018 2.08907 A1 1.85231 -0.00002 -0.00003 -0.00035 -0.00037 1.85194 A2 1.90117 0.00008 -0.00001 0.00115 0.00114 1.90232 A3 1.91573 -0.00008 0.00002 -0.00072 -0.00070 1.91503 A4 1.94154 -0.00006 0.00002 -0.00040 -0.00038 1.94116 A5 1.91465 0.00009 -0.00001 0.00095 0.00094 1.91559 A6 1.93648 -0.00002 0.00000 -0.00062 -0.00062 1.93586 A7 2.04154 0.00003 0.00003 0.00046 0.00049 2.04203 A8 2.08830 0.00004 0.00001 0.00010 0.00011 2.08841 A9 2.15333 -0.00007 -0.00004 -0.00057 -0.00060 2.15273 A10 2.14953 0.00004 0.00003 0.00024 0.00027 2.14980 A11 2.09682 -0.00001 -0.00001 0.00010 0.00009 2.09691 A12 2.03676 -0.00002 -0.00002 -0.00033 -0.00035 2.03641 A13 1.89072 -0.00007 0.00000 -0.00091 -0.00092 1.88980 A14 1.93528 0.00004 -0.00003 0.00018 0.00015 1.93542 A15 1.96757 0.00002 0.00002 0.00072 0.00074 1.96831 A16 1.84768 0.00004 0.00003 0.00058 0.00061 1.84829 A17 1.90702 0.00006 -0.00001 0.00044 0.00043 1.90745 A18 1.91142 -0.00009 -0.00001 -0.00100 -0.00100 1.91042 A19 1.89828 0.00002 0.00001 -0.00026 -0.00025 1.89803 A20 1.89557 0.00005 -0.00002 0.00049 0.00047 1.89604 A21 2.00768 -0.00009 0.00001 -0.00009 -0.00008 2.00759 A22 1.84780 -0.00001 0.00000 0.00010 0.00009 1.84790 A23 1.91258 0.00004 -0.00002 0.00002 0.00000 1.91257 A24 1.89522 -0.00001 0.00002 -0.00023 -0.00021 1.89501 A25 1.99486 0.00006 -0.00001 0.00003 0.00001 1.99487 A26 1.89337 -0.00004 0.00001 -0.00031 -0.00029 1.89308 A27 1.90634 -0.00001 -0.00001 0.00016 0.00015 1.90649 A28 1.89917 0.00000 -0.00001 0.00027 0.00026 1.89943 A29 1.91447 -0.00004 0.00002 -0.00031 -0.00028 1.91419 A30 1.84996 0.00002 0.00000 0.00017 0.00017 1.85013 D1 1.77158 0.00002 -0.00006 0.00100 0.00095 1.77253 D2 -1.37548 0.00005 -0.00002 0.00111 0.00109 -1.37438 D3 -0.26420 0.00003 -0.00003 0.00096 0.00093 -0.26327 D4 2.87193 0.00006 0.00001 0.00107 0.00108 2.87301 D5 -2.40085 -0.00003 -0.00004 0.00046 0.00043 -2.40042 D6 0.73527 0.00000 0.00000 0.00057 0.00058 0.73585 D7 1.31682 0.00002 -0.00003 -0.00255 -0.00259 1.31424 D8 -2.84404 0.00003 -0.00005 -0.00241 -0.00246 -2.84650 D9 -0.83510 0.00003 -0.00005 -0.00229 -0.00234 -0.83744 D10 -2.93751 0.00000 -0.00006 -0.00284 -0.00290 -2.94041 D11 -0.81519 0.00002 -0.00008 -0.00269 -0.00277 -0.81796 D12 1.19376 0.00002 -0.00007 -0.00258 -0.00265 1.19110 D13 -0.78531 -0.00002 -0.00004 -0.00311 -0.00315 -0.78847 D14 1.33701 0.00000 -0.00005 -0.00297 -0.00302 1.33398 D15 -2.93724 -0.00001 -0.00005 -0.00285 -0.00291 -2.94014 D16 -3.13399 -0.00001 0.00007 0.00041 0.00049 -3.13351 D17 0.02079 -0.00001 -0.00001 -0.00023 -0.00024 0.02054 D18 0.00176 0.00002 0.00012 0.00053 0.00065 0.00241 D19 -3.12664 0.00002 0.00003 -0.00011 -0.00008 -3.12672 D20 1.41550 0.00004 0.00006 0.00230 0.00236 1.41786 D21 -2.84728 0.00007 0.00008 0.00257 0.00264 -2.84464 D22 -0.69706 -0.00001 0.00006 0.00192 0.00198 -0.69508 D23 -1.71373 0.00004 -0.00002 0.00170 0.00168 -1.71206 D24 0.30667 0.00007 0.00000 0.00196 0.00196 0.30863 D25 2.45689 -0.00001 -0.00002 0.00131 0.00129 2.45818 D26 2.72267 -0.00002 -0.00010 -0.00453 -0.00463 2.71803 D27 -1.55722 0.00001 -0.00011 -0.00429 -0.00440 -1.56163 D28 0.57034 -0.00003 -0.00009 -0.00428 -0.00438 0.56596 D29 0.61943 0.00001 -0.00010 -0.00415 -0.00425 0.61517 D30 2.62272 0.00004 -0.00011 -0.00391 -0.00402 2.61870 D31 -1.53290 0.00001 -0.00009 -0.00390 -0.00400 -1.53690 D32 -1.39708 -0.00002 -0.00013 -0.00453 -0.00467 -1.40174 D33 0.60621 0.00001 -0.00014 -0.00430 -0.00444 0.60178 D34 2.73378 -0.00002 -0.00012 -0.00429 -0.00441 2.72937 D35 0.14780 0.00002 0.00008 0.00491 0.00499 0.15278 D36 -1.97133 0.00003 0.00008 0.00508 0.00516 -1.96617 D37 2.29533 0.00002 0.00008 0.00490 0.00498 2.30030 D38 -1.99691 0.00003 0.00008 0.00530 0.00538 -1.99153 D39 2.16715 0.00004 0.00008 0.00548 0.00556 2.17271 D40 0.15062 0.00003 0.00007 0.00529 0.00537 0.15599 D41 2.27555 0.00003 0.00008 0.00531 0.00538 2.28093 D42 0.15642 0.00003 0.00008 0.00548 0.00556 0.16198 D43 -1.86011 0.00003 0.00008 0.00530 0.00537 -1.85474 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008695 0.001800 NO RMS Displacement 0.002282 0.001200 NO Predicted change in Energy=-1.469692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405436 0.070325 0.373863 2 1 0 1.349818 0.053422 1.482982 3 1 0 2.481567 0.096237 0.121012 4 6 0 0.699057 1.293745 -0.131978 5 1 0 1.318839 2.131341 -0.431849 6 6 0 -0.636747 1.306235 -0.199704 7 1 0 -1.204723 2.156101 -0.562610 8 6 0 -1.425197 0.112857 0.252740 9 1 0 -1.516961 0.154949 1.359335 10 1 0 -2.459307 0.151627 -0.138852 11 6 0 -0.772141 -1.222583 -0.153491 12 1 0 -1.115707 -2.012042 0.540804 13 1 0 -1.151080 -1.512227 -1.152989 14 6 0 0.767464 -1.208192 -0.197678 15 1 0 1.096083 -1.324437 -1.249229 16 1 0 1.163595 -2.086503 0.344317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110642 0.000000 3 H 1.105740 1.771341 0.000000 4 C 1.500534 2.137752 2.162260 0.000000 5 H 2.214601 2.825824 2.408161 1.084260 0.000000 6 C 2.454987 2.889188 3.360183 1.337578 2.135183 7 H 3.469924 3.889908 4.277746 2.133889 2.527069 8 C 2.833542 3.036072 3.909019 2.460682 3.474575 9 H 3.085243 2.871240 4.186301 2.903723 3.893100 10 H 3.899452 4.141186 4.948013 3.358533 4.275454 11 C 2.586804 2.967986 3.521541 2.914925 3.962131 12 H 3.274185 3.351515 4.190638 3.830696 4.903131 13 H 3.372169 3.956525 4.172093 3.512684 4.460508 14 C 1.538920 2.180694 2.177440 2.503734 3.392835 15 H 2.162287 3.070481 2.411522 2.874153 3.558108 16 H 2.170545 2.431155 2.559544 3.445101 4.291473 6 7 8 9 10 6 C 0.000000 7 H 1.084699 0.000000 8 C 1.500170 2.210939 0.000000 9 H 2.128577 2.792127 1.111191 0.000000 10 H 2.158367 2.402388 1.106450 1.769912 0.000000 11 C 2.532861 3.430745 1.541073 2.177382 2.176050 12 H 3.433470 4.312640 2.166555 2.350924 2.636030 13 H 3.019440 3.715919 2.166128 3.037287 2.346985 14 C 2.879957 3.916780 2.599194 3.082376 3.502087 15 H 3.320336 4.228392 3.267809 3.977586 4.006557 16 H 3.879157 4.942786 3.398148 3.638646 4.285801 11 12 13 14 15 11 C 0.000000 12 H 1.106043 0.000000 13 H 1.107468 1.766353 0.000000 14 C 1.540306 2.176664 2.164686 0.000000 15 H 2.168242 2.927292 2.257049 1.107819 0.000000 16 H 2.177440 2.288967 2.815926 1.105490 1.767680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408548 -0.113940 0.334761 2 1 0 1.382251 -0.126801 1.445017 3 1 0 2.471245 -0.228905 0.051705 4 6 0 0.855251 1.193253 -0.151765 5 1 0 1.571127 1.943050 -0.469488 6 6 0 -0.468686 1.381400 -0.181874 7 1 0 -0.929942 2.299654 -0.529184 8 6 0 -1.394200 0.300608 0.293332 9 1 0 -1.448631 0.350989 1.402045 10 1 0 -2.424789 0.476153 -0.069023 11 6 0 -0.933992 -1.107819 -0.130281 12 1 0 -1.358793 -1.847411 0.573906 13 1 0 -1.375541 -1.342072 -1.118535 14 6 0 0.592298 -1.295758 -0.217794 15 1 0 0.873226 -1.450946 -1.278104 16 1 0 0.884541 -2.220176 0.313389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6199800 4.5902030 2.5787868 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4607888965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000027 0.000018 0.003022 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.180216118403E-02 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 0.9999 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 -0.000037395 0.000082975 0.000130201 2 1 0.000002380 0.000007169 -0.000118519 3 1 0.000039699 0.000026958 0.000009956 4 6 0.000044071 -0.000077363 -0.000028049 5 1 -0.000013882 -0.000031776 0.000019804 6 6 0.000024921 -0.000039042 -0.000023576 7 1 -0.000031065 0.000045421 0.000053749 8 6 -0.000010513 -0.000011219 -0.000106495 9 1 -0.000034470 0.000027265 0.000111077 10 1 0.000056188 -0.000008015 -0.000039309 11 6 -0.000027035 -0.000000918 0.000027290 12 1 -0.000007967 0.000026291 0.000029016 13 1 0.000006511 -0.000033604 0.000018289 14 6 -0.000021564 0.000007480 -0.000033292 15 1 0.000013633 0.000021439 -0.000030212 16 1 -0.000003511 -0.000043061 -0.000019931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130201 RMS 0.000045942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118585 RMS 0.000026249 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.29D-06 DEPred=-1.47D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.1379D+00 6.9259D-02 Trust test= 1.56D+00 RLast= 2.31D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00625 0.01308 0.01454 0.02203 Eigenvalues --- 0.02823 0.03073 0.03597 0.04506 0.04731 Eigenvalues --- 0.05098 0.05760 0.05868 0.07887 0.08569 Eigenvalues --- 0.08716 0.09291 0.10034 0.10102 0.11962 Eigenvalues --- 0.12571 0.15813 0.16225 0.19529 0.20114 Eigenvalues --- 0.21849 0.26879 0.28316 0.28692 0.31183 Eigenvalues --- 0.32398 0.32803 0.32853 0.32876 0.33048 Eigenvalues --- 0.33081 0.34351 0.35296 0.36674 0.38055 Eigenvalues --- 0.44224 0.64603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.89684131D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.24481 -1.17502 -0.06329 -0.00651 Iteration 1 RMS(Cart)= 0.00801464 RMS(Int)= 0.00003699 Iteration 2 RMS(Cart)= 0.00004454 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09881 -0.00012 0.00036 -0.00016 0.00020 2.09901 R2 2.08955 0.00004 -0.00054 -0.00002 -0.00056 2.08899 R3 2.83560 -0.00009 -0.00016 -0.00033 -0.00049 2.83511 R4 2.90814 0.00005 -0.00073 0.00024 -0.00049 2.90765 R5 2.04896 -0.00004 0.00033 0.00008 0.00041 2.04936 R6 2.52766 0.00000 -0.00040 0.00016 -0.00024 2.52742 R7 2.04978 0.00003 -0.00042 -0.00002 -0.00044 2.04934 R8 2.83491 -0.00002 0.00035 0.00013 0.00049 2.83540 R9 2.09985 0.00011 -0.00039 0.00014 -0.00025 2.09960 R10 2.09089 -0.00004 0.00068 0.00011 0.00079 2.09168 R11 2.91221 -0.00002 0.00001 0.00018 0.00019 2.91239 R12 2.09012 0.00000 0.00011 0.00009 0.00020 2.09032 R13 2.09281 -0.00001 -0.00010 -0.00008 -0.00018 2.09263 R14 2.91076 0.00002 -0.00050 0.00020 -0.00031 2.91045 R15 2.09347 0.00003 -0.00008 0.00018 0.00010 2.09358 R16 2.08907 0.00002 -0.00024 0.00010 -0.00014 2.08893 A1 1.85194 -0.00001 -0.00058 -0.00028 -0.00087 1.85107 A2 1.90232 0.00000 0.00150 0.00063 0.00214 1.90446 A3 1.91503 0.00000 -0.00086 0.00013 -0.00073 1.91430 A4 1.94116 -0.00001 -0.00046 -0.00016 -0.00061 1.94055 A5 1.91559 0.00003 0.00117 0.00086 0.00204 1.91763 A6 1.93586 -0.00001 -0.00077 -0.00113 -0.00191 1.93395 A7 2.04203 -0.00002 0.00072 0.00008 0.00080 2.04283 A8 2.08841 0.00002 0.00017 0.00029 0.00045 2.08886 A9 2.15273 0.00000 -0.00089 -0.00037 -0.00125 2.15148 A10 2.14980 0.00001 0.00040 0.00015 0.00056 2.15036 A11 2.09691 0.00000 0.00012 0.00050 0.00061 2.09752 A12 2.03641 -0.00001 -0.00050 -0.00067 -0.00116 2.03525 A13 1.88980 -0.00002 -0.00120 -0.00086 -0.00205 1.88775 A14 1.93542 0.00000 0.00018 -0.00043 -0.00024 1.93518 A15 1.96831 0.00001 0.00103 0.00137 0.00237 1.97068 A16 1.84829 0.00001 0.00083 0.00041 0.00123 1.84952 A17 1.90745 0.00002 0.00050 0.00006 0.00056 1.90802 A18 1.91042 -0.00001 -0.00134 -0.00060 -0.00192 1.90850 A19 1.89803 -0.00001 -0.00028 -0.00048 -0.00074 1.89729 A20 1.89604 0.00001 0.00053 0.00026 0.00081 1.89685 A21 2.00759 0.00000 -0.00006 0.00032 0.00021 2.00780 A22 1.84790 0.00000 0.00010 -0.00009 0.00000 1.84790 A23 1.91257 0.00002 -0.00004 0.00012 0.00010 1.91267 A24 1.89501 -0.00002 -0.00023 -0.00017 -0.00039 1.89463 A25 1.99487 -0.00001 0.00003 -0.00056 -0.00058 1.99429 A26 1.89308 0.00000 -0.00035 -0.00005 -0.00039 1.89269 A27 1.90649 0.00002 0.00018 0.00056 0.00075 1.90724 A28 1.89943 0.00001 0.00028 0.00025 0.00054 1.89997 A29 1.91419 -0.00001 -0.00030 -0.00013 -0.00042 1.91377 A30 1.85013 0.00000 0.00018 -0.00004 0.00014 1.85027 D1 1.77253 -0.00001 0.00115 0.00017 0.00132 1.77385 D2 -1.37438 0.00001 0.00121 0.00000 0.00120 -1.37318 D3 -0.26327 0.00001 0.00121 0.00022 0.00144 -0.26183 D4 2.87301 0.00002 0.00127 0.00005 0.00132 2.87432 D5 -2.40042 -0.00001 0.00058 0.00003 0.00060 -2.39983 D6 0.73585 0.00000 0.00063 -0.00014 0.00048 0.73633 D7 1.31424 -0.00001 -0.00321 -0.00647 -0.00967 1.30457 D8 -2.84650 -0.00001 -0.00309 -0.00655 -0.00964 -2.85615 D9 -0.83744 0.00000 -0.00296 -0.00633 -0.00929 -0.84673 D10 -2.94041 0.00000 -0.00373 -0.00624 -0.00997 -2.95038 D11 -0.81796 0.00000 -0.00361 -0.00633 -0.00994 -0.82790 D12 1.19110 0.00001 -0.00349 -0.00610 -0.00959 1.18151 D13 -0.78847 -0.00001 -0.00403 -0.00661 -0.01064 -0.79910 D14 1.33398 0.00000 -0.00391 -0.00670 -0.01061 1.32337 D15 -2.94014 0.00000 -0.00378 -0.00648 -0.01026 -2.95040 D16 -3.13351 -0.00002 0.00099 0.00017 0.00118 -3.13233 D17 0.02054 -0.00001 -0.00034 0.00137 0.00103 0.02158 D18 0.00241 -0.00001 0.00106 -0.00001 0.00106 0.00347 D19 -3.12672 0.00001 -0.00027 0.00119 0.00091 -3.12581 D20 1.41786 0.00002 0.00323 0.00370 0.00693 1.42479 D21 -2.84464 0.00002 0.00362 0.00345 0.00709 -2.83755 D22 -0.69508 0.00000 0.00277 0.00335 0.00613 -0.68896 D23 -1.71206 0.00003 0.00197 0.00482 0.00678 -1.70527 D24 0.30863 0.00003 0.00237 0.00457 0.00694 0.31557 D25 2.45818 0.00002 0.00151 0.00446 0.00598 2.46416 D26 2.71803 0.00000 -0.00620 -0.00993 -0.01613 2.70190 D27 -1.56163 -0.00001 -0.00595 -0.01014 -0.01609 -1.57772 D28 0.56596 -0.00002 -0.00589 -0.00995 -0.01584 0.55012 D29 0.61517 0.00000 -0.00570 -0.00978 -0.01548 0.59970 D30 2.61870 0.00000 -0.00545 -0.00999 -0.01544 2.60326 D31 -1.53690 -0.00002 -0.00539 -0.00979 -0.01518 -1.55208 D32 -1.40174 -0.00001 -0.00623 -0.00996 -0.01620 -1.41794 D33 0.60178 -0.00001 -0.00598 -0.01018 -0.01616 0.58562 D34 2.72937 -0.00003 -0.00592 -0.00998 -0.01590 2.71347 D35 0.15278 0.00002 0.00657 0.01138 0.01796 0.17074 D36 -1.96617 0.00002 0.00680 0.01165 0.01845 -1.94772 D37 2.30030 0.00002 0.00659 0.01162 0.01821 2.31851 D38 -1.99153 0.00002 0.00702 0.01169 0.01870 -1.97282 D39 2.17271 0.00002 0.00724 0.01195 0.01919 2.19190 D40 0.15599 0.00002 0.00703 0.01192 0.01895 0.17494 D41 2.28093 0.00002 0.00704 0.01182 0.01886 2.29979 D42 0.16198 0.00002 0.00727 0.01208 0.01935 0.18133 D43 -1.85474 0.00002 0.00706 0.01205 0.01911 -1.83563 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.030774 0.001800 NO RMS Displacement 0.008014 0.001200 NO Predicted change in Energy=-3.012452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405679 0.068929 0.375160 2 1 0 1.347948 0.046974 1.484187 3 1 0 2.482210 0.096437 0.125488 4 6 0 0.700634 1.293325 -0.129408 5 1 0 1.320565 2.132044 -0.426603 6 6 0 -0.634886 1.306725 -0.200023 7 1 0 -1.201929 2.156820 -0.563156 8 6 0 -1.425972 0.113557 0.249219 9 1 0 -1.525328 0.160255 1.354842 10 1 0 -2.457269 0.150574 -0.151049 11 6 0 -0.771811 -1.224188 -0.147921 12 1 0 -1.108931 -2.007054 0.557089 13 1 0 -1.156065 -1.525683 -1.141765 14 6 0 0.767266 -1.206383 -0.202327 15 1 0 1.089606 -1.313083 -1.256887 16 1 0 1.168276 -2.088393 0.329829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110746 0.000000 3 H 1.105447 1.770611 0.000000 4 C 1.500275 2.139181 2.161371 0.000000 5 H 2.215065 2.828319 2.407887 1.084476 0.000000 6 C 2.454971 2.890531 3.359619 1.337453 2.134544 7 H 3.469776 3.891650 4.276948 2.133895 2.526308 8 C 2.834801 3.037139 3.910177 2.461232 3.474836 9 H 3.091750 2.878416 4.192344 2.905470 3.893662 10 H 3.899478 4.142995 4.947510 3.358378 4.274832 11 C 2.585968 2.961927 3.522422 2.916559 3.964845 12 H 3.265894 3.333886 4.184166 3.826004 4.899208 13 H 3.377333 3.954612 4.180221 3.524061 4.474831 14 C 1.538662 2.180006 2.178494 2.501659 3.391391 15 H 2.161813 3.070828 2.415999 2.866334 3.551284 16 H 2.170819 2.434054 2.557667 3.444649 4.290393 6 7 8 9 10 6 C 0.000000 7 H 1.084465 0.000000 8 C 1.500428 2.210220 0.000000 9 H 2.127178 2.787396 1.111060 0.000000 10 H 2.158741 2.402236 1.106869 1.770964 0.000000 11 C 2.535150 3.433459 1.541171 2.177789 2.175028 12 H 3.432065 4.312940 2.166170 2.346705 2.640991 13 H 3.030023 3.727965 2.166747 3.035092 2.341898 14 C 2.877802 3.913957 2.599313 3.090059 3.498798 15 H 3.309717 4.215759 3.260642 3.978660 3.993181 16 H 3.880588 4.943393 3.403705 3.655485 4.288216 11 12 13 14 15 11 C 0.000000 12 H 1.106150 0.000000 13 H 1.107373 1.766365 0.000000 14 C 1.540142 2.176673 2.164185 0.000000 15 H 2.168544 2.933542 2.258647 1.107874 0.000000 16 H 2.176932 2.289964 2.807987 1.105415 1.767757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406155 -0.139471 0.335840 2 1 0 1.376899 -0.156496 1.446070 3 1 0 2.467413 -0.271213 0.055861 4 6 0 0.876891 1.177788 -0.149479 5 1 0 1.605924 1.916214 -0.464639 6 6 0 -0.443280 1.389555 -0.182378 7 1 0 -0.887747 2.315679 -0.529953 8 6 0 -1.389877 0.325486 0.289846 9 1 0 -1.450182 0.382544 1.397800 10 1 0 -2.415049 0.516599 -0.081178 11 6 0 -0.953009 -1.093151 -0.124668 12 1 0 -1.382759 -1.819758 0.590122 13 1 0 -1.405465 -1.330776 -1.107060 14 6 0 0.569513 -1.303841 -0.222508 15 1 0 0.842761 -1.453519 -1.285672 16 1 0 0.849850 -2.237470 0.298732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6221176 4.5885483 2.5783879 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4610614790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000026 0.000022 0.008713 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.180688107162E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9999 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 -0.000073492 0.000061412 0.000329214 2 1 -0.000054226 0.000150944 -0.000169927 3 1 0.000165085 -0.000111136 -0.000084902 4 6 0.000065672 0.000273763 0.000035694 5 1 0.000023280 -0.000141269 0.000052056 6 6 -0.000194658 -0.000408714 -0.000077837 7 1 -0.000047586 0.000188151 0.000024149 8 6 -0.000112227 0.000094407 -0.000352887 9 1 -0.000123149 -0.000083251 0.000159928 10 1 0.000194341 0.000110141 0.000115480 11 6 0.000037691 0.000056174 0.000168405 12 1 0.000026142 0.000026980 0.000000439 13 1 -0.000034564 -0.000020235 0.000006915 14 6 0.000097230 -0.000125647 -0.000155800 15 1 -0.000014913 -0.000001924 -0.000040258 16 1 0.000045373 -0.000069796 -0.000010671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408714 RMS 0.000138692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219149 RMS 0.000070479 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.72D-06 DEPred=-3.01D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 1.1379D+00 2.4432D-01 Trust test= 1.57D+00 RLast= 8.14D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00623 0.01318 0.01468 0.02178 Eigenvalues --- 0.02817 0.03057 0.03564 0.04504 0.04731 Eigenvalues --- 0.05099 0.05785 0.06053 0.08528 0.08600 Eigenvalues --- 0.08736 0.09343 0.10044 0.10121 0.12476 Eigenvalues --- 0.12736 0.16076 0.17105 0.20015 0.21096 Eigenvalues --- 0.22084 0.26946 0.28332 0.29426 0.31273 Eigenvalues --- 0.32331 0.32695 0.32847 0.32904 0.33048 Eigenvalues --- 0.33263 0.34061 0.35311 0.37102 0.41338 Eigenvalues --- 0.51146 0.74547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.96974248D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00581 1.96933 -1.82761 -0.13392 -0.01361 Iteration 1 RMS(Cart)= 0.01487673 RMS(Int)= 0.00013006 Iteration 2 RMS(Cart)= 0.00015319 RMS(Int)= 0.00004581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09901 -0.00017 0.00072 -0.00025 0.00047 2.09948 R2 2.08899 0.00018 -0.00092 -0.00002 -0.00094 2.08805 R3 2.83511 0.00004 -0.00018 -0.00056 -0.00071 2.83439 R4 2.90765 0.00013 -0.00112 0.00009 -0.00103 2.90662 R5 2.04936 -0.00011 0.00060 0.00019 0.00078 2.05014 R6 2.52742 0.00017 -0.00059 0.00015 -0.00041 2.52701 R7 2.04934 0.00016 -0.00071 -0.00008 -0.00079 2.04855 R8 2.83540 -0.00013 0.00064 0.00055 0.00121 2.83660 R9 2.09960 0.00017 -0.00076 0.00019 -0.00057 2.09903 R10 2.09168 -0.00022 0.00118 0.00021 0.00138 2.09306 R11 2.91239 0.00004 0.00005 0.00039 0.00040 2.91279 R12 2.09032 -0.00003 0.00020 0.00016 0.00035 2.09067 R13 2.09263 0.00001 -0.00016 -0.00015 -0.00032 2.09232 R14 2.91045 0.00009 -0.00077 0.00009 -0.00071 2.90974 R15 2.09358 0.00003 -0.00013 0.00026 0.00013 2.09371 R16 2.08893 0.00007 -0.00039 0.00009 -0.00030 2.08863 A1 1.85107 0.00003 -0.00099 -0.00051 -0.00151 1.84955 A2 1.90446 -0.00012 0.00244 0.00081 0.00327 1.90772 A3 1.91430 0.00010 -0.00137 -0.00001 -0.00136 1.91294 A4 1.94055 0.00008 -0.00073 0.00031 -0.00038 1.94016 A5 1.91763 -0.00011 0.00187 0.00143 0.00333 1.92096 A6 1.93395 0.00002 -0.00122 -0.00196 -0.00325 1.93069 A7 2.04283 -0.00010 0.00120 0.00020 0.00142 2.04425 A8 2.08886 -0.00001 0.00029 0.00062 0.00087 2.08973 A9 2.15148 0.00011 -0.00148 -0.00083 -0.00230 2.14918 A10 2.15036 -0.00006 0.00067 0.00025 0.00094 2.15130 A11 2.09752 0.00003 0.00019 0.00088 0.00102 2.09854 A12 2.03525 0.00004 -0.00084 -0.00115 -0.00196 2.03329 A13 1.88775 0.00008 -0.00195 -0.00112 -0.00303 1.88471 A14 1.93518 -0.00007 0.00029 -0.00117 -0.00083 1.93435 A15 1.97068 -0.00002 0.00172 0.00252 0.00409 1.97477 A16 1.84952 -0.00005 0.00136 0.00071 0.00205 1.85157 A17 1.90802 -0.00007 0.00078 0.00010 0.00090 1.90892 A18 1.90850 0.00012 -0.00218 -0.00114 -0.00325 1.90525 A19 1.89729 -0.00004 -0.00043 -0.00079 -0.00115 1.89614 A20 1.89685 -0.00004 0.00081 0.00055 0.00143 1.89828 A21 2.00780 0.00011 -0.00007 0.00065 0.00035 2.00816 A22 1.84790 0.00001 0.00015 -0.00015 -0.00004 1.84786 A23 1.91267 -0.00002 -0.00008 0.00009 0.00007 1.91274 A24 1.89463 -0.00004 -0.00035 -0.00040 -0.00068 1.89395 A25 1.99429 -0.00011 0.00004 -0.00117 -0.00131 1.99298 A26 1.89269 0.00004 -0.00054 -0.00012 -0.00061 1.89208 A27 1.90724 0.00005 0.00028 0.00101 0.00135 1.90859 A28 1.89997 0.00003 0.00042 0.00051 0.00098 1.90095 A29 1.91377 0.00003 -0.00046 -0.00018 -0.00058 1.91319 A30 1.85027 -0.00003 0.00028 0.00003 0.00029 1.85055 D1 1.77385 -0.00003 0.00182 0.00092 0.00275 1.77660 D2 -1.37318 -0.00004 0.00184 -0.00044 0.00139 -1.37179 D3 -0.26183 -0.00005 0.00197 0.00087 0.00284 -0.25899 D4 2.87432 -0.00005 0.00199 -0.00049 0.00148 2.87580 D5 -2.39983 0.00003 0.00094 0.00020 0.00112 -2.39870 D6 0.73633 0.00002 0.00096 -0.00116 -0.00024 0.73609 D7 1.30457 -0.00005 -0.00513 -0.01291 -0.01805 1.28652 D8 -2.85615 -0.00006 -0.00496 -0.01313 -0.01811 -2.87426 D9 -0.84673 -0.00005 -0.00478 -0.01262 -0.01739 -0.86411 D10 -2.95038 -0.00002 -0.00605 -0.01271 -0.01874 -2.96912 D11 -0.82790 -0.00003 -0.00588 -0.01293 -0.01881 -0.84671 D12 1.18151 -0.00001 -0.00569 -0.01242 -0.01809 1.16343 D13 -0.79910 0.00002 -0.00651 -0.01266 -0.01915 -0.81825 D14 1.32337 0.00001 -0.00634 -0.01288 -0.01922 1.30415 D15 -2.95040 0.00002 -0.00615 -0.01237 -0.01849 -2.96889 D16 -3.13233 -0.00004 0.00179 0.00131 0.00313 -3.12920 D17 0.02158 0.00001 -0.00055 0.00364 0.00308 0.02466 D18 0.00347 -0.00005 0.00182 -0.00013 0.00170 0.00517 D19 -3.12581 0.00000 -0.00052 0.00219 0.00165 -3.12416 D20 1.42479 -0.00001 0.00531 0.00725 0.01257 1.43737 D21 -2.83755 -0.00006 0.00597 0.00681 0.01282 -2.82473 D22 -0.68896 0.00003 0.00458 0.00629 0.01093 -0.67803 D23 -1.70527 0.00003 0.00311 0.00941 0.01251 -1.69276 D24 0.31557 -0.00002 0.00376 0.00898 0.01276 0.32832 D25 2.46416 0.00007 0.00238 0.00845 0.01086 2.47503 D26 2.70190 0.00001 -0.01017 -0.01972 -0.02990 2.67200 D27 -1.57772 -0.00002 -0.00979 -0.02003 -0.02980 -1.60752 D28 0.55012 -0.00002 -0.00968 -0.01968 -0.02935 0.52077 D29 0.59970 -0.00004 -0.00935 -0.02002 -0.02937 0.57032 D30 2.60326 -0.00006 -0.00897 -0.02033 -0.02927 2.57399 D31 -1.55208 -0.00006 -0.00886 -0.01998 -0.02882 -1.58090 D32 -1.41794 -0.00001 -0.01020 -0.02030 -0.03052 -1.44846 D33 0.58562 -0.00003 -0.00982 -0.02061 -0.03042 0.55521 D34 2.71347 -0.00003 -0.00971 -0.02025 -0.02997 2.68350 D35 0.17074 0.00000 0.01073 0.02243 0.03316 0.20390 D36 -1.94772 0.00001 0.01109 0.02300 0.03411 -1.91361 D37 2.31851 0.00001 0.01077 0.02278 0.03354 2.35204 D38 -1.97282 -0.00001 0.01141 0.02294 0.03436 -1.93846 D39 2.19190 -0.00001 0.01177 0.02351 0.03531 2.22721 D40 0.17494 -0.00001 0.01145 0.02329 0.03474 0.20968 D41 2.29979 0.00000 0.01147 0.02329 0.03474 2.33453 D42 0.18133 0.00001 0.01183 0.02386 0.03569 0.21702 D43 -1.83563 0.00001 0.01151 0.02364 0.03512 -1.80051 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.056566 0.001800 NO RMS Displacement 0.014874 0.001200 NO Predicted change in Energy=-4.185693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406177 0.066248 0.377288 2 1 0 1.344476 0.035151 1.486134 3 1 0 2.483474 0.095947 0.133438 4 6 0 0.703445 1.292765 -0.124226 5 1 0 1.323664 2.133508 -0.416567 6 6 0 -0.631521 1.307665 -0.200687 7 1 0 -1.196737 2.158113 -0.564593 8 6 0 -1.427438 0.114767 0.242830 9 1 0 -1.541420 0.169516 1.346368 10 1 0 -2.453167 0.148666 -0.173718 11 6 0 -0.771000 -1.227002 -0.137449 12 1 0 -1.095809 -1.997470 0.587022 13 1 0 -1.164972 -1.550290 -1.120392 14 6 0 0.766824 -1.203013 -0.210932 15 1 0 1.077210 -1.292180 -1.270766 16 1 0 1.176789 -2.091534 0.302923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110997 0.000000 3 H 1.104950 1.769406 0.000000 4 C 1.499897 2.141442 2.160386 0.000000 5 H 2.215982 2.832633 2.408178 1.084889 0.000000 6 C 2.455073 2.892961 3.359032 1.337237 2.133394 7 H 3.469611 3.894896 4.275948 2.133880 2.524864 8 C 2.837218 3.039021 3.912487 2.462331 3.475440 9 H 3.104530 2.892401 4.204329 2.909253 3.895371 10 H 3.899351 4.146093 4.946468 3.357918 4.273526 11 C 2.584095 2.950303 3.523517 2.919484 3.969704 12 H 3.250054 3.300748 4.171259 3.816915 4.891423 13 H 3.386303 3.950307 4.194442 3.544897 4.501005 14 C 1.538115 2.178707 2.180085 2.498088 3.388912 15 H 2.160932 3.071439 2.424101 2.852402 3.539172 16 H 2.171215 2.439446 2.553669 3.443834 4.288382 6 7 8 9 10 6 C 0.000000 7 H 1.084047 0.000000 8 C 1.501066 2.209167 0.000000 9 H 2.125248 2.779406 1.110758 0.000000 10 H 2.159260 2.401932 1.107602 1.772676 0.000000 11 C 2.539289 3.438416 1.541384 2.178422 2.173353 12 H 3.429281 4.313384 2.165639 2.339017 2.650858 13 H 3.049317 3.749957 2.167874 3.030569 2.332829 14 C 2.873844 3.908685 2.599467 3.104353 3.492387 15 H 3.289989 4.192141 3.247112 3.980348 3.967759 16 H 3.883061 4.944261 3.413704 3.686432 4.292116 11 12 13 14 15 11 C 0.000000 12 H 1.106337 0.000000 13 H 1.107206 1.766357 0.000000 14 C 1.539766 2.176533 2.163228 0.000000 15 H 2.168994 2.944626 2.261993 1.107943 0.000000 16 H 2.176057 2.292217 2.793316 1.105255 1.767875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401317 -0.180635 0.337571 2 1 0 1.366229 -0.205083 1.447745 3 1 0 2.459816 -0.339531 0.063263 4 6 0 0.911148 1.152317 -0.144781 5 1 0 1.660946 1.872319 -0.455240 6 6 0 -0.402060 1.401710 -0.183387 7 1 0 -0.819098 2.339715 -0.531790 8 6 0 -1.382367 0.365241 0.283442 9 1 0 -1.453973 0.434507 1.389724 10 1 0 -2.397467 0.580472 -0.103893 11 6 0 -0.982720 -1.069331 -0.114242 12 1 0 -1.417358 -1.773840 0.619746 13 1 0 -1.454752 -1.314279 -1.085370 14 6 0 0.532738 -1.315427 -0.231300 15 1 0 0.792797 -1.453247 -1.299435 16 1 0 0.794518 -2.264284 0.271424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6258047 4.5856663 2.5776952 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4614659768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.000082 0.000051 0.013942 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.181131463157E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9999 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 -0.000144407 0.000089038 0.000785434 2 1 -0.000126619 0.000389273 -0.000266662 3 1 0.000356012 -0.000285797 -0.000261505 4 6 0.000162684 0.000824259 0.000032446 5 1 0.000086505 -0.000344146 0.000133354 6 6 -0.000596144 -0.001145501 -0.000052610 7 1 -0.000086117 0.000431914 -0.000008602 8 6 -0.000248525 0.000330702 -0.000900691 9 1 -0.000254727 -0.000235497 0.000252617 10 1 0.000421710 0.000301305 0.000390086 11 6 0.000106518 0.000144091 0.000418622 12 1 0.000074204 0.000033862 -0.000043654 13 1 -0.000112529 0.000000300 -0.000014741 14 6 0.000290035 -0.000348740 -0.000395968 15 1 -0.000056589 -0.000050130 -0.000076758 16 1 0.000127988 -0.000134931 0.000008633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145501 RMS 0.000356519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528020 RMS 0.000176381 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -4.43D-06 DEPred=-4.19D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.1379D+00 4.5286D-01 Trust test= 1.06D+00 RLast= 1.51D-01 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00624 0.01316 0.01458 0.02154 Eigenvalues --- 0.02803 0.03059 0.03583 0.04501 0.04732 Eigenvalues --- 0.05100 0.05786 0.06036 0.08544 0.08706 Eigenvalues --- 0.08867 0.09445 0.10043 0.10135 0.12509 Eigenvalues --- 0.12896 0.16073 0.17237 0.20069 0.21563 Eigenvalues --- 0.22571 0.26926 0.28308 0.28754 0.31099 Eigenvalues --- 0.32374 0.32678 0.32852 0.32898 0.33048 Eigenvalues --- 0.33208 0.34103 0.35291 0.37762 0.41053 Eigenvalues --- 0.48282 0.76669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.91745770D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.53288 2.09190 2.29196 -2.70760 -0.14338 Iteration 1 RMS(Cart)= 0.00266665 RMS(Int)= 0.00002440 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00002408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09948 -0.00027 0.00002 -0.00042 -0.00040 2.09908 R2 2.08805 0.00040 -0.00002 0.00011 0.00009 2.08814 R3 2.83439 0.00019 0.00060 -0.00046 0.00015 2.83454 R4 2.90662 0.00032 -0.00035 0.00000 -0.00035 2.90627 R5 2.05014 -0.00025 -0.00028 0.00032 0.00004 2.05018 R6 2.52701 0.00045 -0.00042 0.00021 -0.00020 2.52682 R7 2.04855 0.00039 0.00008 -0.00020 -0.00011 2.04844 R8 2.83660 -0.00043 -0.00078 0.00078 0.00000 2.83661 R9 2.09903 0.00027 0.00007 0.00028 0.00035 2.09938 R10 2.09306 -0.00053 -0.00018 0.00025 0.00006 2.09313 R11 2.91279 0.00012 -0.00047 0.00059 0.00010 2.91289 R12 2.09067 -0.00007 -0.00019 0.00023 0.00004 2.09072 R13 2.09232 0.00005 0.00015 -0.00024 -0.00009 2.09222 R14 2.90974 0.00025 -0.00023 0.00005 -0.00019 2.90954 R15 2.09371 0.00006 -0.00032 0.00038 0.00007 2.09378 R16 2.08863 0.00016 -0.00015 0.00013 -0.00002 2.08860 A1 1.84955 0.00010 0.00053 -0.00092 -0.00039 1.84916 A2 1.90772 -0.00030 -0.00029 0.00076 0.00048 1.90820 A3 1.91294 0.00028 -0.00036 -0.00057 -0.00091 1.91203 A4 1.94016 0.00019 -0.00087 0.00123 0.00037 1.94053 A5 1.92096 -0.00031 -0.00126 0.00226 0.00102 1.92198 A6 1.93069 0.00005 0.00215 -0.00270 -0.00058 1.93011 A7 2.04425 -0.00025 -0.00012 0.00040 0.00029 2.04454 A8 2.08973 -0.00009 -0.00072 0.00112 0.00038 2.09011 A9 2.14918 0.00033 0.00086 -0.00154 -0.00067 2.14851 A10 2.15130 -0.00021 -0.00030 0.00067 0.00038 2.15168 A11 2.09854 0.00012 -0.00092 0.00093 -0.00002 2.09852 A12 2.03329 0.00009 0.00126 -0.00165 -0.00038 2.03291 A13 1.88471 0.00021 0.00073 -0.00126 -0.00051 1.88420 A14 1.93435 -0.00016 0.00168 -0.00216 -0.00046 1.93389 A15 1.97477 -0.00006 -0.00259 0.00326 0.00060 1.97537 A16 1.85157 -0.00015 -0.00063 0.00130 0.00066 1.85223 A17 1.90892 -0.00019 0.00008 0.00059 0.00068 1.90960 A18 1.90525 0.00034 0.00081 -0.00179 -0.00094 1.90431 A19 1.89614 -0.00007 0.00070 -0.00112 -0.00039 1.89575 A20 1.89828 -0.00012 -0.00048 0.00093 0.00048 1.89876 A21 2.00816 0.00028 -0.00058 0.00073 0.00003 2.00819 A22 1.84786 0.00004 0.00028 -0.00021 0.00005 1.84791 A23 1.91274 -0.00008 -0.00009 0.00021 0.00015 1.91290 A24 1.89395 -0.00006 0.00024 -0.00060 -0.00033 1.89362 A25 1.99298 -0.00029 0.00180 -0.00189 -0.00019 1.99279 A26 1.89208 0.00012 -0.00013 -0.00022 -0.00032 1.89176 A27 1.90859 0.00010 -0.00122 0.00154 0.00035 1.90894 A28 1.90095 0.00005 -0.00053 0.00080 0.00030 1.90125 A29 1.91319 0.00010 -0.00010 -0.00018 -0.00025 1.91294 A30 1.85055 -0.00007 0.00006 0.00009 0.00013 1.85068 D1 1.77660 -0.00009 -0.00065 0.00206 0.00142 1.77802 D2 -1.37179 -0.00011 0.00127 -0.00096 0.00031 -1.37148 D3 -0.25899 -0.00014 -0.00061 0.00200 0.00138 -0.25761 D4 2.87580 -0.00016 0.00131 -0.00102 0.00028 2.87608 D5 -2.39870 0.00009 0.00010 0.00015 0.00023 -2.39847 D6 0.73609 0.00007 0.00202 -0.00287 -0.00088 0.73521 D7 1.28652 -0.00011 0.01506 -0.01836 -0.00331 1.28321 D8 -2.87426 -0.00015 0.01548 -0.01876 -0.00328 -2.87754 D9 -0.86411 -0.00012 0.01483 -0.01795 -0.00312 -0.86723 D10 -2.96912 -0.00001 0.01477 -0.01850 -0.00373 -2.97285 D11 -0.84671 -0.00005 0.01520 -0.01889 -0.00370 -0.85041 D12 1.16343 -0.00002 0.01455 -0.01809 -0.00353 1.15990 D13 -0.81825 0.00005 0.01428 -0.01723 -0.00295 -0.82120 D14 1.30415 0.00001 0.01471 -0.01762 -0.00292 1.30123 D15 -2.96889 0.00004 0.01406 -0.01682 -0.00276 -2.97165 D16 -3.12920 -0.00010 -0.00192 0.00260 0.00069 -3.12850 D17 0.02466 -0.00001 -0.00490 0.00654 0.00164 0.02630 D18 0.00517 -0.00011 0.00012 -0.00061 -0.00048 0.00469 D19 -3.12416 -0.00003 -0.00286 0.00334 0.00046 -3.12369 D20 1.43737 -0.00006 -0.00807 0.01003 0.00196 1.43932 D21 -2.82473 -0.00020 -0.00749 0.00967 0.00220 -2.82253 D22 -0.67803 0.00007 -0.00705 0.00808 0.00107 -0.67696 D23 -1.69276 0.00002 -0.01086 0.01369 0.00283 -1.68993 D24 0.32832 -0.00012 -0.01028 0.01334 0.00308 0.33140 D25 2.47503 0.00015 -0.00983 0.01175 0.00194 2.47697 D26 2.67200 0.00001 0.02275 -0.02755 -0.00480 2.66719 D27 -1.60752 -0.00005 0.02320 -0.02791 -0.00469 -1.61222 D28 0.52077 -0.00003 0.02274 -0.02748 -0.00473 0.51605 D29 0.57032 -0.00009 0.02348 -0.02851 -0.00503 0.56529 D30 2.57399 -0.00014 0.02393 -0.02887 -0.00492 2.56907 D31 -1.58090 -0.00012 0.02347 -0.02844 -0.00495 -1.58585 D32 -1.44846 0.00001 0.02373 -0.02939 -0.00567 -1.45414 D33 0.55521 -0.00005 0.02418 -0.02975 -0.00556 0.54964 D34 2.68350 -0.00003 0.02372 -0.02932 -0.00560 2.67791 D35 0.20390 0.00000 -0.02584 0.03151 0.00567 0.20957 D36 -1.91361 0.00000 -0.02650 0.03248 0.00599 -1.90762 D37 2.35204 0.00000 -0.02622 0.03203 0.00580 2.35785 D38 -1.93846 -0.00005 -0.02627 0.03230 0.00604 -1.93242 D39 2.22721 -0.00004 -0.02693 0.03327 0.00636 2.23357 D40 0.20968 -0.00005 -0.02664 0.03281 0.00617 0.21585 D41 2.33453 -0.00002 -0.02668 0.03277 0.00608 2.34061 D42 0.21702 -0.00001 -0.02735 0.03374 0.00639 0.22341 D43 -1.80051 -0.00002 -0.02706 0.03328 0.00621 -1.79430 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.009971 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-7.969603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406409 0.065667 0.377478 2 1 0 1.343627 0.032445 1.485990 3 1 0 2.484089 0.095808 0.135158 4 6 0 0.703744 1.292692 -0.123117 5 1 0 1.323786 2.133824 -0.414795 6 6 0 -0.631031 1.307735 -0.201058 7 1 0 -1.196104 2.158207 -0.564947 8 6 0 -1.427566 0.115044 0.241914 9 1 0 -1.544228 0.171683 1.345264 10 1 0 -2.452041 0.148221 -0.177852 11 6 0 -0.770793 -1.227410 -0.135570 12 1 0 -1.093557 -1.995566 0.592299 13 1 0 -1.166272 -1.554535 -1.116581 14 6 0 0.766746 -1.202410 -0.212472 15 1 0 1.075100 -1.288408 -1.273198 16 1 0 1.178083 -2.092140 0.298158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110785 0.000000 3 H 1.104998 1.769015 0.000000 4 C 1.499975 2.141705 2.160756 0.000000 5 H 2.216257 2.833579 2.408789 1.084910 0.000000 6 C 2.455321 2.893401 3.359432 1.337133 2.132936 7 H 3.469866 3.895567 4.276384 2.133953 2.524478 8 C 2.837645 3.038759 3.913158 2.462232 3.475151 9 H 3.107106 2.894632 4.206834 2.909671 3.895293 10 H 3.899082 4.145946 4.946322 3.357349 4.272661 11 C 2.583695 2.947451 3.523983 2.919817 3.970280 12 H 3.247254 3.294143 4.169217 3.815069 4.889749 13 H 3.387618 3.948604 4.197096 3.548329 4.505207 14 C 1.537931 2.177713 2.180707 2.497497 3.388464 15 H 2.160559 3.070810 2.425854 2.850030 3.537001 16 H 2.171303 2.439715 2.553299 3.443771 4.288158 6 7 8 9 10 6 C 0.000000 7 H 1.083986 0.000000 8 C 1.501067 2.208872 0.000000 9 H 2.125007 2.777836 1.110945 0.000000 10 H 2.158955 2.401513 1.107634 1.773290 0.000000 11 C 2.539839 3.439136 1.541437 2.179113 2.172727 12 H 3.428577 4.313185 2.165411 2.338168 2.652250 13 H 3.052418 3.753618 2.168244 3.030406 2.331050 14 C 2.873106 3.907784 2.599453 3.107294 3.490844 15 H 3.286385 4.187977 3.244777 3.981091 3.962879 16 H 3.883460 4.944408 3.415293 3.692195 4.292272 11 12 13 14 15 11 C 0.000000 12 H 1.106360 0.000000 13 H 1.107157 1.766371 0.000000 14 C 1.539664 2.176575 2.162860 0.000000 15 H 2.169157 2.946731 2.262543 1.107979 0.000000 16 H 2.175775 2.292639 2.790431 1.105242 1.767978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401284 -0.181640 0.337732 2 1 0 1.364732 -0.207982 1.447603 3 1 0 2.460235 -0.340491 0.064949 4 6 0 0.911700 1.151947 -0.143703 5 1 0 1.661629 1.872136 -0.453485 6 6 0 -0.401261 1.401848 -0.183803 7 1 0 -0.817870 2.339977 -0.532194 8 6 0 -1.382470 0.365986 0.282485 9 1 0 -1.456375 0.437602 1.388653 10 1 0 -2.396486 0.580605 -0.108110 11 6 0 -0.982964 -1.069449 -0.112417 12 1 0 -1.415306 -1.771928 0.624900 13 1 0 -1.457165 -1.317772 -1.081575 14 6 0 0.532222 -1.314941 -0.232874 15 1 0 0.790782 -1.449353 -1.301844 16 1 0 0.794760 -2.265296 0.266585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6261573 4.5857808 2.5777121 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4632809542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000010 0.000180 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.181061287125E-02 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 0.9999 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 -0.000186074 0.000183358 0.000843974 2 1 -0.000117886 0.000470017 -0.000128797 3 1 0.000287801 -0.000303613 -0.000319159 4 6 0.000341794 0.000855695 -0.000049702 5 1 0.000139110 -0.000361821 0.000158851 6 6 -0.000694823 -0.001224383 0.000049322 7 1 -0.000074000 0.000472670 -0.000029723 8 6 -0.000316668 0.000320300 -0.000978319 9 1 -0.000255459 -0.000302997 0.000134101 10 1 0.000380848 0.000334786 0.000461028 11 6 0.000117645 0.000170224 0.000516397 12 1 0.000093822 0.000018383 -0.000053263 13 1 -0.000154003 0.000015160 -0.000019676 14 6 0.000363095 -0.000427855 -0.000508056 15 1 -0.000081058 -0.000080350 -0.000082397 16 1 0.000155857 -0.000139573 0.000005419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224383 RMS 0.000390967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597193 RMS 0.000195206 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= 7.02D-07 DEPred=-7.97D-07 R=-8.81D-01 Trust test=-8.81D-01 RLast= 2.67D-02 DXMaxT set to 3.38D-01 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00625 0.01308 0.01461 0.02145 Eigenvalues --- 0.02811 0.03063 0.03556 0.04500 0.04729 Eigenvalues --- 0.05097 0.05791 0.05862 0.08312 0.08567 Eigenvalues --- 0.08726 0.09278 0.10036 0.10134 0.12287 Eigenvalues --- 0.12588 0.15892 0.16220 0.19986 0.20194 Eigenvalues --- 0.21838 0.26920 0.28325 0.28452 0.30231 Eigenvalues --- 0.32290 0.32664 0.32825 0.32893 0.33048 Eigenvalues --- 0.33145 0.33741 0.35265 0.35926 0.38822 Eigenvalues --- 0.44498 0.66743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.56024469D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08358 -3.52488 5.79665 0.38756 -2.74290 Iteration 1 RMS(Cart)= 0.00871365 RMS(Int)= 0.00005057 Iteration 2 RMS(Cart)= 0.00005228 RMS(Int)= 0.00002870 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09908 -0.00014 -0.00101 0.00073 -0.00028 2.09880 R2 2.08814 0.00034 0.00100 -0.00052 0.00048 2.08862 R3 2.83454 0.00011 0.00062 -0.00067 -0.00003 2.83451 R4 2.90627 0.00043 0.00063 -0.00004 0.00059 2.90685 R5 2.05018 -0.00024 -0.00128 0.00078 -0.00051 2.04968 R6 2.52682 0.00060 -0.00023 0.00046 0.00025 2.52707 R7 2.04844 0.00042 0.00093 -0.00041 0.00053 2.04896 R8 2.83661 -0.00039 -0.00258 0.00195 -0.00062 2.83599 R9 2.09938 0.00014 0.00112 -0.00077 0.00035 2.09973 R10 2.09313 -0.00052 -0.00174 0.00092 -0.00083 2.09230 R11 2.91289 0.00012 -0.00104 0.00076 -0.00030 2.91259 R12 2.09072 -0.00008 -0.00057 0.00034 -0.00023 2.09049 R13 2.09222 0.00007 0.00044 -0.00026 0.00018 2.09240 R14 2.90954 0.00031 0.00048 -0.00011 0.00034 2.90989 R15 2.09378 0.00006 -0.00035 0.00027 -0.00008 2.09369 R16 2.08860 0.00017 0.00022 -0.00005 0.00017 2.08877 A1 1.84916 0.00011 0.00210 -0.00109 0.00101 1.85017 A2 1.90820 -0.00034 -0.00303 0.00129 -0.00172 1.90648 A3 1.91203 0.00035 0.00097 0.00030 0.00128 1.91330 A4 1.94053 0.00017 -0.00113 0.00096 -0.00015 1.94038 A5 1.92198 -0.00036 -0.00401 0.00175 -0.00223 1.91975 A6 1.93011 0.00007 0.00494 -0.00310 0.00179 1.93191 A7 2.04454 -0.00028 -0.00162 0.00070 -0.00091 2.04363 A8 2.09011 -0.00013 -0.00160 0.00094 -0.00068 2.08943 A9 2.14851 0.00041 0.00325 -0.00166 0.00160 2.15011 A10 2.15168 -0.00026 -0.00117 0.00046 -0.00070 2.15099 A11 2.09852 0.00015 -0.00184 0.00132 -0.00055 2.09797 A12 2.03291 0.00011 0.00303 -0.00180 0.00125 2.03416 A13 1.88420 0.00024 0.00304 -0.00138 0.00169 1.88590 A14 1.93389 -0.00015 0.00267 -0.00189 0.00080 1.93469 A15 1.97537 -0.00008 -0.00642 0.00413 -0.00237 1.97300 A16 1.85223 -0.00017 -0.00243 0.00108 -0.00135 1.85087 A17 1.90960 -0.00024 -0.00054 -0.00032 -0.00085 1.90875 A18 1.90431 0.00039 0.00383 -0.00178 0.00209 1.90640 A19 1.89575 -0.00007 0.00150 -0.00080 0.00074 1.89649 A20 1.89876 -0.00015 -0.00167 0.00075 -0.00088 1.89788 A21 2.00819 0.00031 -0.00095 0.00088 -0.00021 2.00798 A22 1.84791 0.00004 0.00040 -0.00037 0.00001 1.84792 A23 1.91290 -0.00010 0.00000 -0.00010 -0.00006 1.91283 A24 1.89362 -0.00005 0.00081 -0.00045 0.00041 1.89404 A25 1.99279 -0.00032 0.00317 -0.00234 0.00071 1.99350 A26 1.89176 0.00014 0.00035 0.00008 0.00046 1.89223 A27 1.90894 0.00010 -0.00242 0.00158 -0.00080 1.90814 A28 1.90125 0.00004 -0.00134 0.00073 -0.00058 1.90068 A29 1.91294 0.00012 0.00021 0.00010 0.00035 1.91329 A30 1.85068 -0.00008 -0.00019 0.00000 -0.00020 1.85048 D1 1.77802 -0.00015 -0.00365 0.00163 -0.00201 1.77601 D2 -1.37148 -0.00015 0.00107 -0.00157 -0.00050 -1.37198 D3 -0.25761 -0.00018 -0.00372 0.00161 -0.00211 -0.25972 D4 2.87608 -0.00018 0.00100 -0.00159 -0.00060 2.87548 D5 -2.39847 0.00012 -0.00127 0.00088 -0.00041 -2.39888 D6 0.73521 0.00012 0.00346 -0.00232 0.00110 0.73632 D7 1.28321 -0.00013 0.03195 -0.02166 0.01029 1.29350 D8 -2.87754 -0.00018 0.03260 -0.02222 0.01036 -2.86718 D9 -0.86723 -0.00014 0.03127 -0.02133 0.00994 -0.85729 D10 -2.97285 0.00001 0.03276 -0.02180 0.01097 -2.96188 D11 -0.85041 -0.00004 0.03341 -0.02236 0.01104 -0.83937 D12 1.15990 0.00000 0.03208 -0.02147 0.01062 1.17052 D13 -0.82120 0.00002 0.03195 -0.02149 0.01046 -0.81075 D14 1.30123 -0.00003 0.03260 -0.02206 0.01053 1.31176 D15 -2.97165 0.00001 0.03127 -0.02117 0.01011 -2.96153 D16 -3.12850 -0.00013 -0.00661 0.00407 -0.00252 -3.13102 D17 0.02630 -0.00005 -0.00871 0.00612 -0.00259 0.02371 D18 0.00469 -0.00013 -0.00161 0.00069 -0.00092 0.00377 D19 -3.12369 -0.00005 -0.00371 0.00273 -0.00100 -3.12469 D20 1.43932 -0.00008 -0.02030 0.01282 -0.00747 1.43185 D21 -2.82253 -0.00024 -0.02000 0.01230 -0.00768 -2.83021 D22 -0.67696 0.00011 -0.01766 0.01155 -0.00606 -0.68303 D23 -1.68993 -0.00001 -0.02224 0.01472 -0.00753 -1.69746 D24 0.33140 -0.00016 -0.02194 0.01419 -0.00774 0.32367 D25 2.47697 0.00018 -0.01959 0.01345 -0.00612 2.47085 D26 2.66719 -0.00002 0.05180 -0.03443 0.01736 2.68456 D27 -1.61222 -0.00009 0.05217 -0.03489 0.01730 -1.59492 D28 0.51605 -0.00006 0.05130 -0.03429 0.01702 0.53307 D29 0.56529 -0.00010 0.05254 -0.03517 0.01737 0.58266 D30 2.56907 -0.00017 0.05292 -0.03564 0.01730 2.58637 D31 -1.58585 -0.00014 0.05205 -0.03504 0.01703 -1.56883 D32 -1.45414 0.00002 0.05361 -0.03530 0.01829 -1.43584 D33 0.54964 -0.00005 0.05399 -0.03576 0.01823 0.56787 D34 2.67791 -0.00001 0.05311 -0.03516 0.01795 2.69586 D35 0.20957 -0.00001 -0.05765 0.03855 -0.01911 0.19046 D36 -1.90762 -0.00001 -0.05925 0.03949 -0.01976 -1.92738 D37 2.35785 -0.00001 -0.05839 0.03902 -0.01938 2.33846 D38 -1.93242 -0.00006 -0.05894 0.03905 -0.01988 -1.95230 D39 2.23357 -0.00007 -0.06054 0.03999 -0.02053 2.21304 D40 0.21585 -0.00006 -0.05968 0.03952 -0.02016 0.19570 D41 2.34061 -0.00003 -0.05986 