Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6084. 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt freq rpm6 geom=connectivity pop=full gfprint -------------------------------------------------- 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=1,116=1/1,2,3; 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=1,116=1,135=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 1.41465 0.09348 0.31834 H 1.42357 0.10633 1.42911 H 2.4746 0.12612 0.00437 C 0.65068 1.2268 -0.38212 H 1.24619 2.06324 -0.73062 C -0.66791 1.3018 -0.16993 H -1.24623 2.20502 -0.32954 C -1.41458 0.09545 0.31816 H -1.60069 0.20931 1.4074 H -2.41132 0.02579 -0.15597 C 0.76957 -1.21474 -0.17574 H 1.12402 -1.41456 -1.20591 H 1.14099 -2.05384 0.44121 C -0.62952 -1.2048 0.06371 H -1.0479 -2.00724 0.6991 H -0.80515 -1.52275 -0.98265 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) 1.5358 estimate D2E/DX2 ! ! R4 R(1,11) 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) 1.5003 estimate D2E/DX2 ! ! R9 R(8,9) 1.1109 estimate D2E/DX2 ! ! R10 R(8,10) 1.106 estimate D2E/DX2 ! ! R11 R(8,14) 1.54 estimate D2E/DX2 ! ! R12 R(11,12) 1.1076 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.4195 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1076 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0113 estimate D2E/DX2 ! ! A2 A(2,1,4) 116.8402 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5102 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9955 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.5995 estimate D2E/DX2 ! ! A6 A(4,1,11) 105.7931 estimate D2E/DX2 ! ! A7 A(1,4,5) 116.2716 estimate D2E/DX2 ! ! A8 A(1,4,6) 117.3468 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.3064 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.3057 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.8079 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.8861 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.6596 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.0818 estimate D2E/DX2 ! ! A15 A(6,8,14) 111.803 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0104 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.5084 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.598 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.5176 estimate D2E/DX2 ! ! A20 A(1,11,13) 108.961 estimate D2E/DX2 ! ! A21 A(1,11,14) 110.6586 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9346 estimate D2E/DX2 ! ! A23 A(12,11,14) 118.2665 estimate D2E/DX2 ! ! A24 A(13,11,14) 104.021 estimate D2E/DX2 ! ! A25 A(8,14,11) 122.4274 estimate D2E/DX2 ! ! A26 A(8,14,15) 108.9587 estimate D2E/DX2 ! ! A27 A(8,14,16) 108.5184 estimate D2E/DX2 ! ! A28 A(11,14,15) 117.6968 estimate D2E/DX2 ! ! A29 A(11,14,16) 89.7094 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.934 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 97.7715 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -63.0854 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -22.3029 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 176.8402 estimate D2E/DX2 ! ! D5 D(11,1,4,5) -140.0807 estimate D2E/DX2 ! ! D6 D(11,1,4,6) 59.0624 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -157.116 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -42.2047 estimate D2E/DX2 ! ! D9 D(2,1,11,14) 71.5813 estimate D2E/DX2 ! ! D10 D(3,1,11,12) -41.2167 estimate D2E/DX2 ! ! D11 D(3,1,11,13) 73.6946 estimate D2E/DX2 ! ! D12 D(3,1,11,14) -172.5194 estimate D2E/DX2 ! ! D13 D(4,1,11,12) 76.1562 estimate D2E/DX2 ! ! D14 D(4,1,11,13) -168.9325 estimate D2E/DX2 ! ! D15 D(4,1,11,14) -55.1465 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 159.4 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -20.3761 