0.03979 -0.02008 2.32053 D42 0.22341 -0.00003 -0.06146 0.04073 -0.02073 0.20268 D43 -1.79430 -0.00003 -0.06060 0.04026 -0.02036 -1.81466 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.032999 0.001800 NO RMS Displacement 0.008715 0.001200 NO Predicted change in Energy=-6.816347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405827 0.067335 0.376503 2 1 0 1.345337 0.039790 1.485148 3 1 0 2.483006 0.096222 0.130669 4 6 0 0.702232 1.292847 -0.126440 5 1 0 1.322355 2.132613 -0.420873 6 6 0 -0.632895 1.307157 -0.200714 7 1 0 -1.198898 2.157617 -0.564017 8 6 0 -1.426731 0.114304 0.245540 9 1 0 -1.534500 0.166061 1.350219 10 1 0 -2.454711 0.149335 -0.164237 11 6 0 -0.771293 -1.225829 -0.141737 12 1 0 -1.101218 -2.001351 0.574836 13 1 0 -1.161165 -1.540277 -1.129222 14 6 0 0.766998 -1.204289 -0.207494 15 1 0 1.082383 -1.300370 -1.265237 16 1 0 1.173268 -2.090308 0.313729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110635 0.000000 3 H 1.105252 1.769770 0.000000 4 C 1.499959 2.140316 2.160827 0.000000 5 H 2.215434 2.830786 2.407945 1.084642 0.000000 6 C 2.454939 2.891669 3.359318 1.337268 2.133741 7 H 3.469647 3.893250 4.276488 2.133915 2.525436 8 C 2.835973 3.037522 3.911466 2.461670 3.474932 9 H 3.098934 2.885760 4.199111 2.907428 3.894318 10 H 3.899087 4.144011 4.946800 3.357877 4.273813 11 C 2.584705 2.954432 3.523136 2.918089 3.967419 12 H 3.256389 3.313691 4.176572 3.820466 4.894364 13 H 3.382465 3.951467 4.188727 3.536158 4.489961 14 C 1.538241 2.178817 2.179534 2.499291 3.389524 15 H 2.161144 3.070796 2.420902 2.857647 3.543432 16 H 2.171048 2.437036 2.555354 3.444033 4.288931 6 7 8 9 10 6 C 0.000000 7 H 1.084265 0.000000 8 C 1.500739 2.209620 0.000000 9 H 2.126119 2.782665 1.111129 0.000000 10 H 2.158911 2.402101 1.107198 1.772186 0.000000 11 C 2.537450 3.436404 1.541279 2.178480 2.173816 12 H 3.430310 4.313183 2.165731 2.342355 2.646436 13 H 3.041229 3.741029 2.167518 3.032918 2.336503 14 C 2.875258 3.910789 2.599303 3.098583 3.494792 15 H 3.297664 4.201622 3.252600 3.979837 3.978049 16 H 3.881964 4.943933 3.409539 3.673897 4.290300 11 12 13 14 15 11 C 0.000000 12 H 1.106238 0.000000 13 H 1.107250 1.766352 0.000000 14 C 1.539846 2.176597 2.163396 0.000000 15 H 2.168853 2.940299 2.260434 1.107935 0.000000 16 H 2.176256 2.291151 2.798967 1.105331 1.767879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403418 -0.162778 0.337018 2 1 0 1.370307 -0.184400 1.446949 3 1 0 2.463461 -0.309744 0.060807 4 6 0 0.896303 1.163391 -0.146704 5 1 0 1.637134 1.891399 -0.459149 6 6 0 -0.419989 1.396476 -0.183210 7 1 0 -0.848961 2.329576 -0.530970 8 6 0 -1.385713 0.348008 0.286160 9 1 0 -1.452564 0.412376 1.393407 10 1 0 -2.405132 0.552545 -0.094414 11 6 0 -0.969797 -1.079848 -0.118540 12 1 0 -1.402118 -1.793669 0.607628 13 1 0 -1.433420 -1.322310 -1.094382 14 6 0 0.548784 -1.310293 -0.227777 15 1 0 0.814416 -1.452575 -1.293946 16 1 0 0.818843 -2.252930 0.282382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6246387 4.5874014 2.5783482 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656886660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000056 -0.000017 -0.006248 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.181005627178E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9999 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 -0.000031497 0.000061029 0.000539661 2 1 -0.000090058 0.000304911 -0.000088515 3 1 0.000233882 -0.000219838 -0.000188230 4 6 0.000173663 0.000650854 -0.000004476 5 1 0.000086612 -0.000220110 0.000088739 6 6 -0.000504920 -0.000775350 -0.000012291 7 1 -0.000056333 0.000305057 -0.000012953 8 6 -0.000210320 0.000217317 -0.000600037 9 1 -0.000187390 -0.000194731 0.000092389 10 1 0.000271570 0.000231431 0.000278339 11 6 0.000055257 0.000103956 0.000332277 12 1 0.000057193 0.000013350 -0.000020676 13 1 -0.000108821 -0.000002636 -0.000013474 14 6 0.000251876 -0.000326427 -0.000327824 15 1 -0.000049656 -0.000041911 -0.000059596 16 1 0.000108942 -0.000106903 -0.000003334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775350 RMS 0.000258206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432483 RMS 0.000134232 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= 5.57D-07 DEPred=-6.82D-07 R=-8.17D-01 Trust test=-8.17D-01 RLast= 8.79D-02 DXMaxT set to 1.69D-01 ITU= -1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00617 0.01308 0.01458 0.02140 Eigenvalues --- 0.02807 0.03055 0.03579 0.04498 0.04731 Eigenvalues --- 0.05096 0.05793 0.05982 0.08467 0.08598 Eigenvalues --- 0.08738 0.09329 0.10036 0.10127 0.12392 Eigenvalues --- 0.12614 0.16054 0.16698 0.20069 0.20589 Eigenvalues --- 0.21930 0.26939 0.28350 0.29119 0.30541 Eigenvalues --- 0.32294 0.32571 0.32842 0.32906 0.33049 Eigenvalues --- 0.33169 0.33707 0.35282 0.36846 0.39376 Eigenvalues --- 0.45245 0.68905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.82369146D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.49104 2.44065 -4.48328 9.85083 -5.31715 Iteration 1 RMS(Cart)= 0.02418291 RMS(Int)= 0.00037739 Iteration 2 RMS(Cart)= 0.00040699 RMS(Int)= 0.00019615 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09880 -0.00009 -0.00037 0.00082 0.00044 2.09924 R2 2.08862 0.00026 0.00011 -0.00100 -0.00090 2.08773 R3 2.83451 0.00022 0.00070 -0.00117 -0.00036 2.83415 R4 2.90685 0.00033 0.00066 -0.00224 -0.00157 2.90528 R5 2.04968 -0.00014 -0.00011 0.00089 0.00077 2.05045 R6 2.52707 0.00043 -0.00003 -0.00050 -0.00036 2.52671 R7 2.04896 0.00027 -0.00007 -0.00052 -0.00059 2.04837 R8 2.83599 -0.00025 -0.00132 0.00224 0.00097 2.83696 R9 2.09973 0.00010 0.00039 -0.00102 -0.00063 2.09910 R10 2.09230 -0.00035 -0.00001 0.00126 0.00124 2.09354 R11 2.91259 0.00011 -0.00010 0.00085 0.00061 2.91321 R12 2.09049 -0.00004 0.00005 0.00030 0.00035 2.09084 R13 2.09240 0.00005 0.00005 -0.00044 -0.00039 2.09201 R14 2.90989 0.00026 0.00073 -0.00188 -0.00133 2.90856 R15 2.09369 0.00005 0.00016 -0.00004 0.00012 2.09381 R16 2.08877 0.00012 0.00019 -0.00056 -0.00037 2.08841 A1 1.85017 0.00007 -0.00026 -0.00085 -0.00115 1.84902 A2 1.90648 -0.00023 0.00083 0.00286 0.00375 1.91023 A3 1.91330 0.00022 -0.00085 0.00031 -0.00049 1.91282 A4 1.94038 0.00014 -0.00115 0.00132 0.00032 1.94070 A5 1.91975 -0.00023 0.00124 0.00153 0.00292 1.92266 A6 1.93191 0.00004 0.00014 -0.00494 -0.00512 1.92678 A7 2.04363 -0.00017 0.00009 0.00120 0.00138 2.04500 A8 2.08943 -0.00008 0.00010 0.00086 0.00079 2.09022 A9 2.15011 0.00025 -0.00019 -0.00209 -0.00219 2.14792 A10 2.15099 -0.00015 0.00041 -0.00007 0.00044 2.15143 A11 2.09797 0.00009 -0.00003 0.00238 0.00214 2.10011 A12 2.03416 0.00006 -0.00037 -0.00233 -0.00260 2.03156 A13 1.88590 0.00016 -0.00135 -0.00238 -0.00353 1.88237 A14 1.93469 -0.00012 0.00054 -0.00243 -0.00170 1.93299 A15 1.97300 -0.00003 -0.00007 0.00685 0.00617 1.97918 A16 1.85087 -0.00011 0.00059 0.00097 0.00147 1.85235 A17 1.90875 -0.00016 0.00098 -0.00098 0.00009 1.90885 A18 1.90640 0.00026 -0.00065 -0.00239 -0.00276 1.90364 A19 1.89649 -0.00005 -0.00054 -0.00081 -0.00104 1.89545 A20 1.89788 -0.00011 -0.00001 0.00142 0.00169 1.89957 A21 2.00798 0.00022 0.00003 0.00162 0.00068 2.00866 A22 1.84792 0.00003 0.00016 -0.00037 -0.00035 1.84757 A23 1.91283 -0.00007 0.00036 -0.00091 -0.00028 1.91256 A24 1.89404 -0.00004 0.00000 -0.00108 -0.00077 1.89327 A25 1.99350 -0.00022 0.00111 -0.00341 -0.00311 1.99040 A26 1.89223 0.00010 -0.00045 0.00006 -0.00013 1.89209 A27 1.90814 0.00007 -0.00013 0.00187 0.00197 1.91011 A28 1.90068 0.00003 -0.00012 0.00131 0.00139 1.90206 A29 1.91329 0.00009 -0.00045 -0.00008 -0.00024 1.91304 A30 1.85048 -0.00005 -0.00005 0.00054 0.00037 1.85084 D1 1.77601 -0.00008 -0.00051 0.00349 0.00303 1.77904 D2 -1.37198 -0.00010 0.00132 -0.00097 0.00033 -1.37165 D3 -0.25972 -0.00011 -0.00004 0.00201 0.00197 -0.25775 D4 2.87548 -0.00012 0.00180 -0.00245 -0.00073 2.87475 D5 -2.39888 0.00007 -0.00091 0.00260 0.00161 -2.39727 D6 0.73632 0.00005 0.00093 -0.00186 -0.00109 0.73523 D7 1.29350 -0.00008 0.00493 -0.03510 -0.03017 1.26333 D8 -2.86718 -0.00012 0.00519 -0.03565 -0.03056 -2.89773 D9 -0.85729 -0.00009 0.00481 -0.03399 -0.02914 -0.88643 D10 -2.96188 -0.00001 0.00484 -0.03507 -0.03017 -2.99205 D11 -0.83937 -0.00004 0.00510 -0.03562 -0.03056 -0.86993 D12 1.17052 -0.00002 0.00473 -0.03395 -0.02914 1.14138 D13 -0.81075 0.00003 0.00436 -0.03571 -0.03126 -0.84200 D14 1.31176 0.00000 0.00462 -0.03626 -0.03164 1.28012 D15 -2.96153 0.00002 0.00424 -0.03460 -0.03023 -2.99176 D16 -3.13102 -0.00007 -0.00171 0.00606 0.00446 -3.12656 D17 0.02371 -0.00002 -0.00213 0.00817 0.00606 0.02977 D18 0.00377 -0.00008 0.00024 0.00133 0.00161 0.00537 D19 -3.12469 -0.00003 -0.00017 0.00344 0.00321 -3.12148 D20 1.43185 -0.00004 -0.00164 0.02095 0.01935 1.45120 D21 -2.83021 -0.00015 -0.00143 0.01941 0.01815 -2.81206 D22 -0.68303 0.00007 -0.00192 0.01946 0.01775 -0.66528 D23 -1.69746 0.00001 -0.00203 0.02291 0.02082 -1.67663 D24 0.32367 -0.00010 -0.00182 0.02137 0.01962 0.34329 D25 2.47085 0.00012 -0.00232 0.02142 0.01923 2.49007 D26 2.68456 0.00000 0.00677 -0.05586 -0.04917 2.63539 D27 -1.59492 -0.00006 0.00668 -0.05598 -0.04923 -1.64415 D28 0.53307 -0.00003 0.00670 -0.05518 -0.04847 0.48459 D29 0.58266 -0.00007 0.00786 -0.05666 -0.04881 0.53385 D30 2.58637 -0.00012 0.00777 -0.05678 -0.04888 2.53749 D31 -1.56883 -0.00010 0.00778 -0.05598 -0.04812 -1.61695 D32 -1.43584 0.00001 0.00697 -0.05595 -0.04909 -1.48493 D33 0.56787 -0.00005 0.00688 -0.05607 -0.04915 0.51872 D34 2.69586 -0.00002 0.00689 -0.05527 -0.04839 2.64746 D35 0.19046 0.00000 -0.00753 0.06223 0.05469 0.24516 D36 -1.92738 0.00000 -0.00762 0.06348 0.05594 -1.87144 D37 2.33846 0.00000 -0.00725 0.06215 0.05486 2.39332 D38 -1.95230 -0.00004 -0.00712 0.06284 0.05579 -1.89651 D39 2.21304 -0.00004 -0.00721 0.06410 0.05704 2.27007 D40 0.19570 -0.00004 -0.00684 0.06277 0.05595 0.25165 D41 2.32053 -0.00001 -0.00751 0.06436 0.05677 2.37730 D42 0.20268 -0.00001 -0.00760 0.06562 0.05802 0.26070 D43 -1.81466 -0.00001 -0.00723 0.06429 0.05694 -1.75772 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.090854 0.001800 NO RMS Displacement 0.024175 0.001200 NO Predicted change in Energy=-9.704271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406353 0.062858 0.380228 2 1 0 1.339363 0.022361 1.488337 3 1 0 2.484790 0.093213 0.142356 4 6 0 0.706458 1.292277 -0.117752 5 1 0 1.327782 2.134700 -0.403437 6 6 0 -0.627852 1.308070 -0.202301 7 1 0 -1.190530 2.159956 -0.566494 8 6 0 -1.429258 0.116108 0.234440 9 1 0 -1.561463 0.179558 1.335514 10 1 0 -2.447822 0.147285 -0.200185 11 6 0 -0.769436 -1.230112 -0.124542 12 1 0 -1.078514 -1.985066 0.622914 13 1 0 -1.175085 -1.579910 -1.093374 14 6 0 0.766334 -1.198860 -0.221495 15 1 0 1.061592 -1.266716 -1.287271 16 1 0 1.187281 -2.094866 0.269734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110871 0.000000 3 H 1.104777 1.768811 0.000000 4 C 1.499770 2.143077 2.160528 0.000000 5 H 2.216491 2.835651 2.409196 1.085051 0.000000 6 C 2.455175 2.895038 3.359049 1.337079 2.132670 7 H 3.469568 3.897692 4.275731 2.133729 2.523712 8 C 2.839855 3.040774 3.915198 2.463472 3.476042 9 H 3.119955 2.909100 4.219390 2.914376 3.897982 10 H 3.898547 4.148432 4.944788 3.356678 4.271571 11 C 2.580818 2.935490 3.523125 2.922457 3.974677 12 H 3.229157 3.259578 4.152989 3.804693 4.880177 13 H 3.396176 3.943977 4.209638 3.569524 4.531962 14 C 1.537409 2.177904 2.180581 2.494015 3.385402 15 H 2.160365 3.072926 2.432844 2.835902 3.524435 16 H 2.171629 2.447606 2.547046 3.442975 4.285105 6 7 8 9 10 6 C 0.000000 7 H 1.083952 0.000000 8 C 1.501254 2.208121 0.000000 9 H 2.123686 2.770776 1.110796 0.000000 10 H 2.158638 2.401210 1.107856 1.773427 0.000000 11 C 2.543316 3.444590 1.541604 2.178587 2.172538 12 H 3.424736 4.313751 2.165379 2.329514 2.664472 13 H 3.071465 3.776829 2.168910 3.023989 2.323973 14 C 2.868592 3.902561 2.599546 3.121370 3.484732 15 H 3.265104 4.163370 3.229882 3.981347 3.936641 16 H 3.885550 4.945379 3.425774 3.723505 4.296748 11 12 13 14 15 11 C 0.000000 12 H 1.106425 0.000000 13 H 1.107043 1.766104 0.000000 14 C 1.539144 2.175916 2.162054 0.000000 15 H 2.169318 2.957176 2.266806 1.107999 0.000000 16 H 2.175315 2.295784 2.775611 1.105138 1.768020 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396308 -0.212884 0.339940 2 1 0 1.353976 -0.244853 1.449543 3 1 0 2.452615 -0.393344 0.071271 4 6 0 0.937278 1.132280 -0.138742 5 1 0 1.703400 1.837955 -0.442740 6 6 0 -0.369881 1.409713 -0.185075 7 1 0 -0.764659 2.357124 -0.533663 8 6 0 -1.376786 0.395845 0.275339 9 1 0 -1.462861 0.478623 1.379697 10 1 0 -2.381319 0.628177 -0.129975 11 6 0 -1.004119 -1.051830 -0.101354 12 1 0 -1.434002 -1.735183 0.655221 13 1 0 -1.497653 -1.310616 -1.057910 14 6 0 0.504610 -1.321736 -0.242251 15 1 0 0.750639 -1.440966 -1.315990 16 1 0 0.755401 -2.285249 0.237411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6300289 4.5839563 2.5776336 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4694054564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.000158 0.000074 0.016651 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.182515190320E-02 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9999 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 -0.000030209 0.000208963 0.000956138 2 1 -0.000156262 0.000524266 -0.000220257 3 1 0.000410912 -0.000296471 -0.000335375 4 6 0.000316378 0.001114482 -0.000000983 5 1 0.000136625 -0.000425706 0.000173260 6 6 -0.000789124 -0.001412893 0.000067630 7 1 -0.000086429 0.000536470 -0.000044518 8 6 -0.000348424 0.000412185 -0.001141506 9 1 -0.000325708 -0.000310515 0.000237542 10 1 0.000446531 0.000369077 0.000502263 11 6 0.000004093 0.000114182 0.000542813 12 1 0.000079045 0.000030256 -0.000029614 13 1 -0.000200692 0.000001361 -0.000053609 14 6 0.000437599 -0.000592928 -0.000553727 15 1 -0.000071499 -0.000074426 -0.000112660 16 1 0.000177166 -0.000198303 0.000012603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412893 RMS 0.000454436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695317 RMS 0.000232025 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -1.51D-05 DEPred=-9.70D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.8448D-01 7.3875D-01 Trust test= 1.56D+00 RLast= 2.46D-01 DXMaxT set to 2.84D-01 ITU= 1 -1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.17711 0.00002 0.00611 0.01316 0.01461 Eigenvalues --- 0.02167 0.02813 0.03064 0.03627 0.04484 Eigenvalues --- 0.04734 0.05098 0.05791 0.06292 0.08518 Eigenvalues --- 0.08739 0.09128 0.09514 0.10036 0.10195 Eigenvalues --- 0.12509 0.13230 0.16096 0.18048 0.19955 Eigenvalues --- 0.21604 0.23902 0.27001 0.28336 0.29185 Eigenvalues --- 0.31879 0.32487 0.32711 0.32883 0.32931 Eigenvalues --- 0.33048 0.33317 0.34344 0.35361 0.38228 Eigenvalues --- 0.42965 0.61843 Eigenvalue 2 is 2.02D-05 Eigenvector: D42 D39 D43 D40 D41 1 -0.23486 -0.23329 -0.23030 -0.22873 -0.22822 D38 D36 D37 D35 D32 1 -0.22664 -0.22568 -0.22112 -0.21904 0.20543 Use linear search instead of GDIIS. RFO step: Lambda=-1.77129013D-01 EMin=-1.77107206D-01 I= 1 Eig= -1.77D-01 Dot1= -1.18D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.18D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.26D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.284) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06785177 RMS(Int)= 0.00442910 Iteration 2 RMS(Cart)= 0.00448312 RMS(Int)= 0.00108489 Iteration 3 RMS(Cart)= 0.00001777 RMS(Int)= 0.00108479 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09924 -0.00023 0.00000 -0.10294 -0.10294 1.99631 R2 2.08773 0.00047 0.00000 0.10383 0.10383 2.19156 R3 2.83415 0.00025 0.00000 0.01874 0.01877 2.85293 R4 2.90528 0.00067 0.00000 0.07002 0.07046 2.97575 R5 2.05045 -0.00030 0.00000 -0.08555 -0.08555 1.96490 R6 2.52671 0.00070 0.00000 0.05027 0.05008 2.57680 R7 2.04837 0.00048 0.00000 0.10808 0.10808 2.15645 R8 2.83696 -0.00044 0.00000 -0.12298 -0.12319 2.71377 R9 2.09910 0.00026 0.00000 0.10375 0.10375 2.20285 R10 2.09354 -0.00060 0.00000 -0.14500 -0.14500 1.94854 R11 2.91321 0.00021 0.00000 0.02279 0.02253 2.93574 R12 2.09084 -0.00006 0.00000 -0.02512 -0.02512 2.06572 R13 2.09201 0.00012 0.00000 0.01852 0.01852 2.11053 R14 2.90856 0.00053 0.00000 0.04755 0.04768 2.95624 R15 2.09381 0.00009 0.00000 0.00789 0.00789 2.10171 R16 2.08841 0.00023 0.00000 0.03531 0.03531 2.12372 A1 1.84902 0.00012 0.00000 0.06238 0.06674 1.91576 A2 1.91023 -0.00040 0.00000 -0.12718 -0.12719 1.78304 A3 1.91282 0.00037 0.00000 0.11780 0.11982 2.03264 A4 1.94070 0.00020 0.00000 0.05820 0.05766 1.99836 A5 1.92266 -0.00034 0.00000 -0.13271 -0.13095 1.79171 A6 1.92678 0.00006 0.00000 0.02390 0.02404 1.95082 A7 2.04500 -0.00031 0.00000 -0.10629 -0.10654 1.93847 A8 2.09022 -0.00014 0.00000 -0.04352 -0.04304 2.04718 A9 2.14792 0.00045 0.00000 0.14975 0.14949 2.29741 A10 2.15143 -0.00032 0.00000 -0.11212 -0.11246 2.03897 A11 2.10011 0.00022 0.00000 0.06619 0.06617 2.16628 A12 2.03156 0.00010 0.00000 0.04533 0.04476 2.07632 A13 1.88237 0.00024 0.00000 0.09246 0.09196 1.97432 A14 1.93299 -0.00017 0.00000 -0.04681 -0.04800 1.88499 A15 1.97918 -0.00006 0.00000 -0.03048 -0.03144 1.94774 A16 1.85235 -0.00019 0.00000 -0.09060 -0.08607 1.76627 A17 1.90885 -0.00025 0.00000 -0.08335 -0.08114 1.82771 A18 1.90364 0.00041 0.00000 0.15116 0.15320 2.05684 A19 1.89545 -0.00009 0.00000 -0.00512 -0.00511 1.89034 A20 1.89957 -0.00016 0.00000 -0.03800 -0.03818 1.86139 A21 2.00866 0.00032 0.00000 0.06684 0.06669 2.07536 A22 1.84757 0.00004 0.00000 -0.00046 -0.00090 1.84668 A23 1.91256 -0.00007 0.00000 -0.02471 -0.02529 1.88726 A24 1.89327 -0.00005 0.00000 -0.00382 -0.00300 1.89027 A25 1.99040 -0.00036 0.00000 -0.07888 -0.07819 1.91221 A26 1.89209 0.00014 0.00000 0.04031 0.03979 1.93189 A27 1.91011 0.00013 0.00000 0.02219 0.02223 1.93234 A28 1.90206 0.00004 0.00000 0.00590 0.00660 1.90866 A29 1.91304 0.00014 0.00000 0.03193 0.03186 1.94491 A30 1.85084 -0.00009 0.00000 -0.01749 -0.01812 1.83272 D1 1.77904 -0.00015 0.00000 -0.04465 -0.04469 1.73435 D2 -1.37165 -0.00016 0.00000 -0.05094 -0.05077 -1.42242 D3 -0.25775 -0.00016 0.00000 -0.07758 -0.07746 -0.33521 D4 2.87475 -0.00017 0.00000 -0.08387 -0.08354 2.79121 D5 -2.39727 0.00009 0.00000 0.03481 0.03419 -2.36308 D6 0.73523 0.00008 0.00000 0.02852 0.02811 0.76334 D7 1.26333 -0.00014 0.00000 -0.05959 -0.05835 1.20498 D8 -2.89773 -0.00021 0.00000 -0.07514 -0.07424 -2.97198 D9 -0.88643 -0.00017 0.00000 -0.06200 -0.06056 -0.94699 D10 -2.99205 0.00003 0.00000 0.00819 0.00700 -2.98505 D11 -0.86993 -0.00005 0.00000 -0.00736 -0.00889 -0.87881 D12 1.14138 0.00000 0.00000 0.00579 0.00480 1.14617 D13 -0.84200 0.00008 0.00000 0.00736 0.00694 -0.83506 D14 1.28012 0.00001 0.00000 -0.00819 -0.00895 1.27117 D15 -2.99176 0.00005 0.00000 0.00495 0.00473 -2.98703 D16 -3.12656 -0.00012 0.00000 -0.05742 -0.05506 3.10156 D17 0.02977 -0.00004 0.00000 -0.00747 -0.00794 0.02183 D18 0.00537 -0.00014 0.00000 -0.06557 -0.06436 -0.05899 D19 -3.12148 -0.00006 0.00000 -0.01561 -0.01724 -3.13872 D20 1.45120 -0.00008 0.00000 -0.03425 -0.03496 1.41624 D21 -2.81206 -0.00026 0.00000 -0.11483 -0.11495 -2.92701 D22 -0.66528 0.00010 0.00000 0.02566 0.02577 -0.63950 D23 -1.67663 0.00000 0.00000 0.01370 0.01439 -1.66225 D24 0.34329 -0.00018 0.00000 -0.06688 -0.06561 0.27768 D25 2.49007 0.00019 0.00000 0.07361 0.07511 2.56519 D26 2.63539 -0.00002 0.00000 -0.01257 -0.01224 2.62315 D27 -1.64415 -0.00011 0.00000 -0.03591 -0.03529 -1.67944 D28 0.48459 -0.00008 0.00000 -0.02355 -0.02325 0.46135 D29 0.53385 -0.00012 0.00000 -0.05125 -0.05270 0.48115 D30 2.53749 -0.00020 0.00000 -0.07459 -0.07575 2.46174 D31 -1.61695 -0.00017 0.00000 -0.06223 -0.06371 -1.68065 D32 -1.48493 0.00002 0.00000 0.01902 0.02065 -1.46428 D33 0.51872 -0.00007 0.00000 -0.00432 -0.00239 0.51632 D34 2.64746 -0.00003 0.00000 0.00804 0.00964 2.65711 D35 0.24516 -0.00002 0.00000 -0.00508 -0.00498 0.24017 D36 -1.87144 0.00000 0.00000 -0.00809 -0.00866 -1.88010 D37 2.39332 0.00000 0.00000 -0.00811 -0.00862 2.38470 D38 -1.89651 -0.00007 0.00000 -0.02728 -0.02662 -1.92314 D39 2.27007 -0.00005 0.00000 -0.03029 -0.03030 2.23977 D40 0.25165 -0.00005 0.00000 -0.03031 -0.03026 0.22140 D41 2.37730 -0.00005 0.00000 -0.01139 -0.01076 2.36655 D42 0.26070 -0.00003 0.00000 -0.01440 -0.01443 0.24627 D43 -1.75772 -0.00003 0.00000 -0.01442 -0.01439 -1.77211 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.325858 0.001800 NO RMS Displacement 0.067280 0.001200 NO Predicted change in Energy=-3.296426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395258 0.085030 0.394371 2 1 0 1.300250 0.194797 1.440748 3 1 0 2.517112 0.025275 0.106570 4 6 0 0.681446 1.311771 -0.120203 5 1 0 1.358265 2.059664 -0.372617 6 6 0 -0.679077 1.258548 -0.194340 7 1 0 -1.212992 2.203776 -0.546034 8 6 0 -1.464029 0.125519 0.208620 9 1 0 -1.645343 0.080196 1.359236 10 1 0 -2.424559 0.262999 -0.140228 11 6 0 -0.752886 -1.213035 -0.131959 12 1 0 -1.059577 -1.961581 0.603269 13 1 0 -1.170106 -1.557490 -1.109004 14 6 0 0.808317 -1.236707 -0.228672 15 1 0 1.110190 -1.336506 -1.294433 16 1 0 1.237724 -2.141400 0.281350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.056399 0.000000 3 H 1.159723 1.813703 0.000000 4 C 1.509705 2.016709 2.253035 0.000000 5 H 2.118683 2.601804 2.389829 1.039778 0.000000 6 C 2.454912 2.778995 3.439060 1.363581 2.196436 7 H 3.489472 3.781492 4.368688 2.136797 2.581124 8 C 2.865600 3.027239 3.983710 2.473536 3.470460 9 H 3.190022 2.948948 4.347208 3.019845 3.992401 10 H 3.861149 4.047016 4.953538 3.278353 4.194254 11 C 2.564472 2.944617 3.504739 2.903807 3.901978 12 H 3.202884 3.304561 4.121530 3.777487 4.792569 13 H 3.396925 3.959092 4.192653 3.555085 4.474229 14 C 1.574697 2.253479 2.150573 2.553939 3.345029 15 H 2.225777 3.140418 2.407631 2.928482 3.527783 16 H 2.234856 2.608818 2.522273 3.520665 4.253368 6 7 8 9 10 6 C 0.000000 7 H 1.141144 0.000000 8 C 1.436064 2.225236 0.000000 9 H 2.176185 2.885580 1.165696 0.000000 10 H 2.010163 2.323616 1.031123 1.699702 0.000000 11 C 2.473472 3.472428 1.553527 2.166239 2.230076 12 H 3.339190 4.323729 2.162248 2.254654 2.713802 13 H 3.001298 3.803406 2.157555 3.000013 2.413786 14 C 2.905137 4.002916 2.685226 3.205641 3.564889 15 H 3.338561 4.300102 3.320134 4.079456 4.047846 16 H 3.931928 5.056791 3.527560 3.795972 4.401270 11 12 13 14 15 11 C 0.000000 12 H 1.093133 0.000000 13 H 1.116843 1.762778 0.000000 14 C 1.564375 2.169469 2.189074 0.000000 15 H 2.199464 2.949556 2.298471 1.112175 0.000000 16 H 2.234997 2.326705 2.841070 1.123825 1.774038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282612 0.582089 0.362488 2 1 0 1.173067 0.673502 1.409208 3 1 0 2.348745 0.914072 0.049272 4 6 0 0.174379 1.468893 -0.151911 5 1 0 0.540634 2.401346 -0.430347 6 6 0 -1.081650 0.939718 -0.193350 7 1 0 -1.919735 1.629612 -0.545304 8 6 0 -1.411139 -0.388055 0.243382 9 1 0 -1.545156 -0.469933 1.398450 10 1 0 -2.364530 -0.604032 -0.084666 11 6 0 -0.280783 -1.398464 -0.095466 12 1 0 -0.292072 -2.191382 0.656926 13 1 0 -0.566995 -1.887987 -1.057645 14 6 0 1.187182 -0.874389 -0.228473 15 1 0 1.486519 -0.884231 -1.299563 16 1 0 1.915915 -1.559708 0.283649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6591400 4.4770506 2.5493910 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0987712302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.960373 0.005916 0.005136 -0.278608 Ang= 32.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.216144145331E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0010 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 0.018612070 -0.021321319 -0.041006213 2 1 0.002178118 -0.012611397 0.026823665 3 1 -0.022621891 0.009683576 0.008630570 4 6 -0.029703310 -0.032991246 -0.001331176 5 1 0.002478519 0.023197251 -0.008424656 6 6 0.051461741 0.069653694 -0.011509666 7 1 0.007328725 -0.021176125 0.006046411 8 6 0.020067873 -0.033471781 0.044878890 9 1 0.007609634 0.006778257 -0.018250081 10 1 -0.038998758 -0.009780735 -0.018396636 11 6 0.000847061 -0.008152938 -0.013248105 12 1 -0.001802195 -0.003845617 0.003963746 13 1 0.003331418 0.000301268 0.003143982 14 6 -0.013338131 0.018369345 0.015571361 15 1 -0.000933409 0.004314896 0.005757732 16 1 -0.006517465 0.011052871 -0.002649823 ------------------------------------------------------------------- Cartesian Forces: Max 0.069653694 RMS 0.021415241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043445941 RMS 0.010911586 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 11 ITU= 0 1 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97579. Iteration 1 RMS(Cart)= 0.06510592 RMS(Int)= 0.00408352 Iteration 2 RMS(Cart)= 0.00430378 RMS(Int)= 0.00003083 Iteration 3 RMS(Cart)= 0.00001808 RMS(Int)= 0.00002558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99631 0.02506 0.10044 0.00000 0.10044 2.09675 R2 2.19156 -0.02452 -0.10132 0.00000 -0.10132 2.09024 R3 2.85293 0.00296 -0.01832 0.00000 -0.01832 2.83461 R4 2.97575 -0.02070 -0.06876 0.00000 -0.06877 2.90698 R5 1.96490 0.02034 0.08348 0.00000 0.08348 2.04838 R6 2.57680 -0.03388 -0.04887 0.00000 -0.04886 2.52793 R7 2.15645 -0.02283 -0.10546 0.00000 -0.10546 2.05099 R8 2.71377 0.04345 0.12021 0.00000 0.12022 2.83398 R9 2.20285 -0.01946 -0.10123 0.00000 -0.10123 2.10161 R10 1.94854 0.04125 0.14149 0.00000 0.14149 2.09003 R11 2.93574 -0.00782 -0.02199 0.00000 -0.02198 2.91376 R12 2.06572 0.00580 0.02451 0.00000 0.02451 2.09023 R13 2.11053 -0.00409 -0.01807 0.00000 -0.01807 2.09246 R14 2.95624 -0.01704 -0.04653 0.00000 -0.04653 2.90971 R15 2.10171 -0.00616 -0.00770 0.00000 -0.00770 2.09400 R16 2.12372 -0.01259 -0.03446 0.00000 -0.03446 2.08926 A1 1.91576 -0.00271 -0.06513 0.00000 -0.06523 1.85053 A2 1.78304 0.01280 0.12411 0.00000 0.12411 1.90715 A3 2.03264 -0.01207 -0.11692 0.00000 -0.11697 1.91567 A4 1.99836 -0.00765 -0.05627 0.00000 -0.05626 1.94211 A5 1.79171 0.00981 0.12778 0.00000 0.12774 1.91946 A6 1.95082 -0.00179 -0.02346 0.00000 -0.02347 1.92736 A7 1.93847 0.01280 0.10396 0.00000 0.10397 2.04243 A8 2.04718 0.00223 0.04200 0.00000 0.04198 2.08917 A9 2.29741 -0.01503 -0.14587 0.00000 -0.14586 2.15155 A10 2.03897 0.00698 0.10974 0.00000 0.10975 2.14871 A11 2.16628 -0.00535 -0.06457 0.00000 -0.06457 2.10172 A12 2.07632 -0.00153 -0.04368 0.00000 -0.04367 2.03265 A13 1.97432 -0.00647 -0.08973 0.00000 -0.08972 1.88460 A14 1.88499 0.00945 0.04683 0.00000 0.04686 1.93186 A15 1.94774 0.00199 0.03068 0.00000 0.03070 1.97844 A16 1.76627 0.00285 0.08399 0.00000 0.08388 1.85016 A17 1.82771 0.00458 0.07917 0.00000 0.07913 1.90683 A18 2.05684 -0.01333 -0.14949 0.00000 -0.14954 1.90730 A19 1.89034 0.00505 0.00499 0.00000 0.00499 1.89533 A20 1.86139 0.00429 0.03726 0.00000 0.03726 1.89865 A21 2.07536 -0.01326 -0.06508 0.00000 -0.06508 2.01028 A22 1.84668 -0.00176 0.00088 0.00000 0.00089 1.84756 A23 1.88726 0.00308 0.02468 0.00000 0.02469 1.91196 A24 1.89027 0.00357 0.00293 0.00000 0.00291 1.89317 A25 1.91221 0.01662 0.07630 0.00000 0.07628 1.98849 A26 1.93189 -0.00555 -0.03883 0.00000 -0.03882 1.89307 A27 1.93234 -0.00663 -0.02169 0.00000 -0.02169 1.91065 A28 1.90866 -0.00379 -0.00644 0.00000 -0.00646 1.90221 A29 1.94491 -0.00606 -0.03109 0.00000 -0.03109 1.91381 A30 1.83272 0.00451 0.01768 0.00000 0.01770 1.85042 D1 1.73435 0.00331 0.04360 0.00000 0.04361 1.77796 D2 -1.42242 0.00287 0.04954 0.00000 0.04954 -1.37288 D3 -0.33521 0.00221 0.07558 0.00000 0.07558 -0.25963 D4 2.79121 0.00177 0.08152 0.00000 0.08152 2.87272 D5 -2.36308 -0.00404 -0.03337 0.00000 -0.03335 -2.39643 D6 0.76334 -0.00448 -0.02743 0.00000 -0.02742 0.73592 D7 1.20498 0.00253 0.05694 0.00000 0.05691 1.26189 D8 -2.97198 0.00508 0.07244 0.00000 0.07242 -2.89955 D9 -0.94699 0.00325 0.05909 0.00000 0.05906 -0.88793 D10 -2.98505 -0.00052 -0.00683 0.00000 -0.00680 -2.99185 D11 -0.87881 0.00203 0.00867 0.00000 0.00871 -0.87011 D12 1.14617 0.00020 -0.00468 0.00000 -0.00466 1.14152 D13 -0.83506 -0.00453 -0.00677 0.00000 -0.00676 -0.84182 D14 1.27117 -0.00197 0.00873 0.00000 0.00875 1.27992 D15 -2.98703 -0.00380 -0.00462 0.00000 -0.00461 -2.99164 D16 3.10156 0.00213 0.05373 0.00000 0.05368 -3.12795 D17 0.02183 0.00023 0.00775 0.00000 0.00776 0.02959 D18 -0.05899 0.00193 0.06280 0.00000 0.06278 0.00379 D19 -3.13872 0.00003 0.01682 0.00000 0.01686 -3.12186 D20 1.41624 0.00169 0.03411 0.00000 0.03413 1.45037 D21 -2.92701 0.00732 0.11216 0.00000 0.11217 -2.81484 D22 -0.63950 -0.00118 -0.02515 0.00000 -0.02515 -0.66466 D23 -1.66225 -0.00052 -0.01404 0.00000 -0.01405 -1.67630 D24 0.27768 0.00510 0.06402 0.00000 0.06399 0.34167 D25 2.56519 -0.00340 -0.07330 0.00000 -0.07333 2.49185 D26 2.62315 -0.00261 0.01195 0.00000 0.01194 2.63509 D27 -1.67944 -0.00017 0.03443 0.00000 0.03442 -1.64502 D28 0.46135 -0.00113 0.02268 0.00000 0.02268 0.48402 D29 0.48115 0.00121 0.05143 0.00000 0.05146 0.53261 D30 2.46174 0.00365 0.07391 0.00000 0.07394 2.53569 D31 -1.68065 0.00268 0.06217 0.00000 0.06220 -1.61845 D32 -1.46428 0.00115 -0.02015 0.00000 -0.02019 -1.48447 D33 0.51632 0.00359 0.00234 0.00000 0.00229 0.51861 D34 2.65711 0.00262 -0.00941 0.00000 -0.00945 2.64766 D35 0.24017 0.00199 0.00486 0.00000 0.00486 0.24503 D36 -1.88010 0.00076 0.00845 0.00000 0.00846 -1.87164 D37 2.38470 0.00106 0.00841 0.00000 0.00842 2.39312 D38 -1.92314 0.00247 0.02598 0.00000 0.02596 -1.89717 D39 2.23977 0.00125 0.02956 0.00000 0.02956 2.26934 D40 0.22140 0.00154 0.02952 0.00000 0.02952 0.25092 D41 2.36655 0.00115 0.01050 0.00000 0.01048 2.37703 D42 0.24627 -0.00007 0.01408 0.00000 0.01408 0.26035 D43 -1.77211 0.00022 0.01404 0.00000 0.01404 -1.75807 Item Value Threshold Converged? Maximum Force 0.043446 0.000450 NO RMS Force 0.010912 0.000300 NO Maximum Displacement 0.317730 0.001800 NO RMS Displacement 0.065640 0.001200 NO Predicted change in Energy=-1.584117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406125 0.063363 0.380575 2 1 0 1.338394 0.026662 1.487449 3 1 0 2.485702 0.091655 0.141438 4 6 0 0.705879 1.292720 -0.117789 5 1 0 1.328692 2.132892 -0.402696 6 6 0 -0.629110 1.306844 -0.202097 7 1 0 -1.191201 2.160970 -0.566075 8 6 0 -1.430120 0.116296 0.233813 9 1 0 -1.563462 0.177223 1.336233 10 1 0 -2.447449 0.150217 -0.198763 11 6 0 -0.769049 -1.229756 -0.124751 12 1 0 -1.078068 -1.984560 0.622406 13 1 0 -1.174970 -1.579416 -1.093789 14 6 0 0.767356 -1.199809 -0.221720 15 1 0 1.062762 -1.268413 -1.287513 16 1 0 1.188512 -2.096032 0.269951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109552 0.000000 3 H 1.106107 1.769826 0.000000 4 C 1.500010 2.140039 2.162759 0.000000 5 H 2.214150 2.830008 2.408610 1.083955 0.000000 6 C 2.455185 2.892146 3.361065 1.337723 2.134382 7 H 3.470187 3.895007 4.278113 2.133947 2.525340 8 C 2.840532 3.040445 3.916989 2.463755 3.476039 9 H 3.121649 2.909691 4.222627 2.916919 3.900393 10 H 3.897846 4.146226 4.945214 3.354899 4.269875 11 C 2.580482 2.935829 3.522838 2.922045 3.973056 12 H 3.228573 3.260767 4.152403 3.804066 4.878190 13 H 3.396251 3.944525 4.209369 3.569221 4.530692 14 C 1.538306 2.179811 2.180017 2.495452 3.384486 15 H 2.161953 3.074671 2.432374 2.838137 3.524556 16 H 2.173149 2.451651 2.546604 3.444839 4.284379 6 7 8 9 10 6 C 0.000000 7 H 1.085337 0.000000 8 C 1.499679 2.208527 0.000000 9 H 2.124974 2.773554 1.112125 0.000000 10 H 2.155030 2.399210 1.105998 1.771546 0.000000 11 C 2.541634 3.445287 1.541895 2.178338 2.174128 12 H 3.422675 4.314012 2.165304 2.327759 2.665857 13 H 3.069784 3.777464 2.168656 3.023527 2.326350 14 C 2.869462 3.905042 2.601642 3.123483 3.486842 15 H 3.266880 4.166712 3.232076 3.983837 3.939476 16 H 3.886662 4.948135 3.428255 3.725319 4.299481 11 12 13 14 15 11 C 0.000000 12 H 1.106103 0.000000 13 H 1.107281 1.766029 0.000000 14 C 1.539753 2.175770 2.162692 0.000000 15 H 2.170033 2.956993 2.267532 1.108100 0.000000 16 H 2.176756 2.296527 2.777180 1.105590 1.768180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401317 -0.176422 0.340512 2 1 0 1.359620 -0.205187 1.448907 3 1 0 2.462645 -0.332144 0.070683 4 6 0 0.907723 1.156396 -0.139063 5 1 0 1.656684 1.878837 -0.442533 6 6 0 -0.407044 1.398782 -0.185318 7 1 0 -0.824916 2.337773 -0.534081 8 6 0 -1.387132 0.361006 0.274560 9 1 0 -1.476885 0.439662 1.380263 10 1 0 -2.395502 0.569924 -0.128893 11 6 0 -0.976286 -1.076858 -0.101198 12 1 0 -1.388542 -1.770561 0.655298 13 1 0 -1.463227 -1.348339 -1.057889 14 6 0 0.539261 -1.309559 -0.241935 15 1 0 0.788351 -1.423615 -1.315635 16 1 0 0.814742 -2.266424 0.238533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6265591 4.5852283 2.5769267 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4582957228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.000183 0.000085 -0.012879 Ang= 1.48 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963883 -0.005697 -0.005079 0.266216 Ang= -30.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.183942084553E-02 A.U. after 8 cycles NFock= 7 Conv=0.83D-08 -V/T= 0.9999 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 0.000398121 -0.000226215 -0.000030090 2 1 -0.000095663 0.000144467 0.000327492 3 1 -0.000214490 -0.000090670 -0.000117040 4 6 -0.000398334 0.000298460 -0.000027852 5 1 0.000115558 0.000114962 -0.000020575 6 6 0.000361756 0.000137666 -0.000187580 7 1 0.000151352 -0.000008598 0.000135041 8 6 0.000180165 -0.000171263 -0.000019905 9 1 -0.000134488 -0.000173191 -0.000274301 10 1 -0.000356591 0.000045019 0.000044254 11 6 0.000041787 -0.000047846 0.000210491 12 1 0.000034063 -0.000061668 0.000064359 13 1 -0.000116516 0.000012133 0.000027550 14 6 0.000110800 -0.000094125 -0.000122249 15 1 -0.000088898 0.000031589 0.000041638 16 1 0.000011378 0.000089279 -0.000051232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398334 RMS 0.000168544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403820 RMS 0.000103173 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 11 13 ITU= 0 0 1 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.26656 0.00000 0.00638 0.01288 0.01485 Eigenvalues --- 0.02173 0.02833 0.03214 0.03587 0.04573 Eigenvalues --- 0.04733 0.05141 0.05746 0.05932 0.08458 Eigenvalues --- 0.08578 0.08854 0.09360 0.10035 0.10325 Eigenvalues --- 0.11287 0.12556 0.14628 0.16230 0.18816 Eigenvalues --- 0.20001 0.21803 0.26731 0.28330 0.29154 Eigenvalues --- 0.30160 0.32436 0.32759 0.32859 0.32988 Eigenvalues --- 0.33047 0.33280 0.33660 0.34815 0.35406 Eigenvalues --- 0.41831 0.55795 RFO step: Lambda=-2.66557908D-01 EMin=-2.66556117D-01 I= 1 Eig= -2.67D-01 Dot1= -4.14D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.14D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.32D-04. Quartic linear search produced a step of 0.00003. Maximum step size ( 0.284) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08408444 RMS(Int)= 0.01169897 Iteration 2 RMS(Cart)= 0.01521818 RMS(Int)= 0.00051954 Iteration 3 RMS(Cart)= 0.00005381 RMS(Int)= 0.00051787 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00051787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09675 0.00033 0.00000 0.21095 0.21095 2.30770 R2 2.09024 -0.00019 0.00000 -0.04355 -0.04355 2.04669 R3 2.83461 0.00025 0.00000 0.31302 0.31371 3.14832 R4 2.90698 0.00007 0.00000 0.15920 0.15930 3.06628 R5 2.04838 0.00016 0.00000 0.09071 0.09071 2.13909 R6 2.52793 -0.00022 0.00000 0.13536 0.13603 2.66396 R7 2.05099 -0.00013 0.00000 -0.02244 -0.02244 2.02855 R8 2.83398 0.00040 0.00000 0.17060 0.17058 3.00457 R9 2.10161 -0.00027 0.00000 -0.16304 -0.16304 1.93857 R10 2.09003 0.00031 0.00000 0.09924 0.09924 2.18927 R11 2.91376 -0.00002 0.00000 0.08221 0.08150 2.99526 R12 2.09023 0.00008 0.00000 0.03275 0.03275 2.12298 R13 2.09246 0.00001 0.00000 0.01741 0.01741 2.10987 R14 2.90971 0.00007 0.00000 0.13672 0.13603 3.04574 R15 2.09400 -0.00007 0.00000 -0.00826 -0.00826 2.08575 R16 2.08926 -0.00009 0.00000 -0.00100 -0.00100 2.08826 A1 1.85053 0.00007 0.00000 -0.00003 0.00072 1.85125 A2 1.90715 -0.00009 0.00000 -0.03060 -0.03125 1.87590 A3 1.91567 0.00007 0.00000 0.04089 0.04142 1.95709 A4 1.94211 0.00000 0.00000 0.03264 0.03282 1.97493 A5 1.91946 -0.00009 0.00000 -0.05514 -0.05543 1.86403 A6 1.92736 0.00004 0.00000 0.01237 0.01281 1.94017 A7 2.04243 0.00001 0.00000 0.04020 0.03939 2.08182 A8 2.08917 -0.00008 0.00000 -0.04535 -0.04451 2.04466 A9 2.15155 0.00007 0.00000 0.00481 0.00407 2.15562 A10 2.14871 -0.00015 0.00000 -0.03742 -0.03786 2.11086 A11 2.10172 0.00008 0.00000 0.01883 0.01883 2.12055 A12 2.03265 0.00007 0.00000 0.01921 0.01874 2.05139 A13 1.88460 0.00007 0.00000 0.02419 0.02484 1.90944 A14 1.93186 0.00004 0.00000 0.01880 0.01799 1.94985 A15 1.97844 0.00002 0.00000 0.03426 0.03292 2.01136 A16 1.85016 -0.00010 0.00000 -0.02672 -0.02719 1.82297 A17 1.90683 -0.00013 0.00000 -0.07673 -0.07631 1.83052 A18 1.90730 0.00008 0.00000 0.02019 0.01887 1.92617 A19 1.89533 0.00004 0.00000 0.01807 0.01836 1.91368 A20 1.89865 -0.00005 0.00000 -0.06018 -0.05969 1.83896 A21 2.01028 -0.00004 0.00000 0.03358 0.03207 2.04235 A22 1.84756 -0.00001 0.00000 -0.00126 -0.00133 1.84623 A23 1.91196 0.00001 0.00000 -0.02106 -0.02071 1.89125 A24 1.89317 0.00005 0.00000 0.02770 0.02838 1.92156 A25 1.98849 0.00004 0.00000 -0.00740 -0.00763 1.98085 A26 1.89307 0.00000 0.00000 0.02333 0.02313 1.91620 A27 1.91065 -0.00003 0.00000 -0.01145 -0.01132 1.89933 A28 1.90221 -0.00004 0.00000 -0.02896 -0.02892 1.87329 A29 1.91381 0.00000 0.00000 0.03404 0.03439 1.94821 A30 1.85042 0.00002 0.00000 -0.01015 -0.00990 1.84052 D1 1.77796 -0.00006 0.00000 -0.02323 -0.02291 1.75505 D2 -1.37288 -0.00008 0.00000 -0.06236 -0.06204 -1.43492 D3 -0.25963 -0.00010 0.00000 -0.02365 -0.02324 -0.28286 D4 2.87272 -0.00012 0.00000 -0.06277 -0.06236 2.81036 D5 -2.39643 -0.00001 0.00000 0.01555 0.01607 -2.38036 D6 0.73592 -0.00003 0.00000 -0.02358 -0.02306 0.71286 D7 1.26189 -0.00006 0.00000 0.01597 0.01670 1.27859 D8 -2.89955 -0.00008 0.00000 -0.00908 -0.00876 -2.90831 D9 -0.88793 -0.00007 0.00000 -0.01449 -0.01409 -0.90202 D10 -2.99185 0.00001 0.00000 0.00778 0.00802 -2.98383 D11 -0.87011 0.00000 0.00000 -0.01728 -0.01744 -0.88755 D12 1.14152 0.00000 0.00000 -0.02269 -0.02278 1.11874 D13 -0.84182 -0.00002 0.00000 0.01978 0.01999 -0.82184 D14 1.27992 -0.00004 0.00000 -0.00528 -0.00547 1.27445 D15 -2.99164 -0.00003 0.00000 -0.01069 -0.01081 -3.00245 D16 -3.12795 -0.00007 0.00000 0.02593 0.02513 -3.10282 D17 0.02959 -0.00004 0.00000 -0.02199 -0.02147 0.00812 D18 0.00379 -0.00008 0.00000 -0.01559 -0.01562 -0.01183 D19 -3.12186 -0.00005 0.00000 -0.06350 -0.06222 3.09911 D20 1.45037 -0.00003 0.00000 -0.00319 -0.00322 1.44715 D21 -2.81484 -0.00008 0.00000 -0.01114 -0.01140 -2.82624 D22 -0.66466 0.00007 0.00000 0.05486 0.05503 -0.60963 D23 -1.67630 0.00000 0.00000 -0.04752 -0.04779 -1.72409 D24 0.34167 -0.00005 0.00000 -0.05546 -0.05597 0.28571 D25 2.49185 0.00010 0.00000 0.01054 0.01046 2.50232 D26 2.63509 -0.00008 0.00000 -0.02751 -0.02822 2.60686 D27 -1.64502 -0.00010 0.00000 -0.05117 -0.05163 -1.69666 D28 0.48402 -0.00010 0.00000 -0.03785 -0.03930 0.44473 D29 0.53261 -0.00009 0.00000 -0.02669 -0.02627 0.50633 D30 2.53569 -0.00011 0.00000 -0.05035 -0.04969 2.48600 D31 -1.61845 -0.00011 0.00000 -0.03702 -0.03735 -1.65580 D32 -1.48447 0.00005 0.00000 0.03664 0.03670 -1.44777 D33 0.51861 0.00003 0.00000 0.01298 0.01329 0.53190 D34 2.64766 0.00003 0.00000 0.02631 0.02562 2.67328 D35 0.24503 0.00003 0.00000 0.01615 0.01573 0.26076 D36 -1.87164 0.00002 0.00000 0.01226 0.01194 -1.85970 D37 2.39312 0.00002 0.00000 0.02184 0.02173 2.41485 D38 -1.89717 -0.00001 0.00000 -0.01548 -0.01557 -1.91275 D39 2.26934 -0.00001 0.00000 -0.01936 -0.01936 2.24998 D40 0.25092 -0.00001 0.00000 -0.00978 -0.00957 0.24135 D41 2.37703 -0.00003 0.00000 -0.01790 -0.01808 2.35895 D42 0.26035 -0.00003 0.00000 -0.02178 -0.02186 0.23849 D43 -1.75807 -0.00003 0.00000 -0.01220 -0.01207 -1.77014 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.355378 0.001800 NO RMS Displacement 0.092686 0.001200 NO Predicted change in Energy=-4.832753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501606 0.050018 0.402291 2 1 0 1.467099 0.054366 1.622976 3 1 0 2.549755 0.012076 0.132157 4 6 0 0.738909 1.434217 -0.124869 5 1 0 1.363204 2.320950 -0.449355 6 6 0 -0.668732 1.405864 -0.195748 7 1 0 -1.220168 2.251526 -0.560575 8 6 0 -1.495552 0.113007 0.219973 9 1 0 -1.623013 0.102708 1.237820 10 1 0 -2.572632 0.137652 -0.205988 11 6 0 -0.800668 -1.271080 -0.117269 12 1 0 -1.107383 -2.042129 0.640036 13 1 0 -1.250509 -1.599964 -1.084760 14 6 0 0.807511 -1.276104 -0.224189 15 1 0 1.065657 -1.363178 -1.293767 16 1 0 1.244910 -2.169074 0.257941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.221180 0.000000 3 H 1.083064 1.842953 0.000000 4 C 1.666017 2.342907 2.316832 0.000000 5 H 2.429319 3.072906 2.660255 1.131958 0.000000 6 C 2.627991 3.113853 3.522616 1.409709 2.242869 7 H 3.630676 4.100831 4.439295 2.166984 2.586697 8 C 3.003358 3.278590 4.047518 2.618650 3.673622 9 H 3.234831 3.114398 4.317719 3.034554 4.084685 10 H 4.120328 4.435254 5.135072 3.557242 4.507419 11 C 2.704757 3.150878 3.596392 3.112714 4.206579 12 H 3.352674 3.462574 4.225205 4.009845 5.130987 13 H 3.536651 4.177803 4.303669 3.753056 4.754872 14 C 1.622604 2.370069 2.195860 2.713007 3.646682 15 H 2.250286 3.267718 2.475304 3.049345 3.791354 16 H 2.238548 2.618468 2.544770 3.658727 4.546930 6 7 8 9 10 6 C 0.000000 7 H 1.073464 0.000000 8 C 1.589948 2.293110 0.000000 9 H 2.159627 2.830888 1.025849 0.000000 10 H 2.287642 2.534433 1.158513 1.728461 0.000000 11 C 2.681343 3.575088 1.585021 2.097573 2.265448 12 H 3.574858 4.459782 2.229740 2.285508 2.759376 13 H 3.188074 3.887116 2.167174 2.903830 2.353627 14 C 3.061544 4.082745 2.725987 3.153735 3.663933 15 H 3.446932 4.339199 3.321192 3.973248 4.083246 16 H 4.080201 5.127210 3.566436 3.787630 4.484400 11 12 13 14 15 11 C 0.000000 12 H 1.123433 0.000000 13 H 1.116494 1.786313 0.000000 14 C 1.611737 2.236180 2.254088 0.000000 15 H 2.208121 2.987084 2.337600 1.103729 0.000000 16 H 2.265296 2.386503 2.890302 1.105062 1.757668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008434 -1.120789 0.342265 2 1 0 1.015101 -1.132878 1.563368 3 1 0 1.654518 -1.932367 0.030906 4 6 0 1.554286 0.375495 -0.146400 5 1 0 2.626912 0.488391 -0.489997 6 6 0 0.617166 1.428511 -0.162035 7 1 0 0.894241 2.409005 -0.499948 8 6 0 -0.893776 1.202500 0.278317 9 1 0 -0.962887 1.258323 1.300311 10 1 0 -1.583450 2.050862 -0.104809 11 6 0 -1.501826 -0.213090 -0.094071 12 1 0 -2.271148 -0.506598 0.670192 13 1 0 -2.064373 -0.052531 -1.045029 14 6 0 -0.463609 -1.434101 -0.264174 15 1 0 -0.384750 -1.650692 -1.343567 16 1 0 -0.848223 -2.362675 0.195157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2005265 4.0984154 2.2996966 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1317827334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.940850 -0.005875 -0.002369 0.338764 Ang= -39.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.537124234162E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0026 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 -0.056469326 0.023403167 0.004965004 2 1 -0.004539309 -0.000982765 -0.055533372 3 1 0.000684030 0.007169278 -0.002291760 4 6 -0.044454727 -0.057495187 0.012718512 5 1 -0.014879339 -0.027580427 0.011868724 6 6 0.067859772 -0.044274972 0.012265965 7 1 -0.002678711 -0.001961776 0.001894932 8 6 0.027233813 0.014745953 -0.049133684 9 1 -0.004596135 0.007503595 0.041353981 10 1 0.028698509 0.001178957 0.003005673 11 6 0.019529786 0.014279778 -0.004101059 12 1 0.003954173 0.010875213 -0.006302702 13 1 0.008975864 -0.000005916 0.005040515 14 6 -0.023751884 0.042377244 0.019408035 15 1 0.000223183 0.005113115 0.003313881 16 1 -0.005789699 0.005654743 0.001527354 ------------------------------------------------------------------- Cartesian Forces: Max 0.067859772 RMS 0.024974553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095217478 RMS 0.020291691 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 11 14 13 ITU= 0 0 0 1 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99682. Iteration 1 RMS(Cart)= 0.08363788 RMS(Int)= 0.01185428 Iteration 2 RMS(Cart)= 0.01574241 RMS(Int)= 0.00003580 Iteration 3 RMS(Cart)= 0.00005323 RMS(Int)= 0.00000164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30770 -0.05539 -0.21028 0.00000 -0.21028 2.09742 R2 2.04669 0.00098 0.04341 0.00000 0.04341 2.09010 R3 3.14832 -0.09047 -0.31271 0.00000 -0.31271 2.83560 R4 3.06628 -0.05901 -0.15879 0.00000 -0.15879 2.90748 R5 2.13909 -0.03321 -0.09042 0.00000 -0.09042 2.04867 R6 2.66396 -0.09522 -0.13560 0.00000 -0.13560 2.52836 R7 2.02855 -0.00081 0.02237 0.00000 0.02237 2.05092 R8 3.00457 -0.06124 -0.17004 0.00000 -0.17004 2.83453 R9 1.93857 0.04153 0.16252 0.00000 0.16252 2.10109 R10 2.18927 -0.02776 -0.09892 0.00000 -0.09892 2.09035 R11 2.99526 -0.03470 -0.08124 0.00000 -0.08123 2.91402 R12 2.12298 -0.01279 -0.03264 0.00000 -0.03264 2.09034 R13 2.10987 -0.00798 -0.01736 0.00000 -0.01736 2.09251 R14 3.04574 -0.05399 -0.13560 0.00000 -0.13560 2.91015 R15 2.08575 -0.00356 0.00823 0.00000 0.00823 2.09398 R16 2.08826 -0.00619 0.00099 0.00000 0.00099 2.08926 A1 1.85125 0.00244 -0.00071 0.00000 -0.00072 1.85053 A2 1.87590 -0.00076 0.03115 0.00000 0.03115 1.90706 A3 1.95709 -0.00093 -0.04129 0.00000 -0.04129 1.91580 A4 1.97493 -0.00387 -0.03272 0.00000 -0.03272 1.94221 A5 1.86403 0.00343 0.05525 0.00000 0.05525 1.91928 A6 1.94017 -0.00028 -0.01277 0.00000 -0.01278 1.92740 A7 2.08182 -0.01063 -0.03927 0.00000 -0.03926 2.04256 A8 2.04466 0.01203 0.04437 0.00000 0.04437 2.08902 A9 2.15562 -0.00128 -0.00406 0.00000 -0.00406 2.15156 A10 2.11086 0.00216 0.03774 0.00000 0.03774 2.14859 A11 2.12055 0.00283 -0.01877 0.00000 -0.01877 2.10178 A12 2.05139 -0.00489 -0.01868 0.00000 -0.01868 2.03271 A13 1.90944 -0.00342 -0.02476 0.00000 -0.02476 1.88468 A14 1.94985 -0.00062 -0.01794 0.00000 -0.01793 1.93192 A15 2.01136 -0.00464 -0.03282 0.00000 -0.03281 1.97854 A16 1.82297 0.00151 0.02710 0.00000 0.02710 1.85007 A17 1.83052 0.00915 0.07607 0.00000 0.07607 1.90659 A18 1.92617 -0.00084 -0.01881 0.00000 -0.01880 1.90736 A19 1.91368 0.00146 -0.01830 0.00000 -0.01830 1.89538 A20 1.83896 0.00900 0.05950 0.00000 0.05950 1.89846 A21 2.04235 -0.01216 -0.03197 0.00000 -0.03197 2.01039 A22 1.84623 -0.00060 0.00133 0.00000 0.00133 1.84756 A23 1.89125 0.00545 0.02065 0.00000 0.02065 1.91189 A24 1.92156 -0.00225 -0.02829 0.00000 -0.02829 1.89326 A25 1.98085 -0.00059 0.00761 0.00000 0.00761 1.98846 A26 1.91620 -0.00279 -0.02306 0.00000 -0.02306 1.89314 A27 1.89933 0.00114 0.01128 0.00000 0.01128 1.91061 A28 1.87329 0.00172 0.02883 0.00000 0.02883 1.90211 A29 1.94821 -0.00162 -0.03428 0.00000 -0.03428 1.91392 A30 1.84052 0.00228 0.00987 0.00000 0.00987 1.85039 D1 1.75505 0.00242 0.02284 0.00000 0.02284 1.77789 D2 -1.43492 0.00511 0.06185 0.00000 0.06185 -1.37308 D3 -0.28286 0.00212 0.02316 0.00000 0.02316 -0.25970 D4 2.81036 0.00481 0.06217 0.00000 0.06216 2.87252 D5 -2.38036 0.00058 -0.01602 0.00000 -0.01602 -2.39638 D6 0.71286 0.00327 0.02298 0.00000 0.02298 0.73584 D7 1.27859 -0.00188 -0.01665 0.00000 -0.01665 1.26194 D8 -2.90831 -0.00205 0.00873 0.00000 0.00873 -2.89958 D9 -0.90202 -0.00022 0.01405 0.00000 0.01405 -0.88798 D10 -2.98383 0.00261 -0.00799 0.00000 -0.00799 -2.99183 D11 -0.88755 0.00243 0.01739 0.00000 0.01739 -0.87016 D12 1.11874 0.00427 0.02270 0.00000 0.02270 1.14144 D13 -0.82184 -0.00007 -0.01992 0.00000 -0.01992 -0.84176 D14 1.27445 -0.00024 0.00546 0.00000 0.00546 1.27990 D15 -3.00245 0.00160 0.01077 0.00000 0.01077 -2.99167 D16 -3.10282 -0.00049 -0.02505 0.00000 -0.02505 -3.12787 D17 0.00812 0.00321 0.02140 0.00000 0.02140 0.02952 D18 -0.01183 0.00207 0.01557 0.00000 0.01557 0.00374 D19 3.09911 0.00577 0.06202 0.00000 0.06202 -3.12206 D20 1.44715 -0.00012 0.00321 0.00000 0.00321 1.45036 D21 -2.82624 -0.00069 0.01136 0.00000 0.01136 -2.81487 D22 -0.60963 -0.00638 -0.05486 0.00000 -0.05486 -0.66448 D23 -1.72409 0.00358 0.04764 0.00000 0.04764 -1.67645 D24 0.28571 0.00300 0.05579 0.00000 0.05579 0.34150 D25 2.50232 -0.00268 -0.01043 0.00000 -0.01043 2.49189 D26 2.60686 -0.00058 0.02813 0.00000 0.02814 2.63500 D27 -1.69666 0.00397 0.05147 0.00000 0.05147 -1.64518 D28 0.44473 0.00014 0.03917 0.00000 0.03918 0.48390 D29 0.50633 -0.00002 0.02619 0.00000 0.02619 0.53252 D30 2.48600 0.00453 0.04953 0.00000 0.04952 2.53553 D31 -1.65580 0.00069 0.03723 0.00000 0.03723 -1.61857 D32 -1.44777 -0.00604 -0.03658 0.00000 -0.03658 -1.48435 D33 0.53190 -0.00149 -0.01324 0.00000 -0.01324 0.51865 D34 2.67328 -0.00533 -0.02554 0.00000 -0.02554 2.64774 D35 0.26076 -0.00215 -0.01568 0.00000 -0.01567 0.24509 D36 -1.85970 0.00052 -0.01190 0.00000 -0.01190 -1.87160 D37 2.41485 -0.00235 -0.02166 0.00000 -0.02166 2.39319 D38 -1.91275 0.00042 0.01552 0.00000 0.01552 -1.89722 D39 2.24998 0.00309 0.01929 0.00000 0.01929 2.26928 D40 0.24135 0.00022 0.00954 0.00000 0.00954 0.25089 D41 2.35895 -0.00072 0.01802 0.00000 0.01802 2.37697 D42 0.23849 0.00196 0.02179 0.00000 0.02179 0.26028 D43 -1.77014 -0.00092 0.01204 0.00000 0.01203 -1.75811 Item Value Threshold Converged? Maximum Force 0.095217 0.000450 NO RMS Force 0.020292 0.000300 NO Maximum Displacement 0.354482 0.001800 NO RMS Displacement 0.092391 0.001200 NO Predicted change in Energy=-4.296756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406453 0.063206 0.380623 2 1 0 1.338827 0.026645 1.487865 3 1 0 2.485937 0.091183 0.141368 4 6 0 0.706105 1.293105 -0.117847 5 1 0 1.328997 2.133366 -0.402902 6 6 0 -0.629117 1.307215 -0.202094 7 1 0 -1.191107 2.161356 -0.566077 8 6 0 -1.430308 0.116417 0.233789 9 1 0 -1.563613 0.177127 1.335948 10 1 0 -2.447831 0.150391 -0.198754 11 6 0 -0.769248 -1.229820 -0.124699 12 1 0 -1.078315 -1.984637 0.622506 13 1 0 -1.175355 -1.579395 -1.093724 14 6 0 0.767389 -1.200117 -0.221723 15 1 0 1.062655 -1.268824 -1.287533 16 1 0 1.188523 -2.096361 0.269926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109907 0.000000 3 H 1.106034 1.770051 0.000000 4 C 1.500537 2.140694 2.163241 0.000000 5 H 2.214830 2.830790 2.409409 1.084108 0.000000 6 C 2.455741 2.892857 3.361586 1.337951 2.134728 7 H 3.470705 3.895669 4.278639 2.134053 2.525536 8 C 2.841057 3.041196 3.917417 2.464245 3.476669 9 H 3.122005 2.910305 4.222945 2.917284 3.900983 10 H 3.898562 4.147140 4.945832 3.355541 4.270632 11 C 2.580881 2.936502 3.523077 2.922647 3.973796 12 H 3.228970 3.261392 4.152640 3.804717 4.878993 13 H 3.396700 3.945260 4.209672 3.569801 4.531402 14 C 1.538575 2.180408 2.180069 2.496138 3.385313 15 H 2.162232 3.075280 2.432512 2.838798 3.525395 16 H 2.173357 2.452167 2.546598 3.445515 4.285210 6 7 8 9 10 6 C 0.000000 7 H 1.085299 0.000000 8 C 1.499966 2.208796 0.000000 9 H 2.125077 2.773739 1.111850 0.000000 10 H 2.155452 2.399638 1.106165 1.771403 0.000000 11 C 2.542080 3.445701 1.542034 2.178074 2.174421 12 H 3.423161 4.314477 2.165509 2.327603 2.666156 13 H 3.070162 3.777813 2.168656 3.023148 2.326441 14 C 2.870074 3.905610 2.602042 3.123573 3.487411 15 H 3.267453 4.167263 3.232364 3.983806 3.939939 16 H 3.887280 4.948706 3.428698 3.725507 4.300073 11 12 13 14 15 11 C 0.000000 12 H 1.106158 0.000000 13 H 1.107310 1.766094 0.000000 14 C 1.539983 2.175964 2.162981 0.000000 15 H 2.170155 2.957092 2.267753 1.108086 0.000000 16 H 2.177037 2.296813 2.777537 1.105588 1.768146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401562 -0.176924 0.340523 2 1 0 1.360011 -0.205617 1.449281 3 1 0 2.462710 -0.333111 0.070556 4 6 0 0.908181 1.156553 -0.139087 5 1 0 1.657351 1.878955 -0.442681 6 6 0 -0.406775 1.399194 -0.185243 7 1 0 -0.824388 2.338272 -0.533965 8 6 0 -1.387258 0.361350 0.274576 9 1 0 -1.476992 0.439748 1.380023 10 1 0 -2.395778 0.570547 -0.128815 11 6 0 -0.976707 -1.076747 -0.101180 12 1 0 -1.389120 -1.770421 0.655338 13 1 0 -1.463874 -1.347982 -1.057860 14 6 0 0.538983 -1.309984 -0.242011 15 1 0 0.787883 -1.424107 -1.315732 16 1 0 0.814281 -2.266935 0.238386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6249277 4.5837218 2.5759684 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4437425576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000014 0.000129 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.940894 0.005854 0.002362 -0.338643 Ang= 39.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.184007427379E-02 A.U. after 6 cycles NFock= 5 Conv=0.45D-08 -V/T= 0.9999 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 0.000137177 -0.000083967 -0.000053251 2 1 -0.000108404 0.000148676 0.000114387 3 1 -0.000218773 -0.000064611 -0.000123451 4 6 -0.000534849 0.000014312 0.000054130 5 1 0.000061043 0.000014061 0.000021029 6 6 0.000616641 -0.000050898 -0.000125378 7 1 0.000142784 -0.000016733 0.000141897 8 6 0.000296446 -0.000109296 -0.000183917 9 1 -0.000146061 -0.000143102 -0.000156098 10 1 -0.000254281 0.000048077 0.000056674 11 6 0.000124751 0.000016958 0.000199160 12 1 0.000047613 -0.000025112 0.000042950 13 1 -0.000086104 0.000013380 0.000045448 14 6 0.000019509 0.000079758 -0.000041316 15 1 -0.000088699 0.000049260 0.000054714 16 1 -0.000008793 0.000109238 -0.000046978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616641 RMS 0.000161486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587475 RMS 0.000100012 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 11 14 13 15 ITU= 0 0 0 0 1 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00622 0.01295 0.01456 0.02197 Eigenvalues --- 0.02857 0.03104 0.03503 0.04450 0.04726 Eigenvalues --- 0.05106 0.05535 0.05765 0.07656 0.08516 Eigenvalues --- 0.08783 0.09230 0.10047 0.10114 0.11177 Eigenvalues --- 0.12553 0.15368 0.16165 0.18794 0.20197 Eigenvalues --- 0.21871 0.26935 0.28332 0.29548 0.32104 Eigenvalues --- 0.32332 0.32729 0.32862 0.32946 0.33052 Eigenvalues --- 0.33456 0.33999 0.34865 0.35589 0.39978 Eigenvalues --- 0.44339 0.77108 RFO step: Lambda=-1.13808890D-04 EMin= 3.03149913D-06 Quartic linear search produced a step of -0.00929. Iteration 1 RMS(Cart)= 0.08970457 RMS(Int)= 0.00819894 Iteration 2 RMS(Cart)= 0.00866129 RMS(Int)= 0.00136732 Iteration 3 RMS(Cart)= 0.00006006 RMS(Int)= 0.00136612 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09742 0.00012 -0.00001 -0.00599 -0.00599 2.09143 R2 2.09010 -0.00019 0.00000 0.00294 0.00295 2.09305 R3 2.83560 -0.00018 -0.00001 0.00427 0.00501 2.84061 R4 2.90748 -0.00016 0.00000 -0.00044 -0.00055 2.90694 R5 2.04867 0.00004 0.00000 -0.00215 -0.00216 2.04651 R6 2.52836 -0.00059 0.00000 0.00160 0.00288 2.53124 R7 2.05092 -0.00013 0.00000 0.00422 0.00422 2.05514 R8 2.83453 0.00015 -0.00001 -0.00029 0.00028 2.83481 R9 2.10109 -0.00015 0.00000 0.00655 0.00655 2.10765 R10 2.09035 0.00021 0.00000 -0.00256 -0.00256 2.08779 R11 2.91402 -0.00016 0.00000 0.00375 0.00280 2.91682 R12 2.09034 0.00003 0.00000 0.00046 0.00045 2.09079 R13 2.09251 -0.00001 0.00000 -0.00020 -0.00020 2.09231 R14 2.91015 -0.00014 0.00000 -0.00081 -0.00216 2.90798 R15 2.09398 -0.00008 0.00000 0.00071 0.00071 2.09468 R16 2.08926 -0.00011 0.00000 0.00035 0.00035 2.08961 A1 1.85053 0.00008 0.00000 0.00230 0.00195 1.85248 A2 1.90706 -0.00009 0.00000 0.00774 0.00800 1.91505 A3 1.91580 0.00007 0.00000 0.00262 0.00296 1.91877 A4 1.94221 -0.00002 0.00000 0.00209 0.00321 1.94543 A5 1.91928 -0.00008 0.00000 0.00721 0.00812 1.92740 A6 1.92740 0.00004 0.00000 -0.02082 -0.02311 1.90429 A7 2.04256 -0.00004 0.00000 -0.00115 -0.00052 2.04204 A8 2.08902 -0.00002 0.00000 -0.00096 -0.00224 2.08678 A9 2.15156 0.00006 0.00000 0.00206 0.00269 2.15426 A10 2.14859 -0.00014 0.00000 -0.00737 -0.00673 2.14186 A11 2.10178 0.00009 0.00000 0.01278 0.01134 2.11312 A12 2.03271 0.00005 0.00000 -0.00571 -0.00512 2.02759 A13 1.88468 0.00006 0.00000 -0.00968 -0.00822 1.87646 A14 1.93192 0.00005 0.00000 -0.00604 -0.00489 1.92702 A15 1.97854 -0.00001 0.00000 0.02139 0.01710 1.99564 A16 1.85007 -0.00009 0.00000 -0.00037 -0.00096 1.84911 A17 1.90659 -0.00010 0.00000 -0.00415 -0.00349 1.90310 A18 1.90736 0.00008 0.00000 -0.00267 -0.00088 1.90648 A19 1.89538 0.00005 0.00000 -0.00586 -0.00376 1.89162 A20 1.89846 -0.00001 0.00000 0.00644 0.00849 1.90695 A21 2.01039 -0.00010 0.00000 0.00318 -0.00364 2.00674 A22 1.84756 -0.00002 0.00000 0.00031 -0.00069 1.84687 A23 1.91189 0.00004 0.00000 -0.00031 0.00159 1.91348 A24 1.89326 0.00005 0.00000 -0.00389 -0.00170 1.89157 A25 1.98846 0.00004 0.00000 -0.01667 -0.02224 1.96623 A26 1.89314 -0.00001 0.00000 0.00033 0.00199 1.89514 A27 1.91061 -0.00002 0.00000 0.00960 0.01128 1.92189 A28 1.90211 -0.00003 0.00000 0.00732 0.00852 1.91063 A29 1.91392 0.00000 0.00000 -0.00129 0.00085 1.91477 A30 1.85039 0.00002 0.00000 0.00201 0.00114 1.85153 D1 1.77789 -0.00006 0.00000 0.00846 0.00886 1.78674 D2 -1.37308 -0.00006 0.00000 0.00283 0.00287 -1.37021 D3 -0.25970 -0.00009 0.00000 -0.00032 -0.00041 -0.26011 D4 2.87252 -0.00010 0.00000 -0.00595 -0.00640 2.86612 D5 -2.39638 0.00000 0.00000 0.00358 0.00309 -2.39329 D6 0.73584 -0.00001 0.00000 -0.00205 -0.00290 0.73295 D7 1.26194 -0.00007 0.00000 -0.12537 -0.12516 1.13678 D8 -2.89958 -0.00009 0.00000 -0.12683 -0.12752 -3.02710 D9 -0.88798 -0.00008 0.00000 -0.11911 -0.11892 -1.00690 D10 -2.99183 0.00002 0.00000 -0.11687 -0.11626 -3.10809 D11 -0.87016 0.00000 0.00000 -0.11833 -0.11862 -0.98878 D12 1.14144 0.00002 0.00000 -0.11061 -0.11003 1.03142 D13 -0.84176 -0.00002 0.00000 -0.12341 -0.12234 -0.96410 D14 1.27990 -0.00004 0.00000 -0.12488 -0.12470 1.15521 D15 -2.99167 -0.00003 0.00000 -0.11716 -0.11610 -3.10778 D16 -3.12787 -0.00007 0.00000 -0.00071 -0.00011 -3.12798 D17 0.02952 -0.00002 0.00000 0.02314 0.02315 0.05267 D18 0.00374 -0.00008 0.00000 -0.00673 -0.00652 -0.00278 D19 -3.12206 -0.00003 0.00000 0.01712 0.01674 -3.10532 D20 1.45036 -0.00004 0.00000 0.07139 0.07159 1.52195 D21 -2.81487 -0.00009 0.00000 0.06212 0.06318 -2.75169 D22 -0.66448 0.00005 0.00000 0.06972 0.07088 -0.59360 D23 -1.67645 0.00001 0.00000 0.09374 0.09342 -1.58303 D24 0.34150 -0.00004 0.00000 0.08447 0.08501 0.42651 D25 2.49189 0.00009 0.00000 0.09206 0.09271 2.58460 D26 2.63500 -0.00009 0.00000 -0.19325 -0.19382 2.44118 D27 -1.64518 -0.00009 0.00000 -0.19259 -0.19216 -1.83735 D28 0.48390 -0.00011 0.00000 -0.19052 -0.19041 0.29350 D29 0.53252 -0.00009 0.00000 -0.19209 -0.19213 0.34039 D30 2.53553 -0.00010 0.00000 -0.19144 -0.19047 2.34505 D31 -1.61857 -0.00011 0.00000 -0.18936 -0.18872 -1.80729 D32 -1.48435 0.00002 0.00000 -0.18788 -0.18857 -1.67292 D33 0.51865 0.00002 0.00000 -0.18722 -0.18691 0.33174 D34 2.64774 0.00001 0.00000 -0.18514 -0.18516 2.46258 D35 0.24509 0.00001 0.00000 0.21466 0.21433 0.45941 D36 -1.87160 0.00002 0.00000 0.22011 0.22054 -1.65106 D37 2.39319 0.00001 0.00000 0.21430 0.21387 2.60707 D38 -1.89722 -0.00001 0.00000 0.22034 0.22067 -1.67655 D39 2.26928 0.00000 0.00000 0.22579 0.22689 2.49616 D40 0.25089 -0.00001 0.00000 0.21998 0.22022 0.47111 D41 2.37697 -0.00003 0.00000 0.22227 0.22157 2.59854 D42 0.26028 -0.00003 0.00000 0.22772 0.22779 0.48807 D43 -1.75811 -0.00004 0.00000 0.22191 0.22112 -1.53699 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.334596 0.001800 NO RMS Displacement 0.093816 0.001200 NO Predicted change in Energy=-8.732128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407561 0.043969 0.396175 2 1 0 1.307925 -0.034370 1.495629 3 1 0 2.494814 0.072533 0.186823 4 6 0 0.721257 1.290667 -0.087869 5 1 0 1.352534 2.135665 -0.333398 6 6 0 -0.612350 1.305075 -0.212260 7 1 0 -1.160104 2.174185 -0.569114 8 6 0 -1.440062 0.119429 0.187095 9 1 0 -1.669636 0.221075 1.273786 10 1 0 -2.415090 0.137736 -0.332127 11 6 0 -0.758854 -1.243724 -0.058284 12 1 0 -0.983353 -1.905397 0.799567 13 1 0 -1.218622 -1.728059 -0.941423 14 6 0 0.762947 -1.179569 -0.277435 15 1 0 0.978385 -1.138989 -1.363999 16 1 0 1.232640 -2.109370 0.093505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106736 0.000000 3 H 1.107593 1.770058 0.000000 4 C 1.503186 2.146478 2.169057 0.000000 5 H 2.215965 2.838377 2.414943 1.082967 0.000000 6 C 2.457768 2.898008 3.366436 1.339473 2.136662 7 H 3.473112 3.902825 4.283317 2.133477 2.523964 8 C 2.856285 3.047515 3.935155 2.473601 3.483491 9 H 3.204795 2.996721 4.306530 2.952033 3.922016 10 H 3.892541 4.151042 4.937683 3.350461 4.264588 11 C 2.560868 2.854603 3.518376 2.935088 3.994236 12 H 3.111145 3.038948 4.047877 3.729352 4.803141 13 H 3.438908 3.897595 4.278397 3.688414 4.680695 14 C 1.538286 2.179963 2.186929 2.477850 3.367718 15 H 2.163746 3.083221 2.484430 2.756420 3.453330 16 H 2.181530 2.505443 2.522398 3.443059 4.268131 6 7 8 9 10 6 C 0.000000 7 H 1.087535 0.000000 8 C 1.500116 2.207317 0.000000 9 H 2.121613 2.733229 1.115318 0.000000 10 H 2.151028 2.403804 1.104811 1.772457 0.000000 11 C 2.557645 3.479088 1.543516 2.179351 2.174061 12 H 3.386528 4.306683 2.164169 2.284241 2.739525 13 H 3.177916 3.920401 2.176190 2.984910 2.298688 14 C 2.840624 3.876966 2.599314 3.207110 3.440669 15 H 3.135345 4.022698 3.136621 3.977399 3.769676 16 H 3.893059 4.951073 3.481327 3.904772 4.305413 11 12 13 14 15 11 C 0.000000 12 H 1.106399 0.000000 13 H 1.107204 1.765742 0.000000 14 C 1.538838 2.176309 2.160634 0.000000 15 H 2.175743 3.019406 2.313528 1.108459 0.000000 16 H 2.176794 2.334685 2.687965 1.105774 1.769350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378218 -0.302572 0.353486 2 1 0 1.294781 -0.362397 1.455449 3 1 0 2.432152 -0.541796 0.111087 4 6 0 1.007286 1.078720 -0.109126 5 1 0 1.820260 1.743509 -0.373599 6 6 0 -0.284476 1.423015 -0.192793 7 1 0 -0.610767 2.403223 -0.532585 8 6 0 -1.367343 0.475465 0.231346 9 1 0 -1.532533 0.622234 1.324555 10 1 0 -2.322487 0.738038 -0.257901 11 6 0 -1.051634 -1.011758 -0.034997 12 1 0 -1.407271 -1.604117 0.829151 13 1 0 -1.642660 -1.360676 -0.903815 14 6 0 0.431684 -1.323742 -0.300432 15 1 0 0.618329 -1.329205 -1.393050 16 1 0 0.667788 -2.343589 0.055804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6443718 4.5707870 2.5789652 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4601665975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999212 -0.001120 0.000333 0.039662 Ang= -4.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.195164639996E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9999 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 0.000582280 0.000655759 -0.002434502 2 1 -0.000050328 0.000277055 0.001203663 3 1 -0.001401610 -0.000091291 -0.000159006 4 6 -0.001961213 -0.001401195 0.000908606 5 1 0.000065368 0.000326543 -0.000199001 6 6 0.002410658 0.001135594 0.001126389 7 1 0.000448121 -0.000916515 0.000029376 8 6 0.000592199 0.000077205 0.000370039 9 1 0.000015459 -0.000373135 -0.001649843 10 1 -0.000884933 0.000137689 -0.000351145 11 6 0.000334541 -0.000075118 0.000084912 12 1 0.000480607 -0.000192241 -0.000009988 13 1 -0.000330997 0.000304228 0.000233286 14 6 0.000145287 -0.000310066 0.000580421 15 1 -0.000381058 -0.000084792 0.000252732 16 1 -0.000064383 0.000530281 0.000014062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434502 RMS 0.000820376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002447632 RMS 0.000477201 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.12D-04 DEPred=-8.73D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.67D-01 DXNew= 4.7843D-01 2.9007D+00 Trust test= 1.28D+00 RLast= 9.67D-01 DXMaxT set to 4.78D-01 ITU= 1 0 0 0 0 1 -1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00783 0.01453 0.01477 0.02210 Eigenvalues --- 0.02903 0.03287 0.03594 0.04599 0.04737 Eigenvalues --- 0.05005 0.05434 0.05748 0.07751 0.08325 Eigenvalues --- 0.08767 0.09110 0.09940 0.10259 0.11185 Eigenvalues --- 0.12518 0.15641 0.16162 0.18713 0.20019 Eigenvalues --- 0.21832 0.27109 0.28321 0.29611 0.32069 Eigenvalues --- 0.32548 0.32763 0.32910 0.33016 0.33062 Eigenvalues --- 0.33522 0.34344 0.35276 0.37033 0.40774 Eigenvalues --- 0.45252 0.93966 Eigenvalue 1 is 1.52D-05 Eigenvector: D39 D42 D38 D36 D41 1 -0.23363 -0.23300 -0.22666 -0.22657 -0.22603 D40 D43 D35 D37 D26 1 -0.22594 -0.22531 -0.21960 -0.21888 0.20811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.61883803D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49964 0.50036 Iteration 1 RMS(Cart)= 0.06462049 RMS(Int)= 0.00231557 Iteration 2 RMS(Cart)= 0.00291564 RMS(Int)= 0.00007007 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00007004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09143 0.00118 0.00300 -0.00626 -0.00326 2.08817 R2 2.09305 -0.00135 -0.00147 0.00223 0.00076 2.09381 R3 2.84061 -0.00133 -0.00250 0.00535 0.00286 2.84347 R4 2.90694 -0.00051 0.00027 0.00023 0.00066 2.90760 R5 2.04651 0.00034 0.00108 -0.00260 -0.00152 2.04499 R6 2.53124 -0.00245 -0.00144 0.00264 0.00111 2.53235 R7 2.05514 -0.00097 -0.00211 0.00439 0.00227 2.05741 R8 2.83481 0.00005 -0.00014 0.00101 0.00076 2.83557 R9 2.10765 -0.00164 -0.00328 0.00653 0.00325 2.11090 R10 2.08779 0.00095 0.00128 -0.00216 -0.00088 2.08691 R11 2.91682 -0.00017 -0.00140 0.00193 0.00047 2.91730 R12 2.09079 0.00001 -0.00023 0.00064 0.00041 2.09120 R13 2.09231 -0.00018 0.00010 -0.00024 -0.00014 2.09217 R14 2.90798 -0.00064 0.00108 -0.00384 -0.00268 2.90530 R15 2.09468 -0.00032 -0.00035 0.00033 -0.00002 2.09466 R16 2.08961 -0.00047 -0.00018 -0.00012 -0.00029 2.08932 A1 1.85248 0.00014 -0.00097 0.00385 0.00292 1.85540 A2 1.91505 -0.00032 -0.00400 0.00602 0.00193 1.91698 A3 1.91877 0.00014 -0.00148 0.00438 0.00284 1.92161 A4 1.94543 -0.00007 -0.00161 0.00339 0.00170 1.94713 A5 1.92740 -0.00020 -0.00406 0.00852 0.00434 1.93174 A6 1.90429 0.00030 0.01156 -0.02501 -0.01318 1.89111 A7 2.04204 0.00004 0.00026 -0.00217 -0.00191 2.04013 A8 2.08678 0.00028 0.00112 -0.00121 -0.00010 2.08668 A9 2.15426 -0.00032 -0.00135 0.00320 0.00185 2.15611 A10 2.14186 -0.00004 0.00337 -0.00987 -0.00642 2.13544 A11 2.11312 0.00023 -0.00567 0.01537 0.00959 2.12270 A12 2.02759 -0.00018 0.00256 -0.00627 -0.00364 2.02396 A13 1.87646 -0.00009 0.00411 -0.00736 -0.00318 1.87328 A14 1.92702 0.00019 0.00245 -0.00474 -0.00230 1.92472 A15 1.99564 0.00004 -0.00855 0.01668 0.00801 2.00365 A16 1.84911 -0.00012 0.00048 -0.00398 -0.00351 1.84560 A17 1.90310 -0.00019 0.00174 -0.00554 -0.00380 1.89930 A18 1.90648 0.00015 0.00044 0.00318 0.00367 1.91015 A19 1.89162 0.00033 0.00188 -0.00103 0.00086 1.89248 A20 1.90695 -0.00007 -0.00425 0.01006 0.00573 1.91269 A21 2.00674 -0.00042 0.00182 -0.01065 -0.00872 1.99802 A22 1.84687 -0.00004 0.00034 -0.00077 -0.00042 1.84644 A23 1.91348 -0.00001 -0.00080 0.00255 0.00169 1.91517 A24 1.89157 0.00023 0.00085 0.00064 0.00151 1.89307 A25 1.96623 0.00009 0.01113 -0.02897 -0.01754 1.94869 A26 1.89514 0.00002 -0.00100 0.00418 0.00312 1.89826 A27 1.92189 -0.00005 -0.00564 0.01332 0.00754 1.92942 A28 1.91063 -0.00034 -0.00426 0.00954 0.00519 1.91582 A29 1.91477 0.00019 -0.00042 0.00237 0.00186 1.91663 A30 1.85153 0.00008 -0.00057 0.00145 0.00092 1.85245 D1 1.78674 -0.00016 -0.00443 -0.00142 -0.00587 1.78087 D2 -1.37021 -0.00037 -0.00143 -0.01329 -0.01474 -1.38495 D3 -0.26011 -0.00008 0.00021 -0.01199 -0.01174 -0.27185 D4 2.86612 -0.00030 0.00320 -0.02387 -0.02061 2.84551 D5 -2.39329 0.00001 -0.00155 -0.00787 -0.00935 -2.40263 D6 0.73295 -0.00021 0.00145 -0.01975 -0.01821 0.71473 D7 1.13678 0.00016 0.06262 -0.13340 -0.07076 1.06602 D8 -3.02710 -0.00019 0.06380 -0.13724 -0.07339 -3.10048 D9 -1.00690 -0.00011 0.05950 -0.12580 -0.06629 -1.07319 D10 -3.10809 0.00030 0.05817 -0.12100 -0.06285 3.11225 D11 -0.98878 -0.00006 0.05935 -0.12484 -0.06548 -1.05426 D12 1.03142 0.00002 0.05505 -0.11340 -0.05838 0.97304 D13 -0.96410 0.00028 0.06121 -0.12788 -0.06668 -1.03078 D14 1.15521 -0.00008 0.06239 -0.13173 -0.06931 1.08590 D15 -3.10778 0.00000 0.05809 -0.12029 -0.06221 3.11320 D16 -3.12798 0.00022 0.00005 0.00508 0.00518 -3.12280 D17 0.05267 -0.00011 -0.01158 0.02970 0.01816 0.07083 D18 -0.00278 -0.00001 0.00326 -0.00766 -0.00435 -0.00713 D19 -3.10532 -0.00034 -0.00837 0.01697 0.00864 -3.09669 D20 1.52195 0.00012 -0.03582 0.09447 0.05867 1.58063 D21 -2.75169 0.00003 -0.03161 0.08314 0.05156 -2.70013 D22 -0.59360 0.00041 -0.03547 0.09609 0.06066 -0.53294 D23 -1.58303 -0.00019 -0.04674 0.11767 0.07096 -1.51208 D24 0.42651 -0.00028 -0.04254 0.10634 0.06384 0.49035 D25 2.58460 0.00010 -0.04639 0.11929 0.07294 2.65754 D26 2.44118 -0.00054 0.09698 -0.23980 -0.14278 2.29840 D27 -1.83735 -0.00044 0.09615 -0.23596 -0.13977 -1.97712 D28 0.29350 -0.00049 0.09527 -0.23488 -0.13957 0.15393 D29 0.34039 -0.00031 0.09613 -0.23742 -0.14125 0.19914 D30 2.34505 -0.00021 0.09531 -0.23358 -0.13825 2.20681 D31 -1.80729 -0.00026 0.09443 -0.23250 -0.13804 -1.94533 D32 -1.67292 -0.00015 0.09435 -0.23136 -0.13699 -1.80991 D33 0.33174 -0.00005 0.09352 -0.22752 -0.13398 0.19775 D34 2.46258 -0.00010 0.09265 -0.22645 -0.13378 2.32880 D35 0.45941 -0.00015 -0.10724 0.24974 0.14260 0.60201 D36 -1.65106 -0.00001 -0.11035 0.25696 0.14662 -1.50444 D37 2.60707 -0.00002 -0.10701 0.24841 0.14146 2.74852 D38 -1.67655 -0.00028 -0.11042 0.25676 0.14640 -1.53014 D39 2.49616 -0.00013 -0.11352 0.26398 0.15042 2.64659 D40 0.47111 -0.00015 -0.11019 0.25543 0.14526 0.61637 D41 2.59854 -0.00036 -0.11087 0.25597 0.14518 2.74372 D42 0.48807 -0.00021 -0.11397 0.26318 0.14920 0.63727 D43 -1.53699 -0.00022 -0.11064 0.25463 0.14403 -1.39296 Item Value Threshold Converged? Maximum Force 0.002448 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.222479 0.001800 NO RMS Displacement 0.064768 0.001200 NO Predicted change in Energy=-9.229298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411104 0.029379 0.401197 2 1 0 1.302388 -0.075453 1.495838 3 1 0 2.499943 0.057184 0.197954 4 6 0 0.729905 1.288837 -0.061244 5 1 0 1.365019 2.138409 -0.275571 6 6 0 -0.601343 1.302475 -0.214053 7 1 0 -1.138799 2.182918 -0.562348 8 6 0 -1.447223 0.117801 0.150076 9 1 0 -1.753038 0.242666 1.217155 10 1 0 -2.385041 0.123397 -0.433058 11 6 0 -0.749840 -1.249972 -0.011396 12 1 0 -0.914137 -1.837614 0.911796 13 1 0 -1.238311 -1.822081 -0.823692 14 6 0 0.755530 -1.165920 -0.312158 15 1 0 0.914361 -1.060310 -1.404071 16 1 0 1.249476 -2.110861 -0.019753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105011 0.000000 3 H 1.107995 1.770942 0.000000 4 C 1.504698 2.147912 2.171909 0.000000 5 H 2.215434 2.836018 2.417391 1.082164 0.000000 6 C 2.459522 2.906305 3.367266 1.340060 2.137557 7 H 3.473925 3.910980 4.282202 2.131324 2.520581 8 C 2.870698 3.067374 3.947922 2.481102 3.488944 9 H 3.274611 3.084558 4.377331 2.982245 3.942633 10 H 3.887870 4.166211 4.926015 3.346548 4.260050 11 C 2.544926 2.804085 3.509070 2.938993 4.002942 12 H 3.025412 2.891245 3.969354 3.663929 4.734253 13 H 3.456538 3.858248 4.306964 3.759389 4.771084 14 C 1.538633 2.181060 2.190702 2.467680 3.360270 15 H 2.166372 3.087067 2.515819 2.712139 3.421756 16 H 2.187224 2.538248 2.512266 3.439421 4.258531 6 7 8 9 10 6 C 0.000000 7 H 1.088737 0.000000 8 C 1.500518 2.206214 0.000000 9 H 2.120838 2.703424 1.117038 0.000000 10 H 2.149364 2.410697 1.104345 1.771117 0.000000 11 C 2.564782 3.498509 1.543767 2.178006 2.176653 12 H 3.350453 4.288152 2.165190 2.263750 2.796024 13 H 3.246573 4.014750 2.180598 2.948420 2.291826 14 C 2.818458 3.855619 2.591085 3.258194 3.397078 15 H 3.048976 3.929693 3.062743 3.960252 3.637318 16 H 3.887691 4.943157 3.502564 4.010501 4.286308 11 12 13 14 15 11 C 0.000000 12 H 1.106617 0.000000 13 H 1.107130 1.765573 0.000000 14 C 1.537420 2.176470 2.160466 0.000000 15 H 2.178320 3.051368 2.356084 1.108447 0.000000 16 H 2.176801 2.371427 2.630360 1.105619 1.769828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367242 -0.358338 0.353941 2 1 0 1.268612 -0.439969 1.451510 3 1 0 2.414224 -0.630696 0.114562 4 6 0 1.046826 1.044947 -0.084511 5 1 0 1.885089 1.687852 -0.319176 6 6 0 -0.232819 1.427731 -0.192877 7 1 0 -0.516436 2.425908 -0.522349 8 6 0 -1.361475 0.519597 0.198252 9 1 0 -1.586719 0.713476 1.275029 10 1 0 -2.279164 0.790159 -0.353312 11 6 0 -1.075320 -0.986004 0.012511 12 1 0 -1.366386 -1.514504 0.940179 13 1 0 -1.728593 -1.392557 -0.783533 14 6 0 0.384173 -1.318525 -0.338163 15 1 0 0.531237 -1.250032 -1.434674 16 1 0 0.606376 -2.366089 -0.063155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6630918 4.5634123 2.5832915 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5020353260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.001124 -0.000423 0.015883 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.203998420758E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9999 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 0.000704618 0.001219789 -0.003901043 2 1 0.000150681 0.000106340 0.001795668 3 1 -0.001862861 -0.000057359 -0.000125891 4 6 -0.002387245 -0.002546232 0.000835615 5 1 0.000061069 0.000713822 -0.000238872 6 6 0.002888271 0.001975146 0.002191872 7 1 0.000400596 -0.001341354 -0.000009385 8 6 0.000254118 0.000394951 0.000992833 9 1 0.000213326 -0.000362255 -0.002301678 10 1 -0.000845228 0.000068609 -0.000851065 11 6 0.000136983 -0.000154307 -0.000428014 12 1 0.000780630 -0.000225083 -0.000106375 13 1 -0.000492727 0.000514972 0.000316970 14 6 0.000467971 -0.000794221 0.001314903 15 1 -0.000441510 -0.000242527 0.000316334 16 1 -0.000028692 0.000729712 0.000198128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901043 RMS 0.001203670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002921407 RMS 0.000637135 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -8.83D-05 DEPred=-9.23D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 8.0462D-01 1.9666D+00 Trust test= 9.57D-01 RLast= 6.56D-01 DXMaxT set to 8.05D-01 ITU= 1 1 0 0 0 0 1 -1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00573 0.01366 0.01635 0.02222 Eigenvalues --- 0.02811 0.03117 0.03870 0.04405 0.04739 Eigenvalues --- 0.04990 0.05218 0.05530 0.07081 0.08139 Eigenvalues --- 0.08649 0.08952 0.09829 0.10310 0.11203 Eigenvalues --- 0.12475 0.15636 0.16148 0.18652 0.19854 Eigenvalues --- 0.21762 0.27119 0.28191 0.29278 0.31599 Eigenvalues --- 0.32125 0.32669 0.32773 0.32926 0.33067 Eigenvalues --- 0.33113 0.33545 0.34454 0.35454 0.38893 Eigenvalues --- 0.44849 0.66426 Eigenvalue 1 is 6.06D-05 Eigenvector: D26 D29 D27 D30 D28 1 0.23298 0.23200 0.22724 0.22626 0.22619 D31 D32 D39 D33 D34 1 0.22521 0.22284 -0.21850 0.21710 0.21604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-9.09878999D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77873 -1.48879 1.71007 Iteration 1 RMS(Cart)= 0.10552992 RMS(Int)= 0.07529463 Iteration 2 RMS(Cart)= 0.06981446 RMS(Int)= 0.00332870 Iteration 3 RMS(Cart)= 0.00354960 RMS(Int)= 0.00126154 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00126154 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08817 0.00175 0.01097 -0.00076 0.01021 2.09838 R2 2.09381 -0.00181 -0.00521 0.00062 -0.00459 2.08922 R3 2.84347 -0.00167 -0.00919 0.00106 -0.00891 2.83455 R4 2.90760 -0.00072 0.00079 -0.00053 -0.00009 2.90751 R5 2.04499 0.00064 0.00402 0.00004 0.00406 2.04906 R6 2.53235 -0.00292 -0.00516 0.00029 -0.00588 2.52647 R7 2.05741 -0.00128 -0.00773 0.00063 -0.00710 2.05032 R8 2.83557 -0.00011 -0.00065 0.00030 -0.00061 2.83496 R9 2.11090 -0.00230 -0.01193 0.00132 -0.01060 2.10029 R10 2.08691 0.00117 0.00457 -0.00034 0.00424 2.09115 R11 2.91730 0.00010 -0.00489 -0.00012 -0.00385 2.91345 R12 2.09120 -0.00009 -0.00087 -0.00005 -0.00092 2.09029 R13 2.09217 -0.00028 0.00037 0.00003 0.00040 2.09257 R14 2.90530 -0.00060 0.00429 0.00023 0.00560 2.91090 R15 2.09466 -0.00040 -0.00120 0.00005 -0.00116 2.09351 R16 2.08932 -0.00058 -0.00054 0.00001 -0.00053 2.08879 A1 1.85540 0.00009 -0.00398 0.00038 -0.00337 1.85203 A2 1.91698 -0.00035 -0.01410 0.00039 -0.01376 1.90323 A3 1.92161 0.00007 -0.00570 0.00008 -0.00581 1.91580 A4 1.94713 -0.00006 -0.00587 0.00025 -0.00645 1.94068 A5 1.93174 -0.00020 -0.01485 0.00004 -0.01537 1.91637 A6 1.89111 0.00043 0.04243 -0.00110 0.04280 1.93391 A7 2.04013 0.00015 0.00131 -0.00029 0.00044 2.04056 A8 2.08668 0.00051 0.00386 0.00026 0.00523 2.09190 A9 2.15611 -0.00067 -0.00501 0.00021 -0.00540 2.15071 A10 2.13544 0.00020 0.01293 -0.00090 0.01128 2.14672 A11 2.12270 0.00027 -0.02151 0.00130 -0.01854 2.10416 A12 2.02396 -0.00045 0.00956 -0.00057 0.00826 2.03222 A13 1.87328 -0.00021 0.01476 0.00065 0.01384 1.88713 A14 1.92472 0.00023 0.00888 -0.00079 0.00693 1.93165 A15 2.00365 0.00002 -0.03101 0.00082 -0.02568 1.97797 A16 1.84560 -0.00004 0.00242 -0.00045 0.00256 1.84816 A17 1.89930 -0.00013 0.00680 -0.00011 0.00610 1.90540 A18 1.91015 0.00012 0.00070 -0.00019 -0.00142 1.90873 A19 1.89248 0.00041 0.00625 -0.00117 0.00289 1.89536 A20 1.91269 -0.00010 -0.01579 0.00105 -0.01644 1.89625 A21 1.99802 -0.00048 0.00816 -0.00048 0.01408 2.01210 A22 1.84644 -0.00002 0.00127 -0.00005 0.00218 1.84862 A23 1.91517 -0.00013 -0.00309 -0.00040 -0.00521 1.90996 A24 1.89307 0.00035 0.00257 0.00109 0.00154 1.89461 A25 1.94869 0.00016 0.04191 -0.00124 0.04526 1.99395 A26 1.89826 -0.00001 -0.00410 -0.00041 -0.00611 1.89215 A27 1.92942 -0.00009 -0.02095 0.00046 -0.02165 1.90777 A28 1.91582 -0.00057 -0.01571 0.00053 -0.01611 1.89971 A29 1.91663 0.00039 -0.00186 0.00064 -0.00303 1.91360 A30 1.85245 0.00011 -0.00215 0.00009 -0.00131 1.85114 D1 1.78087 -0.00022 -0.01384 -0.00801 -0.02218 1.75869 D2 -1.38495 -0.00047 -0.00164 -0.00038 -0.00200 -1.38695 D3 -0.27185 -0.00007 0.00330 -0.00888 -0.00564 -0.27749 D4 2.84551 -0.00032 0.01550 -0.00126 0.01454 2.86005 D5 -2.40263 -0.00008 -0.00322 -0.00835 -0.01132 -2.41395 D6 0.71473 -0.00033 0.00898 -0.00072 0.00886 0.72360 D7 1.06602 0.00049 0.22968 -0.00445 0.22508 1.29110 D8 -3.10048 -0.00013 0.23430 -0.00485 0.22992 -2.87057 D9 -1.07319 -0.00005 0.21803 -0.00473 0.21305 -0.86013 D10 3.11225 0.00053 0.21272 -0.00391 0.20840 -2.96254 D11 -1.05426 -0.00010 0.21734 -0.00431 0.21324 -0.84102 D12 0.97304 -0.00002 0.20107 -0.00419 0.19638 1.16941 D13 -1.03078 0.00062 0.22396 -0.00430 0.21878 -0.81199 D14 1.08590 -0.00001 0.22858 -0.00470 0.22362 1.30952 D15 3.11320 0.00007 0.21231 -0.00458 0.20676 -2.96323 D16 -3.12280 0.00039 -0.00096 -0.00636 -0.00806 -3.13086 D17 0.07083 -0.00023 -0.04361 -0.00208 -0.04583 0.02500 D18 -0.00713 0.00013 0.01212 0.00180 0.01355 0.00642 D19 -3.09669 -0.00049 -0.03053 0.00607 -0.02422 -3.12090 D20 1.58063 0.00040 -0.13541 0.01049 -0.12516 1.45546 D21 -2.70013 0.00035 -0.11945 0.00991 -0.11067 -2.81080 D22 -0.53294 0.00071 -0.13463 0.00964 -0.12629 -0.65923 D23 -1.51208 -0.00020 -0.17546 0.01452 -0.16069 -1.67276 D24 0.49035 -0.00025 -0.15950 0.01394 -0.14619 0.34416 D25 2.65754 0.00011 -0.17468 0.01367 -0.16181 2.49573 D26 2.29840 -0.00076 0.36304 -0.01565 0.34789 2.64628 D27 -1.97712 -0.00062 0.35954 -0.01579 0.34330 -1.63382 D28 0.15393 -0.00058 0.35649 -0.01391 0.34260 0.49652 D29 0.19914 -0.00040 0.35981 -0.01695 0.34277 0.54191 D30 2.20681 -0.00026 0.35631 -0.01708 0.33819 2.54499 D31 -1.94533 -0.00022 0.35327 -0.01520 0.33748 -1.60785 D32 -1.80991 -0.00035 0.35278 -0.01625 0.33713 -1.47278 D33 0.19775 -0.00020 0.34928 -0.01639 0.33255 0.53030 D34 2.32880 -0.00016 0.34624 -0.01451 0.33184 2.66064 D35 0.60201 -0.00041 -0.39807 0.01190 -0.38645 0.21556 D36 -1.50444 -0.00011 -0.40958 0.01287 -0.39735 -1.90179 D37 2.74852 -0.00014 -0.39704 0.01209 -0.38489 2.36364 D38 -1.53014 -0.00050 -0.40976 0.01409 -0.39630 -1.92644 D39 2.64659 -0.00020 -0.42128 0.01506 -0.40719 2.23940 D40 0.61637 -0.00023 -0.40873 0.01427 -0.39473 0.22164 D41 2.74372 -0.00061 -0.41103 0.01375 -0.39694 2.34678 D42 0.63727 -0.00031 -0.42254 0.01472 -0.40783 0.22943 D43 -1.39296 -0.00034 -0.41000 0.01393 -0.39537 -1.78833 Item Value Threshold Converged? Maximum Force 0.002921 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.606417 0.001800 NO RMS Displacement 0.168324 0.001200 NO Predicted change in Energy=-5.685553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410494 0.065123 0.372451 2 1 0 1.359516 0.035753 1.481307 3 1 0 2.485394 0.092618 0.115329 4 6 0 0.704099 1.294244 -0.117664 5 1 0 1.324636 2.138047 -0.398145 6 6 0 -0.630505 1.308447 -0.195510 7 1 0 -1.192553 2.165523 -0.551471 8 6 0 -1.432331 0.115379 0.233731 9 1 0 -1.567294 0.167797 1.335687 10 1 0 -2.450386 0.152844 -0.198350 11 6 0 -0.770966 -1.228411 -0.131999 12 1 0 -1.089479 -1.990199 0.604043 13 1 0 -1.169300 -1.564786 -1.108926 14 6 0 0.767160 -1.204516 -0.211829 15 1 0 1.071850 -1.294533 -1.273130 16 1 0 1.179658 -2.092477 0.301149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110416 0.000000 3 H 1.105566 1.771082 0.000000 4 C 1.499981 2.137774 2.161296 0.000000 5 H 2.213188 2.820142 2.407238 1.084315 0.000000 6 C 2.456443 2.896834 3.359119 1.336948 2.133512 7 H 3.470038 3.896301 4.274207 2.131808 2.522004 8 C 2.846652 3.058954 3.919580 2.465266 3.477258 9 H 3.131387 2.933404 4.233107 2.922385 3.905293 10 H 3.903832 4.165371 4.946104 3.355605 4.269864 11 C 2.585822 2.956320 3.522807 2.922296 3.974346 12 H 3.244665 3.297218 4.166135 3.811213 4.886179 13 H 3.392112 3.958023 4.195542 3.558971 4.520608 14 C 1.538586 2.180794 2.177593 2.501329 3.393850 15 H 2.161315 3.072351 2.418700 2.858690 3.551352 16 H 2.171084 2.440181 2.552276 3.445495 4.290380 6 7 8 9 10 6 C 0.000000 7 H 1.084982 0.000000 8 C 1.500195 2.208421 0.000000 9 H 2.126786 2.773572 1.111427 0.000000 10 H 2.155781 2.399524 1.106586 1.770125 0.000000 11 C 2.541537 3.445646 1.541731 2.176611 2.175482 12 H 3.425055 4.314610 2.165210 2.328209 2.662431 13 H 3.062694 3.771803 2.166764 3.022643 2.328215 14 C 2.875537 3.913182 2.603538 3.118930 3.492165 15 H 3.291623 4.197654 3.244905 3.988661 3.956792 16 H 3.884538 4.948222 3.420769 3.704707 4.297463 11 12 13 14 15 11 C 0.000000 12 H 1.106132 0.000000 13 H 1.107340 1.766808 0.000000 14 C 1.540383 2.174869 2.164360 0.000000 15 H 2.168531 2.946027 2.263350 1.107835 0.000000 16 H 2.176962 2.291547 2.790049 1.105339 1.768245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408124 -0.157604 0.332173 2 1 0 1.384661 -0.180937 1.442095 3 1 0 2.466023 -0.300447 0.044560 4 6 0 0.892058 1.169097 -0.140570 5 1 0 1.630391 1.904363 -0.440546 6 6 0 -0.425053 1.395048 -0.180511 7 1 0 -0.853878 2.331222 -0.522379 8 6 0 -1.393495 0.343383 0.274135 9 1 0 -1.487063 0.414142 1.379353 10 1 0 -2.404571 0.542850 -0.128943 11 6 0 -0.964385 -1.087519 -0.107072 12 1 0 -1.378686 -1.790726 0.639509 13 1 0 -1.438641 -1.354293 -1.071497 14 6 0 0.555152 -1.307803 -0.230613 15 1 0 0.811417 -1.442703 -1.299925 16 1 0 0.835944 -2.251084 0.272528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6211160 4.5816828 2.5691315 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4064061027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998080 0.002637 -0.000127 -0.061875 Ang= 7.