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0004 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -179.7757 estimate D2E/DX2 ! ! D20 D(4,6,8,9) 101.7486 estimate D2E/DX2 ! ! D21 D(4,6,8,10) -142.0083 estimate D2E/DX2 ! ! D22 D(4,6,8,14) -19.23 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -78.0416 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 38.2015 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 160.9798 estimate D2E/DX2 ! ! D26 D(6,8,14,11) 19.4575 estimate D2E/DX2 ! ! D27 D(6,8,14,15) 162.6331 estimate D2E/DX2 ! ! D28 D(6,8,14,16) -82.4571 estimate D2E/DX2 ! ! D29 D(9,8,14,11) -101.0271 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 42.1485 estimate D2E/DX2 ! ! D31 D(9,8,14,16) 157.0582 estimate D2E/DX2 ! ! D32 D(10,8,14,11) 143.0765 estimate D2E/DX2 ! ! D33 D(10,8,14,15) -73.7479 estimate D2E/DX2 ! ! D34 D(10,8,14,16) 41.1619 estimate D2E/DX2 ! ! D35 D(1,11,14,8) 19.1988 estimate D2E/DX2 ! ! D36 D(1,11,14,15) -120.9941 estimate D2E/DX2 ! ! D37 D(1,11,14,16) 131.1035 estimate D2E/DX2 ! ! D38 D(12,11,14,8) -106.824 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 112.9831 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 5.0807 estimate D2E/DX2 ! ! D41 D(13,11,14,8) 136.0755 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -4.1174 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -112.0198 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 1.414649 0.093484 0.318340 2 1 0 1.423566 0.106329 1.429107 3 1 0 2.474603 0.126120 0.004370 4 6 0 0.650677 1.226800 -0.382123 5 1 0 1.246194 2.063240 -0.730619 6 6 0 -0.667910 1.301801 -0.169933 7 1 0 -1.246231 2.205016 -0.329540 8 6 0 -1.414577 0.095451 0.318155 9 1 0 -1.600690 0.209314 1.407400 10 1 0 -2.411324 0.025791 -0.155969 11 6 0 0.769566 -1.214736 -0.175735 12 1 0 1.124016 -1.414557 -1.205906 13 1 0 1.140993 -2.053836 0.441213 14 6 0 -0.629516 -1.204799 0.063711 15 1 0 -1.047900 -2.007241 0.699101 16 1 0 -0.805154 -1.522748 -0.982651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110877 0.000000 3 H 1.105959 1.770578 0.000000 4 C 1.535808 2.265694 2.165082 0.000000 5 H 2.237997 2.919825 2.408658 1.084308 0.000000 6 C 2.456724 2.891428 3.359761 1.337655 2.134937 7 H 3.458121 3.824283 4.275267 2.134931 2.528468 8 C 2.829227 3.047850 3.901938 2.456749 3.471574 9 H 3.208074 3.026087 4.310850 3.050627 4.014090 10 H 3.855855 4.150341 4.889587 3.296880 4.225975 11 C 1.540027 2.179093 2.176576 2.453126 3.358601 12 H 2.163789 3.057142 2.379609 2.807033 3.512250 13 H 2.168172 2.392090 2.592596 3.417728 4.281889 14 C 2.434951 2.792581 3.377932 2.783942 3.850887 15 H 3.259167 3.332901 4.176351 3.809623 4.886285 16 H 3.038471 3.665741 3.801287 3.168610 4.138944 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500341 2.213169 0.000000 9 H 2.133445 2.669350 1.110881 0.000000 10 H 2.160530 2.477215 1.105961 1.770573 0.000000 11 C 2.898160 3.972631 2.594417 3.186275 3.414287 12 H 3.415090 4.414453 3.323754 4.109787 3.959242 13 H 3.860820 4.942744 3.341484 3.684045 4.159378 14 C 2.517758 3.487381 1.540036 2.179080 2.176568 15 H 3.442291 4.340570 2.168152 2.391731 2.592930 16 H 2.942349 3.810161 2.163806 3.057001 2.379318 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105745 1.766909 0.000000 14 C 1.419459 2.175041 1.999519 0.000000 15 H 2.167160 2.949160 2.204525 1.105748 0.000000 16 H 1.796031 1.945057 2.469197 1.107616 1.766903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958641 0.980449 0.405326 2 1 0 0.965168 0.881216 1.511743 3 1 0 1.715609 1.749667 0.163567 4 6 0 -0.375679 1.369406 -0.248134 5 1 0 -0.504414 2.418845 -0.488608 6 6 0 -1.396832 0.515619 -0.115416 7 1 0 -2.434628 0.805002 -0.237749 8 6 0 -1.128548 -0.920956 0.224141 9 1 0 -1.334219 -1.075114 1.304878 10 1 0 -1.820028 -1.593454 -0.316925 11 6 0 1.363007 -0.361083 -0.233784 12 1 0 1.751315 -0.162793 -1.251975 13 1 0 2.208508 -0.789837 0.335399 14 6 0 0.326675 -1.319502 -0.084402 15 1 0 0.565263 -2.254502 0.455532 16 1 0 0.403851 -1.562628 -1.162245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8605647 4.5608324 2.6467700 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.811568318296 1.852779402146 0.765955057725 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 1.823903502325 1.665256508427 2.856779742892 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 3.242030295894 3.306391621695 0.309097001704 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 -0.709930100704 2.587802915261 -0.468905817319 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 -0.953204022777 4.570955375375 -0.923335688975 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 -2.639630665583 0.974378411664 -0.218105108231 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 -4.600780173001 1.521232926866 -0.449280253387 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 -2.132647055417 -1.740353962284 0.423565131671 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 -2.521309022406 -2.031671164183 2.465861368447 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 -3.439353886405 -3.011192219349 -0.598900813604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.575709300768 -0.682348805112 -0.441787830925 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.309505309998 -0.307634335076 -2.365890293416 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 4.173475609179 -1.492574979099 0.633812546278 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 0.617325512647 -2.493497080061 -0.159496250479 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 1.068192541981 -4.260390961394 0.860830752377 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 0.763167985176 -2.952938062944 -2.196325456977 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 147.4262859843 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) = 0.378937053003E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0018 ********************************************************************** 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 -- -1.09703 -0.96487 -0.94078 -0.80555 -0.74698 Alpha occ. eigenvalues -- -0.63151 -0.61686 -0.59328 -0.51679 -0.50386 Alpha occ. eigenvalues -- -0.49765 -0.47613 -0.46601 -0.42714 -0.39896 Alpha occ. eigenvalues -- -0.38283 -0.34392 Alpha virt. eigenvalues -- 0.05206 0.14334 0.16324 0.16820 0.17155 Alpha virt. eigenvalues -- 0.18737 0.20589 0.21381 0.21573 0.22817 Alpha virt. eigenvalues -- 0.22980 0.23455 0.23778 0.24040 0.24112 Alpha virt. eigenvalues -- 0.24593 0.25008 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09703 -0.96487 -0.94078 -0.80555 -0.74698 1 1 C 1S 0.32498 -0.02620 0.45771 0.40358 -0.07932 2 1PX -0.04045 -0.13373 -0.01078 0.09938 0.17753 3 1PY -0.08907 0.09796 0.03782 0.05411 -0.19268 4 1PZ -0.05305 0.00322 -0.03761 0.07536 -0.01363 5 2 H 1S 0.13003 -0.01346 0.18446 0.22309 -0.03554 6 3 H 1S 0.11399 -0.02324 0.22305 0.23366 -0.04288 7 4 C 1S 0.28041 0.38818 0.32772 -0.22781 -0.28941 8 1PX 0.01445 -0.16239 0.10589 0.26388 -0.13408 9 1PY -0.10488 -0.07531 0.02817 0.00370 -0.14817 10 1PZ 0.04011 0.02598 0.04617 0.07464 -0.02137 11 5 H 1S 0.08190 0.15182 0.15531 -0.12825 -0.20934 12 6 C 1S 0.28172 0.51308 -0.04141 -0.21829 0.29332 13 1PX 0.10588 0.06510 0.08564 -0.03945 -0.19114 14 1PY -0.03222 0.04428 0.19734 -0.26385 -0.12955 15 1PZ 0.01255 0.00605 -0.02418 0.08544 0.01652 16 7 H 1S 0.08235 0.21348 -0.03268 -0.12316 0.22389 17 8 C 1S 0.31582 0.24724 -0.43207 0.36234 0.04888 18 1PX 0.08880 -0.09236 -0.01932 -0.07553 -0.22078 19 1PY 0.04675 0.13593 