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.182367386356E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9999 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 -0.000275890 -0.000206549 0.000376110 2 1 -0.000020603 0.000000210 -0.000022807 3 1 0.000154417 -0.000029180 -0.000021135 4 6 0.000456916 0.000042988 0.000097310 5 1 0.000082074 0.000035884 -0.000107767 6 6 -0.000609263 -0.000338076 -0.000209901 7 1 -0.000115854 0.000152517 0.000072506 8 6 0.000438296 0.000013677 -0.000123328 9 1 -0.000038208 0.000092572 0.000045143 10 1 -0.000021001 -0.000034417 0.000002196 11 6 0.000217824 0.000211543 0.000282608 12 1 -0.000081644 -0.000080522 -0.000009979 13 1 0.000086735 -0.000100717 0.000033969 14 6 -0.000283810 0.000358602 -0.000279885 15 1 0.000011239 -0.000014285 -0.000088054 16 1 -0.000001228 -0.000104246 -0.000046985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609263 RMS 0.000195337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461422 RMS 0.000092310 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 13 15 17 18 DE= 2.16D-04 DEPred=-5.69D-04 R=-3.80D-01 Trust test=-3.80D-01 RLast= 1.73D+00 DXMaxT set to 4.02D-01 ITU= -1 1 1 0 0 0 0 1 -1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00499 0.00864 0.01395 0.01533 Eigenvalues --- 0.02654 0.03072 0.03337 0.03922 0.04602 Eigenvalues --- 0.04736 0.05029 0.05450 0.06608 0.08521 Eigenvalues --- 0.08729 0.09250 0.09950 0.10358 0.10433 Eigenvalues --- 0.12563 0.13949 0.16143 0.18198 0.19677 Eigenvalues --- 0.21805 0.26563 0.27287 0.28006 0.31845 Eigenvalues --- 0.32269 0.32526 0.32860 0.32934 0.33033 Eigenvalues --- 0.33235 0.34343 0.35501 0.36019 0.40345 Eigenvalues --- 0.51423 0.60781 Eigenvalue 1 is 1.43D-06 Eigenvector: D42 D39 D43 D40 D41 1 -0.23110 -0.22877 -0.22745 -0.22512 -0.22468 D38 D36 D37 D35 D33 1 -0.22234 -0.22103 -0.21738 -0.21460 0.21173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.76414897D-06. DidBck=T Rises=T En-DIIS coefs: 0.27089 0.72911 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11108365 RMS(Int)= 0.13290561 Iteration 2 RMS(Cart)= 0.09150274 RMS(Int)= 0.03916475 Iteration 3 RMS(Cart)= 0.03469285 RMS(Int)= 0.00456587 Iteration 4 RMS(Cart)= 0.00105201 RMS(Int)= 0.00444755 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00444755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09838 -0.00002 -0.00745 0.01108 0.00363 2.10201 R2 2.08922 0.00015 0.00335 -0.01273 -0.00938 2.07984 R3 2.83455 0.00005 0.00650 -0.01749 -0.00807 2.82648 R4 2.90751 -0.00008 0.00007 -0.01842 -0.01755 2.88995 R5 2.04906 0.00010 -0.00296 0.01137 0.00841 2.05747 R6 2.52647 0.00046 0.00429 -0.00849 -0.00053 2.52594 R7 2.05032 0.00016 0.00517 -0.01133 -0.00616 2.04416 R8 2.83496 -0.00027 0.00044 0.00754 0.00899 2.84395 R9 2.10029 0.00005 0.00773 -0.01276 -0.00502 2.09527 R10 2.09115 0.00002 -0.00309 0.01659 0.01350 2.10464 R11 2.91345 -0.00016 0.00281 -0.00291 -0.00383 2.90962 R12 2.09029 0.00007 0.00067 0.00292 0.00359 2.09387 R13 2.09257 -0.00003 -0.00029 -0.00399 -0.00428 2.08829 R14 2.91090 -0.00032 -0.00408 -0.01128 -0.01947 2.89143 R15 2.09351 0.00009 0.00084 0.00106 0.00191 2.09541 R16 2.08879 0.00006 0.00039 -0.00400 -0.00362 2.08517 A1 1.85203 0.00000 0.00246 -0.02069 -0.01897 1.83305 A2 1.90323 0.00006 0.01003 0.02981 0.04014 1.94337 A3 1.91580 0.00002 0.00424 -0.01026 -0.00491 1.91088 A4 1.94068 -0.00001 0.00470 -0.00479 0.00323 1.94390 A5 1.91637 -0.00002 0.01121 0.02208 0.03584 1.95221 A6 1.93391 -0.00004 -0.03121 -0.01624 -0.05290 1.88102 A7 2.04056 0.00003 -0.00032 0.01470 0.01647 2.05703 A8 2.09190 -0.00011 -0.00381 0.01639 0.00853 2.10044 A9 2.15071 0.00008 0.00393 -0.03103 -0.02500 2.12571 A10 2.14672 0.00009 -0.00823 0.01570 0.01045 2.15717 A11 2.10416 -0.00012 0.01352 0.00714 0.01520 2.11936 A12 2.03222 0.00002 -0.00602 -0.02254 -0.02564 2.00657 A13 1.88713 -0.00004 -0.01009 -0.02422 -0.02832 1.85880 A14 1.93165 -0.00004 -0.00505 -0.00743 -0.00850 1.92315 A15 1.97797 0.00009 0.01872 0.03294 0.03584 2.01381 A16 1.84816 -0.00001 -0.00186 0.02169 0.01770 1.86586 A17 1.90540 0.00006 -0.00445 0.00900 0.00695 1.91235 A18 1.90873 -0.00006 0.00104 -0.03208 -0.02411 1.88462 A19 1.89536 0.00004 -0.00211 -0.00894 -0.00465 1.89071 A20 1.89625 0.00001 0.01199 0.00740 0.02619 1.92244 A21 2.01210 0.00005 -0.01027 0.00330 -0.02870 1.98340 A22 1.84862 -0.00003 -0.00159 -0.00058 -0.00535 1.84327 A23 1.90996 -0.00001 0.00380 -0.00133 0.00749 1.91745 A24 1.89461 -0.00006 -0.00112 -0.00005 0.00677 1.90138 A25 1.99395 0.00002 -0.03300 -0.00159 -0.05120 1.94276 A26 1.89215 0.00006 0.00445 -0.00736 0.00179 1.89394 A27 1.90777 -0.00001 0.01579 0.00585 0.02707 1.93484 A28 1.89971 0.00004 0.01175 0.00254 0.01766 1.91737 A29 1.91360 -0.00009 0.00221 -0.00014 0.00852 1.92212 A30 1.85114 -0.00002 0.00095 0.00076 -0.00080 1.85034 D1 1.75869 0.00003 0.01617 -0.02957 -0.01202 1.74667 D2 -1.38695 -0.00002 0.00146 -0.01321 -0.01170 -1.39865 D3 -0.27749 0.00000 0.00411 -0.01965 -0.01553 -0.29303 D4 2.86005 -0.00004 -0.01060 -0.00329 -0.01522 2.84484 D5 -2.41395 0.00006 0.00825 -0.03317 -0.02658 -2.44052 D6 0.72360 0.00002 -0.00646 -0.01681 -0.02626 0.69734 D7 1.29110 -0.00010 -0.16411 -0.08099 -0.24411 1.04699 D8 -2.87057 0.00001 -0.16763 -0.08418 -0.25364 -3.12420 D9 -0.86013 0.00001 -0.15534 -0.08417 -0.23881 -1.09894 D10 -2.96254 -0.00010 -0.15195 -0.09919 -0.24925 3.07140 D11 -0.84102 0.00000 -0.15548 -0.10239 -0.25878 -1.09980 D12 1.16941 0.00001 -0.14318 -0.10238 -0.24395 0.92546 D13 -0.81199 -0.00016 -0.15952 -0.10106 -0.25739 -1.06938 D14 1.30952 -0.00006 -0.16305 -0.10425 -0.26691 1.04261 D15 -2.96323 -0.00005 -0.15075 -0.10424 -0.25209 3.06787 D16 -3.13086 -0.00002 0.00588 0.02853 0.03672 -3.09414 D17 0.02500 0.00004 0.03341 0.00275 0.03633 0.06133 D18 0.00642 -0.00007 -0.00988 0.04609 0.03715 0.04358 D19 -3.12090 -0.00001 0.01766 0.02030 0.03676 -3.08415 D20 1.45546 0.00004 0.09126 0.12772 0.22009 1.67555 D21 -2.81080 -0.00001 0.08069 0.13577 0.22075 -2.59005 D22 -0.65923 -0.00006 0.09208 0.11214 0.20865 -0.45058 D23 -1.67276 0.00010 0.11716 0.10328 0.21947 -1.45330 D24 0.34416 0.00004 0.10659 0.11133 0.22013 0.56429 D25 2.49573 0.00000 0.11798 0.08770 0.20803 2.70376 D26 2.64628 0.00008 -0.25365 -0.22640 -0.48085 2.16543 D27 -1.63382 0.00007 -0.25031 -0.22790 -0.47580 -2.10962 D28 0.49652 0.00004 -0.24979 -0.21999 -0.46725 0.02927 D29 0.54191 0.00004 -0.24992 -0.22363 -0.47357 0.06834 D30 2.54499 0.00003 -0.24658 -0.22513 -0.46852 2.07648 D31 -1.60785 -0.00001 -0.24606 -0.21722 -0.45997 -2.06782 D32 -1.47278 0.00005 -0.24580 -0.23683 -0.48511 -1.95789 D33 0.53030 0.00004 -0.24246 -0.23833 -0.48005 0.05025 D34 2.66064 0.00000 -0.24195 -0.23042 -0.47150 2.18914 D35 0.21556 0.00015 0.28177 0.21641 0.49628 0.71183 D36 -1.90179 0.00003 0.28971 0.22508 0.51541 -1.38637 D37 2.36364 0.00008 0.28062 0.22283 0.50141 2.86505 D38 -1.92644 0.00007 0.28894 0.22688 0.51695 -1.40949 D39 2.23940 -0.00004 0.29689 0.23555 0.53609 2.77548 D40 0.22164 0.00000 0.28780 0.23330 0.52208 0.74372 D41 2.34678 0.00015 0.28941 0.22830 0.51551 2.86229 D42 0.22943 0.00003 0.29735 0.23698 0.53465 0.76408 D43 -1.78833 0.00008 0.28827 0.23473 0.52065 -1.26768 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.776661 0.001800 NO RMS Displacement 0.226709 0.001200 NO Predicted change in Energy=-2.245368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414978 0.013158 0.393965 2 1 0 1.329856 -0.137075 1.492818 3 1 0 2.496629 0.049556 0.193886 4 6 0 0.738024 1.275345 -0.037045 5 1 0 1.360036 2.150954 -0.215417 6 6 0 -0.588519 1.309273 -0.197705 7 1 0 -1.126999 2.179694 -0.547755 8 6 0 -1.448417 0.116031 0.121093 9 1 0 -1.830258 0.269080 1.150724 10 1 0 -2.334917 0.090130 -0.552583 11 6 0 -0.742516 -1.249320 0.030465 12 1 0 -0.857422 -1.766292 1.003740 13 1 0 -1.251617 -1.892629 -0.709916 14 6 0 0.740285 -1.150430 -0.333770 15 1 0 0.850213 -0.993852 -1.425984 16 1 0 1.250639 -2.102765 -0.109843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112337 0.000000 3 H 1.100603 1.755966 0.000000 4 C 1.495710 2.164642 2.156056 0.000000 5 H 2.223631 2.855530 2.423890 1.088764 0.000000 6 C 2.458452 2.937678 3.355349 1.336668 2.122642 7 H 3.470210 3.945566 4.268278 2.134709 2.509306 8 C 2.878206 3.108777 3.946278 2.479827 3.484474 9 H 3.342115 3.204420 4.436855 3.003238 3.947881 10 H 3.868280 4.203076 4.889039 3.333689 4.244215 11 C 2.526017 2.769529 3.493686 2.927539 4.005376 12 H 2.949927 2.770872 3.899081 3.588905 4.663505 13 H 3.458512 3.820734 4.317209 3.800985 4.838990 14 C 1.529296 2.170462 2.191605 2.443857 3.361136 15 H 2.155283 3.079534 2.534436 2.662892 3.408108 16 H 2.181275 2.537466 2.505439 3.417557 4.256434 6 7 8 9 10 6 C 0.000000 7 H 1.081724 0.000000 8 C 1.504953 2.193028 0.000000 9 H 2.107647 2.651387 1.108768 0.000000 10 H 2.159203 2.413580 1.113729 1.785486 0.000000 11 C 2.573358 3.498614 1.539705 2.178003 2.160975 12 H 3.312836 4.248601 2.161361 2.260697 2.837505 13 H 3.309719 4.077455 2.182664 2.910290 2.264868 14 C 2.798995 3.823907 2.569288 3.290352 3.323212 15 H 2.980438 3.840839 2.984793 3.926748 3.476047 16 H 3.877141 4.917761 3.501612 4.087371 4.226230 11 12 13 14 15 11 C 0.000000 12 H 1.108029 0.000000 13 H 1.105077 1.762943 0.000000 14 C 1.530079 2.172760 2.158708 0.000000 15 H 2.173314 3.068590 2.395464 1.108844 0.000000 16 H 2.172722 2.407738 2.581769 1.103424 1.766991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360057 -0.393977 0.339822 2 1 0 1.272776 -0.525486 1.440904 3 1 0 2.397965 -0.671287 0.100714 4 6 0 1.065137 1.015308 -0.065254 5 1 0 1.908441 1.674277 -0.265269 6 6 0 -0.198876 1.435196 -0.177711 7 1 0 -0.472574 2.428485 -0.507247 8 6 0 -1.357198 0.539880 0.170975 9 1 0 -1.642339 0.785575 1.213900 10 1 0 -2.235527 0.780459 -0.470160 11 6 0 -1.082559 -0.970581 0.053615 12 1 0 -1.309323 -1.442881 1.029955 13 1 0 -1.781943 -1.429652 -0.668404 14 6 0 0.351431 -1.302837 -0.364021 15 1 0 0.464504 -1.172544 -1.459362 16 1 0 0.570070 -2.364885 -0.159580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7041161 4.5826156 2.5987110 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7595533383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997496 -0.004407 -0.001207 0.070579 Ang= -8.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.179976338165E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9999 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 0.002636759 0.000999872 0.003870524 2 1 -0.000731949 0.002514766 -0.000688399 3 1 0.002137088 -0.000844647 -0.001927613 4 6 -0.000563694 0.008419110 0.002311209 5 1 0.000753505 -0.002426920 -0.000039028 6 6 -0.002221998 -0.005713312 0.000233567 7 1 0.000036877 0.002558899 0.000044532 8 6 -0.003483722 0.002263220 -0.005595800 9 1 -0.002037943 -0.001231006 0.000641963 10 1 0.001601921 0.002268882 0.002432508 11 6 -0.000866735 -0.001308795 0.003096815 12 1 0.001027529 -0.000583932 -0.000282828 13 1 -0.001017401 0.000301340 -0.000463743 14 6 0.002780451 -0.005463940 -0.003503176 15 1 -0.000550562 -0.001049435 -0.000710185 16 1 0.000499874 -0.000704101 0.000579653 ------------------------------------------------------------------- Cartesian Forces: Max 0.008419110 RMS 0.002510196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005890719 RMS 0.001434962 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 17 DE= 2.40D-04 DEPred=-2.25D-04 R=-1.07D+00 Trust test=-1.07D+00 RLast= 6.03D-01 DXMaxT set to 2.01D-01 ITU= -1 -1 1 1 0 0 0 0 1 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66950. Iteration 1 RMS(Cart)= 0.04143740 RMS(Int)= 0.00094806 Iteration 2 RMS(Cart)= 0.00114184 RMS(Int)= 0.00010648 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00010648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10201 -0.00096 -0.00927 0.00000 -0.00927 2.09274 R2 2.07984 0.00242 0.00935 0.00000 0.00935 2.08919 R3 2.82648 0.00334 0.01137 0.00000 0.01129 2.83778 R4 2.88995 0.00589 0.01181 0.00000 0.01176 2.90171 R5 2.05747 -0.00151 -0.00835 0.00000 -0.00835 2.04912 R6 2.52594 0.00301 0.00429 0.00000 0.00423 2.53016 R7 2.04416 0.00203 0.00887 0.00000 0.00887 2.05303 R8 2.84395 0.00014 -0.00561 0.00000 -0.00560 2.83834 R9 2.09527 0.00113 0.01046 0.00000 0.01046 2.10573 R10 2.10464 -0.00280 -0.01187 0.00000 -0.01187 2.09277 R11 2.90962 0.00429 0.00514 0.00000 0.00524 2.91486 R12 2.09387 -0.00008 -0.00179 0.00000 -0.00179 2.09208 R13 2.08829 0.00060 0.00260 0.00000 0.00260 2.09089 R14 2.89143 0.00406 0.00929 0.00000 0.00936 2.90079 R15 2.09541 0.00050 -0.00050 0.00000 -0.00050 2.09491 R16 2.08517 0.00096 0.00278 0.00000 0.00278 2.08795 A1 1.83305 0.00072 0.01496 0.00000 0.01496 1.84801 A2 1.94337 -0.00246 -0.01766 0.00000 -0.01768 1.92569 A3 1.91088 0.00136 0.00718 0.00000 0.00716 1.91804 A4 1.94390 0.00093 0.00216 0.00000 0.00210 1.94601 A5 1.95221 -0.00142 -0.01371 0.00000 -0.01376 1.93845 A6 1.88102 0.00080 0.00676 0.00000 0.00685 1.88787 A7 2.05703 -0.00157 -0.01132 0.00000 -0.01135 2.04568 A8 2.10044 -0.00074 -0.00921 0.00000 -0.00911 2.09133 A9 2.12571 0.00231 0.02035 0.00000 0.02032 2.14603 A10 2.15717 -0.00230 -0.01455 0.00000 -0.01459 2.14258 A11 2.11936 0.00191 0.00224 0.00000 0.00244 2.12180 A12 2.00657 0.00039 0.01164 0.00000 0.01161 2.01818 A13 1.85880 0.00086 0.00969 0.00000 0.00955 1.86835 A14 1.92315 -0.00069 0.00105 0.00000 0.00097 1.92412 A15 2.01381 -0.00059 -0.00680 0.00000 -0.00639 2.00742 A16 1.86586 -0.00101 -0.01356 0.00000 -0.01353 1.85233 A17 1.91235 -0.00100 -0.00873 0.00000 -0.00879 1.90356 A18 1.88462 0.00230 0.01709 0.00000 0.01690 1.90152 A19 1.89071 -0.00012 0.00118 0.00000 0.00104 1.89175 A20 1.92244 -0.00049 -0.00653 0.00000 -0.00669 1.91575 A21 1.98340 0.00122 0.00979 0.00000 0.01029 1.99369 A22 1.84327 0.00026 0.00212 0.00000 0.00220 1.84547 A23 1.91745 -0.00039 -0.00153 0.00000 -0.00162 1.91583 A24 1.90138 -0.00054 -0.00556 0.00000 -0.00576 1.89562 A25 1.94276 -0.00132 0.00397 0.00000 0.00433 1.94708 A26 1.89394 0.00064 0.00289 0.00000 0.00279 1.89673 A27 1.93484 0.00074 -0.00363 0.00000 -0.00374 1.93110 A28 1.91737 -0.00049 -0.00104 0.00000 -0.00112 1.91626 A29 1.92212 0.00076 -0.00367 0.00000 -0.00380 1.91832 A30 1.85034 -0.00028 0.00141 0.00000 0.00147 1.85180 D1 1.74667 -0.00040 0.02289 0.00000 0.02289 1.76956 D2 -1.39865 -0.00102 0.00917 0.00000 0.00916 -1.38949 D3 -0.29303 -0.00032 0.01417 0.00000 0.01419 -0.27883 D4 2.84484 -0.00094 0.00045 0.00000 0.00046 2.84530 D5 -2.44052 0.00032 0.02537 0.00000 0.02543 -2.41510 D6 0.69734 -0.00030 0.01165 0.00000 0.01170 0.70903 D7 1.04699 -0.00008 0.01274 0.00000 0.01273 1.05972 D8 -3.12420 -0.00110 0.01588 0.00000 0.01591 -3.10829 D9 -1.09894 -0.00065 0.01725 0.00000 0.01723 -1.08172 D10 3.07140 0.00080 0.02735 0.00000 0.02733 3.09873 D11 -1.09980 -0.00022 0.03049 0.00000 0.03051 -1.06929 D12 0.92546 0.00023 0.03185 0.00000 0.03182 0.95728 D13 -1.06938 0.00161 0.02584 0.00000 0.02580 -1.04358 D14 1.04261 0.00059 0.02898 0.00000 0.02898 1.07159 D15 3.06787 0.00104 0.03035 0.00000 0.03030 3.09817 D16 -3.09414 -0.00031 -0.01919 0.00000 -0.01937 -3.11351 D17 0.06133 -0.00011 0.00636 0.00000 0.00635 0.06768 D18 0.04358 -0.00097 -0.03395 0.00000 -0.03400 0.00958 D19 -3.08415 -0.00077 -0.00840 0.00000 -0.00828 -3.09242 D20 1.67555 -0.00014 -0.06355 0.00000 -0.06355 1.61200 D21 -2.59005 -0.00120 -0.07370 0.00000 -0.07379 -2.66383 D22 -0.45058 0.00088 -0.05514 0.00000 -0.05525 -0.50583 D23 -1.45330 0.00007 -0.03935 0.00000 -0.03937 -1.49267 D24 0.56429 -0.00099 -0.04950 0.00000 -0.04960 0.51469 D25 2.70376 0.00109 -0.03094 0.00000 -0.03107 2.67269 D26 2.16543 -0.00086 0.08902 0.00000 0.08904 2.25447 D27 -2.10962 -0.00088 0.08871 0.00000 0.08865 -2.02097 D28 0.02927 -0.00109 0.08346 0.00000 0.08339 0.11267 D29 0.06834 -0.00083 0.08757 0.00000 0.08757 0.15591 D30 2.07648 -0.00085 0.08726 0.00000 0.08718 2.16366 D31 -2.06782 -0.00105 0.08200 0.00000 0.08193 -1.98589 D32 -1.95789 -0.00037 0.09907 0.00000 0.09911 -1.85878 D33 0.05025 -0.00039 0.09875 0.00000 0.09872 0.14897 D34 2.18914 -0.00059 0.09350 0.00000 0.09347 2.28261 D35 0.71183 -0.00079 -0.07352 0.00000 -0.07349 0.63834 D36 -1.38637 -0.00042 -0.07904 0.00000 -0.07905 -1.46543 D37 2.86505 -0.00023 -0.07801 0.00000 -0.07796 2.78708 D38 -1.40949 -0.00119 -0.08078 0.00000 -0.08081 -1.49030 D39 2.77548 -0.00081 -0.08630 0.00000 -0.08638 2.68911 D40 0.74372 -0.00062 -0.08526 0.00000 -0.08529 0.65844 D41 2.86229 -0.00099 -0.07938 0.00000 -0.07934 2.78295 D42 0.76408 -0.00061 -0.08490 0.00000 -0.08491 0.67918 D43 -1.26768 -0.00042 -0.08387 0.00000 -0.08382 -1.35150 Item Value Threshold Converged? Maximum Force 0.005891 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.149405 0.001800 NO RMS Displacement 0.041386 0.001200 NO Predicted change in Energy=-8.089027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412484 0.024011 0.399170 2 1 0 1.311381 -0.096122 1.495414 3 1 0 2.498975 0.054876 0.197105 4 6 0 0.732692 1.284529 -0.052536 5 1 0 1.363567 2.142976 -0.254703 6 6 0 -0.596967 1.304934 -0.208280 7 1 0 -1.134661 2.182251 -0.556859 8 6 0 -1.447838 0.117286 0.140257 9 1 0 -1.779274 0.251302 1.195654 10 1 0 -2.369627 0.112946 -0.473522 11 6 0 -0.747468 -1.250035 0.001838 12 1 0 -0.895670 -1.815142 0.942223 13 1 0 -1.243054 -1.846033 -0.787728 14 6 0 0.750881 -1.160693 -0.319560 15 1 0 0.893813 -1.037833 -1.411999 16 1 0 1.250759 -2.108397 -0.049801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107432 0.000000 3 H 1.105552 1.766008 0.000000 4 C 1.501686 2.153423 2.166592 0.000000 5 H 2.218097 2.842392 2.419388 1.084345 0.000000 6 C 2.459198 2.916732 3.363307 1.338905 2.132643 7 H 3.472742 3.922490 4.277557 2.132429 2.516741 8 C 2.873531 3.081442 3.947715 2.480794 3.487608 9 H 3.297479 3.124533 4.397624 2.989233 3.944543 10 H 3.882508 4.179741 4.914916 3.342786 4.255072 11 C 2.538988 2.793052 3.504328 2.935617 4.004348 12 H 3.000828 2.851688 3.946617 3.639928 4.712057 13 H 3.457987 3.847085 4.311164 3.774189 4.794870 14 C 1.535518 2.177522 2.190978 2.459826 3.360628 15 H 2.162605 3.084515 2.521859 2.695823 3.417242 16 H 2.185153 2.537836 2.509732 3.432251 4.257802 6 7 8 9 10 6 C 0.000000 7 H 1.086419 0.000000 8 C 1.501987 2.201847 0.000000 9 H 2.116370 2.686148 1.114305 0.000000 10 H 2.152559 2.411246 1.107447 1.775896 0.000000 11 C 2.568008 3.498949 1.542480 2.178034 2.171425 12 H 3.338825 4.275922 2.163867 2.261675 2.809699 13 H 3.268299 4.036349 2.181218 2.936010 2.281555 14 C 2.812187 3.845368 2.584382 3.269754 3.373935 15 H 3.026536 3.900629 3.037618 3.950585 3.585398 16 H 3.884589 4.935281 3.503172 4.037381 4.268619 11 12 13 14 15 11 C 0.000000 12 H 1.107084 0.000000 13 H 1.106452 1.764755 0.000000 14 C 1.535034 2.175209 2.159780 0.000000 15 H 2.176642 3.057584 2.368355 1.108578 0.000000 16 H 2.175400 2.382702 2.613901 1.104894 1.768927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364828 -0.371052 0.349381 2 1 0 1.270066 -0.468914 1.448403 3 1 0 2.408633 -0.645705 0.110047 4 6 0 1.053774 1.034498 -0.078097 5 1 0 1.894193 1.682263 -0.301482 6 6 0 -0.220494 1.430521 -0.187965 7 1 0 -0.500014 2.427327 -0.517439 8 6 0 -1.359904 0.527465 0.189131 9 1 0 -1.605159 0.738782 1.255372 10 1 0 -2.265151 0.789402 -0.392552 11 6 0 -1.078667 -0.980368 0.026079 12 1 0 -1.349248 -1.490272 0.970758 13 1 0 -1.747960 -1.404435 -0.746223 14 6 0 0.372606 -1.313826 -0.346671 15 1 0 0.508368 -1.225179 -1.443328 16 1 0 0.593417 -2.366700 -0.094700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6763196 4.5691449 2.5877281 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5817797775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000560 -0.000412 0.003201 Ang= -0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001231 0.000919 -0.005424 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.211508555643E-02 A.U. after 8 cycles NFock= 7 Conv=0.64D-08 -V/T= 0.9999 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 0.001268995 0.001191361 -0.001305138 2 1 -0.000139202 0.000883661 0.000939900 3 1 -0.000546758 -0.000332014 -0.000713568 4 6 -0.001757386 0.001059035 0.001255002 5 1 0.000269638 -0.000326775 -0.000147626 6 6 0.001159887 -0.000608479 0.001565398 7 1 0.000288042 -0.000056859 0.000004193 8 6 -0.001064258 0.001062621 -0.001154628 9 1 -0.000476018 -0.000663791 -0.001308438 10 1 0.000040919 0.000776986 0.000210375 11 6 -0.000148508 -0.000525786 0.000699216 12 1 0.000866828 -0.000336826 -0.000169537 13 1 -0.000651619 0.000447075 0.000052540 14 6 0.001224352 -0.002313479 -0.000247889 15 1 -0.000470107 -0.000508076 -0.000015823 16 1 0.000135195 0.000251345 0.000336022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313479 RMS 0.000842765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457184 RMS 0.000503179 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 17 20 ITU= 0 -1 -1 1 1 0 0 0 0 1 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00230 0.01069 0.01220 0.02092 Eigenvalues --- 0.02922 0.03136 0.03392 0.04434 0.04748 Eigenvalues --- 0.05031 0.05314 0.05535 0.08116 0.08183 Eigenvalues --- 0.08509 0.09238 0.09852 0.10397 0.11286 Eigenvalues --- 0.12526 0.14632 0.16140 0.18479 0.19347 Eigenvalues --- 0.21630 0.26742 0.27459 0.30532 0.31895 Eigenvalues --- 0.32476 0.32739 0.32927 0.33016 0.33028 Eigenvalues --- 0.33423 0.34527 0.35558 0.35974 0.38858 Eigenvalues --- 0.51199 0.63793 RFO step: Lambda=-8.90543506D-04 EMin= 2.50306561D-05 Quartic linear search produced a step of -0.00079. Iteration 1 RMS(Cart)= 0.05843578 RMS(Int)= 0.00184699 Iteration 2 RMS(Cart)= 0.00220645 RMS(Int)= 0.00057397 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00057397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09274 0.00085 0.00000 0.00625 0.00624 2.09899 R2 2.08919 -0.00042 0.00000 -0.00543 -0.00543 2.08376 R3 2.83778 -0.00005 0.00000 -0.01629 -0.01642 2.82136 R4 2.90171 0.00143 0.00000 0.00288 0.00237 2.90408 R5 2.04912 -0.00007 0.00000 0.00489 0.00489 2.05401 R6 2.53016 -0.00098 0.00000 -0.00705 -0.00686 2.52331 R7 2.05303 -0.00019 0.00000 -0.00299 -0.00299 2.05005 R8 2.83834 -0.00009 0.00000 -0.00553 -0.00522 2.83312 R9 2.10573 -0.00118 0.00000 -0.00820 -0.00820 2.09753 R10 2.09277 -0.00015 0.00000 0.00449 0.00449 2.09726 R11 2.91486 0.00146 0.00000 0.00232 0.00259 2.91746 R12 2.09208 -0.00009 0.00000 0.00030 0.00030 2.09238 R13 2.09089 0.00001 0.00000 -0.00161 -0.00161 2.08928 R14 2.90079 0.00087 0.00000 -0.00096 -0.00106 2.89973 R15 2.09491 -0.00010 0.00000 0.00079 0.00079 2.09570 R16 2.08795 -0.00007 0.00000 -0.00089 -0.00089 2.08706 A1 1.84801 0.00030 0.00001 -0.00668 -0.00711 1.84090 A2 1.92569 -0.00104 -0.00001 -0.01119 -0.01054 1.91515 A3 1.91804 0.00050 0.00000 -0.00618 -0.00595 1.91210 A4 1.94601 0.00026 0.00000 -0.00997 -0.00945 1.93655 A5 1.93845 -0.00060 -0.00001 -0.00485 -0.00383 1.93462 A6 1.88787 0.00055 0.00000 0.03725 0.03497 1.92284 A7 2.04568 -0.00041 0.00000 -0.00722 -0.00652 2.03916 A8 2.09133 0.00010 0.00000 0.02321 0.02181 2.11314 A9 2.14603 0.00030 0.00001 -0.01607 -0.01538 2.13065 A10 2.14258 -0.00062 -0.00001 0.00198 0.00210 2.14468 A11 2.12180 0.00079 0.00000 0.01427 0.01302 2.13482 A12 2.01818 -0.00016 0.00000 -0.01467 -0.01453 2.00365 A13 1.86835 0.00014 0.00000 0.00241 0.00261 1.87096 A14 1.92412 -0.00009 0.00000 -0.01395 -0.01361 1.91051 A15 2.00742 -0.00017 0.00000 0.00784 0.00682 2.01424 A16 1.85233 -0.00036 -0.00001 0.00149 0.00138 1.85370 A17 1.90356 -0.00042 0.00000 0.00772 0.00784 1.91141 A18 1.90152 0.00085 0.00001 -0.00547 -0.00508 1.89643 A19 1.89175 0.00024 0.00000 0.00208 0.00241 1.89416 A20 1.91575 -0.00023 0.00000 -0.00751 -0.00691 1.90884 A21 1.99369 0.00009 0.00000 0.02005 0.01856 2.01225 A22 1.84547 0.00008 0.00000 -0.00038 -0.00062 1.84485 A23 1.91583 -0.00023 0.00000 -0.01741 -0.01695 1.89888 A24 1.89562 0.00005 0.00000 0.00155 0.00195 1.89757 A25 1.94708 -0.00035 0.00000 0.02993 0.02747 1.97456 A26 1.89673 0.00021 0.00000 -0.00212 -0.00154 1.89520 A27 1.93110 0.00019 0.00000 -0.00956 -0.00860 1.92250 A28 1.91626 -0.00053 0.00000 -0.01449 -0.01378 1.90247 A29 1.91832 0.00050 0.00000 -0.00566 -0.00497 1.91335 A30 1.85180 -0.00002 0.00000 0.00016 -0.00031 1.85149 D1 1.76956 -0.00028 0.00001 -0.07291 -0.07270 1.69686 D2 -1.38949 -0.00065 0.00000 -0.07824 -0.07832 -1.46780 D3 -0.27883 -0.00016 0.00001 -0.05132 -0.05171 -0.33054 D4 2.84530 -0.00053 0.00000 -0.05665 -0.05732 2.78798 D5 -2.41510 0.00006 0.00001 -0.06402 -0.06459 -2.47969 D6 0.70903 -0.00031 0.00000 -0.06935 -0.07020 0.63883 D7 1.05972 0.00029 0.00000 0.12402 0.12377 1.18349 D8 -3.10829 -0.00045 0.00001 0.12350 0.12304 -2.98525 D9 -1.08172 -0.00025 0.00001 0.11710 0.11700 -0.96472 D10 3.09873 0.00060 0.00001 0.10911 0.10921 -3.07525 D11 -1.06929 -0.00014 0.00001 0.10859 0.10848 -0.96081 D12 0.95728 0.00007 0.00001 0.10219 0.10244 1.05972 D13 -1.04358 0.00091 0.00001 0.11847 0.11860 -0.92498 D14 1.07159 0.00017 0.00001 0.11796 0.11787 1.18947 D15 3.09817 0.00038 0.00001 0.11155 0.11183 -3.07319 D16 -3.11351 0.00018 -0.00001 0.02587 0.02603 -3.08748 D17 0.06768 -0.00018 0.00000 -0.02382 -0.02420 0.04348 D18 0.00958 -0.00023 -0.00001 0.02035 0.02024 0.02982 D19 -3.09242 -0.00058 0.00000 -0.02934 -0.02999 -3.12241 D20 1.61200 0.00022 -0.00002 0.09578 0.09578 1.70777 D21 -2.66383 -0.00017 -0.00003 0.09174 0.09190 -2.57193 D22 -0.50583 0.00077 -0.00002 0.07911 0.07930 -0.42653 D23 -1.49267 -0.00010 -0.00002 0.04912 0.04901 -1.44366 D24 0.51469 -0.00049 -0.00002 0.04509 0.04514 0.55983 D25 2.67269 0.00045 -0.00001 0.03245 0.03253 2.70522 D26 2.25447 -0.00079 0.00003 -0.03532 -0.03547 2.21900 D27 -2.02097 -0.00070 0.00003 -0.03863 -0.03858 -2.05955 D28 0.11267 -0.00074 0.00003 -0.02809 -0.02808 0.08459 D29 0.15591 -0.00055 0.00003 -0.04942 -0.04945 0.10646 D30 2.16366 -0.00045 0.00003 -0.05274 -0.05256 2.11110 D31 -1.98589 -0.00049 0.00003 -0.04220 -0.04206 -2.02795 D32 -1.85878 -0.00035 0.00004 -0.05241 -0.05256 -1.91134 D33 0.14897 -0.00025 0.00004 -0.05573 -0.05567 0.09330 D34 2.28261 -0.00029 0.00004 -0.04519 -0.04517 2.23744 D35 0.63834 -0.00052 -0.00003 -0.06591 -0.06656 0.57178 D36 -1.46543 -0.00020 -0.00003 -0.07301 -0.07311 -1.53854 D37 2.78708 -0.00016 -0.00003 -0.06148 -0.06204 2.72505 D38 -1.49030 -0.00072 -0.00003 -0.06961 -0.06979 -1.56009 D39 2.68911 -0.00040 -0.00003 -0.07671 -0.07634 2.61277 D40 0.65844 -0.00036 -0.00003 -0.06518 -0.06527 0.59317 D41 2.78295 -0.00071 -0.00003 -0.06061 -0.06104 2.72191 D42 0.67918 -0.00040 -0.00003 -0.06770 -0.06759 0.61158 D43 -1.35150 -0.00036 -0.00003 -0.05617 -0.05652 -1.40801 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.229027 0.001800 NO RMS Displacement 0.058128 0.001200 NO Predicted change in Energy=-5.455703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435679 0.033007 0.358556 2 1 0 1.427050 -0.080245 1.463469 3 1 0 2.500481 0.079968 0.075909 4 6 0 0.725518 1.289058 -0.024919 5 1 0 1.342619 2.163979 -0.212329 6 6 0 -0.603103 1.317350 -0.155021 7 1 0 -1.144456 2.199734 -0.479379 8 6 0 -1.461520 0.120609 0.125340 9 1 0 -1.859205 0.235990 1.155174 10 1 0 -2.342273 0.130915 -0.549841 11 6 0 -0.755440 -1.246142 -0.004740 12 1 0 -0.918307 -1.816681 0.930110 13 1 0 -1.241914 -1.835605 -0.803634 14 6 0 0.751201 -1.181357 -0.288348 15 1 0 0.910576 -1.134413 -1.384828 16 1 0 1.233089 -2.115311 0.051154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110736 0.000000 3 H 1.102678 1.761603 0.000000 4 C 1.492999 2.140663 2.150014 0.000000 5 H 2.208079 2.802137 2.401423 1.086933 0.000000 6 C 2.463723 2.948611 3.349131 1.335276 2.122711 7 H 3.471878 3.947861 4.252919 2.129006 2.501626 8 C 2.907890 3.189792 3.962518 2.484147 3.486055 9 H 3.395889 3.315799 4.493999 3.030242 3.979810 10 H 3.886862 4.278529 4.883281 3.320870 4.222049 11 C 2.563047 2.877190 3.516546 2.936134 4.009224 12 H 3.047830 2.966544 4.001881 3.641408 4.718327 13 H 3.465819 3.917195 4.295177 3.773686 4.798555 14 C 1.536774 2.176714 2.187145 2.484553 3.398063 15 H 2.162866 3.080716 2.477150 2.785105 3.527153 16 H 2.179635 2.484704 2.534985 3.442840 4.288794 6 7 8 9 10 6 C 0.000000 7 H 1.084837 0.000000 8 C 1.499223 2.188373 0.000000 9 H 2.112757 2.653097 1.109966 0.000000 10 H 2.142014 2.391599 1.109821 1.775239 0.000000 11 C 2.572408 3.500097 1.543852 2.181837 2.170590 12 H 3.331518 4.262557 2.166986 2.269229 2.830382 13 H 3.281753 4.049518 2.176693 2.917102 2.267686 14 C 2.845252 3.880952 2.600460 3.302552 3.370463 15 H 3.132857 4.019891 3.079371 4.000163 3.588772 16 H 3.898369 4.955179 3.502251 4.038535 4.264967 11 12 13 14 15 11 C 0.000000 12 H 1.107242 0.000000 13 H 1.105602 1.763788 0.000000 14 C 1.534470 2.162298 2.160109 0.000000 15 H 2.166272 3.028075 2.337236 1.108996 0.000000 16 H 2.170905 2.343128 2.633352 1.104422 1.768678 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418212 -0.232535 0.303603 2 1 0 1.427017 -0.335685 1.409505 3 1 0 2.462027 -0.390285 -0.014932 4 6 0 0.946076 1.133282 -0.071465 5 1 0 1.710910 1.873986 -0.290123 6 6 0 -0.356812 1.412626 -0.157553 7 1 0 -0.732081 2.379867 -0.474556 8 6 0 -1.416190 0.402332 0.166012 9 1 0 -1.748426 0.597102 1.207026 10 1 0 -2.302138 0.575804 -0.479516 11 6 0 -0.987055 -1.074369 0.029352 12 1 0 -1.222259 -1.598169 0.976082 13 1 0 -1.604175 -1.565335 -0.745548 14 6 0 0.493653 -1.298536 -0.305090 15 1 0 0.620490 -1.289065 -1.406768 16 1 0 0.801327 -2.305027 0.029666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6537112 4.5585665 2.5452502 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3585819757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998867 0.003755 -0.001388 -0.047424 Ang= 5.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.233276057702E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9999 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 0.000127449 -0.003304008 0.003748897 2 1 -0.000379871 0.000528477 0.000313509 3 1 0.001492699 -0.001041870 -0.001355055 4 6 -0.000036249 0.004926776 -0.001620951 5 1 0.000519045 -0.000362998 0.000479427 6 6 -0.001530432 -0.002471394 -0.001970642 7 1 0.000139348 0.002029928 0.000937308 8 6 -0.000486049 -0.000959438 -0.002669130 9 1 -0.000836264 -0.001154568 0.000435544 10 1 0.000057780 0.000314334 0.000896008 11 6 -0.000204356 0.000698642 0.003983364 12 1 -0.000362905 0.000003734 0.000307649 13 1 -0.000465060 0.000091552 -0.000357136 14 6 0.001247947 0.000781607 -0.003416135 15 1 0.000251782 0.000058213 -0.000002239 16 1 0.000465136 -0.000138988 0.000289581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004926776 RMS 0.001568916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003806693 RMS 0.000750153 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 20 21 DE= -2.18D-04 DEPred=-5.46D-04 R= 3.99D-01 Trust test= 3.99D-01 RLast= 4.91D-01 DXMaxT set to 2.01D-01 ITU= 0 0 -1 -1 1 1 0 0 0 0 1 -1 -1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00004 0.00289 0.01155 0.01269 0.02185 Eigenvalues --- 0.02838 0.03151 0.03613 0.04478 0.04731 Eigenvalues --- 0.05052 0.05232 0.05531 0.08191 0.08411 Eigenvalues --- 0.08817 0.09483 0.10045 0.10517 0.11789 Eigenvalues --- 0.12710 0.15080 0.16157 0.19108 0.19629 Eigenvalues --- 0.21652 0.26992 0.28373 0.30444 0.31886 Eigenvalues --- 0.32475 0.32770 0.32920 0.33013 0.33032 Eigenvalues --- 0.33352 0.34609 0.35586 0.37731 0.38766 Eigenvalues --- 0.50909 0.65051 Eigenvalue 1 is 3.87D-05 Eigenvector: D32 D29 D33 D26 D30 1 0.25028 0.24655 0.24639 0.24271 0.24266 D34 D27 D31 D28 D42 1 0.23957 0.23882 0.23584 0.23200 -0.19214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.39128385D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.69366 0.30634 Iteration 1 RMS(Cart)= 0.13067042 RMS(Int)= 0.44707064 Iteration 2 RMS(Cart)= 0.11733427 RMS(Int)= 0.34056472 Iteration 3 RMS(Cart)= 0.10629130 RMS(Int)= 0.23904581 Iteration 4 RMS(Cart)= 0.10385212 RMS(Int)= 0.14484057 Iteration 5 RMS(Cart)= 0.08782883 RMS(Int)= 0.07235535 Iteration 6 RMS(Cart)= 0.05125535 RMS(Int)= 0.04497530 Iteration 7 RMS(Cart)= 0.00531484 RMS(Int)= 0.04452648 Iteration 8 RMS(Cart)= 0.00024314 RMS(Int)= 0.04452621 Iteration 9 RMS(Cart)= 0.00001209 RMS(Int)= 0.04452620 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.04452620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09899 0.00026 -0.00191 0.01470 0.01278 2.11177 R2 2.08376 0.00174 0.00166 -0.02267 -0.02101 2.06275 R3 2.82136 0.00381 0.00503 -0.03511 0.02157 2.84293 R4 2.90408 -0.00030 -0.00073 -0.01876 -0.01327 2.89082 R5 2.05401 -0.00008 -0.00150 0.02341 0.02191 2.07592 R6 2.52331 0.00216 0.00210 -0.01537 0.02790 2.55121 R7 2.05005 0.00130 0.00092 -0.00640 -0.00548 2.04456 R8 2.83312 0.00138 0.00160 -0.00294 -0.00956 2.82356 R9 2.09753 0.00058 0.00251 -0.01938 -0.01687 2.08066 R10 2.09726 -0.00059 -0.00137 0.02893 0.02756 2.12481 R11 2.91746 -0.00062 -0.00079 -0.00779 -0.05167 2.86579 R12 2.09238 0.00031 -0.00009 0.00785 0.00776 2.10014 R13 2.08928 0.00041 0.00049 -0.01056 -0.01007 2.07921 R14 2.89973 0.00187 0.00033 -0.04377 -0.08724 2.81249 R15 2.09570 0.00004 -0.00024 0.00411 0.00387 2.09957 R16 2.08706 0.00041 0.00027 -0.00954 -0.00927 2.07778 A1 1.84090 0.00039 0.00218 -0.03180 -0.03609 1.80480 A2 1.91515 -0.00032 0.00323 0.01990 0.01585 1.93099 A3 1.91210 0.00045 0.00182 -0.01101 0.00773 1.91983 A4 1.93655 0.00061 0.00290 -0.01337 0.02605 1.96260 A5 1.93462 -0.00110 0.00117 0.03846 0.04934 1.98397 A6 1.92284 -0.00002 -0.01071 -0.00311 -0.06035 1.86248 A7 2.03916 -0.00027 0.00200 -0.00434 0.01935 2.05851 A8 2.11314 -0.00093 -0.00668 0.07045 0.02067 2.13380 A9 2.13065 0.00120 0.00471 -0.06627 -0.03992 2.09073 A10 2.14468 -0.00119 -0.00064 -0.00106 0.04945 2.19413 A11 2.13482 0.00019 -0.00399 0.08082 -0.02702 2.10779 A12 2.00365 0.00101 0.00445 -0.08053 -0.02590 1.97774 A13 1.87096 0.00094 -0.00080 -0.02435 0.05648 1.92744 A14 1.91051 -0.00010 0.00417 -0.04944 -0.01500 1.89551 A15 2.01424 -0.00011 -0.00209 0.05892 -0.11916 1.89508 A16 1.85370 -0.00036 -0.00042 0.00773 -0.01475 1.83896 A17 1.91141 -0.00113 -0.00240 0.01782 0.06709 1.97850 A18 1.89643 0.00072 0.00156 -0.01409 0.03021 1.92664 A19 1.89416 -0.00026 -0.00074 0.02078 0.05249 1.94665 A20 1.90884 -0.00077 0.00212 0.03442 0.11366 2.02251 A21 2.01225 0.00090 -0.00569 -0.05078 -0.24568 1.76657 A22 1.84485 0.00017 0.00019 -0.00992 -0.04048 1.80437 A23 1.89888 0.00012 0.00519 -0.02170 0.01306 1.91194 A24 1.89757 -0.00021 -0.00060 0.02978 0.11746 2.01502 A25 1.97456 -0.00042 -0.00842 -0.05966 -0.18536 1.78920 A26 1.89520 0.00024 0.00047 0.01741 0.03272 1.92792 A27 1.92250 -0.00036 0.00263 0.03128 0.08693 2.00942 A28 1.90247 0.00050 0.00422 0.00427 0.02077 1.92325 A29 1.91335 0.00014 0.00152 0.01106 0.07173 1.98508 A30 1.85149 -0.00006 0.00010 -0.00086 -0.02055 1.83094 D1 1.69686 -0.00024 0.02227 -0.33532 -0.30646 1.39040 D2 -1.46780 -0.00001 0.02399 -0.34443 -0.30199 -1.76979 D3 -0.33054 -0.00089 0.01584 -0.30063 -0.28739 -0.61793 D4 2.78798 -0.00066 0.01756 -0.30974 -0.28292 2.50506 D5 -2.47969 0.00011 0.01979 -0.33822 -0.32488 -2.80457 D6 0.63883 0.00033 0.02151 -0.34733 -0.32041 0.31842 D7 1.18349 -0.00055 -0.03792 -0.14286 -0.15398 1.02951 D8 -2.98525 -0.00003 -0.03769 -0.16406 -0.21938 3.07856 D9 -0.96472 -0.00016 -0.03584 -0.13795 -0.17041 -1.13513 D10 -3.07525 -0.00044 -0.03346 -0.16580 -0.16426 3.04367 D11 -0.96081 0.00009 -0.03323 -0.18701 -0.22966 -1.19047 D12 1.05972 -0.00004 -0.03138 -0.16090 -0.18070 0.87902 D13 -0.92498 -0.00043 -0.03633 -0.15850 -0.14093 -1.06591 D14 1.18947 0.00009 -0.03611 -0.17971 -0.20633 0.98314 D15 -3.07319 -0.00004 -0.03426 -0.15360 -0.15736 3.05263 D16 -3.08748 -0.00076 -0.00797 0.10773 0.09016 -2.99731 D17 0.04348 -0.00009 0.00741 0.01470 0.00450 0.04798 D18 0.02982 -0.00054 -0.00620 0.09909 0.09552 0.12534 D19 -3.12241 0.00013 0.00919 0.00606 0.00986 -3.11255 D20 1.70777 -0.00046 -0.02934 0.84642 0.80818 2.51596 D21 -2.57193 -0.00042 -0.02815 0.81762 0.81309 -1.75884 D22 -0.42653 0.00037 -0.02429 0.80259 0.76320 0.33667 D23 -1.44366 0.00016 -0.01501 0.76072 0.73291 -0.71075 D24 0.55983 0.00019 -0.01383 0.73192 0.73781 1.29764 D25 2.70522 0.00098 -0.00997 0.71688 0.68792 -2.89004 D26 2.21900 0.00017 0.01087 -1.28227 -1.26115 0.95785 D27 -2.05955 -0.00018 0.01182 -1.26444 -1.20795 3.01569 D28 0.08459 -0.00042 0.00860 -1.23464 -1.15864 -1.07405 D29 0.10646 -0.00012 0.01515 -1.30528 -1.29746 -1.19100 D30 2.11110 -0.00046 0.01610 -1.28745 -1.24426 0.86684 D31 -2.02795 -0.00070 0.01288 -1.25765 -1.19495 3.06029 D32 -1.91134 0.00053 0.01610 -1.31638 -1.33797 3.03388 D33 0.09330 0.00018 0.01705 -1.29855 -1.28476 -1.19146 D34 2.23744 -0.00006 0.01384 -1.26876 -1.23546 1.00198 D35 0.57178 0.00082 0.02039 0.94502 0.90876 1.48054 D36 -1.53854 0.00045 0.02240 0.95910 0.96672 -0.57182 D37 2.72505 0.00016 0.01900 0.95160 0.93625 -2.62189 D38 -1.56009 0.00044 0.02138 0.97008 0.98337 -0.57672 D39 2.61277 0.00006 0.02339 0.98416 1.04133 -2.62909 D40 0.59317 -0.00022 0.01999 0.97666 1.01086 1.60403 D41 2.72191 0.00028 0.01870 0.97750 0.95706 -2.60422 D42 0.61158 -0.00009 0.02071 0.99158 1.01502 1.62660 D43 -1.40801 -0.00038 0.01731 0.98408 0.98454 -0.42347 Item Value Threshold Converged? Maximum Force 0.003807 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 2.224542 0.001800 NO RMS Displacement 0.543649 0.001200 NO Predicted change in Energy=-1.642148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452775 -0.101741 0.266748 2 1 0 1.629778 -0.444756 1.315469 3 1 0 2.460263 -0.011858 -0.143608 4 6 0 0.708912 1.205846 0.254961 5 1 0 1.281096 2.125275 0.439407 6 6 0 -0.616115 1.278849 0.006792 7 1 0 -1.181971 2.189270 -0.139917 8 6 0 -1.422473 0.039849 -0.210450 9 1 0 -2.429226 0.156025 0.219948 10 1 0 -1.584317 -0.093741 -1.315096 11 6 0 -0.657993 -1.140073 0.358018 12 1 0 -0.391180 -0.977669 1.424568 13 1 0 -1.197044 -2.099125 0.373543 14 6 0 0.576001 -1.113323 -0.473603 15 1 0 0.341309 -0.748620 -1.496505 16 1 0 1.030179 -2.103352 -0.623601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117500 0.000000 3 H 1.091560 1.733785 0.000000 4 C 1.504411 2.167293 2.169998 0.000000 5 H 2.240287 2.737540 2.509518 1.098528 0.000000 6 C 2.500782 3.118893 3.339558 1.350042 2.122028 7 H 3.515109 4.118517 4.255685 2.167601 2.531089 8 C 2.918016 3.446667 3.883656 2.473653 3.475715 9 H 3.890830 4.246954 4.905860 3.309268 4.206256 10 H 3.424356 4.168152 4.211617 3.068046 4.026524 11 C 2.354103 2.575670 3.353806 2.717054 3.798576 12 H 2.346906 2.092887 3.394510 2.710336 3.659961 13 H 3.320013 3.408091 4.242643 3.817009 4.898067 14 C 1.529754 2.181332 2.207388 2.434546 3.437915 15 H 2.182400 3.108004 2.619755 2.650039 3.590296 16 H 2.231088 2.621155 2.578736 3.438877 4.367406 6 7 8 9 10 6 C 0.000000 7 H 1.081935 0.000000 8 C 1.494165 2.163984 0.000000 9 H 2.143254 2.412308 1.101040 0.000000 10 H 2.137476 2.599051 1.124404 1.769919 0.000000 11 C 2.444646 3.406907 1.516510 2.199136 2.179953 12 H 2.674427 3.619734 2.184535 2.624881 3.116194 13 H 3.447128 4.319051 2.228694 2.574406 2.650102 14 C 2.715586 3.756186 2.322274 3.335213 2.532712 15 H 2.699480 3.576578 2.320894 3.382374 2.042011 16 H 3.814049 4.853263 3.283217 4.217089 3.369316 11 12 13 14 15 11 C 0.000000 12 H 1.111348 0.000000 13 H 1.100272 1.735434 0.000000 14 C 1.488305 2.134689 2.198443 0.000000 15 H 2.142684 3.020211 2.772629 1.111044 0.000000 16 H 2.177477 2.735401 2.440253 1.099516 1.752657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465089 0.032335 0.116986 2 1 0 1.751724 -0.219630 1.167301 3 1 0 2.426447 0.156964 -0.384774 4 6 0 0.631544 1.284187 0.080613 5 1 0 1.150018 2.250092 0.151158 6 6 0 -0.711227 1.252081 -0.055577 7 1 0 -1.350632 2.110293 -0.214376 8 6 0 -1.442422 -0.049524 -0.116447 9 1 0 -2.416075 0.032434 0.391068 10 1 0 -1.684641 -0.274998 -1.191051 11 6 0 -0.551691 -1.131674 0.462649 12 1 0 -0.210312 -0.873517 1.488275 13 1 0 -1.017960 -2.120007 0.590667 14 6 0 0.604677 -1.086379 -0.473199 15 1 0 0.261275 -0.814675 -1.494311 16 1 0 1.114334 -2.053109 -0.594103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9474085 4.7216612 2.7910639 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.5966922789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991850 0.006605 -0.028329 -0.124046 Ang= 14.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.147774668879E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0007 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 0.009067639 0.007648292 0.003017746 2 1 -0.000271552 0.002306231 -0.001680186 3 1 0.003938184 0.002007410 -0.006042760 4 6 -0.008117867 0.017874179 -0.000370120 5 1 0.000068403 -0.007079357 -0.001150584 6 6 0.014456156 0.003771424 -0.002675468 7 1 0.003771791 0.004797935 0.005139167 8 6 -0.025149761 0.007099785 -0.001477679 9 1 -0.002303166 -0.001498130 0.002382531 10 1 -0.002272965 0.000070433 0.005014686 11 6 -0.027468537 -0.016653114 0.013507302 12 1 -0.006510921 -0.001377872 0.004174824 13 1 -0.002941759 0.001083774 -0.005388544 14 6 0.033296028 -0.017173604 -0.013063504 15 1 0.006128115 -0.002977149 -0.004361285 16 1 0.004310210 0.000099763 0.002973875 ------------------------------------------------------------------- Cartesian Forces: Max 0.033296028 RMS 0.009848530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046458593 RMS 0.007423989 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 20 22 21 DE= 1.71D-02 DEPred=-1.64D-03 R=-1.04D+01 Trust test=-1.04D+01 RLast= 5.21D+00 DXMaxT set to 1.01D-01 ITU= -1 0 0 -1 -1 1 1 0 0 0 0 1 -1 -1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52583. Iteration 1 RMS(Cart)= 0.13937730 RMS(Int)= 0.18264817 Iteration 2 RMS(Cart)= 0.10340017 RMS(Int)= 0.08444071 Iteration 3 RMS(Cart)= 0.07051785 RMS(Int)= 0.01554423 Iteration 4 RMS(Cart)= 0.00929146 RMS(Int)= 0.01121580 Iteration 5 RMS(Cart)= 0.00011160 RMS(Int)= 0.01121519 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.01121519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11177 -0.00233 -0.00672 0.00000 -0.00672 2.10505 R2 2.06275 0.00607 0.01105 0.00000 0.01105 2.07380 R3 2.84293 0.00934 -0.01134 0.00000 -0.02138 2.82155 R4 2.89082 0.01250 0.00698 0.00000 0.00514 2.89596 R5 2.07592 -0.00608 -0.01152 0.00000 -0.01152 2.06440 R6 2.55121 0.00074 -0.01467 0.00000 -0.02349 2.52772 R7 2.04456 0.00137 0.00288 0.00000 0.00288 2.04744 R8 2.82356 0.02246 0.00503 0.00000 0.00532 2.82889 R9 2.08066 0.00288 0.00887 0.00000 0.00887 2.08953 R10 2.12481 -0.00461 -0.01449 0.00000 -0.01449 2.11032 R11 2.86579 0.01942 0.02717 0.00000 0.03726 2.90305 R12 2.10014 0.00224 -0.00408 0.00000 -0.00408 2.09606 R13 2.07921 0.00042 0.00530 0.00000 0.00530 2.08451 R14 2.81249 0.04646 0.04587 0.00000 0.05486 2.86735 R15 2.09957 0.00174 -0.00203 0.00000 -0.00203 2.09753 R16 2.07778 0.00128 0.00488 0.00000 0.00488 2.08266 A1 1.80480 0.00176 0.01898 0.00000 0.02066 1.82546 A2 1.93099 -0.00691 -0.00833 0.00000 -0.00708 1.92392 A3 1.91983 0.00216 -0.00406 0.00000 -0.00705 1.91277 A4 1.96260 0.00267 -0.01370 0.00000 -0.02229 1.94031 A5 1.98397 -0.00414 -0.02595 0.00000 -0.02958 1.95439 A6 1.86248 0.00401 0.03174 0.00000 0.04332 1.90581 A7 2.05851 -0.00660 -0.01017 0.00000 -0.01679 2.04172 A8 2.13380 0.00545 -0.01087 0.00000 0.00228 2.13608 A9 2.09073 0.00120 0.02099 0.00000 0.01443 2.10516 A10 2.19413 -0.01029 -0.02600 0.00000 -0.03756 2.15656 A11 2.10779 0.00724 0.01421 0.00000 0.03806 2.14586 A12 1.97774 0.00309 0.01362 0.00000 0.00213 1.97987 A13 1.92744 0.00777 -0.02970 0.00000 -0.04783 1.87960 A14 1.89551 -0.00260 0.00789 0.00000 -0.00383 1.89169 A15 1.89508 -0.00533 0.06266 0.00000 0.10904 2.00412 A16 1.83896 -0.00120 0.00775 0.00000 0.01419 1.85315 A17 1.97850 -0.00181 -0.03528 0.00000 -0.04850 1.93000 A18 1.92664 0.00336 -0.01589 0.00000 -0.02758 1.89906 A19 1.94665 -0.00811 -0.02760 0.00000 -0.03894 1.90772 A20 2.02251 0.00015 -0.05977 0.00000 -0.07973 1.94277 A21 1.76657 0.00604 0.12918 0.00000 0.18235 1.94892 A22 1.80437 0.00139 0.02129 0.00000 0.03134 1.83571 A23 1.91194 -0.00149 -0.00687 0.00000 -0.01915 1.89279 A24 2.01502 0.00120 -0.06176 0.00000 -0.08329 1.93174 A25 1.78920 0.00092 0.09747 0.00000 0.12928 1.91848 A26 1.92792 -0.00580 -0.01721 0.00000 -0.02370 1.90422 A27 2.00942 0.00129 -0.04571 0.00000 -0.05781 1.95161 A28 1.92325 -0.00050 -0.01092 0.00000 -0.01484 1.90841 A29 1.98508 0.00436 -0.03772 0.00000 -0.05345 1.93163 A30 1.83094 -0.00061 0.01081 0.00000 0.01684 1.84778 D1 1.39040 -0.00065 0.16115 0.00000 0.15959 1.54999 D2 -1.76979 0.00213 0.15880 0.00000 0.15550 -1.61429 D3 -0.61793 -0.00010 0.15112 0.00000 0.15189 -0.46604 D4 2.50506 0.00269 0.14877 0.00000 0.14780 2.65286 D5 -2.80457 0.00051 0.17083 0.00000 0.17359 -2.63098 D6 0.31842 0.00330 0.16848 0.00000 0.16950 0.48792 D7 1.02951 0.00522 0.08097 0.00000 0.07613 1.10564 D8 3.07856 0.00256 0.11536 0.00000 0.11959 -3.08503 D9 -1.13513 -0.00163 0.08961 0.00000 0.08810 -1.04703 D10 3.04367 0.00632 0.08637 0.00000 0.07950 3.12318 D11 -1.19047 0.00365 0.12076 0.00000 0.12297 -1.06750 D12 0.87902 -0.00054 0.09502 0.00000 0.09148 0.97050 D13 -1.06591 0.00993 0.07411 0.00000 0.06252 -1.00339 D14 0.98314 0.00727 0.10849 0.00000 0.10599 1.08912 D15 3.05263 0.00308 0.08275 0.00000 0.07449 3.12713 D16 -2.99731 -0.00371 -0.04741 0.00000 -0.04603 -3.04334 D17 0.04798 -0.00298 -0.00236 0.00000 0.00178 0.04976 D18 0.12534 -0.00095 -0.05023 0.00000 -0.05060 0.07475 D19 -3.11255 -0.00022 -0.00518 0.00000 -0.00278 -3.11533 D20 2.51596 0.00043 -0.42497 0.00000 -0.42246 2.09350 D21 -1.75884 0.00176 -0.42755 0.00000 -0.43297 -2.19181 D22 0.33667 0.00118 -0.40131 0.00000 -0.40130 -0.06464 D23 -0.71075 0.00034 -0.38539 0.00000 -0.38138 -1.09213 D24 1.29764 0.00166 -0.38796 0.00000 -0.39189 0.90575 D25 -2.89004 0.00109 -0.36173 0.00000 -0.36022 3.03292 D26 0.95785 0.00806 0.66315 0.00000 0.66545 1.62330 D27 3.01569 0.00385 0.63518 0.00000 0.62782 -2.63968 D28 -1.07405 0.00991 0.60925 0.00000 0.60302 -0.47103 D29 -1.19100 0.00323 0.68224 0.00000 0.68322 -0.50778 D30 0.86684 -0.00099 0.65427 0.00000 0.64559 1.51243 D31 3.06029 0.00508 0.62834 0.00000 0.62079 -2.60210 D32 3.03388 0.00362 0.70354 0.00000 0.71258 -2.53672 D33 -1.19146 -0.00060 0.67557 0.00000 0.67495 -0.51651 D34 1.00198 0.00547 0.64964 0.00000 0.65016 1.65214 D35 1.48054 -0.01222 -0.47785 0.00000 -0.47190 1.00864 D36 -0.57182 -0.00578 -0.50833 0.00000 -0.50950 -1.08132 D37 -2.62189 -0.00747 -0.49231 0.00000 -0.48832 -3.11021 D38 -0.57672 -0.00543 -0.51709 0.00000 -0.51771 -1.09444 D39 -2.62909 0.00100 -0.54756 0.00000 -0.55531 3.09879 D40 1.60403 -0.00068 -0.53154 0.00000 -0.53413 1.06990 D41 -2.60422 -0.00690 -0.50325 0.00000 -0.49550 -3.09972 D42 1.62660 -0.00047 -0.53373 0.00000 -0.53310 1.09351 D43 -0.42347 -0.00215 -0.51770 0.00000 -0.51192 -0.93538 Item Value Threshold Converged? Maximum Force 0.046459 0.000450 NO RMS Force 0.007424 0.000300 NO Maximum Displacement 1.300634 0.001800 NO RMS Displacement 0.300309 0.001200 NO Predicted change in Energy=-1.985197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459172 -0.024992 0.319026 2 1 0 1.545155 -0.253226 1.405942 3 1 0 2.496677 0.048367 -0.030979 4 6 0 0.729897 1.262260 0.117820 5 1 0 1.329793 2.175161 0.105858 6 6 0 -0.593761 1.314444 -0.067694 7 1 0 -1.130199 2.226009 -0.302580 8 6 0 -1.469778 0.101160 -0.029053 9 1 0 -2.208300 0.245557 0.781121 10 1 0 -2.054752 0.058667 -0.979368 11 6 0 -0.722288 -1.228636 0.152302 12 1 0 -0.676128 -1.479060 1.231865 13 1 0 -1.270940 -2.063886 -0.314723 14 6 0 0.695083 -1.152169 -0.383913 15 1 0 0.665094 -0.945845 -1.474123 16 1 0 1.205269 -2.122955 -0.274829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113944 0.000000 3 H 1.097406 1.749599 0.000000 4 C 1.493099 2.149559 2.148764 0.000000 5 H 2.214238 2.762908 2.429731 1.092431 0.000000 6 C 2.481567 3.033835 3.339925 1.337613 2.114477 7 H 3.486867 4.027800 4.239117 2.136704 2.494186 8 C 2.952257 3.357770 3.966806 2.491644 3.486728 9 H 3.706356 3.837656 4.778618 3.179096 4.086251 10 H 3.747064 4.329701 4.649199 3.225945 4.136714 11 C 2.497063 2.768453 3.467861 2.883504 3.974799 12 H 2.739908 2.543042 3.740922 3.276101 4.317978 13 H 3.465867 3.764248 4.328632 3.905597 4.991013 14 C 1.532476 2.175845 2.193534 2.466255 3.422550 15 H 2.166544 3.090146 2.534920 2.722904 3.560736 16 H 2.195126 2.537006 2.538077 3.440905 4.316738 6 7 8 9 10 6 C 0.000000 7 H 1.083461 0.000000 8 C 1.496982 2.169127 0.000000 9 H 2.114176 2.501779 1.105734 0.000000 10 H 2.131342 2.451573 1.116736 1.777027 0.000000 11 C 2.555812 3.508259 1.536226 2.185610 2.171011 12 H 3.082094 4.035868 2.171840 2.350537 3.025683 13 H 3.454375 4.292220 2.192844 2.722690 2.358250 14 C 2.800944 3.840618 2.526535 3.426451 3.063051 15 H 2.944768 3.828348 2.782467 3.842129 2.941325 16 H 3.885244 4.936462 3.487544 4.286878 3.985421 11 12 13 14 15 11 C 0.000000 12 H 1.109189 0.000000 13 H 1.103074 1.757202 0.000000 14 C 1.517337 2.144252 2.168239 0.000000 15 H 2.156399 3.066850 2.518422 1.109967 0.000000 16 H 2.167422 2.494871 2.477234 1.102096 1.765129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457430 -0.113086 0.228964 2 1 0 1.583845 -0.308266 1.318365 3 1 0 2.477523 -0.130752 -0.175262 4 6 0 0.815138 1.217536 0.013903 5 1 0 1.479050 2.081556 -0.064180 6 6 0 -0.509063 1.362811 -0.106904 7 1 0 -0.988715 2.303304 -0.350409 8 6 0 -1.468631 0.221245 0.023518 9 1 0 -2.150590 0.449749 0.863377 10 1 0 -2.104654 0.189168 -0.893839 11 6 0 -0.812379 -1.153855 0.219535 12 1 0 -0.727644 -1.368404 1.304472 13 1 0 -1.444917 -1.961436 -0.186029 14 6 0 0.576384 -1.203727 -0.389697 15 1 0 0.503948 -1.034724 -1.484328 16 1 0 1.018875 -2.205738 -0.268081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7406774 4.5926889 2.5879926 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8716259211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998419 0.000734 -0.008147 -0.055602 Ang= 6.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997358 -0.009745 0.019338 0.069339 Ang= -8.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.365890512313E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001087975 -0.001741577 0.006247512 2 1 -0.000636390 0.001396625 -0.000588501 3 1 0.003271109 -0.000519993 -0.003541279 4 6 -0.001573465 0.011042741 -0.000726526 5 1 0.000677502 -0.002900910 0.000303151 6 6 0.002558060 -0.003187740 -0.001570256 7 1 0.001113840 0.004004268 0.002421059 8 6 -0.005968928 -0.001798584 -0.006918912 9 1 -0.002057769 -0.002337202 0.001290918 10 1 0.000614479 0.000211483 0.002435615 11 6 -0.006402727 -0.001283444 0.009459533 12 1 -0.001577751 -0.000157589 0.001081295 13 1 -0.001694777 0.000879443 -0.001621280 14 6 0.007652603 -0.002633488 -0.008905273 15 1 0.001140051 -0.000681720 -0.000695530 16 1 0.001796189 -0.000292314 0.001328475 ------------------------------------------------------------------- Cartesian Forces: Max 0.011042741 RMS 0.003663848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012804239 RMS 0.002150530 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 23 ITU= 0 -1 0 0 -1 -1 1 1 0 0 0 0 1 -1 -1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00440 0.01155 0.01293 0.02248 Eigenvalues --- 0.02685 0.03260 0.03431 0.04449 0.04793 Eigenvalues --- 0.05110 0.05390 0.05478 0.07726 0.07958 Eigenvalues --- 0.08474 0.09274 0.09692 0.10398 0.11460 Eigenvalues --- 0.12492 0.15395 0.16163 0.18046 0.19133 Eigenvalues --- 0.20988 0.26883 0.28288 0.31644 0.31972 Eigenvalues --- 0.32498 0.32707 0.32909 0.33000 0.33028 Eigenvalues --- 0.33775 0.34572 0.35852 0.37029 0.38383 Eigenvalues --- 0.52845 0.65915 RFO step: Lambda=-1.41481103D-03 EMin= 1.98303603D-04 Quartic linear search produced a step of -0.12571. Iteration 1 RMS(Cart)= 0.02917182 RMS(Int)= 0.00119059 Iteration 2 RMS(Cart)= 0.00053306 RMS(Int)= 0.00109766 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00109766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10505 -0.00091 -0.00076 -0.00061 -0.00137 2.10367 R2 2.07380 0.00419 0.00125 0.00718 0.00843 2.08223 R3 2.82155 0.00477 -0.00002 0.01069 0.00963 2.83117 R4 2.89596 0.00356 0.00102 -0.00257 -0.00185 2.89411 R5 2.06440 -0.00206 -0.00131 -0.00051 -0.00182 2.06258 R6 2.52772 0.00178 -0.00056 0.00279 0.00141 2.52913 R7 2.04744 0.00229 0.00033 0.00620 0.00653 2.05398 R8 2.82889 0.00744 0.00053 0.00351 0.00417 2.83305 R9 2.08953 0.00202 0.00101 0.00409 0.00510 2.09463 R10 2.11032 -0.00240 -0.00164 -0.00330 -0.00494 2.10538 R11 2.90305 0.00216 0.00181 -0.00519 -0.00234 2.90071 R12 2.09606 0.00102 -0.00046 0.00155 0.00109 2.09715 R13 2.08451 0.00086 0.00060 0.00024 0.00084 2.08535 R14 2.86735 0.01280 0.00407 0.01625 0.02120 2.88856 R15 2.09753 0.00053 -0.00023 0.00064 0.00041 2.09794 R16 2.08266 0.00122 0.00055 0.00149 0.00205 2.08470 A1 1.82546 0.00097 0.00194 0.00719 0.00930 1.83476 A2 1.92392 -0.00174 -0.00110 -0.00550 -0.00654 1.91738 A3 1.91277 0.00084 -0.00009 0.00696 0.00660 1.91937 A4 1.94031 0.00076 -0.00047 0.00063 -0.00057 1.93973 A5 1.95439 -0.00199 -0.00248 -0.01769 -0.02043 1.93396 A6 1.90581 0.00109 0.00214 0.00826 0.01140 1.91721 A7 2.04172 -0.00173 -0.00032 -0.00781 -0.00889 2.03283 A8 2.13608 -0.00099 -0.00288 0.00148 -0.00034 2.13574 A9 2.10516 0.00273 0.00320 0.00698 0.00942 2.11458 A10 2.15656 -0.00455 -0.00149 -0.01159 -0.01434 2.14223 A11 2.14586 0.00273 -0.00139 0.00775 0.00872 2.15458 A12 1.97987 0.00185 0.00299 0.00454 0.00628 1.98615 A13 1.87960 0.00247 -0.00109 0.01432 0.01142 1.89103 A14 1.89169 0.00051 0.00237 0.00251 0.00371 1.89539 A15 2.00412 -0.00177 0.00127 -0.00827 -0.00234 2.00178 A16 1.85315 -0.00052 0.00007 -0.00633 -0.00569 1.84746 A17 1.93000 -0.00228 -0.00234 -0.00955 -0.01311 1.91689 A18 1.89906 0.00170 -0.00033 0.00749 0.00587 1.90493 A19 1.90772 -0.00109 -0.00170 0.00138 -0.00166 1.90606 A20 1.94277 -0.00109 -0.00427 -0.01098 -0.01710 1.92568 A21 1.94892 0.00038 0.00796 -0.00447 0.00868 1.95760 A22 1.83571 0.00031 0.00115 0.00079 0.00276 1.83846 A23 1.89279 0.00147 0.00077 0.01156 0.01110 1.90389 A24 1.93174 0.00006 -0.00430 0.00272 -0.00361 1.92813 A25 1.91848 -0.00116 0.00705 -0.00145 0.00868 1.92715 A26 1.90422 0.00003 -0.00113 0.00127 -0.00063 1.90359 A27 1.95161 -0.00057 -0.00366 -0.01036 -0.01514 1.93647 A28 1.90841 0.00062 -0.00075 0.00611 0.00490 1.91331 A29 1.93163 0.00137 -0.00230 0.00538 0.00167 1.93330 A30 1.84778 -0.00023 0.00047 -0.00057 0.00039 1.84817 D1 1.54999 -0.00038 0.01846 -0.07325 -0.05487 1.49513 D2 -1.61429 -0.00009 0.01842 -0.04066 -0.02260 -1.63689 D3 -0.46604 -0.00097 0.01703 -0.07910 -0.06196 -0.52800 D4 2.65286 -0.00067 0.01699 -0.04651 -0.02969 2.62317 D5 -2.63098 0.00027 0.01902 -0.06285 -0.04358 -2.67456 D6 0.48792 0.00057 0.01897 -0.03026 -0.01131 0.47661 D7 1.10564 0.00006 0.00979 0.03213 0.04149 1.14713 D8 -3.08503 0.00014 0.01254 0.03951 0.05245 -3.03258 D9 -1.04703 -0.00046 0.01035 0.03348 0.04373 -1.00330 D10 3.12318 0.00060 0.01065 0.03485 0.04488 -3.11513 D11 -1.06750 0.00068 0.01341 0.04224 0.05584 -1.01166 D12 0.97050 0.00008 0.01122 0.03621 0.04712 1.01762 D13 -1.00339 0.00100 0.00986 0.02943 0.03821 -0.96517 D14 1.08912 0.00107 0.01261 0.03682 0.04918 1.13830 D15 3.12713 0.00047 0.01042 0.03079 0.04046 -3.11560 D16 -3.04334 -0.00126 -0.00555 -0.04189 -0.04740 -3.09075 D17 0.04976 -0.00038 -0.00079 -0.02266 -0.02334 0.02642 D18 0.07475 -0.00102 -0.00565 -0.00833 -0.01389 0.06086 D19 -3.11533 -0.00014 -0.00089 0.01090 0.01018 -3.10515 D20 2.09350 -0.00073 -0.04849 0.07510 0.02673 2.12023 D21 -2.19181 0.00017 -0.04778 0.07628 0.02786 -2.16396 D22 -0.06464 0.00156 -0.04549 0.08224 0.03666 -0.02798 D23 -1.09213 -0.00010 -0.04419 0.09213 0.04832 -1.04381 D24 0.90575 0.00080 -0.04349 0.09331 0.04944 0.95519 D25 3.03292 0.00219 -0.04119 0.09928 0.05825 3.09117 D26 1.62330 0.00038 0.07489 -0.06721 0.00782 1.63112 D27 -2.63968 -0.00053 0.07293 -0.07176 0.00046 -2.63922 D28 -0.47103 -0.00099 0.06985 -0.07972 -0.01057 -0.48160 D29 -0.50778 0.00019 0.07722 -0.07262 0.00464 -0.50314 D30 1.51243 -0.00072 0.07526 -0.07717 -0.00272 1.50971 D31 -2.60210 -0.00118 0.07218 -0.08514 -0.01375 -2.61585 D32 -2.53672 0.00111 0.07862 -0.06397 0.01546 -2.52126 D33 -0.51651 0.00020 0.07666 -0.06852 0.00811 -0.50840 D34 1.65214 -0.00026 0.07358 -0.07649 -0.00292 1.64922 D35 1.00864 -0.00010 -0.05492 0.03027 -0.02403 0.98461 D36 -1.08132 0.00019 -0.05748 0.02583 -0.03172 -1.11304 D37 -3.11021 -0.00069 -0.05631 0.01978 -0.03609 3.13688 D38 -1.09444 0.00005 -0.05854 0.02373 -0.03491 -1.12935 D39 3.09879 0.00033 -0.06110 0.01929 -0.04260 3.05619 D40 1.06990 -0.00055 -0.05993 0.01325 -0.04698 1.02292 D41 -3.09972 -0.00119 -0.05802 0.01471 -0.04261 3.14086 D42 1.09351 -0.00091 -0.06058 0.01027 -0.05030 1.04321 D43 -0.93538 -0.00179 -0.05941 0.00423 -0.05468 -0.99006 Item Value Threshold Converged? Maximum Force 0.012804 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.111964 0.001800 NO RMS Displacement 0.029149 0.001200 NO Predicted change in Energy=-8.293083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467642 -0.020082 0.303087 2 1 0 1.584900 -0.230561 1.389917 3 1 0 2.495120 0.048596 -0.088937 4 6 0 0.728854 1.269084 0.111189 5 1 0 1.329143 2.180552 0.124815 6 6 0 -0.597959 1.316269 -0.057746 7 1 0 -1.134323 2.243232 -0.243331 8 6 0 -1.476947 0.101928 -0.039766 9 1 0 -2.230997 0.228859 0.762680 10 1 0 -2.051131 0.064750 -0.993807 11 6 0 -0.731728 -1.226347 0.151355 12 1 0 -0.713501 -1.482738 1.230943 13 1 0 -1.283648 -2.049063 -0.334734 14 6 0 0.703204 -1.162878 -0.371551 15 1 0 0.693079 -0.994383 -1.468827 16 1 0 1.218287 -2.126362 -0.218613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113217 0.000000 3 H 1.101867 1.758818 0.000000 4 C 1.498193 2.148696 2.156232 0.000000 5 H 2.212183 2.734842 2.439350 1.091469 0.000000 6 C 2.486512 3.041921 3.342918 1.338357 2.119915 7 H 3.491617 4.022602 4.244187 2.132154 2.491612 8 C 2.966991 3.395504 3.972729 2.500120 3.495984 9 H 3.735388 3.894298 4.805614 3.204251 4.109814 10 H 3.751119 4.357760 4.635456 3.224866 4.141762 11 C 2.513031 2.809340 3.477897 2.891729 3.981816 12 H 2.785258 2.622187 3.792402 3.302539 4.337696 13 H 3.477524 3.809191 4.328934 3.906291 4.992745 14 C 1.531497 2.179306 2.181399 2.479544 3.437543 15 H 2.165384 3.090500 2.497850 2.760619 3.608945 16 H 2.184207 2.513133 2.525383 3.446356 4.322006 6 7 8 9 10 6 C 0.000000 7 H 1.086917 0.000000 8 C 1.499188 2.178075 0.000000 9 H 2.126586 2.504486 1.108432 0.000000 10 H 2.134062 2.479826 1.114121 1.773282 0.000000 11 C 2.554704 3.515088 1.534990 2.176958 2.172361 12 H 3.083587 4.029073 2.169958 2.334872 3.022166 13 H 3.445627 4.295864 2.179709 2.700132 2.343419 14 C 2.817386 3.872277 2.542218 3.439904 3.079064 15 H 2.999507 3.914510 2.820129 3.876359 2.979613 16 H 3.895681 4.962735 3.501649 4.290402 4.011358 11 12 13 14 15 11 C 0.000000 12 H 1.109765 0.000000 13 H 1.103521 1.759868 0.000000 14 C 1.528558 2.162718 2.175835 0.000000 15 H 2.169994 3.083134 2.511167 1.110183 0.000000 16 H 2.179326 2.499454 2.505820 1.103178 1.766424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466882 -0.083715 0.219346 2 1 0 1.624875 -0.257916 1.307438 3 1 0 2.476302 -0.090248 -0.222398 4 6 0 0.793202 1.237683 0.008053 5 1 0 1.443684 2.112573 -0.044344 6 6 0 -0.535513 1.355208 -0.101049 7 1 0 -1.027365 2.303781 -0.300249 8 6 0 -1.479395 0.195617 0.008492 9 1 0 -2.185189 0.397471 0.838993 10 1 0 -2.100500 0.154513 -0.915523 11 6 0 -0.801536 -1.165198 0.220351 12 1 0 -0.745231 -1.379728 1.307726 13 1 0 -1.421786 -1.972871 -0.204753 14 6 0 0.607551 -1.205723 -0.370682 15 1 0 0.553529 -1.080036 -1.472404 16 1 0 1.074541 -2.190769 -0.201550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7258302 4.5567540 2.5632730 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5995678160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.001867 0.001523 -0.008920 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.478885568523E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682629 0.000864116 0.003553336 2 1 -0.000701442 0.001114727 -0.000894273 3 1 0.001678914 0.000358327 -0.001892207 4 6 -0.001654562 0.005797317 0.001429259 5 1 0.000172028 -0.002462512 -0.000590111 6 6 0.002200144 -0.001859035 -0.000359946 7 1 0.001120744 0.001784787 0.001504346 8 6 -0.003517052 0.000369932 -0.004761448 9 1 -0.000915566 -0.000976215 0.000347744 10 1 0.000642477 0.000354884 0.001280481 11 6 -0.001122053 -0.001772215 0.005729538 12 1 0.000039393 0.000168714 -0.000187771 13 1 -0.000479816 -0.000070201 -0.001232892 14 6 0.001693752 -0.002647053 -0.005209853 15 1 -0.000043061 -0.000575259 0.000276343 16 1 0.000203472 -0.000450314 0.001007454 ------------------------------------------------------------------- Cartesian Forces: Max 0.005797317 RMS 0.002040555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003512669 RMS 0.001032390 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -1.13D-03 DEPred=-8.29D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.6915D-01 7.5282D-01 Trust test= 1.36D+00 RLast= 2.51D-01 DXMaxT set to 1.69D-01 ITU= 1 0 -1 0 0 -1 -1 1 1 0 0 0 0 1 -1 -1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00393 0.01232 0.01266 0.01927 Eigenvalues --- 0.02626 0.03200 0.03380 0.04460 0.04767 Eigenvalues --- 0.05071 0.05323 0.05500 0.07706 0.08116 Eigenvalues --- 0.08747 0.09423 0.09717 0.10409 0.11050 Eigenvalues --- 0.12252 0.14104 0.16094 0.18131 0.19034 Eigenvalues --- 0.20748 0.26852 0.30220 0.31229 0.32089 Eigenvalues --- 0.32514 0.32641 0.32905 0.32968 0.33048 Eigenvalues --- 0.33614 0.34453 0.35372 0.36987 0.38373 Eigenvalues --- 0.48464 0.64320 RFO step: Lambda=-1.27055021D-03 EMin= 2.01213807D-04 Quartic linear search produced a step of 0.80406. Iteration 1 RMS(Cart)= 0.08167175 RMS(Int)= 0.00357072 Iteration 2 RMS(Cart)= 0.00454321 RMS(Int)= 0.00112086 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00112084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10367 -0.00116 -0.00110 -0.00745 -0.00856 2.09512 R2 2.08223 0.00226 0.00678 0.00355 0.01033 2.09255 R3 2.83117 0.00090 0.00774 -0.00192 0.00662 2.83780 R4 2.89411 0.00351 -0.00149 0.01225 0.01124 2.90535 R5 2.06258 -0.00197 -0.00146 -0.00840 -0.00986 2.05272 R6 2.52913 -0.00092 0.00113 -0.01108 -0.00970 2.51943 R7 2.05398 0.00071 0.00525 0.00153 0.00679 2.06076 R8 2.83305 0.00343 0.00335 -0.00034 0.00250 2.83555 R9 2.09463 0.00076 0.00410 0.00249 0.00659 2.10123 R10 2.10538 -0.00144 -0.00397 -0.00195 -0.00593 2.09946 R11 2.90071 0.00279 -0.00188 0.00259 -0.00008 2.90063 R12 2.09715 -0.00022 0.00088 -0.00174 -0.00086 2.09629 R13 2.08535 0.00084 0.00068 0.00237 0.00304 2.08840 R14 2.88856 0.00351 0.01705 -0.00572 0.01113 2.89969 R15 2.09794 -0.00036 0.00033 -0.00497 -0.00464 2.09330 R16 2.08470 0.00063 0.00164 -0.00116 0.00048 2.08519 A1 1.83476 0.00064 0.00748 0.01606 0.02330 1.85806 A2 1.91738 -0.00119 -0.00526 -0.01570 -0.02070 1.89667 A3 1.91937 0.00029 0.00531 -0.00287 0.00275 1.92212 A4 1.93973 -0.00018 -0.00046 -0.01262 -0.01233 1.92740 A5 1.93396 -0.00058 -0.01643 0.00057 -0.01500 1.91896 A6 1.91721 0.00098 0.00917 0.01405 0.02163 1.93884 A7 2.03283 -0.00125 -0.00715 -0.01267 -0.01881 2.01402 A8 2.13574 -0.00040 -0.00027 0.00063 -0.00212 2.13362 A9 2.11458 0.00165 0.00757 0.01238 0.02096 2.13554 A10 2.14223 -0.00275 -0.01153 -0.02209 -0.03191 2.11032 A11 2.15458 0.00150 0.00701 0.01266 0.01589 2.17047 A12 1.98615 0.00125 0.00505 0.00947 0.01624 2.00239 A13 1.89103 0.00084 0.00919 0.00495 0.01566 1.90669 A14 1.89539 0.00035 0.00298 0.00703 0.01129 1.90669 A15 2.00178 -0.00097 -0.00188 -0.01759 -0.02438 1.97741 A16 1.84746 -0.00026 -0.00457 -0.00927 -0.01439 1.83308 A17 1.91689 -0.00092 -0.01054 -0.00739 -0.01652 1.90037 A18 1.90493 0.00103 0.00472 0.02273 0.02896 1.93389 A19 1.90606 -0.00029 -0.00133 0.01949 0.01919 1.92525 A20 1.92568 0.00010 -0.01375 0.00064 -0.01206 1.91361 A21 1.95760 -0.00016 0.00698 -0.02596 -0.02330 1.93429 A22 1.83846 0.00028 0.00222 0.00786 0.00953 1.84800 A23 1.90389 0.00064 0.00892 0.00754 0.01744 1.92133 A24 1.92813 -0.00054 -0.00290 -0.00683 -0.00861 1.91952 A25 1.92715 -0.00079 0.00698 -0.01056 -0.00660 1.92055 A26 1.90359 0.00027 -0.00050 0.01539 0.01546 1.91905 A27 1.93647 0.00030 -0.01217 -0.00364 -0.01484 1.92163 A28 1.91331 0.00006 0.00394 0.00408 0.00868 1.92199 A29 1.93330 0.00019 0.00135 -0.01125 -0.00904 1.92426 A30 1.84817 0.00000 0.00031 0.00734 0.00728 1.85545 D1 1.49513 -0.00010 -0.04412 -0.03847 -0.08244 1.41269 D2 -1.63689 -0.00044 -0.01817 -0.07869 -0.09668 -1.73357 D3 -0.52800 -0.00005 -0.04982 -0.04118 -0.09133 -0.61932 D4 2.62317 -0.00039 -0.02387 -0.08139 -0.10557 2.51760 D5 -2.67456 0.00013 -0.03504 -0.04308 -0.07872 -2.75328 D6 0.47661 -0.00021 -0.00909 -0.08329 -0.09296 0.38365 D7 1.14713 -0.00019 0.03336 0.02298 0.05652 1.20365 D8 -3.03258 -0.00043 0.04217 0.03126 0.07303 -2.95956 D9 -1.00330 -0.00009 0.03516 0.04729 0.08244 -0.92086 D10 -3.11513 0.00043 0.03608 0.04121 0.07770 -3.03744 D11 -1.01166 0.00019 0.04490 0.04948 0.09421 -0.91745 D12 1.01762 0.00052 0.03789 0.06551 0.10362 1.12124 D13 -0.96517 0.00048 0.03072 0.03530 0.06659 -0.89859 D14 1.13830 0.00024 0.03954 0.04357 0.08310 1.22139 D15 -3.11560 0.00058 0.03253 0.05960 0.09251 -3.02310 D16 -3.09075 -0.00051 -0.03812 -0.00415 -0.04221 -3.13295 D17 0.02642 -0.00019 -0.01877 -0.00194 -0.02142 0.00501 D18 0.06086 -0.00085 -0.01116 -0.04607 -0.05722 0.00365 D19 -3.10515 -0.00053 0.00819 -0.04387 -0.03643 -3.14158 D20 2.12023 -0.00028 0.02150 0.11707 0.13808 2.25831 D21 -2.16396 0.00003 0.02240 0.11241 0.13537 -2.02858 D22 -0.02798 0.00095 0.02948 0.13513 0.16447 0.13650 D23 -1.04381 -0.00003 0.03885 0.11869 0.15710 -0.88671 D24 0.95519 0.00028 0.03975 0.11402 0.15439 1.10958 D25 3.09117 0.00120 0.04683 0.13675 0.18349 -3.00853 D26 1.63112 -0.00057 0.00629 -0.16437 -0.15790 1.47322 D27 -2.63922 -0.00034 0.00037 -0.14333 -0.14222 -2.78144 D28 -0.48160 -0.00108 -0.00850 -0.17031 -0.17758 -0.65917 D29 -0.50314 -0.00026 0.00373 -0.15256 -0.14900 -0.65214 D30 1.50971 -0.00003 -0.00219 -0.13153 -0.13332 1.37639 D31 -2.61585 -0.00077 -0.01106 -0.15850 -0.16867 -2.78453 D32 -2.52126 -0.00002 0.01243 -0.15019 -0.13854 -2.65980 D33 -0.50840 0.00021 0.00652 -0.12916 -0.12286 -0.63127 D34 1.64922 -0.00052 -0.00235 -0.15613 -0.15822 1.49100 D35 0.98461 -0.00028 -0.01932 0.08852 0.06832 1.05293 D36 -1.11304 -0.00016 -0.02550 0.07350 0.04774 -1.06530 D37 3.13688 -0.00031 -0.02902 0.06868 0.03899 -3.10731 D38 -1.12935 -0.00025 -0.02807 0.07567 0.04761 -1.08174 D39 3.05619 -0.00013 -0.03425 0.06065 0.02703 3.08321 D40 1.02292 -0.00029 -0.03777 0.05584 0.01828 1.04120 D41 3.14086 -0.00065 -0.03426 0.06567 0.03087 -3.11146 D42 1.04321 -0.00054 -0.04044 0.05065 0.01029 1.05349 D43 -0.99006 -0.00069 -0.04396 0.04584 0.00154 -0.98852 Item Value Threshold Converged? Maximum Force 0.003513 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.302287 0.001800 NO RMS Displacement 0.081753 0.001200 NO Predicted change in Energy=-1.115852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478767 -0.017918 0.261597 2 1 0 1.673568 -0.228839 1.332463 3 1 0 2.469074 0.074936 -0.225079 4 6 0 0.719743 1.273551 0.156310 5 1 0 1.322585 2.174829 0.221307 6 6 0 -0.602439 1.310011 -0.011007 7 1 0 -1.130779 2.260471 -0.092816 8 6 0 -1.477779 0.095026 -0.106520 9 1 0 -2.327797 0.199042 0.602716 10 1 0 -1.945617 0.059002 -1.113553 11 6 0 -0.735090 -1.213612 0.196699 12 1 0 -0.704804 -1.394523 1.290738 13 1 0 -1.291400 -2.065169 -0.235374 14 6 0 0.690049 -1.176224 -0.370851 15 1 0 0.658844 -1.055726 -1.471564 16 1 0 1.203069 -2.134001 -0.178394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108687 0.000000 3 H 1.107332 1.775119 0.000000 4 C 1.501697 2.133142 2.154598 0.000000 5 H 2.198671 2.671232 2.433772 1.086253 0.000000 6 C 2.483773 3.058297 3.317443 1.333225 2.123110 7 H 3.482297 4.011539 4.213430 2.111991 2.474875 8 C 2.981514 3.479446 3.948684 2.507409 3.503582 9 H 3.827972 4.089809 4.869355 3.262108 4.168273 10 H 3.690984 4.377710 4.503236 3.192464 4.115789 11 C 2.516954 2.839255 3.479213 2.881692 3.964362 12 H 2.778876 2.649002 3.811891 3.230306 4.241964 13 H 3.480236 3.823775 4.326815 3.917290 5.001906 14 C 1.537445 2.183145 2.179812 2.506027 3.461258 15 H 2.180176 3.094506 2.471650 2.842395 3.707135 16 H 2.178855 2.476630 2.546439 3.457895 4.328979 6 7 8 9 10 6 C 0.000000 7 H 1.090508 0.000000 8 C 1.500510 2.193113 0.000000 9 H 2.141908 2.483165 1.111920 0.000000 10 H 2.141205 2.559752 1.110984 1.763874 0.000000 11 C 2.535629 3.508510 1.534947 2.167293 2.191274 12 H 3.003252 3.931241 2.183707 2.376327 3.071314 13 H 3.452079 4.330968 2.172046 2.627388 2.389833 14 C 2.825133 3.899178 2.526940 3.456383 3.004018 15 H 3.052995 4.012588 2.784373 3.846701 2.855523 16 H 3.892184 4.976500 3.487216 4.303515 3.949432 11 12 13 14 15 11 C 0.000000 12 H 1.109310 0.000000 13 H 1.105132 1.767167 0.000000 14 C 1.534449 2.180401 2.175941 0.000000 15 H 2.179697 3.099134 2.520038 1.107728 0.000000 16 H 2.178135 2.518959 2.496069 1.103434 1.769504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475644 -0.123181 0.171265 2 1 0 1.708155 -0.294554 1.241666 3 1 0 2.443185 -0.142462 -0.366951 4 6 0 0.824054 1.222423 0.030287 5 1 0 1.503539 2.069787 0.015494 6 6 0 -0.497290 1.365449 -0.074988 7 1 0 -0.946942 2.352884 -0.184509 8 6 0 -1.476054 0.228205 -0.059902 9 1 0 -2.275612 0.442620 0.682460 10 1 0 -1.997757 0.181049 -1.039640 11 6 0 -0.831724 -1.122803 0.280216 12 1 0 -0.759147 -1.248758 1.379960 13 1 0 -1.480078 -1.943777 -0.076092 14 6 0 0.559525 -1.239410 -0.356464 15 1 0 0.480572 -1.173822 -1.459426 16 1 0 0.999154 -2.227057 -0.135450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7266080 4.5452538 2.5590768 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5346224641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.005306 -0.001232 0.014364 Ang= 1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.567386490093E-02 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316086 0.000728585 -0.001895910 2 1 0.000712545 -0.000506961 0.000337787 3 1 -0.000144188 -0.000073413 0.000358126 4 6 0.004554047 -0.002470509 -0.000548694 5 1 0.000056239 0.000622399 0.000383579 6 6 -0.005589723 0.003230619 -0.000159710 7 1 -0.000727419 -0.000520202 0.000017747 8 6 -0.002946303 0.001780450 0.002675486 9 1 0.000318458 0.000495337 -0.000550037 10 1 0.002077686 -0.000493570 0.000202935 11 6 -0.000253300 -0.001904100 -0.002443741 12 1 0.000469797 0.001304698 -0.001559512 13 1 -0.000134321 -0.000604801 0.000147188 14 6 0.001147676 -0.001257196 0.002220527 15 1 -0.000221299 0.000344840 0.000827197 16 1 0.000364019 -0.000676176 -0.000012968 ------------------------------------------------------------------- Cartesian Forces: Max 0.005589723 RMS 0.001603381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005629037 RMS 0.000865570 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 DE= -8.85D-04 DEPred=-1.12D-03 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-01 DXNew= 2.8448D-01 2.1034D+00 Trust test= 7.93D-01 RLast= 7.01D-01 DXMaxT set to 2.84D-01 ITU= 1 1 0 -1 0 0 -1 -1 1 1 0 0 0 0 1 -1 -1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00271 0.01176 0.01405 0.02029 Eigenvalues --- 0.03138 0.03347 0.03825 0.04533 0.04766 Eigenvalues --- 0.05094 0.05215 0.05564 0.07779 0.08123 Eigenvalues --- 0.08534 0.09517 0.09649 0.10250 0.11132 Eigenvalues --- 0.12098 0.14248 0.16143 0.18011 0.18881 Eigenvalues --- 0.20933 0.26818 0.29416 0.31003 0.32114 Eigenvalues --- 0.32430 0.32677 0.32928 0.32965 0.33128 Eigenvalues --- 0.33810 0.34579 0.35277 0.36892 0.38287 Eigenvalues --- 0.49816 0.64409 RFO step: Lambda=-7.94912432D-04 EMin= 2.65705872D-04 Quartic linear search produced a step of -0.01838. Iteration 1 RMS(Cart)= 0.05580025 RMS(Int)= 0.00174804 Iteration 2 RMS(Cart)= 0.00199797 RMS(Int)= 0.00029360 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00029360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09512 0.00055 0.00016 0.00524 0.00540 2.10052 R2 2.09255 -0.00029 -0.00019 0.00369 0.00350 2.09605 R3 2.83780 0.00092 -0.00012 0.00791 0.00789 2.84569 R4 2.90535 -0.00005 -0.00021 -0.00092 -0.00120 2.90415 R5 2.05272 0.00057 0.00018 0.00536 0.00555 2.05827 R6 2.51943 0.00563 0.00018 0.01362 0.01384 2.53327 R7 2.06076 -0.00010 -0.00012 0.00250 0.00238 2.06314 R8 2.83555 -0.00010 -0.00005 -0.00056 -0.00066 2.83490 R9 2.10123 -0.00055 -0.00012 -0.00335 -0.00347 2.09775 R10 2.09946 -0.00104 0.00011 -0.00206 -0.00195 2.09751 R11 2.90063 0.00207 0.00000 0.00155 0.00136 2.90199 R12 2.09629 -0.00174 0.00002 -0.00392 -0.00390 2.09239 R13 2.08840 0.00048 -0.00006 0.00113 0.00108 2.08948 R14 2.89969 0.00030 -0.00020 0.00183 0.00180 2.90149 R15 2.09330 -0.00078 0.00009 -0.00049 -0.00041 2.09290 R16 2.08519 0.00075 -0.00001 0.00390 0.00389 2.08908 A1 1.85806 -0.00024 -0.00043 -0.00767 -0.00819 1.84986 A2 1.89667 0.00005 0.00038 -0.00335 -0.00276 1.89391 A3 1.92212 -0.00022 -0.00005 0.00396 0.00393 1.92605 A4 1.92740 0.00026 0.00023 0.00307 0.00349 1.93089 A5 1.91896 0.00005 0.00028 -0.01025 -0.00968 1.90928 A6 1.93884 0.00009 -0.00040 0.01344 0.01234 1.95118 A7 2.01402 -0.00019 0.00035 -0.00476 -0.00441 2.00961 A8 2.13362 0.00092 0.00004 0.01234 0.01142 2.14504 A9 2.13554 -0.00073 -0.00039 -0.00739 -0.00775 2.12779 A10 2.11032 0.00186 0.00059 0.01139 0.01237 2.12269 A11 2.17047 -0.00191 -0.00029 -0.01041 -0.01150 2.15897 A12 2.00239 0.00005 -0.00030 -0.00100 -0.00091 2.00148 A13 1.90669 -0.00029 -0.00029 0.01771 0.01764 1.92432 A14 1.90669 -0.00029 -0.00021 -0.01324 -0.01319 1.89350 A15 1.97741 0.00051 0.00045 -0.00902 -0.00984 1.96756 A16 1.83308 0.00055 0.00026 0.00698 0.00721 1.84028 A17 1.90037 0.00057 0.00030 0.01033 0.01120 1.91156 A18 1.93389 -0.00103 -0.00053 -0.01091 -0.01161 1.92228 A19 1.92525 -0.00092 -0.00035 -0.01395 -0.01430 1.91094 A20 1.91361 0.00011 0.00022 0.00712 0.00770 1.92132 A21 1.93429 0.00126 0.00043 0.00422 0.00372 1.93801 A22 1.84800 0.00041 -0.00018 0.00120 0.00097 1.84897 A23 1.92133 -0.00066 -0.00032 -0.01042 -0.01038 1.91095 A24 1.91952 -0.00025 0.00016 0.01181 0.01199 1.93150 A25 1.92055 0.00039 0.00012 0.00392 0.00363 1.92418 A26 1.91905 -0.00032 -0.00028 -0.00724 -0.00765 1.91140 A27 1.92163 0.00004 0.00027 0.00343 0.00395 1.92558 A28 1.92199 -0.00068 -0.00016 -0.01008 -0.01007 1.91191 A29 1.92426 0.00039 0.00017 0.01001 0.01020 1.93446 A30 1.85545 0.00016 -0.00013 -0.00028 -0.00043 1.85502 D1 1.41269 -0.00013 0.00152 -0.10146 -0.10004 1.31265 D2 -1.73357 0.00015 0.00178 -0.05638 -0.05455 -1.78813 D3 -0.61932 -0.00001 0.00168 -0.09198 -0.09051 -0.70983 D4 2.51760 0.00027 0.00194 -0.04690 -0.04502 2.47258 D5 -2.75328 -0.00032 0.00145 -0.09027 -0.08911 -2.84239 D6 0.38365 -0.00003 0.00171 -0.04519 -0.04363 0.34002 D7 1.20365 0.00095 -0.00104 0.07242 0.07134 1.27499 D8 -2.95956 0.00015 -0.00134 0.05770 0.05623 -2.90333 D9 -0.92086 0.00018 -0.00152 0.05509 0.05349 -0.86738 D10 -3.03744 0.00055 -0.00143 0.05931 0.05796 -2.97948 D11 -0.91745 -0.00025 -0.00173 0.04459 0.04284 -0.87462 D12 1.12124 -0.00022 -0.00190 0.04198 0.04010 1.16134 D13 -0.89859 0.00098 -0.00122 0.06524 0.06401 -0.83458 D14 1.22139 0.00018 -0.00153 0.05051 0.04889 1.27028 D15 -3.02310 0.00021 -0.00170 0.04790 0.04615 -2.97695 D16 -3.13295 -0.00005 0.00078 -0.03068 -0.03021 3.12002 D17 0.00501 -0.00032 0.00039 -0.03798 -0.03788 -0.03287 D18 0.00365 0.00026 0.00105 0.01755 0.01831 0.02196 D19 -3.14158 -0.00002 0.00067 0.01024 0.01065 -3.13093 D20 2.25831 0.00057 -0.00254 0.12096 0.11813 2.37644 D21 -2.02858 0.00091 -0.00249 0.13168 0.12898 -1.89960 D22 0.13650 -0.00029 -0.00302 0.10106 0.09768 0.23418 D23 -0.88671 0.00031 -0.00289 0.11409 0.11098 -0.77574 D24 1.10958 0.00065 -0.00284 0.12480 0.12183 1.23141 D25 -3.00853 -0.00055 -0.00337 0.09418 0.09053 -2.91800 D26 1.47322 0.00015 0.00290 -0.10011 -0.09742 1.37580 D27 -2.78144 0.00018 0.00261 -0.10255 -0.10006 -2.88150 D28 -0.65917 0.00076 0.00326 -0.08025 -0.07721 -0.73638 D29 -0.65214 -0.00022 0.00274 -0.12413 -0.12145 -0.77359 D30 1.37639 -0.00020 0.00245 -0.12657 -0.12409 1.25230 D31 -2.78453 0.00038 0.00310 -0.10427 -0.10124 -2.88577 D32 -2.65980 -0.00064 0.00255 -0.13246 -0.13008 -2.78988 D33 -0.63127 -0.00062 0.00226 -0.13491 -0.13273 -0.76399 D34 1.49100 -0.00004 0.00291 -0.11261 -0.10988 1.38112 D35 1.05293 -0.00094 -0.00126 0.00261 0.00090 1.05383 D36 -1.06530 -0.00036 -0.00088 0.01564 0.01457 -1.05073 D37 -3.10731 -0.00038 -0.00072 0.01604 0.01511 -3.09220 D38 -1.08174 -0.00018 -0.00087 0.02450 0.02340 -1.05835 D39 3.08321 0.00041 -0.00050 0.03754 0.03707 3.12028 D40 1.04120 0.00039 -0.00034 0.03793 0.03761 1.07881 D41 -3.11146 -0.00014 -0.00057 0.02221 0.02134 -3.09012 D42 1.05349 0.00045 -0.00019 0.03525 0.03501 1.08850 D43 -0.98852 0.00042 -0.00003 0.03564 0.03555 -0.95297 Item Value Threshold Converged? Maximum Force 0.005629 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.201552 0.001800 NO RMS Displacement 0.055801 0.001200 NO Predicted change in Energy=-5.054658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486536 -0.020640 0.229400 2 1 0 1.749093 -0.225995 1.289789 3 1 0 2.450433 0.075518 -0.310919 4 6 0 0.713613 1.270354 0.169575 5 1 0 1.310380 2.173133 0.292825 6 6 0 -0.618298 1.315604 0.024521 7 1 0 -1.159950 2.263300 0.003604 8 6 0 -1.480081 0.098026 -0.134612 9 1 0 -2.389397 0.185682 0.496059 10 1 0 -1.848548 0.061887 -1.180996 11 6 0 -0.739600 -1.202336 0.210385 12 1 0 -0.696819 -1.322416 1.310267 13 1 0 -1.305512 -2.073465 -0.168372 14 6 0 0.686008 -1.192768 -0.359712 15 1 0 0.643563 -1.094818 -1.462069 16 1 0 1.198573 -2.150210 -0.153073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111545 0.000000 3 H 1.109184 1.773430 0.000000 4 C 1.505873 2.136857 2.162186 0.000000 5 H 2.201748 2.634810 2.462562 1.089188 0.000000 6 C 2.501569 3.095476 3.326776 1.340551 2.127709 7 H 3.503035 4.038984 4.233223 2.126905 2.488837 8 C 2.991221 3.544217 3.934530 2.505829 3.503633 9 H 3.890569 4.233979 4.907881 3.303298 4.204714 10 H 3.621990 4.373863 4.386166 3.138329 4.075333 11 C 2.520406 2.883045 3.475770 2.868396 3.950064 12 H 2.762233 2.680493 3.806265 3.164326 4.157271 13 H 3.488243 3.856162 4.329615 3.920740 5.008911 14 C 1.536809 2.187614 2.173505 2.519500 3.484958 15 H 2.173828 3.090271 2.441231 2.874232 3.768793 16 H 2.182722 2.467291 2.558502 3.469805 4.347714 6 7 8 9 10 6 C 0.000000 7 H 1.091765 0.000000 8 C 1.500163 2.193171 0.000000 9 H 2.153105 2.463848 1.110083 0.000000 10 H 2.130397 2.593003 1.109952 1.766453 0.000000 11 C 2.527703 3.497154 1.535668 2.174864 2.182651 12 H 2.935721 3.844375 2.172287 2.408758 3.073949 13 H 3.463417 4.342613 2.178758 2.592300 2.424876 14 C 2.853205 3.934967 2.531553 3.477152 2.944935 15 H 3.100384 4.083848 2.773966 3.830508 2.761809 16 H 3.917196 5.006620 3.497155 4.330276 3.903196 11 12 13 14 15 11 C 0.000000 12 H 1.107244 0.000000 13 H 1.105703 1.766622 0.000000 14 C 1.535403 2.172061 2.185953 0.000000 15 H 2.172971 3.087761 2.535803 1.107513 0.000000 16 H 2.187940 2.533597 2.505307 1.105494 1.770694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488787 0.042073 0.140073 2 1 0 1.803990 -0.084530 1.198445 3 1 0 2.424567 0.126130 -0.449452 4 6 0 0.677428 1.305954 0.030724 5 1 0 1.253067 2.229919 0.066177 6 6 0 -0.660365 1.307323 -0.055219 7 1 0 -1.229246 2.237322 -0.113756 8 6 0 -1.493258 0.060196 -0.093329 9 1 0 -2.375764 0.166961 0.571555 10 1 0 -1.906706 -0.055823 -1.116849 11 6 0 -0.701347 -1.194621 0.302381 12 1 0 -0.606291 -1.239116 1.404640 13 1 0 -1.258440 -2.103465 0.008733 14 6 0 0.696647 -1.187159 -0.332456 15 1 0 0.602450 -1.164896 -1.435731 16 1 0 1.245018 -2.115095 -0.086811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7160212 4.5317884 2.5472442 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4098575621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998401 0.004159 0.000021 -0.056376 Ang= 6.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.601272758820E-02 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303443 0.002509741 -0.001445783 2 1 -0.000354736 -0.000193804 -0.000986605 3 1 -0.000898718 0.000898228 0.000664150 4 6 -0.002864774 -0.002373379 0.001562672 5 1 -0.000559052 -0.000818065 -0.000971017 6 6 0.003756918 0.001797650 0.001088518 7 1 0.001162186 -0.001244013 -0.000131823 8 6 -0.000847677 0.000542219 -0.000230399 9 1 0.000989940 0.000460935 -0.000136508 10 1 0.000279529 -0.000446747 -0.000489558 11 6 0.000164745 -0.001843607 0.000336778 12 1 0.000111056 0.000033635 0.000147234 13 1 0.000687324 0.000377605 -0.000393338 14 6 -0.000686696 -0.000115743 0.000500689 15 1 0.000164377 -0.000181018 0.000119035 16 1 -0.000800983 0.000596362 0.000365956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003756918 RMS 0.001121807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004906749 RMS 0.000790681 Search for a local minimum. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -3.39D-04 DEPred=-5.05D-04 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 4.7843D-01 1.5297D+00 Trust test= 6.70D-01 RLast= 5.10D-01 DXMaxT set to 4.78D-01 ITU= 1 1 1 0 -1 0 0 -1 -1 1 1 0 0 0 0 1 -1 -1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00207 0.01145 0.01510 0.02029 Eigenvalues --- 0.03182 0.03401 0.03663 0.04486 0.04770 Eigenvalues --- 0.05006 0.05079 0.05482 0.07691 0.08090 Eigenvalues --- 0.08615 0.09558 0.09702 0.10183 0.10950 Eigenvalues --- 0.12102 0.14223 0.16160 0.18302 0.18851 Eigenvalues --- 0.20647 0.26402 0.29301 0.31043 0.32135 Eigenvalues --- 0.32319 0.32879 0.32945 0.33052 0.33250 Eigenvalues --- 0.33687 0.34409 0.35258 0.38228 0.38537 Eigenvalues --- 0.50225 0.72281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-9.25854701D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86417 0.13583 Iteration 1 RMS(Cart)= 0.04153779 RMS(Int)= 0.00095678 Iteration 2 RMS(Cart)= 0.00118758 RMS(Int)= 0.00027828 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00027828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10052 -0.00099 -0.00073 -0.00018 -0.00092 2.09960 R2 2.09605 -0.00103 -0.00048 -0.00033 -0.00080 2.09525 R3 2.84569 -0.00334 -0.00107 -0.01125 -0.01215 2.83354 R4 2.90415 -0.00016 0.00016 0.00287 0.00292 2.90707 R5 2.05827 -0.00109 -0.00075 -0.00181 -0.00256 2.05571 R6 2.53327 -0.00491 -0.00188 -0.00445 -0.00600 2.52727 R7 2.06314 -0.00165 -0.00032 -0.00395 -0.00427 2.05887 R8 2.83490 0.00034 0.00009 0.00198 0.00225 2.83715 R9 2.09775 -0.00085 0.00047 -0.00472 -0.00425 2.09350 R10 2.09751 0.00038 0.00026 -0.00166 -0.00140 2.09611 R11 2.90199 0.00060 -0.00019 0.01164 0.01133 2.91332 R12 2.09239 0.00015 0.00053 -0.00388 -0.00335 2.08904 R13 2.08948 -0.00051 -0.00015 0.00115 0.00101 2.09048 R14 2.90149 -0.00136 -0.00024 0.00305 0.00242 2.90391 R15 2.09290 -0.00014 0.00006 -0.00253 -0.00247 2.09042 R16 2.08908 -0.00082 -0.00053 0.00089 0.00036 2.08944 A1 1.84986 0.00006 0.00111 0.00075 0.00177 1.85163 A2 1.89391 0.00013 0.00037 -0.00396 -0.00354 1.89037 A3 1.92605 -0.00056 -0.00053 -0.00727 -0.00763 1.91842 A4 1.93089 -0.00076 -0.00047 -0.00940 -0.00962 1.92128 A5 1.90928 0.00077 0.00131 0.00052 0.00201 1.91129 A6 1.95118 0.00033 -0.00168 0.01823 0.01603 1.96721 A7 2.00961 -0.00036 0.00060 -0.00631 -0.00565 2.00396 A8 2.14504 0.00092 -0.00155 0.01031 0.00852 2.15357 A9 2.12779 -0.00054 0.00105 -0.00339 -0.00228 2.12551 A10 2.12269 -0.00041 -0.00168 -0.00166 -0.00325 2.11944 A11 2.15897 0.00004 0.00156 -0.00072 0.00066 2.15962 A12 2.00148 0.00036 0.00012 0.00235 0.00257 2.00405 A13 1.92432 -0.00043 -0.00240 -0.00517 -0.00724 1.91708 A14 1.89350 0.00030 0.00179 -0.00474 -0.00286 1.89063 A15 1.96756 -0.00008 0.00134 0.01055 0.01135 1.97891 A16 1.84028 0.00027 -0.00098 0.00981 0.00874 1.84902 A17 1.91156 0.00024 -0.00152 0.00150 0.00012 1.91169 A18 1.92228 -0.00029 0.00158 -0.01221 -0.01039 1.91189 A19 1.91094 0.00023 0.00194 -0.01055 -0.00818 1.90277 A20 1.92132 0.00077 -0.00105 -0.00377 -0.00437 1.91694 A21 1.93801 -0.00131 -0.00050 0.02479 0.02310 1.96111 A22 1.84897 -0.00003 -0.00013 0.01014 0.00974 1.85871 A23 1.91095 0.00043 0.00141 -0.00845 -0.00682 1.90413 A24 1.93150 -0.00001 -0.00163 -0.01318 -0.01426 1.91724 A25 1.92418 -0.00004 -0.00049 0.02450 0.02276 1.94694 A26 1.91140 -0.00015 0.00104 -0.00477 -0.00333 1.90807 A27 1.92558 0.00034 -0.00054 -0.00661 -0.00671 1.91887 A28 1.91191 0.00012 0.00137 -0.00773 -0.00619 1.90573 A29 1.93446 -0.00035 -0.00138 -0.01179 -0.01262 1.92183 A30 1.85502 0.00008 0.00006 0.00546 0.00525 1.86028 D1 1.31265 0.00042 0.01359 -0.00807 0.00561 1.31825 D2 -1.78813 -0.00024 0.00741 -0.02478 -0.01725 -1.80537 D3 -0.70983 0.00070 0.01229 -0.00145 0.01079 -0.69904 D4 2.47258 0.00003 0.00612 -0.01816 -0.01207 2.46051 D5 -2.84239 0.00002 0.01210 -0.00814 0.00392 -2.83847 D6 0.34002 -0.00065 0.00593 -0.02485 -0.01893 0.32109 D7 1.27499 -0.00003 -0.00969 0.07221 0.06261 1.33760 D8 -2.90333 0.00000 -0.00764 0.07502 0.06723 -2.83610 D9 -0.86738 0.00021 -0.00727 0.07498 0.06776 -0.79961 D10 -2.97948 0.00017 -0.00787 0.06924 0.06154 -2.91794 D11 -0.87462 0.00020 -0.00582 0.07205 0.06616 -0.80846 D12 1.16134 0.00040 -0.00545 0.07201 0.06669 1.22803 D13 -0.83458 -0.00003 -0.00869 0.06999 0.06166 -0.77293 D14 1.27028 0.00000 -0.00664 0.07280 0.06628 1.33656 D15 -2.97695 0.00021 -0.00627 0.07276 0.06681 -2.91014 D16 3.12002 0.00064 0.00410 -0.00248 0.00162 3.12164 D17 -0.03287 0.00037 0.00514 -0.00579 -0.00072 -0.03359 D18 0.02196 -0.00008 -0.00249 -0.02027 -0.02273 -0.00077 D19 -3.13093 -0.00035 -0.00145 -0.02358 -0.02507 3.12719 D20 2.37644 0.00022 -0.01605 -0.00527 -0.02128 2.35516 D21 -1.89960 0.00048 -0.01752 0.00099 -0.01636 -1.91596 D22 0.23418 0.00028 -0.01327 -0.01089 -0.02412 0.21006 D23 -0.77574 -0.00004 -0.01507 -0.00840 -0.02351 -0.79925 D24 1.23141 0.00022 -0.01655 -0.00214 -0.01859 1.21282 D25 -2.91800 0.00002 -0.01230 -0.01402 -0.02635 -2.94435 D26 1.37580 -0.00038 0.01323 0.05385 0.06718 1.44298 D27 -2.88150 0.00016 0.01359 0.05783 0.07172 -2.80978 D28 -0.73638 -0.00022 0.01049 0.05543 0.06631 -0.67007 D29 -0.77359 0.00004 0.01650 0.05206 0.06849 -0.70509 D30 1.25230 0.00059 0.01686 0.05604 0.07304 1.32534 D31 -2.88577 0.00021 0.01375 0.05363 0.06762 -2.81814 D32 -2.78988 -0.00025 0.01767 0.04628 0.06378 -2.72610 D33 -0.76399 0.00029 0.01803 0.05026 0.06833 -0.69567 D34 1.38112 -0.00009 0.01492 0.04785 0.06291 1.44403 D35 1.05383 -0.00038 -0.00012 -0.08981 -0.08994 0.96389 D36 -1.05073 -0.00025 -0.00198 -0.09441 -0.09624 -1.14697 D37 -3.09220 -0.00021 -0.00205 -0.08941 -0.09158 3.09941 D38 -1.05835 -0.00010 -0.00318 -0.08700 -0.09003 -1.14838 D39 3.12028 0.00003 -0.00503 -0.09160 -0.09633 3.02395 D40 1.07881 0.00007 -0.00511 -0.08660 -0.09167 0.98714 D41 -3.09012 -0.00031 -0.00290 -0.08662 -0.08964 3.10342 D42 1.08850 -0.00018 -0.00476 -0.09122 -0.09593 0.99257 D43 -0.95297 -0.00014 -0.00483 -0.08622 -0.09128 -1.04424 Item Value Threshold Converged? Maximum Force 0.004907 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.178721 0.001800 NO RMS Displacement 0.041382 0.001200 NO Predicted change in Energy=-1.709970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488158 -0.007812 0.218673 2 1 0 1.775413 -0.199452 1.274710 3 1 0 2.437795 0.099781 -0.343430 4 6 0 0.711244 1.273618 0.166928 5 1 0 1.311540 2.175741 0.262845 6 6 0 -0.618702 1.323198 0.035174 7 1 0 -1.153151 2.272484 0.019585 8 6 0 -1.487296 0.108250 -0.118137 9 1 0 -2.374732 0.195097 0.539289 10 1 0 -1.877940 0.087542 -1.156078 11 6 0 -0.750686 -1.212350 0.182100 12 1 0 -0.743818 -1.380718 1.274653 13 1 0 -1.304245 -2.060445 -0.262947 14 6 0 0.696494 -1.205164 -0.334633 15 1 0 0.687739 -1.158971 -1.439838 16 1 0 1.202180 -2.149944 -0.062221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111061 0.000000 3 H 1.108760 1.773885 0.000000 4 C 1.499445 2.128279 2.149264 0.000000 5 H 2.191130 2.623088 2.438366 1.087833 0.000000 6 C 2.498823 3.096240 3.313950 1.337376 2.122380 7 H 3.495125 4.032654 4.212756 2.120239 2.478555 8 C 2.996704 3.560895 3.931561 2.504581 3.500450 9 H 3.881480 4.233228 4.893741 3.290153 4.193802 10 H 3.637259 4.397510 4.391597 3.140223 4.067764 11 C 2.542572 2.932735 3.487733 2.884009 3.967173 12 H 2.825186 2.782430 3.864289 3.223315 4.230443 13 H 3.498967 3.913052 4.321564 3.919562 5.006402 14 C 1.538353 2.183005 2.176026 2.529060 3.487948 15 H 2.171750 3.077740 2.418526 2.915431 3.795861 16 H 2.179315 2.433187 2.582071 3.466166 4.339260 6 7 8 9 10 6 C 0.000000 7 H 1.089506 0.000000 8 C 1.501353 2.194204 0.000000 9 H 2.147181 2.465337 1.107833 0.000000 10 H 2.128758 2.584855 1.109213 1.769926 0.000000 11 C 2.543229 3.511760 1.541662 2.178536 2.179712 12 H 2.977100 3.884409 2.170172 2.384079 3.057854 13 H 3.465240 4.344759 2.181218 2.622403 2.395967 14 C 2.873867 3.954832 2.557511 3.486675 2.995592 15 H 3.169165 4.158567 2.843152 3.889624 2.866535 16 H 3.922730 5.011202 3.512242 4.319181 3.961061 11 12 13 14 15 11 C 0.000000 12 H 1.105471 0.000000 13 H 1.106236 1.772095 0.000000 14 C 1.536683 2.166822 2.177062 0.000000 15 H 2.168548 3.076847 2.483088 1.106205 0.000000 16 H 2.180013 2.483112 2.516041 1.105683 1.773276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489850 0.057121 0.133246 2 1 0 1.825227 -0.053305 1.186709 3 1 0 2.412274 0.152557 -0.474515 4 6 0 0.672115 1.309549 0.028031 5 1 0 1.247521 2.232697 0.037342 6 6 0 -0.662957 1.312438 -0.050379 7 1 0 -1.226784 2.242961 -0.107388 8 6 0 -1.498925 0.065820 -0.084431 9 1 0 -2.361418 0.172593 0.602592 10 1 0 -1.930243 -0.037186 -1.101145 11 6 0 -0.710214 -1.209726 0.272836 12 1 0 -0.654112 -1.302340 1.372991 13 1 0 -1.254686 -2.101674 -0.090120 14 6 0 0.714051 -1.197273 -0.303973 15 1 0 0.659343 -1.227419 -1.408413 16 1 0 1.259359 -2.106461 0.009957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6858858 4.5246315 2.5198748 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2324572168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000139 0.001776 -0.001431 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.593612203770E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259208 -0.001266229 -0.000010638 2 1 0.000074360 -0.000357855 -0.000303877 3 1 -0.000295637 -0.000129242 0.000375915 4 6 -0.001445375 -0.000428302 -0.000224382 5 1 -0.000100774 0.000463451 0.000122331 6 6 0.000620471 -0.000696343 0.000696741 7 1 -0.000011439 -0.000426774 -0.000248800 8 6 0.002903760 -0.001429889 -0.000999751 9 1 0.000079872 -0.000162468 0.000106619 10 1 -0.000239714 -0.000055320 -0.000653045 11 6 0.000451538 0.001870633 0.000923432 12 1 -0.000146200 -0.000339018 0.000900885 13 1 0.000194862 0.000629816 0.000425903 14 6 -0.001738611 0.001984407 -0.000336811 15 1 0.000320381 -0.000053169 -0.000520564 16 1 -0.000408287 0.000396300 -0.000253956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903760 RMS 0.000819933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002850396 RMS 0.000574497 Search for a local minimum. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= 7.66D-05 DEPred=-1.71D-04 R=-4.48D-01 Trust test=-4.48D-01 RLast= 4.06D-01 DXMaxT set to 2.39D-01 ITU= -1 1 1 1 0 -1 0 0 -1 -1 1 1 0 0 0 0 1 -1 -1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00310 0.01186 0.01496 0.02034 Eigenvalues --- 0.03185 0.03291 0.04061 0.04433 0.04776 Eigenvalues --- 0.04978 0.05340 0.05447 0.07695 0.08269 Eigenvalues --- 0.08795 0.09757 0.09815 0.10300 0.10804 Eigenvalues --- 0.12239 0.14278 0.16179 0.18825 0.19264 Eigenvalues --- 0.20463 0.27230 0.30468 0.31089 0.32159 Eigenvalues --- 0.32383 0.32872 0.32959 0.33038 0.33274 Eigenvalues --- 0.33938 0.34358 0.35249 0.38063 0.38431 Eigenvalues --- 0.50424 0.73574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-7.39192784D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45571 0.71942 -0.17513 Iteration 1 RMS(Cart)= 0.06495549 RMS(Int)= 0.00231283 Iteration 2 RMS(Cart)= 0.00283766 RMS(Int)= 0.00051114 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00051113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09960 -0.00021 0.00144 -0.00021 0.00123 2.10083 R2 2.09525 -0.00046 0.00105 -0.00344 -0.00239 2.09286 R3 2.83354 -0.00014 0.00799 -0.00687 0.00153 2.83507 R4 2.90707 -0.00152 -0.00180 -0.00222 -0.00381 2.90326 R5 2.05571 0.00034 0.00236 0.00032 0.00269 2.05840 R6 2.52727 -0.00176 0.00569 -0.00529 0.00052 2.52779 R7 2.05887 -0.00036 0.00274 -0.00511 -0.00237 2.05650 R8 2.83715 -0.00148 -0.00134 -0.00009 -0.00169 2.83545 R9 2.09350 -0.00001 0.00171 -0.00501 -0.00330 2.09020 R10 2.09611 0.00070 0.00042 0.00307 0.00349 2.09960 R11 2.91332 -0.00285 -0.00593 -0.00306 -0.00945 2.90387 R12 2.08904 0.00094 0.00114 0.00085 0.00199 2.09103 R13 2.09048 -0.00075 -0.00036 -0.00207 -0.00243 2.08806 R14 2.90391 -0.00159 -0.00100 -0.00170 -0.00268 2.90123 R15 2.09042 0.00052 0.00127 -0.00022 0.00105 2.09147 R16 2.08944 -0.00059 0.00049 -0.00215 -0.00167 2.08777 A1 1.85163 -0.00013 -0.00240 -0.00187 -0.00437 1.84726 A2 1.89037 0.00058 0.00144 0.00150 0.00318 1.89355 A3 1.91842 -0.00025 0.00484 -0.00773 -0.00272 1.91570 A4 1.92128 0.00004 0.00585 -0.00653 -0.00040 1.92088 A5 1.91129 0.00024 -0.00279 0.00569 0.00316 1.91444 A6 1.96721 -0.00046 -0.00656 0.00819 0.00080 1.96801 A7 2.00396 0.00055 0.00230 -0.00124 0.00161 2.00557 A8 2.15357 -0.00042 -0.00264 0.00734 0.00373 2.15729 A9 2.12551 -0.00014 -0.00012 -0.00584 -0.00540 2.12011 A10 2.11944 0.00026 0.00394 0.00339 0.00816 2.12760 A11 2.15962 -0.00002 -0.00237 -0.00589 -0.00996 2.14966 A12 2.00405 -0.00024 -0.00156 0.00242 0.00169 2.00574 A13 1.91708 -0.00030 0.00703 0.00187 0.00968 1.92676 A14 1.89063 0.00009 -0.00075 0.00089 0.00077 1.89141 A15 1.97891 0.00054 -0.00790 -0.01114 -0.02154 1.95738 A16 1.84902 0.00012 -0.00350 0.00636 0.00256 1.85158 A17 1.91169 -0.00043 0.00189 0.00586 0.00866 1.92035 A18 1.91189 -0.00004 0.00362 -0.00276 0.00121 1.91310 A19 1.90277 0.00060 0.00195 0.00234 0.00456 1.90733 A20 1.91694 -0.00027 0.00373 0.00319 0.00771 1.92466 A21 1.96111 -0.00068 -0.01192 -0.01400 -0.02777 1.93335 A22 1.85871 -0.00021 -0.00513 0.00315 -0.00229 1.85642 A23 1.90413 0.00046 0.00189 0.00488 0.00731 1.91144 A24 1.91724 0.00013 0.00986 0.00140 0.01174 1.92898 A25 1.94694 0.00020 -0.01175 0.00171 -0.01086 1.93608 A26 1.90807 0.00012 0.00047 0.00091 0.00139 1.90947 A27 1.91887 -0.00024 0.00434 -0.00237 0.00242 1.92130 A28 1.90573 0.00032 0.00160 0.00383 0.00572 1.91145 A29 1.92183 -0.00034 0.00866 -0.00392 0.00494 1.92677 A30 1.86028 -0.00006 -0.00293 -0.00017 -0.00322 1.85706 D1 1.31825 0.00015 -0.02057 -0.04606 -0.06662 1.25163 D2 -1.80537 -0.00001 -0.00017 -0.06262 -0.06270 -1.86807 D3 -0.69904 -0.00003 -0.02172 -0.04113 -0.06297 -0.76201 D4 2.46051 -0.00020 -0.00132 -0.05769 -0.05905 2.40147 D5 -2.83847 -0.00005 -0.01774 -0.04946 -0.06732 -2.90578 D6 0.32109 -0.00022 0.00266 -0.06603 -0.06339 0.25770 D7 1.33760 -0.00032 -0.02159 0.05164 0.03010 1.36771 D8 -2.83610 0.00029 -0.02675 0.05815 0.03121 -2.80488 D9 -0.79961 0.00015 -0.02752 0.05711 0.02953 -0.77008 D10 -2.91794 -0.00048 -0.02335 0.04824 0.02508 -2.89286 D11 -0.80846 0.00013 -0.02851 0.05475 0.02619 -0.78226 D12 1.22803 -0.00001 -0.02928 0.05371 0.02451 1.25254 D13 -0.77293 -0.00058 -0.02235 0.04966 0.02743 -0.74550 D14 1.33656 0.00003 -0.02751 0.05618 0.02854 1.36510 D15 -2.91014 -0.00011 -0.02828 0.05513 0.02685 -2.88329 D16 3.12164 0.00036 -0.00617 0.00843 0.00204 3.12368 D17 -0.03359 0.00029 -0.00624 0.00010 -0.00630 -0.03989 D18 -0.00077 0.00017 0.01558 -0.00932 0.00613 0.00536 D19 3.12719 0.00010 0.01551 -0.01765 -0.00221 3.12498 D20 2.35516 -0.00004 0.03227 0.07993 0.11180 2.46696 D21 -1.91596 0.00000 0.03149 0.08901 0.12055 -1.79541 D22 0.21006 0.00036 0.03023 0.07881 0.10871 0.31877 D23 -0.79925 -0.00010 0.03223 0.07211 0.10405 -0.69520 D24 1.21282 -0.00007 0.03146 0.08120 0.11279 1.32561 D25 -2.94435 0.00030 0.03020 0.07099 0.10096 -2.84339 D26 1.44298 -0.00024 -0.05363 -0.08676 -0.14056 1.30242 D27 -2.80978 -0.00030 -0.05656 -0.07983 -0.13629 -2.94607 D28 -0.67007 -0.00080 -0.04961 -0.08543 -0.13495 -0.80502 D29 -0.70509 0.00009 -0.05855 -0.08572 -0.14429 -0.84939 D30 1.32534 0.00004 -0.06149 -0.07879 -0.14002 1.18532 D31 -2.81814 -0.00046 -0.05454 -0.08438 -0.13868 -2.95682 D32 -2.72610 0.00021 -0.05750 -0.09513 -0.15303 -2.87913 D33 -0.69567 0.00015 -0.06043 -0.08820 -0.14876 -0.84442 D34 1.44403 -0.00035 -0.05348 -0.09379 -0.14741 1.29662 D35 0.96389 0.00103 0.04911 0.02416 0.07262 1.03651 D36 -1.14697 0.00054 0.05493 0.01936 0.07405 -1.07292 D37 3.09941 0.00062 0.05249 0.01958 0.07171 -3.11207 D38 -1.14838 0.00039 0.05310 0.02697 0.07989 -1.06849 D39 3.02395 -0.00010 0.05892 0.02217 0.08132 3.10527 D40 0.98714 -0.00001 0.05648 0.02238 0.07898 1.06612 D41 3.10342 0.00030 0.05253 0.01957 0.07161 -3.10815 D42 0.99257 -0.00019 0.05835 0.01477 0.07304 1.06561 D43 -1.04424 -0.00010 0.05591 0.01499 0.07070 -0.97354 Item Value Threshold Converged? Maximum Force 0.002850 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.259459 0.001800 NO RMS Displacement 0.065426 0.001200 NO Predicted change in Energy=-2.717566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488640 -0.014108 0.192300 2 1 0 1.829379 -0.226006 1.229074 3 1 0 2.410145 0.110809 -0.409170 4 6 0 0.702977 1.263942 0.201473 5 1 0 1.295556 2.165721 0.350210 6 6 0 -0.626714 1.316541 0.065582 7 1 0 -1.170772 2.258641 0.092712 8 6 0 -1.477355 0.101533 -0.161429 9 1 0 -2.425598 0.184116 0.401989 10 1 0 -1.759414 0.067285 -1.235545 11 6 0 -0.748580 -1.195819 0.222103 12 1 0 -0.710933 -1.281517 1.324663 13 1 0 -1.313902 -2.073735 -0.139275 14 6 0 0.679194 -1.205525 -0.342166 15 1 0 0.640409 -1.157613 -1.447208 16 1 0 1.186960 -2.153409 -0.088640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111712 0.000000 3 H 1.107493 1.770474 0.000000 4 C 1.500254 2.131828 2.148726 0.000000 5 H 2.194054 2.603407 2.457973 1.089256 0.000000 6 C 2.502280 3.124989 3.301771 1.337651 2.120670 7 H 3.499683 4.057795 4.205715 2.124192 2.481475 8 C 2.989252 3.602120 3.895397 2.497347 3.494522 9 H 3.924860 4.353975 4.903852 3.315752 4.216210 10 H 3.548975 4.363462 4.250884 3.091986 4.031240 11 C 2.530313 2.932644 3.476107 2.856198 3.936351 12 H 2.779693 2.752531 3.832215 3.120907 4.105972 13 H 3.493745 3.894445 4.325922 3.914588 5.002186 14 C 1.536337 2.179720 2.175641 2.528711 3.496368 15 H 2.171426 3.073114 2.412132 2.930187 3.834642 16 H 2.178657 2.421560 2.593376 3.463624 4.342725 6 7 8 9 10 6 C 0.000000 7 H 1.088251 0.000000 8 C 1.500456 2.193558 0.000000 9 H 2.152101 2.444155 1.106086 0.000000 10 H 2.129925 2.629222 1.111061 1.771714 0.000000 11 C 2.520179 3.482569 1.536663 2.179213 2.177603 12 H 2.888301 3.776490 2.169954 2.437105 3.077864 13 H 3.465280 4.340944 2.181513 2.574243 2.446274 14 C 2.869228 3.951195 2.528195 3.482040 2.892228 15 H 3.164738 4.162034 2.779136 3.823633 2.702652 16 H 3.918385 5.005794 3.491222 4.330741 3.863676 11 12 13 14 15 11 C 0.000000 12 H 1.106526 0.000000 13 H 1.104953 1.770394 0.000000 14 C 1.535263 2.171761 2.183435 0.000000 15 H 2.171946 3.086219 2.523748 1.106761 0.000000 16 H 2.181709 2.521828 2.502644 1.104801 1.770886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489601 0.094670 0.101644 2 1 0 1.882954 -0.013975 1.135749 3 1 0 2.377576 0.223193 -0.547604 4 6 0 0.629590 1.322707 0.046231 5 1 0 1.172347 2.265663 0.098439 6 6 0 -0.705173 1.288723 -0.034776 7 1 0 -1.303326 2.197576 -0.056877 8 6 0 -1.489599 0.013143 -0.129329 9 1 0 -2.418198 0.086559 0.467109 10 1 0 -1.811114 -0.122827 -1.184125 11 6 0 -0.669727 -1.205933 0.321223 12 1 0 -0.583674 -1.200929 1.424387 13 1 0 -1.195093 -2.140597 0.054172 14 6 0 0.732757 -1.179677 -0.302780 15 1 0 0.647739 -1.222549 -1.405437 16 1 0 1.306095 -2.073906 0.000905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7164972 4.5412788 2.5465230 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4674891238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.003625 -0.000927 -0.014216 Ang= 1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.614208895536E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383278 0.000047672 0.000956665 2 1 -0.000151075 0.000111813 -0.000369634 3 1 0.000177025 0.000101065 -0.000182595 4 6 -0.000874711 0.001065079 0.000351616 5 1 -0.000011661 -0.000294245 -0.000026916 6 6 0.000781433 -0.000032278 -0.000173140 7 1 0.000341540 0.000137766 -0.000038255 8 6 0.000628333 -0.000313159 -0.001201276 9 1 -0.000285583 -0.000059679 0.000404174 10 1 -0.000505881 0.000053865 0.000063762 11 6 0.000147988 -0.000327807 0.000591797 12 1 -0.000011379 -0.000434891 0.000467426 13 1 0.000333516 0.000299867 -0.000178174 14 6 -0.000721069 -0.000110593 -0.000405866 15 1 -0.000008099 -0.000270223 -0.000267089 16 1 -0.000223654 0.000025750 0.000007505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201276 RMS 0.000424759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844057 RMS 0.000226957 Search for a local minimum. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -2.06D-04 DEPred=-2.72D-04 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-01 DXNew= 4.0231D-01 1.7503D+00 Trust test= 7.58D-01 RLast= 5.83D-01 DXMaxT set to 4.02D-01 ITU= 1 -1 1 1 1 0 -1 0 0 -1 -1 1 1 0 0 0 0 1 -1 -1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00310 0.01183 0.01463 0.02038 Eigenvalues --- 0.03183 0.03333 0.03931 0.04355 0.04797 Eigenvalues --- 0.05021 0.05330 0.05503 0.07584 0.08182 Eigenvalues --- 0.08559 0.09610 0.09784 0.10135 0.10521 Eigenvalues --- 0.12114 0.14395 0.16147 0.18080 0.18905 Eigenvalues --- 0.20446 0.27388 0.30475 0.30756 0.32203 Eigenvalues --- 0.32368 0.32768 0.32976 0.33033 0.33157 Eigenvalues --- 0.33782 0.34346 0.35252 0.37042 0.38361 Eigenvalues --- 0.50283 0.66903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-1.28032919D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.72316 0.12696 -0.04246 0.19234 Iteration 1 RMS(Cart)= 0.02436703 RMS(Int)= 0.00041379 Iteration 2 RMS(Cart)= 0.00039406 RMS(Int)= 0.00024994 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10083 -0.00041 -0.00124 -0.00070 -0.00194 2.09889 R2 2.09286 0.00026 0.00011 0.00023 0.00034 2.09320 R3 2.83507 0.00029 -0.00012 0.00122 0.00101 2.83608 R4 2.90326 0.00079 0.00085 0.00090 0.00180 2.90506 R5 2.05840 -0.00025 -0.00143 -0.00001 -0.00144 2.05696 R6 2.52779 -0.00084 -0.00191 0.00049 -0.00149 2.52630 R7 2.05650 -0.00005 0.00084 -0.00029 0.00055 2.05705 R8 2.83545 0.00061 0.00026 0.00045 0.00071 2.83616 R9 2.09020 0.00045 0.00222 0.00074 0.00296 2.09315 R10 2.09960 0.00007 -0.00038 -0.00020 -0.00059 2.09901 R11 2.90387 0.00030 0.00066 0.00056 0.00134 2.90521 R12 2.09103 0.00050 0.00070 0.00033 0.00103 2.09206 R13 2.08806 -0.00035 0.00031 -0.00074 -0.00043 2.08763 R14 2.90123 -0.00042 0.00003 -0.00170 -0.00170 2.89952 R15 2.09147 0.00026 0.00016 0.00025 0.00041 2.09188 R16 2.08777 -0.00012 -0.00034 -0.00001 -0.00035 2.08742 A1 1.84726 0.00003 0.00252 -0.00085 0.00178 1.84904 A2 1.89355 0.00004 0.00018 0.00146 0.00140 1.89496 A3 1.91570 -0.00004 0.00114 -0.00035 0.00069 1.91639 A4 1.92088 -0.00015 0.00088 -0.00077 -0.00010 1.92078 A5 1.91444 0.00006 0.00069 -0.00003 0.00038 1.91482 A6 1.96801 0.00006 -0.00500 0.00047 -0.00379 1.96422 A7 2.00557 -0.00005 0.00125 -0.00021 0.00074 2.00631 A8 2.15729 -0.00021 -0.00451 0.00017 -0.00368 2.15361 A9 2.12011 0.00026 0.00333 0.00000 0.00302 2.12313 A10 2.12760 -0.00046 -0.00415 0.00033 -0.00418 2.12342 A11 2.14966 0.00020 0.00487 -0.00114 0.00446 2.15412 A12 2.00574 0.00027 -0.00068 0.00084 -0.00019 2.00554 A13 1.92676 -0.00003 -0.00499 -0.00114 -0.00641 1.92035 A14 1.89141 0.00008 0.00275 0.00110 0.00364 1.89504 A15 1.95738 0.00005 0.00615 0.00062 0.00778 1.96515 A16 1.85158 -0.00009 -0.00340 0.00052 -0.00279 1.84879 A17 1.92035 -0.00018 -0.00457 -0.00090 -0.00587 1.91448 A18 1.91310 0.00016 0.00345 -0.00017 0.00321 1.91631 A19 1.90733 0.00031 0.00271 0.00180 0.00444 1.91176 A20 1.92466 0.00008 -0.00296 -0.00028 -0.00363 1.92103 A21 1.93335 -0.00032 0.00351 -0.00080 0.00350 1.93685 A22 1.85642 -0.00007 -0.00101 0.00049 -0.00040 1.85602 A23 1.91144 0.00008 0.00100 0.00063 0.00137 1.91281 A24 1.92898 -0.00007 -0.00342 -0.00173 -0.00534 1.92364 A25 1.93608 -0.00004 -0.00110 0.00074 0.00026 1.93634 A26 1.90947 0.00011 0.00158 0.00081 0.00234 1.91181 A27 1.92130 0.00013 -0.00042 0.00054 -0.00020 1.92109 A28 1.91145 0.00010 0.00128 -0.00005 0.00101 1.91247 A29 1.92677 -0.00023 -0.00144 -0.00130 -0.00289 1.92388 A30 1.85706 -0.00007 0.00019 -0.00079 -0.00050 1.85656 D1 1.25163 -0.00003 0.03684 -0.00777 0.02908 1.28071 D2 -1.86807 -0.00011 0.03044 -0.00600 0.02440 -1.84367 D3 -0.76201 0.00000 0.03322 -0.00716 0.02621 -0.73580 D4 2.40147 -0.00009 0.02681 -0.00538 0.02153 2.42300 D5 -2.90578 -0.00001 0.03519 -0.00688 0.02845 -2.87733 D6 0.25770 -0.00009 0.02878 -0.00511 0.02378 0.28147 D7 1.36771 -0.00019 -0.03144 0.00519 -0.02621 1.34150 D8 -2.80488 -0.00002 -0.02953 0.00614 -0.02323 -2.82812 D9 -0.77008 0.00004 -0.02862 0.00597 -0.02258 -0.79267 D10 -2.89286 -0.00014 -0.02732 0.00395 -0.02345 -2.91631 D11 -0.78226 0.00003 -0.02541 0.00489 -0.02047 -0.80274 D12 1.25254 0.00009 -0.02449 0.00473 -0.01982 1.23271 D13 -0.74550 -0.00025 -0.02915 0.00326 -0.02594 -0.77144 D14 1.36510 -0.00008 -0.02724 0.00421 -0.02296 1.34213 D15 -2.88329 -0.00002 -0.02632 0.00404 -0.02231 -2.90560 D16 3.12368 0.00003 0.00500 0.00082 0.00597 3.12965 D17 -0.03989 0.00011 0.00914 0.00240 0.01169 -0.02819 D18 0.00536 -0.00006 -0.00181 0.00271 0.00102 0.00638 D19 3.12498 0.00002 0.00232 0.00429 0.00675 3.13173 D20 2.46696 -0.00018 -0.05048 0.00006 -0.05026 2.41671 D21 -1.79541 -0.00025 -0.05573 0.00069 -0.05503 -1.85045 D22 0.31877 0.00004 -0.04527 0.00161 -0.04350 0.27527 D23 -0.69520 -0.00011 -0.04663 0.00153 -0.04494 -0.74013 D24 1.32561 -0.00019 -0.05187 0.00216 -0.04972 1.27590 D25 -2.84339 0.00010 -0.04141 0.00309 -0.03818 -2.88157 D26 1.30242 -0.00010 0.04758 -0.00133 0.04635 1.34877 D27 -2.94607 0.00005 0.04623 0.00016 0.04638 -2.89969 D28 -0.80502 -0.00020 0.04227 -0.00277 0.03949 -0.76553 D29 -0.84939 0.00003 0.05304 0.00035 0.05343 -0.79596 D30 1.18532 0.00018 0.05169 0.00185 0.05345 1.23877 D31 -2.95682 -0.00007 0.04773 -0.00109 0.04657 -2.91026 D32 -2.87913 0.00015 0.05783 0.00034 0.05833 -2.82080 D33 -0.84442 0.00030 0.05647 0.00184 0.05835 -0.78607 D34 1.29662 0.00004 0.05251 -0.00110 0.05147 1.34809 D35 1.03651 0.00016 -0.00680 -0.00010 -0.00656 1.02994 D36 -1.07292 -0.00001 -0.00888 -0.00156 -0.01033 -1.08324 D37 -3.11207 0.00014 -0.00903 0.00019 -0.00863 -3.12070 D38 -1.06849 -0.00008 -0.01312 -0.00224 -0.01525 -1.08374 D39 3.10527 -0.00025 -0.01520 -0.00369 -0.01901 3.08626 D40 1.06612 -0.00010 -0.01536 -0.00194 -0.01731 1.04881 D41 -3.10815 -0.00001 -0.01049 -0.00220 -0.01245 -3.12060 D42 1.06561 -0.00018 -0.01258 -0.00365 -0.01621 1.04940 D43 -0.97354 -0.00003 -0.01273 -0.00190 -0.01452 -0.98806 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.097129 0.001800 NO RMS Displacement 0.024366 0.001200 NO Predicted change in Energy=-4.639209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487871 -0.013337 0.206153 2 1 0 1.802094 -0.223894 1.250446 3 1 0 2.423358 0.105514 -0.374949 4 6 0 0.706485 1.267904 0.191192 5 1 0 1.301141 2.170004 0.323182 6 6 0 -0.621789 1.318022 0.048444 7 1 0 -1.161659 2.263246 0.052565 8 6 0 -1.478574 0.101554 -0.148062 9 1 0 -2.404624 0.188605 0.453388 10 1 0 -1.806177 0.067048 -1.208841 11 6 0 -0.746605 -1.201149 0.213465 12 1 0 -0.715168 -1.314891 1.314231 13 1 0 -1.307500 -2.070894 -0.173006 14 6 0 0.682550 -1.201215 -0.344906 15 1 0 0.649021 -1.144977 -1.449945 16 1 0 1.189570 -2.150683 -0.096685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110683 0.000000 3 H 1.107674 1.770985 0.000000 4 C 1.500788 2.132566 2.149261 0.000000 5 H 2.194434 2.615630 2.451301 1.088495 0.000000 6 C 2.499611 3.114084 3.304899 1.336862 2.121088 7 H 3.496631 4.050261 4.206058 2.121293 2.479378 8 C 2.989727 3.581134 3.908526 2.499990 3.496766 9 H 3.905563 4.301387 4.899230 3.303427 4.204234 10 H 3.586004 4.376341 4.311128 3.116989 4.052770 11 C 2.530580 2.919970 3.478832 2.864994 3.945881 12 H 2.788416 2.744258 3.836825 3.154861 4.146345 13 H 3.491618 3.886797 4.323983 3.916165 5.003641 14 C 1.537291 2.180294 2.176891 2.526761 3.492007 15 H 2.174153 3.077350 2.422317 2.918670 3.815539 16 H 2.179207 2.429498 2.586521 3.464532 4.342473 6 7 8 9 10 6 C 0.000000 7 H 1.088542 0.000000 8 C 1.500830 2.193991 0.000000 9 H 2.148968 2.451480 1.107649 0.000000 10 H 2.132716 2.613395 1.110750 1.770852 0.000000 11 C 2.527654 3.492877 1.537373 2.176696 2.180360 12 H 2.922870 3.820238 2.174260 2.419879 3.076677 13 H 3.464678 4.342455 2.179316 2.588703 2.427432 14 C 2.864015 3.944816 2.531089 3.478436 2.923805 15 H 3.150634 4.141507 2.788441 3.837430 2.748661 16 H 3.915865 5.003331 3.492020 4.323549 3.889695 11 12 13 14 15 11 C 0.000000 12 H 1.107073 0.000000 13 H 1.104725 1.770386 0.000000 14 C 1.534361 2.172389 2.178575 0.000000 15 H 2.172064 3.087159 2.513139 1.106977 0.000000 16 H 2.178665 2.513416 2.499510 1.104614 1.770580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490409 0.052645 0.115373 2 1 0 1.855425 -0.071051 1.157045 3 1 0 2.396014 0.154583 -0.514255 4 6 0 0.669094 1.306631 0.042392 5 1 0 1.240109 2.232495 0.081600 6 6 0 -0.664984 1.308427 -0.043830 7 1 0 -1.233716 2.235701 -0.084211 8 6 0 -1.490603 0.056987 -0.112688 9 1 0 -2.392405 0.162076 0.521817 10 1 0 -1.861959 -0.065210 -1.152365 11 6 0 -0.703158 -1.194137 0.309371 12 1 0 -0.621169 -1.225146 1.412968 13 1 0 -1.252347 -2.105631 0.012744 14 6 0 0.700139 -1.195085 -0.311131 15 1 0 0.617691 -1.221776 -1.414711 16 1 0 1.246977 -2.108840 -0.017547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7085838 4.5417328 2.5430532 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4301734047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.001705 -0.000263 0.014217 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618332318234E-02 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079962 -0.000069757 0.000104934 2 1 -0.000003879 0.000013348 -0.000064730 3 1 0.000054042 -0.000013721 -0.000057036 4 6 0.000028820 -0.000044082 0.000062205 5 1 0.000039307 -0.000019537 0.000011607 6 6 -0.000123000 -0.000083226 0.000056615 7 1 0.000013126 0.000002180 -0.000075566 8 6 0.000121470 -0.000103861 -0.000223779 9 1 -0.000084906 -0.000009212 0.000070557 10 1 0.000042769 0.000007645 0.000092481 11 6 -0.000117672 0.000159485 0.000156322 12 1 -0.000010235 0.000036205 -0.000003927 13 1 -0.000069599 -0.000027646 0.000027611 14 6 0.000064450 0.000210571 -0.000072927 15 1 0.000051102 0.000013451 -0.000048516 16 1 0.000074165 -0.000071843 -0.000035850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223779 RMS 0.000080832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196844 RMS 0.000045319 Search for a local minimum. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -4.12D-05 DEPred=-4.64D-05 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 6.7660D-01 6.5512D-01 Trust test= 8.89D-01 RLast= 2.18D-01 DXMaxT set to 6.55D-01 ITU= 1 1 -1 1 1 1 0 -1 0 0 -1 -1 1 1 0 0 0 0 1 -1 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00328 0.01134 0.01489 0.02050 Eigenvalues --- 0.03195 0.03343 0.03884 0.04387 0.04786 Eigenvalues --- 0.05024 0.05250 0.05486 0.07646 0.08184 Eigenvalues --- 0.08643 0.09631 0.09794 0.10173 0.10671 Eigenvalues --- 0.12131 0.14319 0.16177 0.18273 0.18970 Eigenvalues --- 0.20454 0.27240 0.30498 0.31174 0.32243 Eigenvalues --- 0.32389 0.32865 0.32965 0.33033 0.33393 Eigenvalues --- 0.33704 0.34373 0.35179 0.37692 0.38368 Eigenvalues --- 0.50907 0.71075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.25034490D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85121 0.14338 -0.03657 0.00529 0.03670 Iteration 1 RMS(Cart)= 0.00286879 RMS(Int)= 0.00003135 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00003101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09889 -0.00006 0.00012 -0.00043 -0.00031 2.09858 R2 2.09320 0.00007 -0.00013 0.00034 0.00021 2.09341 R3 2.83608 -0.00007 0.00006 -0.00010 -0.00003 2.83605 R4 2.90506 -0.00012 -0.00033 0.00006 -0.00025 2.90481 R5 2.05696 0.00001 0.00010 -0.00019 -0.00008 2.05687 R6 2.52630 0.00007 -0.00004 0.00029 0.00025 2.52655 R7 2.05705 0.00000 0.00002 0.00001 0.00003 2.05708 R8 2.83616 -0.00007 -0.00017 0.00009 -0.00008 2.83607 R9 2.09315 0.00011 -0.00012 0.00049 0.00037 2.09353 R10 2.09901 -0.00010 0.00020 -0.00050 -0.00030 2.09871 R11 2.90521 -0.00015 -0.00067 0.00023 -0.00044 2.90478 R12 2.09206 -0.00001 0.00012 -0.00011 0.00001 2.09207 R13 2.08763 0.00005 0.00000 0.00009 0.00008 2.08771 R14 2.89952 0.00020 0.00010 0.00036 0.00044 2.89996 R15 2.09188 0.00005 0.00005 0.00005 0.00011 2.09199 R16 2.08742 0.00009 -0.00010 0.00028 0.00019 2.08761 A1 1.84904 0.00000 -0.00001 0.00010 0.00011 1.84914 A2 1.89496 0.00001 0.00002 0.00030 0.00028 1.89523 A3 1.91639 0.00002 0.00009 0.00018 0.00026 1.91665 A4 1.92078 0.00002 0.00029 -0.00028 -0.00002 1.92077 A5 1.91482 -0.00002 0.00020 -0.00024 -0.00009 1.91473 A6 1.96422 -0.00003 -0.00057 -0.00004 -0.00049 1.96373 A7 2.00631 -0.00005 0.00028 -0.00059 -0.00036 2.00595 A8 2.15361 0.00001 -0.00025 0.00019 0.00004 2.15365 A9 2.12313 0.00004 -0.00004 0.00043 0.00034 2.12348 A10 2.12342 -0.00001 0.00026 -0.00032 -0.00010 2.12332 A11 2.15412 0.00001 -0.00021 -0.00003 -0.00016 2.15396 A12 2.00554 0.00000 -0.00006 0.00035 0.00025 2.00580 A13 1.92035 0.00000 0.00056 -0.00020 0.00033 1.92069 A14 1.89504 0.00001 0.00006 0.00025 0.00030 1.89534 A15 1.96515 -0.00001 -0.00116 -0.00025 -0.00130 1.96385 A16 1.84879 0.00001 -0.00023 0.00020 -0.00003 1.84876 A17 1.91448 -0.00001 0.00041 0.00002 0.00038 1.91486 A18 1.91631 0.00000 0.00038 0.00002 0.00041 1.91672 A19 1.91176 0.00002 0.00018 -0.00002 0.00017 1.91194 A20 1.92103 -0.00005 0.00040 0.00017 0.00053 1.92156 A21 1.93685 -0.00002 -0.00148 -0.00025 -0.00166 1.93518 A22 1.85602 -0.00001 -0.00037 0.00019 -0.00018 1.85584 A23 1.91281 0.00002 0.00042 -0.00003 0.00038 1.91319 A24 1.92364 0.00004 0.00089 -0.00004 0.00084 1.92448 A25 1.93634 -0.00001 -0.00107 -0.00007 -0.00106 1.93528 A26 1.91181 0.00001 0.00006 -0.00011 -0.00004 1.91177 A27 1.92109 -0.00004 0.00015 0.00016 0.00028 1.92137 A28 1.91247 0.00003 0.00045 0.00018 0.00059 1.91306 A29 1.92388 0.00003 0.00056 0.00012 0.00067 1.92454 A30 1.85656 -0.00002 -0.00011 -0.00029 -0.00039 1.85617 D1 1.28071 0.00001 -0.00053 -0.00060 -0.00113 1.27958 D2 -1.84367 -0.00002 -0.00056 -0.00207 -0.00263 -1.84630 D3 -0.73580 0.00000 -0.00069 -0.00074 -0.00140 -0.73721 D4 2.42300 -0.00003 -0.00073 -0.00220 -0.00290 2.42010 D5 -2.87733 0.00002 -0.00076 -0.00019 -0.00093 -2.87826 D6 0.28147 0.00000 -0.00080 -0.00166 -0.00243 0.27904 D7 1.34150 0.00000 -0.00151 0.00093 -0.00057 1.34093 D8 -2.82812 0.00003 -0.00160 0.00103 -0.00054 -2.82866 D9 -0.79267 -0.00001 -0.00161 0.00071 -0.00088 -0.79355 D10 -2.91631 -0.00001 -0.00136 0.00102 -0.00035 -2.91666 D11 -0.80274 0.00003 -0.00145 0.00112 -0.00032 -0.80306 D12 1.23271 -0.00002 -0.00145 0.00080 -0.00066 1.23205 D13 -0.77144 -0.00001 -0.00123 0.00045 -0.00077 -0.77221 D14 1.34213 0.00002 -0.00131 0.00056 -0.00075 1.34139 D15 -2.90560 -0.00002 -0.00132 0.00024 -0.00109 -2.90669 D16 3.12965 0.00006 0.00014 0.00188 0.00205 3.13170 D17 -0.02819 0.00004 -0.00029 0.00170 0.00144 -0.02675 D18 0.00638 0.00003 0.00010 0.00033 0.00046 0.00684 D19 3.13173 0.00001 -0.00033 0.00015 -0.00015 3.13158 D20 2.41671 -0.00001 0.00343 -0.00070 0.00275 2.41946 D21 -1.85045 0.00001 0.00349 -0.00043 0.00307 -1.84738 D22 0.27527 0.00001 0.00331 -0.00040 0.00293 0.27821 D23 -0.74013 -0.00003 0.00304 -0.00088 0.00218 -0.73795 D24 1.27590 -0.00001 0.00310 -0.00061 0.00250 1.27839 D25 -2.88157 -0.00001 0.00292 -0.00058 0.00236 -2.87921 D26 1.34877 -0.00001 -0.00538 -0.00090 -0.00627 1.34250 D27 -2.89969 -0.00003 -0.00550 -0.00059 -0.00608 -2.90577 D28 -0.76553 -0.00003 -0.00510 -0.00070 -0.00578 -0.77131 D29 -0.79596 0.00001 -0.00559 -0.00049 -0.00607 -0.80203 D30 1.23877 -0.00002 -0.00571 -0.00017 -0.00588 1.23289 D31 -2.91026 -0.00001 -0.00530 -0.00028 -0.00558 -2.91584 D32 -2.82080 0.00001 -0.00575 -0.00074 -0.00648 -2.82728 D33 -0.78607 -0.00002 -0.00588 -0.00043 -0.00630 -0.79237 D34 1.34809 -0.00002 -0.00547 -0.00054 -0.00600 1.34209 D35 1.02994 0.00007 0.00433 0.00072 0.00509 1.03504 D36 -1.08324 0.00005 0.00464 0.00078 0.00544 -1.07780 D37 -3.12070 0.00004 0.00419 0.00096 0.00518 -3.11552 D38 -1.08374 0.00005 0.00476 0.00092 0.00570 -1.07803 D39 3.08626 0.00003 0.00507 0.00098 0.00605 3.09231 D40 1.04881 0.00002 0.00462 0.00116 0.00579 1.05459 D41 -3.12060 0.00003 0.00445 0.00073 0.00521 -3.11539 D42 1.04940 0.00001 0.00476 0.00079 0.00556 1.05495 D43 -0.98806 -0.00001 0.00431 0.00097 0.00529 -0.98277 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.012587 0.001800 NO RMS Displacement 0.002870 0.001200 NO Predicted change in Energy=-1.662522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487818 -0.013878 0.206012 2 1 0 1.803214 -0.225764 1.249508 3 1 0 2.422658 0.105788 -0.376177 4 6 0 0.706129 1.267183 0.193263 5 1 0 1.300868 2.168946 0.326804 6 6 0 -0.622108 1.317375 0.048958 7 1 0 -1.161895 2.262667 0.052894 8 6 0 -1.478358 0.100959 -0.149855 9 1 0 -2.406738 0.188141 0.448337 10 1 0 -1.802160 0.065493 -1.211602 11 6 0 -0.746384 -1.200387 0.215548 12 1 0 -0.712894 -1.309858 1.316689 13 1 0 -1.307864 -2.071831 -0.166345 14 6 0 0.681806 -1.200709 -0.345922 15 1 0 0.646654 -1.142455 -1.450863 16 1 0 1.189247 -2.150815 -0.100575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110520 0.000000 3 H 1.107786 1.771014 0.000000 4 C 1.500773 2.132637 2.149319 0.000000 5 H 2.194143 2.615028 2.451371 1.088451 0.000000 6 C 2.499737 3.115250 3.304434 1.336995 2.121369 7 H 3.496725 4.051672 4.205384 2.121369 2.479720 8 C 2.989654 3.582412 3.907579 2.499958 3.496837 9 H 3.907314 4.305449 4.899967 3.304441 4.205318 10 H 3.583278 4.374999 4.306814 3.115961 4.052159 11 C 2.529734 2.918803 3.478370 2.863423 3.944113 12 H 2.785014 2.740542 3.834258 3.149103 4.139708 13 H 3.491369 3.884766 4.324679 3.915929 5.003286 14 C 1.537157 2.180245 2.176790 2.526222 3.491471 15 H 2.174046 3.077329 2.422241 2.917711 3.814901 16 H 2.179366 2.430123 2.586409 3.464455 4.342286 6 7 8 9 10 6 C 0.000000 7 H 1.088560 0.000000 8 C 1.500786 2.194137 0.000000 9 H 2.149320 2.451462 1.107847 0.000000 10 H 2.132778 2.614663 1.110591 1.770863 0.000000 11 C 2.526326 3.491683 1.537142 2.176919 2.180337 12 H 2.918516 3.815981 2.174187 2.422219 3.077392 13 H 3.464583 4.342493 2.179531 2.587051 2.430030 14 C 2.863017 3.943762 2.529642 3.478341 2.919376 15 H 3.148012 4.138477 2.784668 3.834142 2.740998 16 H 3.915572 5.003024 3.491279 4.324712 3.885217 11 12 13 14 15 11 C 0.000000 12 H 1.107076 0.000000 13 H 1.104770 1.770305 0.000000 14 C 1.534593 2.172873 2.179424 0.000000 15 H 2.172748 3.087999 2.516718 1.107034 0.000000 16 H 2.179430 2.516742 2.499226 1.104714 1.770444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490485 0.052622 0.114661 2 1 0 1.856985 -0.071949 1.155533 3 1 0 2.395180 0.155261 -0.516357 4 6 0 0.668643 1.306357 0.043663 5 1 0 1.239603 2.232158 0.083944 6 6 0 -0.665490 1.307756 -0.043767 7 1 0 -1.234385 2.234934 -0.084534 8 6 0 -1.490389 0.055986 -0.114270 9 1 0 -2.394521 0.160912 0.517284 10 1 0 -1.858204 -0.067607 -1.154870 11 6 0 -0.702399 -1.193149 0.311806 12 1 0 -0.618182 -1.219385 1.415363 13 1 0 -1.251779 -2.106257 0.020374 14 6 0 0.699645 -1.194499 -0.312089 15 1 0 0.615232 -1.219647 -1.415614 16 1 0 1.247100 -2.108850 -0.021148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111547 4.5415658 2.5447468 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4421844120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000095 -0.000121 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618495430911E-02 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010191 -0.000033734 0.000045666 2 1 0.000021774 -0.000002014 -0.000004986 3 1 0.000025224 0.000000906 -0.000019517 4 6 -0.000077845 0.000005626 -0.000052026 5 1 0.000005508 0.000017384 0.000039095 6 6 0.000025947 0.000058407 0.000040066 7 1 0.000014884 -0.000016968 -0.000031795 8 6 -0.000026580 -0.000020494 -0.000058621 9 1 0.000006030 -0.000010279 0.000023091 10 1 0.000012586 0.000000245 0.000031440 11 6 -0.000025663 -0.000012146 0.000012459 12 1 0.000009604 0.000014986 -0.000017984 13 1 -0.000007537 0.000015294 0.000003269 14 6 0.000017987 0.000008100 0.000007565 15 1 -0.000001351 -0.000008644 -0.000006361 16 1 0.000009623 -0.000016667 -0.000011360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077845 RMS 0.000025848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054298 RMS 0.000012509 Search for a local minimum. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -1.63D-06 DEPred=-1.66D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 1.1018D+00 7.8761D-02 Trust test= 9.81D-01 RLast= 2.63D-02 DXMaxT set to 6.55D-01 ITU= 1 1 1 -1 1 1 1 0 -1 0 0 -1 -1 1 1 0 0 0 0 1 ITU= -1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00349 0.01053 0.01547 0.01996 Eigenvalues --- 0.03205 0.03368 0.04008 0.04385 0.04787 Eigenvalues --- 0.05050 0.05286 0.05497 0.07648 0.08176 Eigenvalues --- 0.08634 0.09622 0.09786 0.10138 0.10665 Eigenvalues --- 0.12126 0.14393 0.16186 0.18236 0.19036 Eigenvalues --- 0.20466 0.27210 0.30567 0.31225 0.32225 Eigenvalues --- 0.32509 0.32837 0.32966 0.33072 0.33346 Eigenvalues --- 0.34032 0.34340 0.35085 0.38012 0.38411 Eigenvalues --- 0.51121 0.71997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.41723194D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01067 -0.00615 -0.00183 -0.00608 0.00339 Iteration 1 RMS(Cart)= 0.00038472 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09858 0.00000 -0.00001 -0.00002 -0.00003 2.09855 R2 2.09341 0.00003 0.00000 0.00011 0.00011 2.09353 R3 2.83605 0.00005 0.00005 0.00007 0.00012 2.83617 R4 2.90481 0.00001 -0.00001 -0.00001 -0.00002 2.90478 R5 2.05687 0.00002 0.00001 0.00006 0.00007 2.05694 R6 2.52655 -0.00003 0.00002 -0.00008 -0.00006 2.52649 R7 2.05708 -0.00002 0.00001 -0.00008 -0.00007 2.05701 R8 2.83607 0.00002 -0.00001 0.00005 0.00004 2.83611 R9 2.09353 0.00001 0.00002 0.00002 0.00004 2.09357 R10 2.09871 -0.00003 0.00001 -0.00011 -0.00010 2.09861 R11 2.90478 -0.00001 -0.00006 0.00001 -0.00005 2.90473 R12 2.09207 -0.00002 0.00002 -0.00006 -0.00004 2.09203 R13 2.08771 -0.00001 -0.00001 -0.00003 -0.00005 2.08767 R14 2.89996 0.00002 -0.00002 0.00001 -0.00001 2.89995 R15 2.09199 0.00001 0.00001 0.00003 0.00004 2.09203 R16 2.08761 0.00002 -0.00001 0.00005 0.00005 2.08765 A1 1.84914 -0.00001 -0.00001 -0.00013 -0.00014 1.84900 A2 1.89523 0.00001 0.00003 0.00023 0.00026 1.89549 A3 1.91665 0.00001 0.00002 0.00008 0.00010 1.91675 A4 1.92077 0.00000 0.00003 -0.00013 -0.00010 1.92067 A5 1.91473 0.00000 0.00000 -0.00006 -0.00005 1.91468 A6 1.96373 -0.00001 -0.00007 0.00001 -0.00007 1.96366 A7 2.00595 -0.00001 0.00002 -0.00004 -0.00002 2.00593 A8 2.15365 0.00002 -0.00004 0.00013 0.00009 2.15374 A9 2.12348 -0.00001 0.00001 -0.00009 -0.00007 2.12340 A10 2.12332 0.00001 0.00001 0.00004 0.00005 2.12337 A11 2.15396 -0.00001 -0.00001 -0.00008 -0.00010 2.15386 A12 2.00580 0.00001 0.00000 0.00004 0.00004 2.00584 A13 1.92069 0.00000 0.00003 -0.00012 -0.00009 1.92060 A14 1.89534 0.00000 0.00003 0.00007 0.00011 1.89545 A15 1.96385 0.00001 -0.00008 -0.00001 -0.00009 1.96376 A16 1.84876 0.00001 -0.00004 0.00022 0.00018 1.84894 A17 1.91486 -0.00001 0.00000 -0.00008 -0.00008 1.91478 A18 1.91672 -0.00001 0.00006 -0.00007 -0.00001 1.91671 A19 1.91194 0.00000 0.00006 -0.00008 -0.00001 1.91192 A20 1.92156 -0.00001 0.00002 -0.00003 0.00000 1.92156 A21 1.93518 0.00001 -0.00015 0.00006 -0.00010 1.93508 A22 1.85584 0.00001 -0.00004 0.00010 0.00006 1.85590 A23 1.91319 -0.00001 0.00005 -0.00011 -0.00006 1.91313 A24 1.92448 0.00001 0.00006 0.00005 0.00012 1.92460 A25 1.93528 -0.00001 -0.00012 0.00000 -0.00012 1.93515 A26 1.91177 0.00001 0.00003 0.00006 0.00008 1.91185 A27 1.92137 0.00000 0.00003 0.00007 0.00010 1.92147 A28 1.91306 0.00000 0.00005 -0.00003 0.00002 1.91308 A29 1.92454 0.00001 0.00005 0.00003 0.00008 1.92462 A30 1.85617 -0.00001 -0.00003 -0.00012 -0.00016 1.85601 D1 1.27958 -0.00001 -0.00008 -0.00104 -0.00111 1.27847 D2 -1.84630 0.00000 -0.00003 -0.00070 -0.00073 -1.84703 D3 -0.73721 -0.00001 -0.00010 -0.00094 -0.00104 -0.73824 D4 2.42010 0.00000 -0.00005 -0.00060 -0.00065 2.41944 D5 -2.87826 -0.00001 -0.00008 -0.00077 -0.00085 -2.87911 D6 0.27904 0.00001 -0.00002 -0.00044 -0.00046 0.27858 D7 1.34093 0.00001 -0.00026 0.00064 0.00038 1.34131 D8 -2.82866 0.00001 -0.00025 0.00063 0.00038 -2.82828 D9 -0.79355 0.00000 -0.00026 0.00056 0.00030 -0.79325 D10 -2.91666 0.00001 -0.00025 0.00049 0.00024 -2.91641 D11 -0.80306 0.00000 -0.00025 0.00049 0.00024 -0.80282 D12 1.23205 0.00000 -0.00026 0.00041 0.00016 1.23221 D13 -0.77221 0.00000 -0.00026 0.00029 0.00003 -0.77218 D14 1.34139 0.00000 -0.00026 0.00029 0.00003 1.34141 D15 -2.90669 0.00000 -0.00027 0.00021 -0.00006 -2.90674 D16 3.13170 0.00001 0.00005 0.00054 0.00059 3.13228 D17 -0.02675 0.00000 0.00005 0.00040 0.00046 -0.02629 D18 0.00684 0.00002 0.00010 0.00090 0.00100 0.00784 D19 3.13158 0.00002 0.00011 0.00076 0.00087 3.13245 D20 2.41946 -0.00002 0.00018 -0.00036 -0.00019 2.41927 D21 -1.84738 0.00000 0.00016 -0.00013 0.00004 -1.84734 D22 0.27821 -0.00001 0.00021 -0.00016 0.00004 0.27825 D23 -0.73795 -0.00002 0.00018 -0.00049 -0.00031 -0.73826 D24 1.27839 -0.00001 0.00017 -0.00026 -0.00009 1.27831 D25 -2.87921 -0.00001 0.00021 -0.00029 -0.00008 -2.87929 D26 1.34250 -0.00001 -0.00046 -0.00019 -0.00065 1.34185 D27 -2.90577 -0.00001 -0.00047 -0.00012 -0.00058 -2.90635 D28 -0.77131 0.00000 -0.00047 -0.00003 -0.00050 -0.77182 D29 -0.80203 0.00000 -0.00044 0.00003 -0.00041 -0.80244 D30 1.23289 0.00000 -0.00045 0.00010 -0.00034 1.23254 D31 -2.91584 0.00000 -0.00045 0.00018 -0.00027 -2.91610 D32 -2.82728 0.00000 -0.00043 -0.00014 -0.00058 -2.82786 D33 -0.79237 0.00000 -0.00044 -0.00008 -0.00051 -0.79288 D34 1.34209 0.00000 -0.00044 0.00001 -0.00043 1.34166 D35 1.03504 0.00000 0.00052 -0.00004 0.00048 1.03551 D36 -1.07780 0.00000 0.00054 -0.00009 0.00044 -1.07736 D37 -3.11552 0.00001 0.00052 0.00006 0.00058 -3.11495 D38 -1.07803 0.00000 0.00051 0.00008 0.00060 -1.07744 D39 3.09231 0.00000 0.00052 0.00004 0.00056 3.09287 D40 1.05459 0.00001 0.00051 0.00019 0.00069 1.05529 D41 -3.11539 0.00000 0.00050 0.00000 0.00049 -3.11490 D42 1.05495 -0.00001 0.00051 -0.00005 0.00045 1.05541 D43 -0.98277 0.00000 0.00049 0.00010 0.00059 -0.98218 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002117 0.001800 NO RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-7.984365D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487805 -0.013958 0.206009 2 1 0 1.803690 -0.226044 1.249302 3 1 0 2.422503 0.105887 -0.376485 4 6 0 0.706002 1.267112 0.193502 5 1 0 1.300635 2.168858 0.327924 6 6 0 -0.622162 1.317388 0.048848 7 1 0 -1.161901 2.262669 0.052437 8 6 0 -1.478341 0.100919 -0.150088 9 1 0 -2.406785 0.188141 0.448041 10 1 0 -1.801867 0.065227 -1.211854 11 6 0 -0.746357 -1.200277 0.215719 12 1 0 -0.712606 -1.309235 1.316883 13 1 0 -1.307931 -2.071844 -0.165686 14 6 0 0.681731 -1.200698 -0.345992 15 1 0 0.646414 -1.142374 -1.450947 16 1 0 1.189164 -2.150914 -0.100942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110506 0.000000 3 H 1.107846 1.770958 0.000000 4 C 1.500838 2.132873 2.149350 0.000000 5 H 2.194215 2.614872 2.451658 1.088487 0.000000 6 C 2.499829 3.115771 3.304335 1.336963 2.121328 7 H 3.496793 4.052272 4.205192 2.121343 2.479674 8 C 2.989653 3.582865 3.907412 2.499883 3.496795 9 H 3.907333 4.306003 4.899860 3.304301 4.205072 10 H 3.583092 4.375176 4.306367 3.115920 4.052369 11 C 2.529610 2.918932 3.478282 2.863188 3.943835 12 H 2.784527 2.740367 3.833924 3.148332 4.138636 13 H 3.491302 3.884758 4.324707 3.915809 5.003180 14 C 1.537144 2.180299 2.176783 2.526208 3.491577 15 H 2.174113 3.077384 2.422214 2.917771 3.815317 16 H 2.179447 2.430211 2.586543 3.464541 4.342440 6 7 8 9 10 6 C 0.000000 7 H 1.088525 0.000000 8 C 1.500806 2.194155 0.000000 9 H 2.149287 2.451510 1.107869 0.000000 10 H 2.132834 2.614716 1.110536 1.770956 0.000000 11 C 2.526244 3.491609 1.537116 2.176855 2.180267 12 H 2.918089 3.815650 2.174140 2.422244 3.077360 13 H 3.464563 4.342454 2.179490 2.586827 2.430126 14 C 2.863004 3.943683 2.529525 3.478260 2.918996 15 H 3.147873 4.138175 2.784348 3.833856 2.740355 16 H 3.915669 5.003074 3.491239 4.324744 3.884800 11 12 13 14 15 11 C 0.000000 12 H 1.107056 0.000000 13 H 1.104746 1.770309 0.000000 14 C 1.534586 2.172810 2.179486 0.000000 15 H 2.172772 3.087986 2.516997 1.107057 0.000000 16 H 2.179502 2.517018 2.499185 1.104739 1.770380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490471 0.053603 0.114543 2 1 0 1.857627 -0.070867 1.155181 3 1 0 2.394882 0.157007 -0.516860 4 6 0 0.667635 1.306780 0.043805 5 1 0 1.237879 2.233030 0.084887 6 6 0 -0.666450 1.307295 -0.043876 7 1 0 -1.235969 2.234034 -0.084982 8 6 0 -1.490405 0.054880 -0.114384 9 1 0 -2.394627 0.159228 0.517174 10 1 0 -1.857933 -0.069232 -1.154965 11 6 0 -0.701478 -1.193502 0.312071 12 1 0 -0.616909 -1.219112 1.415594 13 1 0 -1.250306 -2.107097 0.021218 14 6 0 0.700407 -1.194007 -0.312165 15 1 0 0.615758 -1.219197 -1.415693 16 1 0 1.248514 -2.108093 -0.021517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112903 4.5415927 2.5448919 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4430970158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000026 -0.000353 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618505168160E-02 A.U. after 8 cycles NFock= 7 Conv=0.57D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003819 0.000000161 0.000008959 2 1 0.000003307 0.000006904 -0.000004644 3 1 0.000004608 0.000003317 -0.000008304 4 6 -0.000004191 -0.000006099 0.000001289 5 1 0.000006661 0.000001964 0.000011432 6 6 0.000000801 0.000030821 0.000013685 7 1 0.000004758 -0.000005376 -0.000015988 8 6 -0.000034833 0.000000024 -0.000031153 9 1 0.000005213 -0.000007884 0.000007712 10 1 -0.000001060 0.000005410 0.000014096 11 6 -0.000014032 -0.000021890 0.000007623 12 1 0.000004764 0.000006584 -0.000004718 13 1 -0.000006581 0.000004926 -0.000000984 14 6 0.000024471 -0.000016394 -0.000000417 15 1 -0.000000870 -0.000001396 0.000004814 16 1 0.000003163 -0.000001071 -0.000003401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034833 RMS 0.000011480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027812 RMS 0.000006521 Search for a local minimum. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -9.74D-08 DEPred=-7.98D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.52D-03 DXMaxT set to 6.55D-01 ITU= 0 1 1 1 -1 1 1 1 0 -1 0 0 -1 -1 1 1 0 0 0 0 ITU= 1 -1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00377 0.00768 0.01589 0.01866 Eigenvalues --- 0.03189 0.03374 0.03998 0.04386 0.04778 Eigenvalues --- 0.05055 0.05462 0.05478 0.07594 0.08144 Eigenvalues --- 0.08621 0.09563 0.09800 0.10069 0.10781 Eigenvalues --- 0.12135 0.14445 0.16228 0.18040 0.19011 Eigenvalues --- 0.20350 0.27786 0.30825 0.30967 0.32175 Eigenvalues --- 0.32458 0.32923 0.32967 0.33095 0.33471 Eigenvalues --- 0.33959 0.34201 0.34997 0.38354 0.38813 Eigenvalues --- 0.50480 0.73336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-8.99235023D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.51188 -0.45838 -0.06041 -0.00332 0.01023 Iteration 1 RMS(Cart)= 0.00025278 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09855 0.00000 -0.00003 -0.00003 -0.00006 2.09849 R2 2.09353 0.00001 0.00009 -0.00001 0.00008 2.09361 R3 2.83617 0.00001 0.00004 -0.00005 -0.00001 2.83616 R4 2.90478 0.00001 0.00000 -0.00002 -0.00002 2.90476 R5 2.05694 0.00001 0.00001 0.00002 0.00003 2.05697 R6 2.52649 0.00001 -0.00001 0.00002 0.00000 2.52650 R7 2.05701 -0.00001 -0.00001 -0.00001 -0.00003 2.05699 R8 2.83611 0.00003 0.00003 0.00002 0.00005 2.83616 R9 2.09357 0.00000 0.00005 -0.00003 0.00003 2.09360 R10 2.09861 -0.00001 -0.00010 0.00000 -0.00010 2.09851 R11 2.90473 0.00002 0.00004 0.00003 0.00007 2.90480 R12 2.09203 -0.00001 -0.00005 0.00002 -0.00003 2.09200 R13 2.08767 0.00000 0.00001 -0.00002 -0.00001 2.08766 R14 2.89995 0.00003 0.00006 -0.00001 0.00005 2.89999 R15 2.09203 0.00000 0.00001 -0.00003 -0.00001 2.09202 R16 2.08765 0.00000 0.00005 -0.00004 0.00001 2.08767 A1 1.84900 0.00000 -0.00003 0.00002 -0.00002 1.84899 A2 1.89549 -0.00001 0.00010 -0.00003 0.00008 1.89557 A3 1.91675 0.00000 0.00009 -0.00001 0.00008 1.91682 A4 1.92067 0.00000 -0.00005 -0.00006 -0.00011 1.92056 A5 1.91468 0.00000 -0.00007 0.00001 -0.00006 1.91462 A6 1.96366 0.00000 -0.00004 0.00007 0.00003 1.96369 A7 2.00593 -0.00001 -0.00005 -0.00004 -0.00010 2.00583 A8 2.15374 0.00001 0.00004 0.00004 0.00008 2.15382 A9 2.12340 0.00000 0.00001 0.00000 0.00002 2.12342 A10 2.12337 0.00000 -0.00003 0.00003 0.00000 2.12337 A11 2.15386 0.00000 0.00001 -0.00001 0.00001 2.15387 A12 2.00584 0.00000 0.00002 -0.00002 -0.00001 2.00583 A13 1.92060 0.00000 -0.00008 -0.00001 -0.00010 1.92050 A14 1.89545 0.00000 0.00004 0.00004 0.00007 1.89551 A15 1.96376 -0.00001 0.00005 -0.00006 0.00000 1.96376 A16 1.84894 0.00000 0.00008 0.00003 0.00011 1.84905 A17 1.91478 0.00000 -0.00007 -0.00008 -0.00015 1.91464 A18 1.91671 0.00001 -0.00002 0.00010 0.00007 1.91678 A19 1.91192 0.00000 -0.00007 0.00001 -0.00007 1.91185 A20 1.92156 -0.00001 -0.00003 -0.00004 -0.00007 1.92148 A21 1.93508 0.00001 0.00012 0.00002 0.00015 1.93523 A22 1.85590 0.00000 0.00005 0.00004 0.00009 1.85599 A23 1.91313 -0.00001 -0.00009 -0.00001 -0.00011 1.91302 A24 1.92460 0.00000 0.00002 0.00000 0.00001 1.92461 A25 1.93515 0.00000 -0.00001 0.00006 0.00006 1.93521 A26 1.91185 0.00000 0.00001 -0.00001 0.00000 1.91185 A27 1.92147 0.00000 0.00004 -0.00003 0.00001 1.92148 A28 1.91308 0.00000 -0.00002 0.00000 -0.00003 1.91305 A29 1.92462 0.00001 0.00005 -0.00004 0.00001 1.92463 A30 1.85601 0.00000 -0.00006 0.00002 -0.00005 1.85596 D1 1.27847 -0.00001 -0.00015 -0.00035 -0.00050 1.27797 D2 -1.84703 0.00000 -0.00004 -0.00046 -0.00050 -1.84753 D3 -0.73824 0.00000 -0.00014 -0.00032 -0.00046 -0.73871 D4 2.41944 0.00000 -0.00003 -0.00043 -0.00046 2.41898 D5 -2.87911 0.00000 0.00001 -0.00034 -0.00033 -2.87944 D6 0.27858 0.00000 0.00012 -0.00045 -0.00033 0.27825 D7 1.34131 0.00000 0.00004 0.00038 0.00041 1.34172 D8 -2.82828 0.00000 0.00001 0.00041 0.00041 -2.82787 D9 -0.79325 0.00000 -0.00004 0.00040 0.00036 -0.79289 D10 -2.91641 0.00001 0.00001 0.00040 0.00040 -2.91601 D11 -0.80282 0.00000 -0.00002 0.00042 0.00040 -0.80241 D12 1.23221 0.00000 -0.00007 0.00042 0.00035 1.23256 D13 -0.77218 0.00001 -0.00013 0.00038 0.00025 -0.77194 D14 1.34141 0.00000 -0.00016 0.00041 0.00025 1.34166 D15 -2.90674 0.00000 -0.00021 0.00040 0.00019 -2.90655 D16 3.13228 0.00000 0.00035 0.00021 0.00056 3.13285 D17 -0.02629 0.00000 0.00029 0.00019 0.00048 -0.02581 D18 0.00784 0.00001 0.00047 0.00010 0.00057 0.00841 D19 3.13245 0.00000 0.00041 0.00008 0.00049 3.13294 D20 2.41927 -0.00001 -0.00074 -0.00002 -0.00076 2.41851 D21 -1.84734 0.00000 -0.00067 0.00002 -0.00065 -1.84799 D22 0.27825 0.00000 -0.00063 0.00013 -0.00050 0.27775 D23 -0.73826 -0.00001 -0.00080 -0.00004 -0.00084 -0.73910 D24 1.27831 -0.00001 -0.00072 0.00000 -0.00072 1.27759 D25 -2.87929 0.00000 -0.00068 0.00011 -0.00058 -2.87986 D26 1.34185 0.00000 0.00045 -0.00017 0.00028 1.34213 D27 -2.90635 0.00000 0.00045 -0.00014 0.00030 -2.90605 D28 -0.77182 0.00000 0.00054 -0.00017 0.00037 -0.77145 D29 -0.80244 0.00000 0.00057 -0.00006 0.00051 -0.80193 D30 1.23254 0.00000 0.00057 -0.00003 0.00054 1.23308 D31 -2.91610 0.00000 0.00066 -0.00006 0.00060 -2.91550 D32 -2.82786 0.00000 0.00052 -0.00010 0.00042 -2.82744 D33 -0.79288 0.00000 0.00052 -0.00007 0.00045 -0.79243 D34 1.34166 0.00000 0.00061 -0.00010 0.00051 1.34217 D35 1.03551 0.00000 -0.00018 -0.00008 -0.00025 1.03526 D36 -1.07736 0.00000 -0.00017 -0.00010 -0.00027 -1.07763 D37 -3.11495 0.00000 -0.00010 -0.00010 -0.00020 -3.11514 D38 -1.07744 0.00000 -0.00010 -0.00008 -0.00019 -1.07762 D39 3.09287 0.00000 -0.00009 -0.00011 -0.00020 3.09267 D40 1.05529 0.00000 -0.00002 -0.00010 -0.00013 1.05516 D41 -3.11490 0.00000 -0.00012 -0.00012 -0.00024 -3.11514 D42 1.05541 0.00000 -0.00011 -0.00015 -0.00025 1.05516 D43 -0.98218 0.00000 -0.00004 -0.00014 -0.00018 -0.98236 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-2.358657D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1078 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5371 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1071 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1071 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9401 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6036 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.8216 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0462 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.7028 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5094 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9313 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4002 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6619 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6602 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4072 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9261 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.042 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.601 -DE/DX = 0.0 ! ! A15 A(6,8,11) 112.5152 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9364 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.709 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.8193 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5452 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.0971 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8719 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3351 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6143 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2712 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8761 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.541 -DE/DX = 0.0 ! ! A27 A(1,14,16) 110.0921 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6113 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2728 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3416 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2508 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.827 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.2983 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.6239 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -164.9608 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 15.9615 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 76.8514 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -162.0485 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -45.45 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -167.0982 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -45.998 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 70.6004 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -44.2428 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 76.8573 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -166.5442 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.4667 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.5065 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4492 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.476 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 138.6141 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -105.845 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 15.9426 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -42.2993 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 73.2415 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -164.9709 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 76.8822 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -166.5218 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -44.2218 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -45.9764 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 70.6196 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -167.0804 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -162.0245 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -45.4286 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 76.8714 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 59.3306 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -61.7282 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -178.4734 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -61.7327 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.2086 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4634 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -178.4709 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4704 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -56.2748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487805 -0.013958 0.206009 2 1 0 1.803690 -0.226044 1.249302 3 1 0 2.422503 0.105887 -0.376485 4 6 0 0.706002 1.267112 0.193502 5 1 0 1.300635 2.168858 0.327924 6 6 0 -0.622162 1.317388 0.048848 7 1 0 -1.161901 2.262669 0.052437 8 6 0 -1.478341 0.100919 -0.150088 9 1 0 -2.406785 0.188141 0.448041 10 1 0 -1.801867 0.065227 -1.211854 11 6 0 -0.746357 -1.200277 0.215719 12 1 0 -0.712606 -1.309235 1.316883 13 1 0 -1.307931 -2.071844 -0.165686 14 6 0 0.681731 -1.200698 -0.345992 15 1 0 0.646414 -1.142374 -1.450947 16 1 0 1.189164 -2.150914 -0.100942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110506 0.000000 3 H 1.107846 1.770958 0.000000 4 C 1.500838 2.132873 2.149350 0.000000 5 H 2.194215 2.614872 2.451658 1.088487 0.000000 6 C 2.499829 3.115771 3.304335 1.336963 2.121328 7 H 3.496793 4.052272 4.205192 2.121343 2.479674 8 C 2.989653 3.582865 3.907412 2.499883 3.496795 9 H 3.907333 4.306003 4.899860 3.304301 4.205072 10 H 3.583092 4.375176 4.306367 3.115920 4.052369 11 C 2.529610 2.918932 3.478282 2.863188 3.943835 12 H 2.784527 2.740367 3.833924 3.148332 4.138636 13 H 3.491302 3.884758 4.324707 3.915809 5.003180 14 C 1.537144 2.180299 2.176783 2.526208 3.491577 15 H 2.174113 3.077384 2.422214 2.917771 3.815317 16 H 2.179447 2.430211 2.586543 3.464541 4.342440 6 7 8 9 10 6 C 0.000000 7 H 1.088525 0.000000 8 C 1.500806 2.194155 0.000000 9 H 2.149287 2.451510 1.107869 0.000000 10 H 2.132834 2.614716 1.110536 1.770956 0.000000 11 C 2.526244 3.491609 1.537116 2.176855 2.180267 12 H 2.918089 3.815650 2.174140 2.422244 3.077360 13 H 3.464563 4.342454 2.179490 2.586827 2.430126 14 C 2.863004 3.943683 2.529525 3.478260 2.918996 15 H 3.147873 4.138175 2.784348 3.833856 2.740355 16 H 3.915669 5.003074 3.491239 4.324744 3.884800 11 12 13 14 15 11 C 0.000000 12 H 1.107056 0.000000 13 H 1.104746 1.770309 0.000000 14 C 1.534586 2.172810 2.179486 0.000000 15 H 2.172772 3.087986 2.516997 1.107057 0.000000 16 H 2.179502 2.517018 2.499185 1.104739 1.770380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490471 0.053603 0.114543 2 1 0 1.857627 -0.070867 1.155181 3 1 0 2.394882 0.157007 -0.516860 4 6 0 0.667635 1.306780 0.043805 5 1 0 1.237879 2.233030 0.084887 6 6 0 -0.666450 1.307295 -0.043876 7 1 0 -1.235969 2.234034 -0.084982 8 6 0 -1.490405 0.054880 -0.114384 9 1 0 -2.394627 0.159228 0.517174 10 1 0 -1.857933 -0.069232 -1.154965 11 6 0 -0.701478 -1.193502 0.312071 12 1 0 -0.616909 -1.219112 1.415594 13 1 0 -1.250306 -2.107097 0.021218 14 6 0 0.700407 -1.194007 -0.312165 15 1 0 0.615758 -1.219197 -1.415693 16 1 0 1.248514 -2.108093 -0.021517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112903 4.5415927 2.5448919 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07421 -0.94992 -0.94373 -0.78954 -0.76555 Alpha occ. eigenvalues -- -0.64370 -0.61395 -0.55262 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47268 -0.41844 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07421 -0.94992 -0.94373 -0.78954 -0.76555 1 1 C 1S 0.35175 0.47039 0.01422 0.37328 -0.06245 2 1PX -0.09829 0.01246 -0.01786 0.14534 -0.01438 3 1PY -0.01016 0.00216 0.18625 0.02889 -0.26154 4 1PZ -0.01707 -0.01385 0.01430 0.02721 -0.08793 5 2 H 1S 0.13933 0.20669 -0.00157 0.20593 -0.06225 6 3 H 1S 0.12826 0.22266 0.00399 0.22805 -0.01984 7 4 C 1S 0.33875 0.20521 0.45362 -0.18047 -0.25640 8 1PX -0.06334 0.16355 -0.13824 0.22750 -0.18876 9 1PY -0.09559 -0.08128 0.05790 -0.17480 -0.01214 10 1PZ -0.00416 0.00985 -0.00667 0.01885 -0.04219 11 5 H 1S 0.10637 0.10342 0.19803 -0.09731 -0.18340 12 6 C 1S 0.33876 -0.20492 0.45375 -0.18032 0.25646 13 1PX 0.06325 0.16373 0.13818 -0.22775 -0.18866 14 1PY -0.09565 0.08118 0.05775 -0.17461 0.01236 15 1PZ 0.00417 0.00984 0.00667 -0.01883 -0.04217 16 7 H 1S 0.10637 -0.10330 0.19809 -0.09721 0.18343 17 8 C 1S 0.35176 -0.47039 0.01452 0.37328 0.06225 18 1PX 0.09828 0.01247 0.01800 -0.14532 -0.01407 19 1PY -0.01024 -0.00206 0.18626 0.02916 0.26156 20 1PZ 0.01704 -0.01384 -0.01429 -0.02721 -0.08790 21 9 H 1S 0.12826 -0.22265 0.00414 0.22805 0.01973 22 10 H 1S 0.13933 -0.20670 -0.00144 0.20593 0.06213 23 11 C 1S 0.37252 -0.22654 -0.36339 -0.20716 -0.36617 24 1PX 0.04605 0.15026 -0.06396 -0.15548 0.16487 25 1PY 0.07605 -0.07425 0.06417 0.15991 0.05104 26 1PZ -0.04222 0.00838 0.02668 -0.00497 -0.11795 27 12 H 1S 0.15402 -0.08950 -0.15301 -0.10283 -0.22759 28 13 H 1S 0.13758 -0.11155 -0.18048 -0.12508 -0.22123 29 14 C 1S 0.37253 0.22632 -0.36350 -0.20699 0.36628 30 1PX -0.04598 0.15037 0.06392 0.15570 0.16473 31 1PY 0.07608 0.07415 0.06408 0.15975 -0.05124 32 1PZ 0.04222 0.00838 -0.02668 0.00496 -0.11795 33 15 H 1S 0.15404 0.08941 -0.15305 -0.10273 0.22763 34 16 H 1S 0.13758 0.11145 -0.18054 -0.12496 0.22130 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61395 -0.55262 -0.52876 -0.50813 1 1 C 1S 0.16406 0.00409 -0.11728 0.00855 0.02497 2 1PX 0.11764 0.31391 -0.20634 -0.04363 0.11075 3 1PY -0.16426 -0.00038 -0.06482 0.06016 -0.30174 4 1PZ 0.19090 0.01219 0.25300 0.44375 0.10571 5 2 H 1S 0.22966 0.08165 0.06682 0.28352 0.13589 6 3 H 1S 0.05869 0.16975 -0.28160 -0.20091 0.01260 7 4 C 1S -0.25453 0.01577 0.14197 0.00070 -0.00381 8 1PX -0.17422 0.18395 0.06972 0.06659 -0.46466 9 1PY -0.09988 0.36171 0.11026 -0.01700 0.04214 10 1PZ 0.06539 0.01092 0.15665 0.08706 -0.01311 11 5 H 1S -0.23657 0.27345 0.17101 0.01770 -0.16176 12 6 C 1S 0.25455 0.01572 -0.14199 0.00064 -0.00383 13 1PX -0.17409 -0.18364 0.06963 -0.06657 0.46470 14 1PY 0.10009 0.36183 -0.11029 -0.01703 0.04179 15 1PZ 0.06539 -0.01096 0.15670 -0.08696 0.01304 16 7 H 1S 0.23659 0.27340 -0.17101 0.01760 -0.16175 17 8 C 1S -0.16408 0.00411 0.11728 0.00859 0.02500 18 1PX 0.11778 -0.31395 -0.20622 0.04357 -0.11115 19 1PY 0.16415 -0.00006 0.06499 0.06013 -0.30166 20 1PZ 0.19084 -0.01221 0.25323 -0.44359 -0.10573 21 9 H 1S -0.05868 0.16976 0.28167 -0.20079 0.01265 22 10 H 1S -0.22964 0.08173 -0.06694 0.28343 0.13595 23 11 C 1S 0.13323 0.01383 -0.12670 -0.00860 -0.04564 24 1PX 0.06075 -0.12904 0.14908 0.20578 -0.30960 25 1PY -0.05478 -0.26602 0.16443 -0.14208 -0.02808 26 1PZ 0.29148 0.03627 0.23902 -0.26226 -0.05530 27 12 H 1S 0.25366 0.03054 0.11175 -0.17192 -0.07825 28 13 H 1S 0.02320 0.19009 -0.25647 0.05754 0.11945 29 14 C 1S -0.13322 0.01387 0.12673 -0.00854 -0.04561 30 1PX 0.06079 0.12885 0.14894 -0.20588 0.30960 31 1PY 0.05458 -0.26613 -0.16449 -0.14205 -0.02839 32 1PZ 0.29150 -0.03631 0.23891 0.26222 0.05534 33 15 H 1S -0.25366 0.03053 -0.11170 -0.17189 -0.07828 34 16 H 1S -0.02315 0.19014 0.25640 0.05761 0.11951 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47268 -0.41844 -0.41193 1 1 C 1S 0.01577 0.01659 -0.09649 -0.01738 -0.03028 2 1PX -0.04402 0.01469 0.45970 -0.16607 0.29144 3 1PY -0.32304 0.09608 0.00651 -0.00867 0.07662 4 1PZ 0.03178 0.35500 0.04877 0.24077 0.11465 5 2 H 1S 0.04753 0.25430 0.09906 0.14028 0.15111 6 3 H 1S -0.05371 -0.12924 0.21912 -0.23886 0.13766 7 4 C 1S -0.07108 -0.03467 -0.04216 0.00504 -0.02503 8 1PX 0.04383 -0.03537 -0.00530 0.11817 -0.23173 9 1PY 0.33662 -0.07432 0.28117 -0.00747 0.03088 10 1PZ 0.00835 0.26870 0.01404 0.06570 0.00279 11 5 H 1S 0.19571 -0.07695 0.16543 0.05356 -0.10153 12 6 C 1S -0.07100 0.03467 0.04224 0.00506 -0.02504 13 1PX -0.04359 -0.03520 -0.00543 -0.11819 0.23177 14 1PY 0.33645 0.07434 -0.28147 -0.00748 0.03060 15 1PZ -0.00834 0.26872 0.01409 -0.06573 -0.00292 16 7 H 1S 0.19563 0.07689 -0.16563 0.05351 -0.10160 17 8 C 1S 0.01583 -0.01660 0.09649 -0.01736 -0.03026 18 1PX 0.04418 0.01454 0.45964 0.16610 -0.29134 19 1PY -0.32313 -0.09601 -0.00668 -0.00880 0.07694 20 1PZ -0.03162 0.35508 0.04880 -0.24075 -0.11463 21 9 H 1S -0.05391 0.12935 -0.21901 -0.23888 0.13763 22 10 H 1S 0.04733 -0.25433 -0.09918 0.14022 0.15114 23 11 C 1S 0.06609 -0.01058 0.04022 -0.03225 -0.00499 24 1PX 0.09580 -0.15583 -0.00848 -0.27620 0.36252 25 1PY 0.39113 0.03116 0.28858 0.04208 -0.00636 26 1PZ -0.08588 -0.31717 -0.03479 0.39009 0.24458 27 12 H 1S -0.02936 -0.24698 -0.01081 0.29083 0.23047 28 13 H 1S -0.23257 0.09870 -0.15544 -0.01649 -0.20819 29 14 C 1S 0.06605 0.01056 -0.04029 -0.03224 -0.00498 30 1PX -0.09555 -0.15579 -0.00860 0.27623 -0.36252 31 1PY 0.39089 -0.03111 -0.28894 0.04188 -0.00600 32 1PZ 0.08582 -0.31731 -0.03484 -0.39008 -0.24455 33 15 H 1S -0.02924 0.24706 0.01074 0.29082 0.23046 34 16 H 1S -0.23246 -0.09861 0.15569 -0.01643 -0.20818 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05574 0.15171 0.15377 1 1 C 1S 0.00211 0.00034 0.00797 -0.01874 -0.11413 2 1PX -0.00695 0.01557 -0.00960 0.01722 0.23303 3 1PY 0.38141 0.00572 -0.01544 0.47185 0.17632 4 1PZ -0.03469 -0.21400 0.01013 0.06429 0.06436 5 2 H 1S -0.06531 -0.18922 0.11218 0.00750 -0.03368 6 3 H 1S 0.04347 0.13310 -0.08192 -0.01087 -0.13888 7 4 C 1S 0.00563 -0.00022 0.00091 -0.09785 0.01325 8 1PX 0.02655 -0.03983 0.04903 -0.10110 0.11269 9 1PY -0.33270 -0.00721 -0.00042 0.27058 -0.02618 10 1PZ -0.03152 0.62643 -0.68991 -0.03752 -0.00044 11 5 H 1S -0.24167 -0.00371 0.00208 -0.15887 -0.07860 12 6 C 1S -0.00561 0.00020 0.00087 -0.09781 -0.01314 13 1PX 0.02679 -0.03976 -0.04900 0.10140 0.11259 14 1PY 0.33265 0.00731 -0.00030 0.27047 0.02570 15 1PZ -0.03158 0.62642 0.68991 0.03747 -0.00050 16 7 H 1S 0.24168 0.00370 0.00210 -0.15880 0.07887 17 8 C 1S -0.00211 -0.00035 0.00798 -0.01857 0.11420 18 1PX -0.00733 0.01552 0.00959 -0.01643 0.23296 19 1PY -0.38133 -0.00575 -0.01543 0.47142 -0.17728 20 1PZ -0.03473 -0.21404 -0.01014 -0.06418 0.06445 21 9 H 1S -0.04349 -0.13313 -0.08195 -0.01066 0.13890 22 10 H 1S 0.06533 0.18925 0.11219 0.00755 0.03372 23 11 C 1S 0.01655 -0.00371 -0.02059 0.11115 0.05646 24 1PX -0.00482 0.04038 0.01803 -0.13059 0.54884 25 1PY 0.33755 -0.03805 -0.03039 0.30805 -0.19312 26 1PZ 0.04205 0.04009 0.01119 -0.08392 -0.09593 27 12 H 1S 0.03876 0.04047 0.00443 0.00862 0.00166 28 13 H 1S -0.24251 0.00113 -0.00176 0.14618 0.07990 29 14 C 1S -0.01655 0.00372 -0.02060 0.11113 -0.05667 30 1PX -0.00516 0.04039 -0.01806 0.13169 0.54877 31 1PY -0.33758 0.03805 -0.03039 0.30831 0.19218 32 1PZ 0.04193 0.04005 -0.01120 0.08392 -0.09606 33 15 H 1S -0.03873 -0.04042 0.00443 0.00864 -0.00168 34 16 H 1S 0.24250 -0.00118 -0.00176 0.14608 -0.08010 21 22 23 24 25 V V V V V Eigenvalues -- 0.16946 0.17365 0.18256 0.20904 0.21340 1 1 C 1S 0.01153 -0.25475 -0.14190 -0.01932 0.01424 2 1PX 0.04315 0.40706 0.26164 0.17417 -0.15973 3 1PY -0.43472 -0.04421 -0.12543 0.04990 -0.01446 4 1PZ -0.08179 0.14288 0.14941 -0.26700 0.38607 5 2 H 1S 0.00867 -0.10266 -0.16312 0.22819 -0.33485 6 3 H 1S -0.07352 -0.06483 0.00769 -0.28962 0.34362 7 4 C 1S 0.17027 0.16455 0.10547 -0.05485 -0.03613 8 1PX 0.17947 0.12867 0.29039 0.17651 -0.01817 9 1PY -0.22471 -0.28748 -0.15664 0.03096 0.01947 10 1PZ 0.02122 -0.02393 0.00927 0.03848 -0.08702 11 5 H 1S -0.05055 0.05797 -0.13513 -0.07804 0.02246 12 6 C 1S -0.17039 0.16438 -0.10561 0.05473 -0.03642 13 1PX 0.17976 -0.12852 0.29063 0.17655 0.01761 14 1PY 0.22484 -0.28711 0.15661 -0.03100 0.01958 15 1PZ 0.02116 0.02399 0.00919 0.03872 0.08691 16 7 H 1S 0.05043 0.05813 0.13510 0.07808 0.02228 17 8 C 1S -0.01140 -0.25462 0.14207 0.01940 0.01425 18 1PX 0.04381 -0.40685 0.26211 0.17455 0.15923 19 1PY 0.43487 -0.04349 0.12524 -0.05009 -0.01450 20 1PZ -0.08176 -0.14276 0.14952 -0.26805 -0.38544 21 9 H 1S 0.07360 -0.06475 -0.00766 0.29055 0.34287 22 10 H 1S -0.00861 -0.10260 0.16327 -0.22909 -0.33431 23 11 C 1S 0.20435 0.12858 -0.19096 -0.10861 -0.02815 24 1PX 0.07831 -0.12099 -0.18681 -0.21452 -0.07768 25 1PY 0.25398 0.23933 -0.08559 -0.21055 -0.07298 26 1PZ -0.23635 -0.11063 0.29508 -0.10286 -0.15160 27 12 H 1S 0.11200 0.03992 -0.18317 0.22340 0.18688 28 13 H 1S 0.03374 0.01098 0.09417 -0.23193 -0.12267 29 14 C 1S -0.20438 0.12859 0.19083 0.10855 -0.02844 30 1PX 0.07807 0.12116 -0.18683 -0.21409 0.07824 31 1PY -0.25401 0.23918 0.08554 0.21046 -0.07366 32 1PZ -0.23645 0.11075 0.29500 -0.10233 0.15202 33 15 H 1S -0.11201 0.03999 0.18314 -0.22284 0.18764 34 16 H 1S -0.03370 0.01091 -0.09410 0.23147 -0.12337 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12625 -0.04600 0.28324 -0.06866 0.03417 2 1PX -0.11449 -0.02582 0.01728 -0.02597 0.19921 3 1PY -0.02086 -0.04421 0.01985 0.15817 -0.03659 4 1PZ 0.08065 0.31896 0.08088 -0.14722 -0.01549 5 2 H 1S 0.03817 -0.25077 -0.25763 0.18226 -0.06305 6 3 H 1S 0.21482 0.23383 -0.16107 -0.03295 -0.16115 7 4 C 1S -0.14892 0.04737 -0.43905 -0.23764 0.07830 8 1PX -0.10285 0.01348 0.26844 -0.19605 -0.32215 9 1PY -0.15976 -0.02611 -0.01167 -0.16062 -0.32274 10 1PZ -0.02434 -0.02542 0.01016 0.01107 -0.01657 11 5 H 1S 0.28699 -0.02353 0.21006 0.36640 0.32556 12 6 C 1S -0.14894 -0.04748 0.43909 -0.23771 -0.07834 13 1PX 0.10276 0.01358 0.26839 0.19622 -0.32191 14 1PY -0.16002 0.02601 0.01144 -0.16145 0.32278 15 1PZ 0.02436 -0.02542 0.01019 -0.01104 -0.01666 16 7 H 1S 0.28715 0.02371 -0.21010 0.36705 -0.32539 17 8 C 1S -0.12632 0.04593 -0.28345 -0.06881 -0.03504 18 1PX 0.11443 -0.02564 0.01742 0.02592 0.19966 19 1PY -0.02100 0.04429 -0.01989 0.15811 0.03648 20 1PZ -0.08079 0.31893 0.08083 0.14712 -0.01509 21 9 H 1S 0.21490 -0.23370 0.16132 -0.03297 0.16172 22 10 H 1S 0.03811 0.25079 0.25774 0.18220 0.06404 23 11 C 1S -0.12862 -0.01849 0.05146 0.03211 0.14548 24 1PX 0.14956 -0.07365 -0.01644 -0.13680 -0.04016 25 1PY 0.21201 -0.23737 0.08455 -0.07554 -0.14675 26 1PZ 0.18880 -0.25284 -0.02701 -0.23810 0.06344 27 12 H 1S -0.12426 0.26854 -0.01026 0.19532 -0.14802 28 13 H 1S 0.37429 -0.27139 0.00182 -0.19424 -0.19198 29 14 C 1S -0.12864 0.01844 -0.05144 0.03214 -0.14550 30 1PX -0.14944 -0.07339 -0.01644 0.13682 -0.03980 31 1PY 0.21215 0.23749 -0.08454 -0.07605 0.14675 32 1PZ -0.18877 -0.25260 -0.02693 0.23813 0.06393 33 15 H 1S -0.12429 -0.26836 0.01034 0.19536 0.14840 34 16 H 1S 0.37432 0.27133 -0.00190 -0.19454 0.19176 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S 0.37880 0.10751 0.07023 0.30951 2 1PX 0.18831 -0.06608 0.03330 0.17662 3 1PY 0.04350 -0.05299 -0.08492 0.02540 4 1PZ 0.09196 -0.01170 -0.09180 0.05251 5 2 H 1S -0.34377 -0.04476 -0.00533 -0.25735 6 3 H 1S -0.30999 -0.03043 -0.10584 -0.25784 7 4 C 1S -0.14776 0.06201 0.04978 0.23651 8 1PX -0.14499 0.09719 0.04308 -0.23007 9 1PY -0.02967 0.23156 0.03669 0.20116 10 1PZ -0.02339 0.01035 0.02338 -0.01840 11 5 H 1S 0.18973 -0.24443 -0.07380 -0.18801 12 6 C 1S -0.14764 -0.06189 0.04995 -0.23636 13 1PX 0.14457 0.09692 -0.04277 -0.23034 14 1PY -0.02906 -0.23154 0.03665 -0.20088 15 1PZ 0.02336 0.01038 -0.02334 -0.01839 16 7 H 1S 0.18893 0.24423 -0.07373 0.18779 17 8 C 1S 0.37869 -0.10751 0.07036 -0.30929 18 1PX -0.18792 -0.06603 -0.03358 0.17648 19 1PY 0.04380 0.05305 -0.08486 -0.02571 20 1PZ -0.09190 -0.01179 0.09171 0.05247 21 9 H 1S -0.30968 0.03049 -0.10599 0.25764 22 10 H 1S -0.34355 0.04469 -0.00553 0.25714 23 11 C 1S -0.00600 0.38478 -0.36141 -0.11625 24 1PX 0.05943 -0.00732 0.12255 -0.05366 25 1PY -0.01843 -0.10891 0.09224 0.10925 26 1PZ 0.08647 0.07683 -0.25037 -0.03900 27 12 H 1S -0.05753 -0.31223 0.41635 0.10834 28 13 H 1S 0.04457 -0.29743 0.25470 0.10314 29 14 C 1S -0.00636 -0.38450 -0.36178 0.11598 30 1PX -0.05953 -0.00718 -0.12242 -0.05390 31 1PY -0.01804 0.10883 0.09238 -0.10912 32 1PZ -0.08638 0.07658 0.25049 -0.03896 33 15 H 1S -0.05722 0.31184 0.41667 -0.10813 34 16 H 1S 0.04503 0.29728 0.25495 -0.10289 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04521 1.05375 3 1PY -0.00931 0.00676 0.98993 4 1PZ 0.01069 -0.02106 -0.01995 1.13075 5 2 H 1S 0.50232 0.25341 -0.10194 0.79642 0.86093 6 3 H 1S 0.50842 0.66947 0.08135 -0.50336 0.02183 7 4 C 1S 0.23081 -0.28211 0.39334 -0.03101 -0.00015 8 1PX 0.21595 -0.15569 0.34591 -0.03052 -0.00175 9 1PY -0.37405 0.38470 -0.46693 0.04579 0.00215 10 1PZ 0.01543 -0.02509 0.02622 0.14615 0.04107 11 5 H 1S -0.02031 0.01852 -0.02250 0.00532 0.00900 12 6 C 1S 0.00064 0.00968 -0.00127 -0.00112 0.01567 13 1PX -0.00822 0.02024 -0.02485 0.00459 0.02777 14 1PY 0.00951 0.00432 0.01303 -0.00015 0.00025 15 1PZ -0.00395 0.01090 0.00427 -0.07085 -0.10745 16 7 H 1S 0.04600 -0.05105 0.06772 -0.00578 -0.00384 17 8 C 1S -0.01992 0.02067 -0.00823 0.00414 0.00073 18 1PX -0.02067 0.02054 -0.00838 0.00451 0.00045 19 1PY -0.00822 0.00834 -0.02739 -0.00056 0.00325 20 1PZ -0.00414 0.00451 0.00056 0.00469 0.00865 21 9 H 1S 0.00648 -0.00512 -0.00095 0.00316 0.01106 22 10 H 1S 0.00073 -0.00044 0.00325 -0.00865 -0.01258 23 11 C 1S -0.00373 0.00568 0.00298 -0.00952 -0.00163 24 1PX -0.00563 0.01581 0.01825 -0.00455 -0.00452 25 1PY -0.00607 -0.00741 0.01371 0.01158 0.00537 26 1PZ -0.01209 -0.00723 0.00463 0.00091 -0.00141 27 12 H 1S -0.00903 0.00387 0.01296 0.00689 0.01040 28 13 H 1S 0.03534 -0.03330 -0.05109 -0.01383 0.00233 29 14 C 1S 0.20018 -0.24400 -0.34568 -0.11802 0.00229 30 1PX 0.21044 -0.13449 -0.33490 -0.12137 -0.00766 31 1PY 0.36580 -0.36026 -0.45870 -0.18557 -0.00109 32 1PZ 0.12930 -0.12697 -0.19247 0.00710 -0.00844 33 15 H 1S 0.00031 0.00097 0.00636 0.00802 0.06112 34 16 H 1S -0.01011 0.01047 0.00310 0.00170 -0.01437 6 7 8 9 10 6 3 H 1S 0.86747 7 4 C 1S -0.00585 1.10973 8 1PX 0.00457 0.04118 0.99961 9 1PY 0.00487 0.04517 0.03501 1.02895 10 1PZ -0.02941 0.00065 0.00119 0.00289 1.01836 11 5 H 1S -0.00880 0.56868 0.41816 0.68283 0.02987 12 6 C 1S 0.02910 0.32664 -0.50997 -0.02031 -0.03222 13 1PX 0.03374 0.50995 -0.59500 -0.00814 -0.10608 14 1PY 0.00071 -0.02072 0.00870 0.13178 0.00142 15 1PZ 0.08178 0.03219 -0.10611 -0.00124 0.96766 16 7 H 1S -0.00801 -0.01954 0.01720 0.00671 0.00174 17 8 C 1S 0.00648 0.00064 0.00822 0.00950 0.00395 18 1PX 0.00512 -0.00968 0.02026 -0.00431 0.01090 19 1PY -0.00095 -0.00126 0.02484 0.01301 -0.00428 20 1PZ -0.00316 0.00112 0.00459 0.00013 -0.07086 21 9 H 1S -0.00071 0.02910 -0.03373 0.00072 -0.08180 22 10 H 1S 0.01106 0.01568 -0.02779 0.00029 0.10746 23 11 C 1S 0.03356 -0.02269 0.00740 0.01464 -0.01531 24 1PX 0.05798 -0.00672 -0.02198 0.01604 0.01369 25 1PY -0.00134 -0.01596 0.01602 0.00093 -0.01877 26 1PZ -0.01730 0.01129 -0.00228 -0.01015 0.00684 27 12 H 1S 0.00579 0.00057 -0.00332 -0.00144 0.00952 28 13 H 1S -0.01137 0.00967 -0.00076 -0.00545 0.00491 29 14 C 1S -0.00942 -0.00005 0.00431 0.00578 -0.00312 30 1PX 0.00298 0.00662 0.01039 0.01065 0.00756 31 1PY -0.00845 -0.00628 -0.01222 0.01734 -0.00777 32 1PZ -0.00448 0.00628 0.00396 0.00013 -0.00845 33 15 H 1S -0.01281 -0.00163 -0.00381 0.00193 0.00794 34 16 H 1S 0.00499 0.03628 0.02944 -0.04843 -0.00416 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S -0.01954 1.10973 13 1PX -0.01719 -0.04114 0.99955 14 1PY 0.00673 0.04521 -0.03499 1.02901 15 1PZ -0.00173 -0.00067 0.00120 -0.00289 1.01835 16 7 H 1S -0.01712 0.56866 -0.41761 0.68318 -0.02992 17 8 C 1S 0.04600 0.23082 -0.21626 -0.37388 -0.01537 18 1PX 0.05111 0.28250 -0.15634 -0.38503 -0.02506 19 1PY 0.06766 0.39308 -0.34615 -0.46626 -0.02611 20 1PZ 0.00577 0.03093 -0.03050 -0.04566 0.14618 21 9 H 1S -0.00801 -0.00585 -0.00457 0.00488 0.02942 22 10 H 1S -0.00384 -0.00014 0.00175 0.00214 -0.04108 23 11 C 1S 0.00915 -0.00005 -0.00430 0.00579 0.00312 24 1PX 0.00195 -0.00662 0.01039 -0.01064 0.00757 25 1PY 0.00383 -0.00627 0.01222 0.01735 0.00775 26 1PZ -0.00498 -0.00628 0.00396 -0.00013 -0.00845 27 12 H 1S -0.00045 -0.00162 0.00380 0.00191 -0.00795 28 13 H 1S 0.00894 0.03628 -0.02948 -0.04841 0.00417 29 14 C 1S 0.03287 -0.02270 -0.00739 0.01465 0.01532 30 1PX 0.03023 0.00671 -0.02201 -0.01603 0.01371 31 1PY 0.05192 -0.01596 -0.01600 0.00095 0.01878 32 1PZ 0.01597 -0.01130 -0.00227 0.01015 0.00684 33 15 H 1S 0.00236 0.00057 0.00332 -0.00145 -0.00953 34 16 H 1S -0.01101 0.00967 0.00075 -0.00545 -0.00492 16 17 18 19 20 16 7 H 1S 0.86797 17 8 C 1S -0.02031 1.08176 18 1PX -0.01854 -0.04522 1.05373 19 1PY -0.02248 -0.00927 -0.00681 0.98994 20 1PZ -0.00531 -0.01067 -0.02102 0.01997 1.13077 21 9 H 1S -0.00880 0.50841 -0.66930 0.08201 0.50348 22 10 H 1S 0.00899 0.50229 -0.25370 -0.10170 -0.79637 23 11 C 1S 0.03288 0.20020 0.24369 -0.34593 0.11797 24 1PX -0.03019 -0.21013 -0.13387 0.33464 -0.12116 25 1PY 0.05195 0.36603 0.35997 -0.45937 0.18560 26 1PZ -0.01596 -0.12922 -0.12671 0.19247 0.00718 27 12 H 1S 0.00235 0.00030 -0.00098 0.00636 -0.00802 28 13 H 1S -0.01101 -0.01011 -0.01047 0.00312 -0.00170 29 14 C 1S 0.00915 -0.00373 -0.00567 0.00298 0.00952 30 1PX -0.00195 0.00562 0.01579 -0.01825 -0.00456 31 1PY 0.00383 -0.00608 0.00742 0.01372 -0.01158 32 1PZ 0.00498 0.01209 -0.00723 -0.00462 0.00091 33 15 H 1S -0.00045 -0.00902 -0.00386 0.01297 -0.00689 34 16 H 1S 0.00894 0.03534 0.03325 -0.05111 0.01383 21 22 23 24 25 21 9 H 1S 0.86747 22 10 H 1S 0.02184 0.86093 23 11 C 1S -0.00942 0.00229 1.08548 24 1PX -0.00297 0.00766 -0.01504 1.00762 25 1PY -0.00846 -0.00110 -0.03552 0.03968 1.03959 26 1PZ 0.00448 0.00844 0.02750 0.02916 0.03517 27 12 H 1S -0.01282 0.06112 0.50640 0.07862 0.00696 28 13 H 1S 0.00500 -0.01439 0.51236 -0.41691 -0.68737 29 14 C 1S 0.03356 -0.00162 0.20061 0.40141 0.01644 30 1PX -0.05799 0.00451 -0.40138 -0.60095 -0.00774 31 1PY -0.00130 0.00536 0.01673 0.00824 0.08800 32 1PZ 0.01730 0.00142 0.18189 0.31599 0.00242 33 15 H 1S 0.00579 0.01040 0.00274 -0.00588 0.00615 34 16 H 1S -0.01137 0.00233 -0.00979 -0.00538 -0.00662 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S 0.84298 0.86755 28 13 H 1S -0.25522 0.01559 0.87796 29 14 C 1S -0.18188 0.00274 -0.00979 1.08549 30 1PX 0.31596 0.00588 0.00537 0.01501 1.00754 31 1PY -0.00264 0.00614 -0.00663 -0.03553 -0.03967 32 1PZ -0.06748 -0.00809 -0.00638 -0.02752 0.02912 33 15 H 1S 0.00808 0.06392 -0.00651 0.50641 -0.07864 34 16 H 1S 0.00638 -0.00651 -0.00376 0.51237 0.41635 31 32 33 34 31 1PY 1.03968 32 1PZ -0.03520 1.11256 33 15 H 1S 0.00725 -0.84297 0.86755 34 16 H 1S -0.68778 0.25503 0.01558 0.87797 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.00000 1.05375 3 1PY 0.00000 0.00000 0.98993 4 1PZ 0.00000 0.00000 0.00000 1.13075 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86093 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86747 7 4 C 1S 0.00000 1.10973 8 1PX 0.00000 0.00000 0.99961 9 1PY 0.00000 0.00000 0.00000 1.02895 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S 0.00000 1.10973 13 1PX 0.00000 0.00000 0.99955 14 1PY 0.00000 0.00000 0.00000 1.02901 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01835 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86797 17 8 C 1S 0.00000 1.08176 18 1PX 0.00000 0.00000 1.05373 19 1PY 0.00000 0.00000 0.00000 0.98994 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13077 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86747 22 10 H 1S 0.00000 0.86093 23 11 C 1S 0.00000 0.00000 1.08548 24 1PX 0.00000 0.00000 0.00000 1.00762 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03959 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S 0.00000 0.86755 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08549 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00754 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03968 32 1PZ 0.00000 1.11256 33 15 H 1S 0.00000 0.00000 0.86755 34 16 H 1S 0.00000 0.00000 0.00000 0.87797 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05375 3 1PY 0.98993 4 1PZ 1.13075 5 2 H 1S 0.86093 6 3 H 1S 0.86747 7 4 C 1S 1.10973 8 1PX 0.99961 9 1PY 1.02895 10 1PZ 1.01836 11 5 H 1S 0.86797 12 6 C 1S 1.10973 13 1PX 0.99955 14 1PY 1.02901 15 1PZ 1.01835 16 7 H 1S 0.86797 17 8 C 1S 1.08176 18 1PX 1.05373 19 1PY 0.98994 20 1PZ 1.13077 21 9 H 1S 0.86747 22 10 H 1S 0.86093 23 11 C 1S 1.08548 24 1PX 1.00762 25 1PY 1.03959 26 1PZ 1.11258 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08549 30 1PX 1.00754 31 1PY 1.03968 32 1PZ 1.11256 33 15 H 1S 0.86755 34 16 H 1S 0.87797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256197 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860930 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867474 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156647 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867971 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156643 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867974 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256196 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867468 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860931 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245269 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867555 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877964 0.000000 0.000000 0.000000 14 C 0.000000 4.245265 0.000000 0.000000 15 H 0.000000 0.000000 0.867549 0.000000 16 H 0.000000 0.000000 0.000000 0.877966 Mulliken charges: 1 1 C -0.256197 2 H 0.139070 3 H 0.132526 4 C -0.156647 5 H 0.132029 6 C -0.156643 7 H 0.132026 8 C -0.256196 9 H 0.132532 10 H 0.139069 11 C -0.245269 12 H 0.132445 13 H 0.122036 14 C -0.245265 15 H 0.132451 16 H 0.122034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015399 4 C -0.024618 6 C -0.024617 8 C 0.015404 11 C 0.009213 14 C 0.009219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.3720 Z= 0.0000 Tot= 0.3720 N-N= 1.464430970158D+02 E-N=-2.509609984056D+02 KE=-2.116779173415D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074209 -1.102646 2 O -0.949923 -0.977654 3 O -0.943729 -0.961586 4 O -0.789544 -0.799999 5 O -0.765554 -0.783389 6 O -0.643702 -0.666787 7 O -0.613952 -0.609355 8 O -0.552620 -0.577830 9 O -0.528761 -0.535128 10 O -0.508127 -0.473765 11 O -0.486575 -0.479535 12 O -0.478261 -0.493989 13 O -0.472677 -0.473727 14 O -0.418437 -0.440404 15 O -0.411931 -0.427094 16 O -0.401292 -0.410107 17 O -0.345594 -0.370902 18 V 0.055737 -0.251854 19 V 0.151713 -0.185177 20 V 0.153767 -0.180230 21 V 0.169459 -0.180529 22 V 0.173654 -0.189192 23 V 0.182564 -0.194484 24 V 0.209045 -0.223853 25 V 0.213399 -0.229217 26 V 0.218688 -0.234945 27 V 0.224109 -0.217977 28 V 0.228370 -0.225529 29 V 0.233953 -0.211889 30 V 0.237617 -0.187474 31 V 0.239422 -0.235691 32 V 0.241698 -0.235112 33 V 0.244134 -0.229704 34 V 0.246819 -0.202485 Total kinetic energy from orbitals=-2.116779173415D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C6H10|YRT13|17-Oct-2017|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,1.4878052374,-0.0139582601,0.2060091 023|H,1.8036895044,-0.2260439736,1.2493020313|H,2.4225033471,0.1058874 809,-0.3764845364|C,0.7060017704,1.2671116725,0.1935021499|H,1.3006353 104,2.1688575051,0.3279244006|C,-0.6221618132,1.3173883254,0.048847968 5|H,-1.1619014842,2.262669077,0.0524374396|C,-1.4783411881,0.100918565 1,-0.1500876136|H,-2.4067846134,0.1881411885,0.4480411839|H,-1.8018669 747,0.065227069,-1.2118537872|C,-0.7463572295,-1.2002770356,0.21571881 13|H,-0.7126055881,-1.3092351731,1.3168825552|H,-1.307930784,-2.071843 6443,-0.1656859115|C,0.6817307475,-1.200697787,-0.3459918128|H,0.64641 38308,-1.1423743207,-1.4509470526|H,1.1891638472,-2.1509143591,-0.1009 421485||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=5.731e-0 09|RMSF=1.148e-005|Dipole=-0.004434,-0.1458713,-0.0108987|PG=C01 [X(C6 H10)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 17:10:46 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4878052374,-0.0139582601,0.2060091023 H,0,1.8036895044,-0.2260439736,1.2493020313 H,0,2.4225033471,0.1058874809,-0.3764845364 C,0,0.7060017704,1.2671116725,0.1935021499 H,0,1.3006353104,2.1688575051,0.3279244006 C,0,-0.6221618132,1.3173883254,0.0488479685 H,0,-1.1619014842,2.262669077,0.0524374396 C,0,-1.4783411881,0.1009185651,-0.1500876136 H,0,-2.4067846134,0.1881411885,0.4480411839 H,0,-1.8018669747,0.065227069,-1.2118537872 C,0,-0.7463572295,-1.2002770356,0.2157188113 H,0,-0.7126055881,-1.3092351731,1.3168825552 H,0,-1.307930784,-2.0718436443,-0.1656859115 C,0,0.6817307475,-1.200697787,-0.3459918128 H,0,0.6464138308,-1.1423743207,-1.4509470526 H,0,1.1891638472,-2.1509143591,-0.1009421485 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1078 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5008 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.337 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5008 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1105 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5371 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9401 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6036 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.8216 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0462 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.7028 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 112.5094 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 114.9313 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.4002 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.6619 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.6602 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 123.4072 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 114.9261 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 110.042 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 108.601 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 112.5152 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9364 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.709 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.8193 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.5452 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.0971 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 110.8719 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3351 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6143 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.2712 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 110.8761 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.541 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 110.0921 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6113 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 110.2728 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3416 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 73.2508 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -105.827 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -42.2983 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 138.6239 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -164.9608 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 15.9615 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 76.8514 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -162.0485 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -45.45 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -167.0982 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -45.998 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 70.6004 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -44.2428 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 76.8573 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -166.5442 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.4667 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -1.5065 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.4492 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.476 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 138.6141 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -105.845 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 15.9426 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -42.2993 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 73.2415 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -164.9709 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 76.8822 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -166.5218 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -44.2218 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -45.9764 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 70.6196 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -167.0804 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -162.0245 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -45.4286 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 76.8714 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 59.3306 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -61.7282 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -178.4734 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -61.7327 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 177.2086 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 60.4634 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -178.4709 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 60.4704 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -56.2748 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487805 -0.013958 0.206009 2 1 0 1.803690 -0.226044 1.249302 3 1 0 2.422503 0.105887 -0.376485 4 6 0 0.706002 1.267112 0.193502 5 1 0 1.300635 2.168858 0.327924 6 6 0 -0.622162 1.317388 0.048848 7 1 0 -1.161901 2.262669 0.052437 8 6 0 -1.478341 0.100919 -0.150088 9 1 0 -2.406785 0.188141 0.448041 10 1 0 -1.801867 0.065227 -1.211854 11 6 0 -0.746357 -1.200277 0.215719 12 1 0 -0.712606 -1.309235 1.316883 13 1 0 -1.307931 -2.071844 -0.165686 14 6 0 0.681731 -1.200698 -0.345992 15 1 0 0.646414 -1.142374 -1.450947 16 1 0 1.189164 -2.150914 -0.100942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110506 0.000000 3 H 1.107846 1.770958 0.000000 4 C 1.500838 2.132873 2.149350 0.000000 5 H 2.194215 2.614872 2.451658 1.088487 0.000000 6 C 2.499829 3.115771 3.304335 1.336963 2.121328 7 H 3.496793 4.052272 4.205192 2.121343 2.479674 8 C 2.989653 3.582865 3.907412 2.499883 3.496795 9 H 3.907333 4.306003 4.899860 3.304301 4.205072 10 H 3.583092 4.375176 4.306367 3.115920 4.052369 11 C 2.529610 2.918932 3.478282 2.863188 3.943835 12 H 2.784527 2.740367 3.833924 3.148332 4.138636 13 H 3.491302 3.884758 4.324707 3.915809 5.003180 14 C 1.537144 2.180299 2.176783 2.526208 3.491577 15 H 2.174113 3.077384 2.422214 2.917771 3.815317 16 H 2.179447 2.430211 2.586543 3.464541 4.342440 6 7 8 9 10 6 C 0.000000 7 H 1.088525 0.000000 8 C 1.500806 2.194155 0.000000 9 H 2.149287 2.451510 1.107869 0.000000 10 H 2.132834 2.614716 1.110536 1.770956 0.000000 11 C 2.526244 3.491609 1.537116 2.176855 2.180267 12 H 2.918089 3.815650 2.174140 2.422244 3.077360 13 H 3.464563 4.342454 2.179490 2.586827 2.430126 14 C 2.863004 3.943683 2.529525 3.478260 2.918996 15 H 3.147873 4.138175 2.784348 3.833856 2.740355 16 H 3.915669 5.003074 3.491239 4.324744 3.884800 11 12 13 14 15 11 C 0.000000 12 H 1.107056 0.000000 13 H 1.104746 1.770309 0.000000 14 C 1.534586 2.172810 2.179486 0.000000 15 H 2.172772 3.087986 2.516997 1.107057 0.000000 16 H 2.179502 2.517018 2.499185 1.104739 1.770380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490471 0.053603 0.114543 2 1 0 1.857627 -0.070867 1.155181 3 1 0 2.394882 0.157007 -0.516860 4 6 0 0.667635 1.306780 0.043805 5 1 0 1.237879 2.233030 0.084887 6 6 0 -0.666450 1.307295 -0.043876 7 1 0 -1.235969 2.234034 -0.084982 8 6 0 -1.490405 0.054880 -0.114384 9 1 0 -2.394627 0.159228 0.517174 10 1 0 -1.857933 -0.069232 -1.154965 11 6 0 -0.701478 -1.193502 0.312071 12 1 0 -0.616909 -1.219112 1.415594 13 1 0 -1.250306 -2.107097 0.021218 14 6 0 0.700407 -1.194007 -0.312165 15 1 0 0.615758 -1.219197 -1.415693 16 1 0 1.248514 -2.108093 -0.021517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112903 4.5415927 2.5448919 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.816581226791 0.101295631028 0.216454703065 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.510405850970 -0.133919008022 2.182974993105 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.525670951761 0.296700395570 -0.976724734613 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.261648222101 2.469456378954 0.082779890402 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.339252771921 4.219814360736 0.160414064900 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.259407141036 2.470429979156 -0.082912781173 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 16 - 16 -2.335642652435 4.221713232429 -0.160592812809 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 C8 Shell 8 SP 6 bf 17 - 20 -2.816456516642 0.103708291380 -0.216154962709 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 H9 Shell 9 S 6 bf 21 - 21 -4.525189734414 0.300897608794 0.977317235387 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.510985202148 -0.130829147639 -2.182568315892 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -1.325602183869 -2.255391060831 0.589727953458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -1.165789330723 -2.303788743397 2.675085692841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.362735597745 -3.981835584167 0.040095977751 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 1.323578235281 -2.256346922105 -0.589906157038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 1.163613213987 -2.303948237557 -2.675272574557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.359348673078 -3.983718662241 -0.040661402141 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4430970158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Cyclohexene_FinalOpt.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=895192. 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) = -0.618505168154E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07421 -0.94992 -0.94373 -0.78954 -0.76555 Alpha occ. eigenvalues -- -0.64370 -0.61395 -0.55262 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47268 -0.41844 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07421 -0.94992 -0.94373 -0.78954 -0.76555 1 1 C 1S 0.35175 0.47039 0.01422 0.37328 -0.06245 2 1PX -0.09829 0.01246 -0.01786 0.14534 -0.01438 3 1PY -0.01016 0.00216 0.18625 0.02889 -0.26154 4 1PZ -0.01707 -0.01385 0.01430 0.02721 -0.08793 5 2 H 1S 0.13933 0.20669 -0.00157 0.20593 -0.06225 6 3 H 1S 0.12826 0.22266 0.00399 0.22805 -0.01984 7 4 C 1S 0.33875 0.20521 0.45362 -0.18047 -0.25640 8 1PX -0.06334 0.16355 -0.13824 0.22750 -0.18876 9 1PY -0.09559 -0.08128 0.05790 -0.17480 -0.01214 10 1PZ -0.00416 0.00985 -0.00667 0.01885 -0.04219 11 5 H 1S 0.10637 0.10342 0.19803 -0.09731 -0.18340 12 6 C 1S 0.33876 -0.20492 0.45375 -0.18032 0.25646 13 1PX 0.06325 0.16373 0.13818 -0.22775 -0.18866 14 1PY -0.09565 0.08118 0.05775 -0.17461 0.01236 15 1PZ 0.00417 0.00984 0.00667 -0.01883 -0.04217 16 7 H 1S 0.10637 -0.10330 0.19809 -0.09721 0.18343 17 8 C 1S 0.35176 -0.47039 0.01452 0.37328 0.06225 18 1PX 0.09828 0.01247 0.01800 -0.14532 -0.01407 19 1PY -0.01024 -0.00206 0.18626 0.02916 0.26156 20 1PZ 0.01704 -0.01384 -0.01429 -0.02721 -0.08790 21 9 H 1S 0.12826 -0.22265 0.00414 0.22805 0.01973 22 10 H 1S 0.13933 -0.20670 -0.00144 0.20593 0.06213 23 11 C 1S 0.37252 -0.22654 -0.36339 -0.20716 -0.36617 24 1PX 0.04605 0.15026 -0.06396 -0.15548 0.16487 25 1PY 0.07605 -0.07425 0.06417 0.15991 0.05104 26 1PZ -0.04222 0.00838 0.02668 -0.00497 -0.11795 27 12 H 1S 0.15402 -0.08950 -0.15301 -0.10283 -0.22759 28 13 H 1S 0.13758 -0.11155 -0.18048 -0.12508 -0.22123 29 14 C 1S 0.37253 0.22632 -0.36350 -0.20699 0.36628 30 1PX -0.04598 0.15037 0.06392 0.15570 0.16473 31 1PY 0.07608 0.07415 0.06408 0.15975 -0.05124 32 1PZ 0.04222 0.00838 -0.02668 0.00496 -0.11795 33 15 H 1S 0.15404 0.08941 -0.15305 -0.10273 0.22763 34 16 H 1S 0.13758 0.11145 -0.18054 -0.12496 0.22130 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61395 -0.55262 -0.52876 -0.50813 1 1 C 1S 0.16406 0.00409 -0.11728 0.00855 0.02497 2 1PX 0.11764 0.31391 -0.20634 -0.04363 0.11075 3 1PY -0.16426 -0.00038 -0.06482 0.06016 -0.30174 4 1PZ 0.19090 0.01219 0.25300 0.44375 0.10571 5 2 H 1S 0.22966 0.08165 0.06682 0.28352 0.13589 6 3 H 1S 0.05869 0.16975 -0.28160 -0.20091 0.01260 7 4 C 1S -0.25453 0.01577 0.14197 0.00070 -0.00381 8 1PX -0.17422 0.18395 0.06972 0.06659 -0.46466 9 1PY -0.09988 0.36171 0.11026 -0.01700 0.04214 10 1PZ 0.06539 0.01092 0.15665 0.08706 -0.01311 11 5 H 1S -0.23657 0.27345 0.17101 0.01770 -0.16176 12 6 C 1S 0.25455 0.01572 -0.14199 0.00064 -0.00383 13 1PX -0.17409 -0.18364 0.06963 -0.06657 0.46470 14 1PY 0.10009 0.36183 -0.11029 -0.01703 0.04179 15 1PZ 0.06539 -0.01096 0.15670 -0.08696 0.01304 16 7 H 1S 0.23659 0.27340 -0.17101 0.01760 -0.16175 17 8 C 1S -0.16408 0.00411 0.11728 0.00859 0.02500 18 1PX 0.11778 -0.31395 -0.20622 0.04357 -0.11115 19 1PY 0.16415 -0.00006 0.06499 0.06013 -0.30166 20 1PZ 0.19084 -0.01221 0.25323 -0.44359 -0.10573 21 9 H 1S -0.05868 0.16976 0.28167 -0.20079 0.01265 22 10 H 1S -0.22964 0.08173 -0.06694 0.28343 0.13595 23 11 C 1S 0.13323 0.01383 -0.12670 -0.00860 -0.04564 24 1PX 0.06075 -0.12904 0.14908 0.20578 -0.30960 25 1PY -0.05478 -0.26602 0.16443 -0.14208 -0.02808 26 1PZ 0.29148 0.03627 0.23902 -0.26226 -0.05530 27 12 H 1S 0.25366 0.03054 0.11175 -0.17192 -0.07825 28 13 H 1S 0.02320 0.19009 -0.25647 0.05754 0.11945 29 14 C 1S -0.13322 0.01387 0.12673 -0.00854 -0.04561 30 1PX 0.06079 0.12885 0.14894 -0.20588 0.30960 31 1PY 0.05458 -0.26613 -0.16449 -0.14205 -0.02839 32 1PZ 0.29150 -0.03631 0.23891 0.26222 0.05534 33 15 H 1S -0.25366 0.03053 -0.11170 -0.17189 -0.07828 34 16 H 1S -0.02315 0.19014 0.25640 0.05761 0.11951 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47268 -0.41844 -0.41193 1 1 C 1S 0.01577 0.01659 -0.09649 -0.01738 -0.03028 2 1PX -0.04402 0.01469 0.45970 -0.16607 0.29144 3 1PY -0.32304 0.09608 0.00651 -0.00867 0.07662 4 1PZ 0.03178 0.35500 0.04877 0.24077 0.11465 5 2 H 1S 0.04753 0.25430 0.09906 0.14028 0.15111 6 3 H 1S -0.05371 -0.12924 0.21912 -0.23886 0.13766 7 4 C 1S -0.07108 -0.03467 -0.04216 0.00504 -0.02503 8 1PX 0.04383 -0.03537 -0.00530 0.11817 -0.23173 9 1PY 0.33662 -0.07432 0.28117 -0.00747 0.03088 10 1PZ 0.00835 0.26870 0.01404 0.06570 0.00279 11 5 H 1S 0.19571 -0.07695 0.16543 0.05356 -0.10153 12 6 C 1S -0.07100 0.03467 0.04224 0.00506 -0.02504 13 1PX -0.04359 -0.03520 -0.00543 -0.11819 0.23177 14 1PY 0.33645 0.07434 -0.28147 -0.00748 0.03060 15 1PZ -0.00834 0.26872 0.01409 -0.06573 -0.00292 16 7 H 1S 0.19563 0.07689 -0.16563 0.05351 -0.10160 17 8 C 1S 0.01583 -0.01660 0.09649 -0.01736 -0.03026 18 1PX 0.04418 0.01454 0.45964 0.16610 -0.29134 19 1PY -0.32313 -0.09601 -0.00668 -0.00880 0.07694 20 1PZ -0.03162 0.35508 0.04880 -0.24075 -0.11463 21 9 H 1S -0.05391 0.12935 -0.21901 -0.23888 0.13763 22 10 H 1S 0.04733 -0.25433 -0.09918 0.14022 0.15114 23 11 C 1S 0.06609 -0.01058 0.04022 -0.03225 -0.00499 24 1PX 0.09580 -0.15583 -0.00848 -0.27620 0.36252 25 1PY 0.39113 0.03116 0.28858 0.04208 -0.00636 26 1PZ -0.08588 -0.31717 -0.03479 0.39009 0.24458 27 12 H 1S -0.02936 -0.24698 -0.01081 0.29083 0.23047 28 13 H 1S -0.23257 0.09870 -0.15544 -0.01649 -0.20819 29 14 C 1S 0.06605 0.01056 -0.04029 -0.03224 -0.00498 30 1PX -0.09555 -0.15579 -0.00860 0.27623 -0.36252 31 1PY 0.39089 -0.03111 -0.28894 0.04188 -0.00600 32 1PZ 0.08582 -0.31731 -0.03484 -0.39008 -0.24455 33 15 H 1S -0.02924 0.24706 0.01074 0.29082 0.23046 34 16 H 1S -0.23246 -0.09861 0.15569 -0.01643 -0.20818 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05574 0.15171 0.15377 1 1 C 1S 0.00211 0.00034 0.00797 -0.01874 -0.11413 2 1PX -0.00695 0.01557 -0.00960 0.01722 0.23303 3 1PY 0.38141 0.00572 -0.01544 0.47185 0.17632 4 1PZ -0.03469 -0.21400 0.01013 0.06429 0.06436 5 2 H 1S -0.06531 -0.18922 0.11218 0.00751 -0.03368 6 3 H 1S 0.04347 0.13310 -0.08192 -0.01087 -0.13888 7 4 C 1S 0.00563 -0.00022 0.00091 -0.09785 0.01325 8 1PX 0.02655 -0.03983 0.04903 -0.10110 0.11269 9 1PY -0.33270 -0.00721 -0.00042 0.27058 -0.02618 10 1PZ -0.03152 0.62643 -0.68991 -0.03752 -0.00044 11 5 H 1S -0.24167 -0.00371 0.00208 -0.15887 -0.07860 12 6 C 1S -0.00561 0.00020 0.00087 -0.09781 -0.01314 13 1PX 0.02679 -0.03976 -0.04900 0.10140 0.11259 14 1PY 0.33265 0.00731 -0.00030 0.27047 0.02570 15 1PZ -0.03158 0.62642 0.68991 0.03747 -0.00050 16 7 H 1S 0.24168 0.00370 0.00210 -0.15880 0.07887 17 8 C 1S -0.00211 -0.00035 0.00798 -0.01857 0.11420 18 1PX -0.00733 0.01552 0.00959 -0.01643 0.23296 19 1PY -0.38133 -0.00575 -0.01543 0.47142 -0.17728 20 1PZ -0.03473 -0.21404 -0.01014 -0.06418 0.06445 21 9 H 1S -0.04349 -0.13313 -0.08195 -0.01066 0.13890 22 10 H 1S 0.06533 0.18925 0.11219 0.00755 0.03372 23 11 C 1S 0.01655 -0.00371 -0.02059 0.11115 0.05646 24 1PX -0.00482 0.04038 0.01803 -0.13059 0.54884 25 1PY 0.33755 -0.03805 -0.03039 0.30805 -0.19312 26 1PZ 0.04205 0.04009 0.01119 -0.08392 -0.09593 27 12 H 1S 0.03876 0.04047 0.00443 0.00862 0.00166 28 13 H 1S -0.24251 0.00113 -0.00176 0.14618 0.07990 29 14 C 1S -0.01655 0.00372 -0.02060 0.11113 -0.05667 30 1PX -0.00516 0.04039 -0.01806 0.13169 0.54877 31 1PY -0.33758 0.03805 -0.03039 0.30831 0.19218 32 1PZ 0.04193 0.04005 -0.01120 0.08392 -0.09606 33 15 H 1S -0.03873 -0.04042 0.00443 0.00864 -0.00168 34 16 H 1S 0.24250 -0.00118 -0.00176 0.14608 -0.08010 21 22 23 24 25 V V V V V Eigenvalues -- 0.16946 0.17365 0.18256 0.20904 0.21340 1 1 C 1S 0.01153 -0.25475 -0.14190 -0.01932 0.01424 2 1PX 0.04315 0.40706 0.26165 0.17417 -0.15973 3 1PY -0.43472 -0.04421 -0.12543 0.04990 -0.01446 4 1PZ -0.08179 0.14288 0.14941 -0.26700 0.38607 5 2 H 1S 0.00867 -0.10266 -0.16312 0.22819 -0.33485 6 3 H 1S -0.07352 -0.06483 0.00769 -0.28962 0.34362 7 4 C 1S 0.17027 0.16455 0.10547 -0.05485 -0.03613 8 1PX 0.17947 0.12867 0.29039 0.17651 -0.01817 9 1PY -0.22471 -0.28748 -0.15664 0.03096 0.01947 10 1PZ 0.02122 -0.02393 0.00927 0.03848 -0.08702 11 5 H 1S -0.05055 0.05797 -0.13513 -0.07804 0.02246 12 6 C 1S -0.17039 0.16438 -0.10561 0.05473 -0.03642 13 1PX 0.17976 -0.12852 0.29063 0.17655 0.01761 14 1PY 0.22484 -0.28711 0.15661 -0.03100 0.01958 15 1PZ 0.02116 0.02399 0.00919 0.03872 0.08691 16 7 H 1S 0.05043 0.05813 0.13510 0.07808 0.02228 17 8 C 1S -0.01140 -0.25462 0.14207 0.01940 0.01425 18 1PX 0.04381 -0.40685 0.26211 0.17455 0.15923 19 1PY 0.43487 -0.04349 0.12524 -0.05009 -0.01450 20 1PZ -0.08176 -0.14276 0.14952 -0.26805 -0.38544 21 9 H 1S 0.07360 -0.06475 -0.00766 0.29055 0.34287 22 10 H 1S -0.00861 -0.10260 0.16327 -0.22909 -0.33431 23 11 C 1S 0.20435 0.12858 -0.19096 -0.10861 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0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S 0.00000 1.10973 13 1PX 0.00000 0.00000 0.99955 14 1PY 0.00000 0.00000 0.00000 1.02901 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01835 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86797 17 8 C 1S 0.00000 1.08176 18 1PX 0.00000 0.00000 1.05373 19 1PY 0.00000 0.00000 0.00000 0.98994 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13077 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86747 22 10 H 1S 0.00000 0.86093 23 11 C 1S 0.00000 0.00000 1.08548 24 1PX 0.00000 0.00000 0.00000 1.00762 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03959 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S 0.00000 0.86755 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08549 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00754 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03968 32 1PZ 0.00000 1.11256 33 15 H 1S 0.00000 0.00000 0.86755 34 16 H 1S 0.00000 0.00000 0.00000 0.87797 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05375 3 1PY 0.98993 4 1PZ 1.13075 5 2 H 1S 0.86093 6 3 H 1S 0.86747 7 4 C 1S 1.10973 8 1PX 0.99961 9 1PY 1.02895 10 1PZ 1.01836 11 5 H 1S 0.86797 12 6 C 1S 1.10973 13 1PX 0.99955 14 1PY 1.02901 15 1PZ 1.01835 16 7 H 1S 0.86797 17 8 C 1S 1.08176 18 1PX 1.05373 19 1PY 0.98994 20 1PZ 1.13077 21 9 H 1S 0.86747 22 10 H 1S 0.86093 23 11 C 1S 1.08548 24 1PX 1.00762 25 1PY 1.03959 26 1PZ 1.11258 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08549 30 1PX 1.00754 31 1PY 1.03968 32 1PZ 1.11256 33 15 H 1S 0.86755 34 16 H 1S 0.87797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256197 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860930 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867474 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156647 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867971 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156643 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867974 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256196 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867468 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860931 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245269 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867555 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877964 0.000000 0.000000 0.000000 14 C 0.000000 4.245265 0.000000 0.000000 15 H 0.000000 0.000000 0.867549 0.000000 16 H 0.000000 0.000000 0.000000 0.877966 Mulliken charges: 1 1 C -0.256197 2 H 0.139070 3 H 0.132526 4 C -0.156647 5 H 0.132029 6 C -0.156643 7 H 0.132026 8 C -0.256196 9 H 0.132532 10 H 0.139069 11 C -0.245269 12 H 0.132445 13 H 0.122036 14 C -0.245265 15 H 0.132451 16 H 0.122034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015399 4 C -0.024618 6 C -0.024617 8 C 0.015404 11 C 0.009213 14 C 0.009219 APT charges: 1 1 C -0.292124 2 H 0.132870 3 H 0.134520 4 C -0.129151 5 H 0.139669 6 C -0.129101 7 H 0.139657 8 C -0.292139 9 H 0.134525 10 H 0.132870 11 C -0.217303 12 H 0.117549 13 H 0.113935 14 C -0.217282 15 H 0.117549 16 H 0.113928 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024734 4 C 0.010518 6 C 0.010556 8 C -0.024744 11 C 0.014180 14 C 0.014195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.3720 Z= 0.0000 Tot= 0.3720 N-N= 1.464430970158D+02 E-N=-2.509609984047D+02 KE=-2.116779173439D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074209 -1.102646 2 O -0.949923 -0.977654 3 O -0.943729 -0.961586 4 O -0.789544 -0.799999 5 O -0.765554 -0.783389 6 O -0.643702 -0.666787 7 O -0.613952 -0.609355 8 O -0.552620 -0.577830 9 O -0.528761 -0.535128 10 O -0.508127 -0.473765 11 O -0.486575 -0.479535 12 O -0.478261 -0.493989 13 O -0.472677 -0.473727 14 O -0.418437 -0.440404 15 O -0.411931 -0.427094 16 O -0.401292 -0.410107 17 O -0.345594 -0.370902 18 V 0.055737 -0.251854 19 V 0.151713 -0.185177 20 V 0.153767 -0.180230 21 V 0.169459 -0.180529 22 V 0.173654 -0.189192 23 V 0.182564 -0.194484 24 V 0.209045 -0.223853 25 V 0.213399 -0.229217 26 V 0.218688 -0.234945 27 V 0.224109 -0.217977 28 V 0.228370 -0.225529 29 V 0.233953 -0.211889 30 V 0.237617 -0.187474 31 V 0.239422 -0.235691 32 V 0.241698 -0.235112 33 V 0.244134 -0.229704 34 V 0.246819 -0.202485 Total kinetic energy from orbitals=-2.116779173439D+01 Exact polarizability: 59.566 -0.008 39.689 2.191 -0.001 28.853 Approx polarizability: 42.261 -0.006 26.399 1.780 -0.001 20.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8891 -3.7686 -2.8270 0.0076 0.0123 0.1450 Low frequencies --- 119.4182 243.6814 343.3602 Diagonal vibrational polarizability: 3.6273705 1.9679981 6.5508510 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.4182 243.6814 343.3602 Red. masses -- 1.7422 1.7377 1.8422 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8577 0.2428 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 2 1 -0.30 -0.02 0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 3 1 0.15 -0.05 0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 4 6 0.02 0.00 -0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 5 1 0.03 0.00 -0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 6 6 0.02 0.00 -0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 7 1 0.03 0.00 -0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 8 6 -0.02 0.01 0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 9 1 0.15 0.05 0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 10 1 -0.30 0.02 0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.16 11 6 0.01 -0.04 -0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 12 1 0.02 -0.21 -0.06 0.25 0.32 0.12 -0.02 -0.03 -0.02 13 1 0.01 0.00 -0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 14 6 0.01 0.04 -0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 15 1 0.02 0.21 -0.06 -0.25 0.32 -0.12 0.02 -0.03 0.02 16 1 0.01 0.00 -0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 4 5 6 A A A Frequencies -- 469.4876 480.1082 672.1747 Red. masses -- 2.7741 4.2408 1.7008 Frc consts -- 0.3603 0.5759 0.4527 IR Inten -- 7.2700 0.2506 43.4910 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 2 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 3 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 4 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 5 1 0.03 0.14 -0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 6 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 7 1 0.03 -0.14 -0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 8 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 9 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 10 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 11 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 12 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 13 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 14 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 15 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 16 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 7 8 9 A A A Frequencies -- 764.0383 806.2204 918.5705 Red. masses -- 1.3113 1.3468 2.3137 Frc consts -- 0.4510 0.5158 1.1502 IR Inten -- 31.2753 6.5405 18.5349 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 2 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.07 0.03 3 1 0.13 -0.08 0.11 -0.25 -0.02 -0.27 0.23 0.03 0.17 4 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 5 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 6 6 -0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 0.12 0.01 7 1 -0.05 0.07 0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 8 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 9 1 0.13 0.08 0.11 0.25 -0.03 0.27 0.23 -0.03 0.17 10 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 -0.01 0.07 0.03 11 6 0.01 -0.01 0.05 0.01 -0.04 -0.05 -0.09 -0.13 -0.04 12 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 13 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 14 6 0.01 0.01 0.05 -0.01 -0.04 0.05 -0.09 0.13 -0.04 15 1 -0.15 0.16 0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 16 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 10 11 12 A A A Frequencies -- 929.2227 942.4622 960.7471 Red. masses -- 1.6638 1.5033 1.9424 Frc consts -- 0.8464 0.7867 1.0564 IR Inten -- 5.9466 4.4361 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 2 1 0.05 -0.20 -0.04 0.32 0.10 -0.03 -0.02 -0.12 0.01 3 1 -0.15 0.03 -0.09 -0.22 -0.03 -0.22 0.15 0.23 0.14 4 6 -0.01 -0.05 0.06 0.02 0.01 -0.08 0.00 0.05 0.11 5 1 0.05 -0.06 -0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 6 6 0.01 -0.05 -0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 7 1 -0.05 -0.06 0.48 0.00 0.00 0.34 0.01 0.09 0.54 8 6 0.08 -0.03 -0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 9 1 0.15 0.03 0.09 -0.22 0.03 -0.22 -0.16 0.23 -0.14 10 1 -0.05 -0.20 0.04 0.32 -0.10 -0.03 0.02 -0.12 -0.01 11 6 0.07 0.10 0.03 -0.02 -0.01 -0.05 -0.07 -0.10 0.05 12 1 -0.05 -0.20 0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 13 1 0.11 0.14 -0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 14 6 -0.06 0.10 -0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 15 1 0.05 -0.20 -0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 16 1 -0.11 0.14 0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 13 14 15 A A A Frequencies -- 995.0819 1027.9577 1071.7299 Red. masses -- 1.9157 2.1205 2.0043 Frc consts -- 1.1176 1.3202 1.3564 IR Inten -- 15.7869 9.1556 0.9096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 2 1 -0.04 -0.03 -0.03 0.04 -0.17 -0.01 0.29 -0.33 -0.05 3 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 4 6 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 5 1 0.32 -0.23 0.03 0.24 0.01 -0.03 0.01 0.04 0.21 6 6 0.05 0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 7 1 0.32 0.23 0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 8 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 9 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 10 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 11 6 0.05 -0.10 0.02 0.06 0.01 -0.03 -0.02 -0.02 0.12 12 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 13 1 0.41 -0.30 0.05 0.35 -0.17 -0.09 -0.01 0.04 -0.13 14 6 0.05 0.10 0.02 -0.06 0.02 0.03 0.02 -0.02 -0.12 15 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 16 1 0.41 0.30 0.05 -0.36 -0.17 0.09 0.01 0.04 0.13 16 17 18 A A A Frequencies -- 1108.9109 1122.2633 1156.1606 Red. masses -- 1.1195 1.2308 1.1447 Frc consts -- 0.8111 0.9133 0.9015 IR Inten -- 4.2338 1.7838 0.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.04 0.03 0.05 -0.03 0.05 -0.03 2 1 0.08 -0.46 -0.05 0.09 0.17 0.04 -0.10 -0.05 -0.01 3 1 -0.03 0.35 0.02 0.02 -0.37 -0.04 -0.01 0.48 0.07 4 6 0.00 0.02 -0.05 0.01 0.00 0.01 0.03 -0.03 -0.01 5 1 -0.09 0.06 0.11 -0.14 0.10 -0.01 0.23 -0.14 0.02 6 6 0.00 -0.02 -0.05 -0.01 0.00 -0.01 0.03 0.03 -0.01 7 1 -0.09 -0.06 0.11 0.14 0.10 0.01 0.23 0.14 0.02 8 6 0.02 0.01 0.04 -0.04 0.03 -0.05 -0.03 -0.05 -0.03 9 1 -0.03 -0.35 0.02 -0.02 -0.37 0.04 -0.01 -0.48 0.07 10 1 0.08 0.46 -0.05 -0.09 0.17 -0.04 -0.10 0.05 -0.01 11 6 -0.01 0.01 0.00 0.07 -0.02 0.02 0.00 0.01 0.03 12 1 -0.26 0.18 0.02 0.27 -0.24 -0.01 0.17 -0.19 0.01 13 1 0.13 -0.07 -0.01 -0.32 0.22 -0.03 -0.28 0.16 0.02 14 6 -0.01 -0.01 0.00 -0.07 -0.02 -0.02 0.00 -0.01 0.03 15 1 -0.26 -0.18 0.02 -0.27 -0.24 0.01 0.17 0.19 0.01 16 1 0.13 0.07 -0.01 0.32 0.22 0.03 -0.28 -0.16 0.02 19 20 21 A A A Frequencies -- 1168.7964 1184.5299 1193.3441 Red. masses -- 1.2398 1.4379 1.3884 Frc consts -- 0.9978 1.1887 1.1649 IR Inten -- 0.1099 1.4591 0.1895 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 -0.01 -0.03 0.01 0.02 0.07 0.05 2 1 -0.02 0.26 0.04 0.07 0.49 0.04 0.04 0.46 0.08 3 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 -0.03 0.17 -0.01 4 6 -0.01 -0.02 0.01 0.00 0.00 0.02 0.02 -0.04 0.01 5 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 0.17 -0.11 0.01 6 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 0.04 0.01 7 1 0.34 0.20 0.03 -0.32 -0.20 0.00 0.17 0.11 0.01 8 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 0.02 -0.07 0.05 9 1 0.03 -0.01 0.04 0.01 -0.16 0.04 -0.03 -0.17 -0.01 10 1 0.02 0.26 -0.04 -0.07 0.49 -0.04 0.04 -0.46 0.08 11 6 0.05 -0.04 0.05 -0.08 0.01 0.11 -0.03 0.06 -0.06 12 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 -0.36 0.25 -0.02 13 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 0.07 -0.02 -0.04 14 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 -0.03 -0.06 -0.06 15 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 -0.36 -0.25 -0.02 16 1 -0.42 -0.23 0.07 0.03 0.04 0.04 0.07 0.02 -0.04 22 23 24 A A A Frequencies -- 1226.0038 1268.1919 1269.7579 Red. masses -- 1.0650 1.0977 1.1220 Frc consts -- 0.9431 1.0401 1.0659 IR Inten -- 0.9946 58.6954 0.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.06 0.01 -0.02 -0.07 0.00 -0.02 2 1 0.03 -0.23 -0.06 0.46 0.03 -0.18 0.45 0.04 -0.18 3 1 0.01 -0.31 -0.03 0.26 -0.04 0.41 0.25 -0.04 0.41 4 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.23 0.15 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.23 0.15 0.01 0.03 0.01 0.00 0.06 0.03 0.00 8 6 0.02 0.00 0.01 -0.06 -0.01 -0.02 0.07 0.00 0.02 9 1 -0.01 -0.31 0.03 0.26 0.04 0.41 -0.25 -0.04 -0.41 10 1 -0.03 -0.23 0.06 0.46 -0.03 -0.18 -0.45 0.04 0.18 11 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.43 0.20 0.06 0.01 0.06 0.00 0.11 0.03 0.00 13 1 -0.18 0.10 0.02 -0.01 0.03 -0.08 0.07 -0.03 -0.07 14 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.43 0.20 -0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 16 1 0.18 0.10 -0.02 -0.01 -0.03 -0.08 -0.07 -0.03 0.07 25 26 27 A A A Frequencies -- 1283.5915 1289.0269 1293.2818 Red. masses -- 2.0740 1.1009 1.2390 Frc consts -- 2.0133 1.0777 1.2209 IR Inten -- 0.0423 19.3928 8.7807 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 2 1 0.07 -0.04 -0.04 -0.07 -0.02 0.02 0.06 -0.10 -0.04 3 1 0.10 0.09 0.12 -0.04 -0.02 -0.07 0.03 -0.10 0.04 4 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 5 1 0.38 -0.26 0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 7 1 -0.38 -0.26 -0.03 0.02 0.02 0.00 -0.01 0.00 0.00 8 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 9 1 -0.10 0.09 -0.12 0.04 -0.02 0.07 0.03 0.10 0.04 10 1 -0.07 -0.04 0.04 0.07 -0.02 -0.02 0.06 0.10 -0.04 11 6 0.17 -0.08 0.00 -0.03 -0.04 0.04 0.00 0.08 -0.03 12 1 -0.33 0.24 0.05 0.27 0.41 0.01 -0.17 -0.48 -0.02 13 1 -0.09 0.10 -0.11 0.04 0.10 -0.48 0.11 -0.15 0.41 14 6 -0.17 -0.08 0.00 0.03 -0.04 -0.04 0.00 -0.08 -0.03 15 1 0.33 0.25 -0.05 -0.27 0.41 -0.01 -0.17 0.48 -0.02 16 1 0.09 0.10 0.11 -0.04 0.10 0.48 0.11 0.15 0.41 28 29 30 A A A Frequencies -- 1308.2210 1323.8313 1344.8669 Red. masses -- 1.8258 1.2997 1.7433 Frc consts -- 1.8410 1.3420 1.8577 IR Inten -- 11.6232 4.0090 25.1667 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 2 1 -0.05 -0.26 -0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 3 1 0.01 -0.21 -0.05 0.01 0.32 0.06 -0.03 -0.39 -0.09 4 6 0.01 -0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 5 1 0.05 -0.06 0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 6 6 0.01 0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 7 1 0.05 0.06 0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 8 6 0.02 -0.14 0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 9 1 0.01 0.21 -0.05 0.00 -0.32 0.06 0.03 -0.39 0.09 10 1 -0.05 0.26 -0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 11 6 -0.08 0.08 0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 12 1 0.37 0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 13 1 0.28 -0.04 -0.34 0.27 -0.15 -0.04 0.24 -0.19 0.06 14 6 -0.08 -0.08 0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 15 1 0.37 -0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 16 1 0.28 0.04 -0.34 0.27 0.15 -0.04 -0.24 -0.19 -0.06 31 32 33 A A A Frequencies -- 1354.3792 1801.1108 2663.6572 Red. masses -- 2.0051 9.2585 1.0776 Frc consts -- 2.1670 17.6958 4.5047 IR Inten -- 1.0849 0.6452 1.3114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 2 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.37 3 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.17 4 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 5 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 6 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 7 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 8 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 9 1 -0.05 0.13 -0.05 0.03 0.19 0.06 0.30 -0.03 -0.18 10 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.16 -0.05 -0.38 11 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 12 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 13 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.24 0.06 14 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 15 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.36 16 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 34 35 36 A A A Frequencies -- 2665.5747 2678.0035 2686.5428 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5223 4.5900 4.6340 IR Inten -- 26.4887 10.3674 77.7586 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 -0.01 -0.01 0.02 2 1 0.18 -0.06 0.45 -0.12 0.04 -0.29 -0.08 0.02 -0.18 3 1 -0.35 -0.03 0.22 0.28 0.03 -0.17 0.21 0.02 -0.13 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 8 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 -0.01 0.01 0.02 9 1 -0.34 0.03 0.21 -0.28 0.03 0.17 0.20 -0.02 -0.13 10 1 0.18 0.06 0.44 0.12 0.04 0.29 -0.08 -0.02 -0.17 11 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 0.02 0.03 0.04 12 1 -0.01 0.01 -0.23 0.02 -0.03 0.39 -0.02 0.03 -0.39 13 1 -0.10 -0.17 -0.04 0.18 0.30 0.08 -0.25 -0.42 -0.11 14 6 0.01 -0.01 0.02 0.01 -0.02 0.04 0.02 -0.03 0.04 15 1 -0.01 -0.01 -0.24 -0.02 -0.03 -0.39 -0.02 -0.03 -0.39 16 1 -0.10 0.17 -0.04 -0.18 0.30 -0.08 -0.25 0.42 -0.11 37 38 39 A A A Frequencies -- 2738.6396 2740.0797 2743.7191 Red. masses -- 1.0475 1.0490 1.0447 Frc consts -- 4.6286 4.6406 4.6335 IR Inten -- 57.5536 2.5432 25.3241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 2 1 0.14 -0.05 0.43 0.15 -0.06 0.46 0.01 0.00 0.04 3 1 0.40 0.05 -0.29 0.42 0.05 -0.30 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.03 -0.06 0.00 -0.06 -0.09 0.00 0.01 0.02 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.04 0.06 0.00 0.06 -0.09 0.00 -0.01 0.02 0.00 8 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 9 1 0.42 -0.05 -0.30 -0.40 0.05 0.29 0.00 0.00 0.00 10 1 0.15 0.06 0.45 -0.15 -0.06 -0.43 -0.01 0.00 -0.04 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.02 12 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 -0.46 13 1 0.05 0.09 0.03 -0.02 -0.03 -0.01 0.27 0.44 0.15 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.02 15 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 0.46 16 1 0.05 -0.09 0.03 0.02 -0.04 0.01 -0.27 0.44 -0.15 40 41 42 A A A Frequencies -- 2745.8002 2747.7294 2759.5663 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6930 4.8326 IR Inten -- 83.6143 25.4249 48.9156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 3 1 -0.04 0.00 0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 4 6 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 5 1 -0.36 -0.57 -0.02 0.11 0.17 0.01 0.37 0.59 0.03 6 6 0.03 -0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 7 1 -0.36 0.57 -0.03 0.11 -0.17 0.01 -0.37 0.59 -0.03 8 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 9 1 -0.05 0.00 0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 10 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 11 6 0.01 0.01 -0.01 0.02 0.02 -0.03 0.00 0.00 0.00 12 1 0.01 0.00 0.16 0.04 -0.01 0.51 0.00 0.00 0.02 13 1 -0.07 -0.11 -0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 14 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 15 1 0.01 0.00 0.16 0.04 0.01 0.51 0.00 0.00 -0.02 16 1 -0.07 0.11 -0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.06729 397.38068 709.16222 X 1.00000 -0.00034 0.00247 Y 0.00034 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21796 0.12214 Rotational constants (GHZ): 4.71129 4.54159 2.54489 Zero-point vibrational energy 356546.0 (Joules/Mol) 85.21655 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.82 350.60 494.02 675.49 690.77 (Kelvin) 967.11 1099.28 1159.97 1321.62 1336.94 1355.99 1382.30 1431.70 1479.00 1541.98 1595.47 1614.68 1663.46 1681.64 1704.27 1716.95 1763.94 1824.64 1826.90 1846.80 1854.62 1860.74 1882.24 1904.70 1934.96 1948.65 2591.39 3832.40 3835.16 3853.04 3865.33 3940.29 3942.36 3947.59 3950.59 3953.36 3970.40 Zero-point correction= 0.135801 (Hartree/Particle) Thermal correction to Energy= 0.141497 Thermal correction to Enthalpy= 0.142441 Thermal correction to Gibbs Free Energy= 0.106835 Sum of electronic and zero-point Energies= 0.129616 Sum of electronic and thermal Energies= 0.135312 Sum of electronic and thermal Enthalpies= 0.136256 Sum of electronic and thermal Free Energies= 0.100650 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.791 21.904 74.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.943 9.628 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.723399D-49 -49.140622 -113.150464 Total V=0 0.210604D+14 13.323466 30.678413 Vib (Bot) 0.210436D-61 -61.676880 -142.016263 Vib (Bot) 1 0.171151D+01 0.233379 0.537374 Vib (Bot) 2 0.803302D+00 -0.095121 -0.219024 Vib (Bot) 3 0.539636D+00 -0.267899 -0.616861 Vib (Bot) 4 0.359428D+00 -0.444388 -1.023241 Vib (Bot) 5 0.348320D+00 -0.458022 -1.054635 Vib (V=0) 0.612644D+01 0.787208 1.812614 Vib (V=0) 1 0.228305D+01 0.358515 0.825511 Vib (V=0) 2 0.144620D+01 0.160228 0.368939 Vib (V=0) 3 0.123567D+01 0.091902 0.211611 Vib (V=0) 4 0.111578D+01 0.047580 0.109556 Vib (V=0) 5 0.110937D+01 0.045075 0.103788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117614D+06 5.070460 11.675166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003819 0.000000161 0.000008958 2 1 0.000003307 0.000006904 -0.000004644 3 1 0.000004608 0.000003317 -0.000008304 4 6 -0.000004191 -0.000006099 0.000001288 5 1 0.000006661 0.000001964 0.000011432 6 6 0.000000801 0.000030820 0.000013686 7 1 0.000004758 -0.000005376 -0.000015987 8 6 -0.000034833 0.000000024 -0.000031153 9 1 0.000005213 -0.000007884 0.000007712 10 1 -0.000001060 0.000005410 0.000014096 11 6 -0.000014032 -0.000021890 0.000007623 12 1 0.000004764 0.000006584 -0.000004718 13 1 -0.000006581 0.000004926 -0.000000984 14 6 0.000024472 -0.000016394 -0.000000417 15 1 -0.000000870 -0.000001395 0.000004814 16 1 0.000003163 -0.000001071 -0.000003401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034833 RMS 0.000011480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027812 RMS 0.000006521 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 --- 0.00117 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03286 0.03378 Eigenvalues --- 0.03419 0.03962 0.04498 0.05969 0.06623 Eigenvalues --- 0.06831 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09506 0.10803 0.10837 0.14155 0.15159 Eigenvalues --- 0.15897 0.24479 0.24782 0.25342 0.25396 Eigenvalues --- 0.25456 0.25485 0.25958 0.27120 0.27345 Eigenvalues --- 0.27977 0.32130 0.36334 0.36531 0.38201 Eigenvalues --- 0.43750 0.71698 Angle between quadratic step and forces= 70.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028506 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09855 0.00000 0.00000 -0.00004 -0.00004 2.09851 R2 2.09353 0.00001 0.00000 0.00006 0.00006 2.09358 R3 2.83617 0.00001 0.00000 0.00000 0.00000 2.83618 R4 2.90478 0.00001 0.00000 0.00002 0.00002 2.90481 R5 2.05694 0.00001 0.00000 0.00004 0.00004 2.05698 R6 2.52649 0.00001 0.00000 0.00000 0.00000 2.52649 R7 2.05701 -0.00001 0.00000 -0.00003 -0.00003 2.05698 R8 2.83611 0.00003 0.00000 0.00006 0.00006 2.83618 R9 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R10 2.09861 -0.00001 0.00000 -0.00010 -0.00010 2.09851 R11 2.90473 0.00002 0.00000 0.00008 0.00008 2.90481 R12 2.09203 -0.00001 0.00000 -0.00001 -0.00001 2.09202 R13 2.08767 0.00000 0.00000 -0.00002 -0.00002 2.08765 R14 2.89995 0.00003 0.00000 0.00006 0.00006 2.90000 R15 2.09203 0.00000 0.00000 -0.00002 -0.00002 2.09202 R16 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A1 1.84900 0.00000 0.00000 0.00000 0.00000 1.84901 A2 1.89549 -0.00001 0.00000 0.00004 0.00004 1.89553 A3 1.91675 0.00000 0.00000 0.00009 0.00009 1.91684 A4 1.92067 0.00000 0.00000 -0.00014 -0.00014 1.92053 A5 1.91468 0.00000 0.00000 -0.00008 -0.00008 1.91460 A6 1.96366 0.00000 0.00000 0.00007 0.00007 1.96373 A7 2.00593 -0.00001 0.00000 -0.00010 -0.00010 2.00583 A8 2.15374 0.00001 0.00000 0.00011 0.00011 2.15385 A9 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A10 2.12337 0.00000 0.00000 0.00003 0.00003 2.12340 A11 2.15386 0.00000 0.00000 -0.00002 -0.00002 2.15385 A12 2.00584 0.00000 0.00000 -0.00001 -0.00001 2.00583 A13 1.92060 0.00000 0.00000 -0.00006 -0.00007 1.92053 A14 1.89545 0.00000 0.00000 0.00008 0.00008 1.89553 A15 1.96376 -0.00001 0.00000 -0.00003 -0.00003 1.96373 A16 1.84894 0.00000 0.00000 0.00007 0.00007 1.84901 A17 1.91478 0.00000 0.00000 -0.00018 -0.00018 1.91460 A18 1.91671 0.00001 0.00000 0.00013 0.00013 1.91684 A19 1.91192 0.00000 0.00000 -0.00009 -0.00009 1.91183 A20 1.92156 -0.00001 0.00000 -0.00008 -0.00008 1.92148 A21 1.93508 0.00001 0.00000 0.00013 0.00013 1.93521 A22 1.85590 0.00000 0.00000 0.00010 0.00010 1.85599 A23 1.91313 -0.00001 0.00000 -0.00011 -0.00011 1.91302 A24 1.92460 0.00000 0.00000 0.00005 0.00005 1.92465 A25 1.93515 0.00000 0.00000 0.00006 0.00006 1.93521 A26 1.91185 0.00000 0.00000 -0.00002 -0.00002 1.91183 A27 1.92147 0.00000 0.00000 0.00001 0.00001 1.92148 A28 1.91308 0.00000 0.00000 -0.00006 -0.00006 1.91302 A29 1.92462 0.00001 0.00000 0.00002 0.00002 1.92465 A30 1.85601 0.00000 0.00000 -0.00002 -0.00002 1.85599 D1 1.27847 -0.00001 0.00000 -0.00078 -0.00078 1.27768 D2 -1.84703 0.00000 0.00000 -0.00085 -0.00085 -1.84788 D3 -0.73824 0.00000 0.00000 -0.00074 -0.00074 -0.73898 D4 2.41944 0.00000 0.00000 -0.00080 -0.00080 2.41865 D5 -2.87911 0.00000 0.00000 -0.00059 -0.00059 -2.87970 D6 0.27858 0.00000 0.00000 -0.00065 -0.00065 0.27793 D7 1.34131 0.00000 0.00000 0.00067 0.00067 1.34198 D8 -2.82828 0.00000 0.00000 0.00062 0.00062 -2.82766 D9 -0.79325 0.00000 0.00000 0.00060 0.00060 -0.79266 D10 -2.91641 0.00001 0.00000 0.00068 0.00068 -2.91573 D11 -0.80282 0.00000 0.00000 0.00064 0.00064 -0.80218 D12 1.23221 0.00000 0.00000 0.00061 0.00061 1.23282 D13 -0.77218 0.00001 0.00000 0.00050 0.00050 -0.77168 D14 1.34141 0.00000 0.00000 0.00046 0.00046 1.34187 D15 -2.90674 0.00000 0.00000 0.00043 0.00043 -2.90632 D16 3.13228 0.00000 0.00000 0.00069 0.00069 3.13297 D17 -0.02629 0.00000 0.00000 0.00059 0.00059 -0.02570 D18 0.00784 0.00001 0.00000 0.00062 0.00062 0.00846 D19 3.13245 0.00000 0.00000 0.00053 0.00053 3.13297 D20 2.41927 -0.00001 0.00000 -0.00063 -0.00063 2.41865 D21 -1.84734 0.00000 0.00000 -0.00053 -0.00053 -1.84788 D22 0.27825 0.00000 0.00000 -0.00032 -0.00032 0.27793 D23 -0.73826 -0.00001 0.00000 -0.00072 -0.00072 -0.73898 D24 1.27831 -0.00001 0.00000 -0.00062 -0.00062 1.27768 D25 -2.87929 0.00000 0.00000 -0.00041 -0.00041 -2.87970 D26 1.34185 0.00000 0.00000 0.00002 0.00002 1.34187 D27 -2.90635 0.00000 0.00000 0.00004 0.00004 -2.90631 D28 -0.77182 0.00000 0.00000 0.00014 0.00014 -0.77168 D29 -0.80244 0.00000 0.00000 0.00026 0.00026 -0.80218 D30 1.23254 0.00000 0.00000 0.00028 0.00028 1.23282 D31 -2.91610 0.00000 0.00000 0.00037 0.00037 -2.91573 D32 -2.82786 0.00000 0.00000 0.00020 0.00020 -2.82766 D33 -0.79288 0.00000 0.00000 0.00022 0.00022 -0.79266 D34 1.34166 0.00000 0.00000 0.00032 0.00032 1.34198 D35 1.03551 0.00000 0.00000 -0.00025 -0.00025 1.03526 D36 -1.07736 0.00000 0.00000 -0.00023 -0.00023 -1.07759 D37 -3.11495 0.00000 0.00000 -0.00018 -0.00018 -3.11513 D38 -1.07744 0.00000 0.00000 -0.00015 -0.00015 -1.07759 D39 3.09287 0.00000 0.00000 -0.00012 -0.00012 3.09275 D40 1.05529 0.00000 0.00000 -0.00008 -0.00008 1.05520 D41 -3.11490 0.00000 0.00000 -0.00023 -0.00023 -3.11513 D42 1.05541 0.00000 0.00000 -0.00021 -0.00021 1.05520 D43 -0.98218 0.00000 0.00000 -0.00016 -0.00016 -0.98234 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001387 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-3.404899D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1078 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5371 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1071 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1071 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9401 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6036 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.8216 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0462 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.7028 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5094 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9313 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4002 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6619 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6602 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4072 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9261 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.042 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.601 -DE/DX = 0.0 ! ! A15 A(6,8,11) 112.5152 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9364 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.709 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.8193 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5452 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.0971 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8719 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3351 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6143 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2712 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8761 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.541 -DE/DX = 0.0 ! ! A27 A(1,14,16) 110.0921 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6113 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2728 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3416 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2508 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.827 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.2983 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.6239 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -164.9608 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 15.9615 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 76.8514 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -162.0485 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -45.45 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -167.0982 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -45.998 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 70.6004 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -44.2428 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 76.8573 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -166.5442 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.4667 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.5065 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4492 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.476 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 138.6141 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -105.845 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 15.9426 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -42.2993 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 73.2415 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -164.9709 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 76.8822 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -166.5218 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -44.2218 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -45.9764 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 70.6196 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -167.0804 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -162.0245 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -45.4286 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 76.8714 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 59.3306 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -61.7282 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -178.4734 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -61.7327 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.2086 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4634 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -178.4709 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4704 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -56.2748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C6H10|YRT13|17-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.4878052374,-0.0139582601,0.2060091023|H,1.8036 895044,-0.2260439736,1.2493020313|H,2.4225033471,0.1058874809,-0.37648 45364|C,0.7060017704,1.2671116725,0.1935021499|H,1.3006353104,2.168857 5051,0.3279244006|C,-0.6221618132,1.3173883254,0.0488479685|H,-1.16190 14842,2.262669077,0.0524374396|C,-1.4783411881,0.1009185651,-0.1500876 136|H,-2.4067846134,0.1881411885,0.4480411839|H,-1.8018669747,0.065227 069,-1.2118537872|C,-0.7463572295,-1.2002770356,0.2157188113|H,-0.7126 055881,-1.3092351731,1.3168825552|H,-1.307930784,-2.0718436443,-0.1656 859115|C,0.6817307475,-1.200697787,-0.3459918128|H,0.6464138308,-1.142 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 17:10:50 2017.