0.06478 -0.08447 0.20362 20 1PZ -0.02931 -0.00633 0.01468 0.06744 0.00295 21 9 H 1S 0.12094 0.10691 -0.18901 0.21442 0.02978 22 10 H 1S 0.11378 0.10144 -0.21407 0.20020 0.02941 23 11 C 1S 0.43406 -0.37627 0.13485 -0.12352 0.33724 24 1PX -0.10546 -0.01159 0.05867 0.01701 0.19726 25 1PY -0.01803 0.08797 0.19083 0.23167 0.07995 26 1PZ 0.02854 -0.00166 0.03869 0.09977 -0.01788 27 12 H 1S 0.16755 -0.16178 0.07014 -0.07947 0.20761 28 13 H 1S 0.16904 -0.19000 0.05708 -0.06654 0.21620 29 14 C 1S 0.43055 -0.24577 -0.31658 -0.15159 -0.32455 30 1PX 0.02554 -0.18306 0.13163 -0.21545 0.12372 31 1PY 0.10344 -0.00846 0.06651 0.01515 0.17063 32 1PZ -0.01824 0.04231 -0.00115 0.10697 -0.01147 33 15 H 1S 0.15434 -0.11491 -0.15714 -0.06906 -0.21872 34 16 H 1S 0.19737 -0.13782 -0.14509 -0.13757 -0.15090 6 7 8 9 10 O O O O O Eigenvalues -- -0.63151 -0.61686 -0.59328 -0.51679 -0.50386 1 1 C 1S 0.16523 -0.04410 -0.13182 -0.00214 0.01322 2 1PX 0.03721 -0.22732 -0.10391 -0.27601 0.01774 3 1PY -0.07500 -0.19859 -0.19687 0.15003 0.25239 4 1PZ 0.32449 -0.13497 0.06657 0.10095 -0.21835 5 2 H 1S 0.28706 -0.10001 -0.00243 0.06550 -0.16363 6 3 H 1S 0.01299 -0.19988 -0.21463 -0.07745 0.18334 7 4 C 1S -0.22980 0.00179 0.13133 0.02251 -0.04361 8 1PX -0.11447 0.10313 -0.10108 0.26687 0.08100 9 1PY -0.23858 -0.33731 0.04198 0.24863 -0.18275 10 1PZ 0.12926 0.05976 0.03291 0.13624 0.13912 11 5 H 1S -0.27649 -0.22860 0.09566 0.14669 -0.18699 12 6 C 1S 0.21538 -0.05697 -0.11568 -0.03387 0.09412 13 1PX -0.08255 0.37308 0.20041 -0.20922 0.04396 14 1PY 0.03163 -0.15488 0.10523 -0.23119 -0.01759 15 1PZ 0.03391 0.03599 0.10637 0.19987 0.18617 16 7 H 1S 0.16075 -0.29164 -0.18000 0.06793 0.00109 17 8 C 1S -0.19191 0.01794 0.08489 0.00898 -0.05132 18 1PX 0.14551 0.19019 0.05324 -0.23227 0.07910 19 1PY 0.18194 0.19497 -0.05001 0.24428 0.20929 20 1PZ -0.00623 -0.05881 0.35902 0.18655 0.40895 21 9 H 1S -0.12596 -0.07496 0.27257 0.14189 0.23348 22 10 H 1S -0.22002 -0.13231 -0.07966 -0.06419 -0.30823 23 11 C 1S -0.16463 0.02846 0.12079 0.00284 -0.06327 24 1PX -0.16606 -0.26521 0.12997 -0.23549 0.12935 25 1PY -0.08326 0.11018 -0.08693 -0.33338 0.04825 26 1PZ 0.29873 -0.07674 0.31012 -0.02455 -0.30891 27 12 H 1S -0.30265 0.00901 -0.11535 -0.08485 0.21801 28 13 H 1S -0.03881 -0.18221 0.25720 -0.05524 -0.08370 29 14 C 1S 0.17605 -0.03996 -0.06721 -0.01518 0.02724 30 1PX 0.08447 -0.09956 0.07369 0.35591 0.03947 31 1PY -0.04871 0.32484 0.05063 0.21816 -0.28136 32 1PZ 0.12320 -0.08410 0.41857 -0.13494 0.09060 33 15 H 1S 0.15983 -0.24005 0.09158 -0.13578 0.23067 34 16 H 1S -0.00709 -0.02186 -0.31925 0.05402 0.02130 11 12 13 14 15 O O O O O Eigenvalues -- -0.49765 -0.47613 -0.46601 -0.42714 -0.39896 1 1 C 1S -0.01908 0.00595 -0.09953 0.00572 -0.01611 2 1PX -0.13025 0.06447 0.34508 0.34322 -0.19005 3 1PY 0.15509 -0.13909 0.23512 0.16435 0.37898 4 1PZ 0.37150 0.31862 0.14361 -0.17188 -0.06994 5 2 H 1S 0.25115 0.25135 0.03717 -0.15523 -0.09563 6 3 H 1S -0.05715 -0.08866 0.24002 0.32143 0.12029 7 4 C 1S 0.05778 -0.06458 -0.04863 -0.00607 -0.00724 8 1PX -0.10574 -0.27040 -0.18899 -0.22284 0.14282 9 1PY -0.18702 0.07270 0.25241 -0.19315 -0.16938 10 1PZ 0.17305 0.06869 -0.14165 -0.13283 0.23065 11 5 H 1S -0.12573 0.02340 0.21223 -0.11551 -0.21753 12 6 C 1S -0.00723 -0.06171 0.03196 -0.00630 -0.00759 13 1PX 0.35147 -0.07512 0.14491 0.22433 -0.14742 14 1PY -0.02281 0.34739 -0.21463 0.16935 0.25410 15 1PZ 0.08099 0.07415 0.02992 -0.09579 -0.00289 16 7 H 1S -0.27238 0.08069 -0.14276 -0.14161 0.18556 17 8 C 1S 0.02883 0.00274 0.10105 -0.00653 0.02129 18 1PX -0.21178 0.12709 0.34155 -0.26391 0.24322 19 1PY 0.00220 -0.23057 0.32167 -0.13216 -0.28699 20 1PZ -0.11309 0.33272 -0.02840 0.15393 -0.07159 21 9 H 1S -0.03640 0.25821 -0.05040 0.17043 -0.05307 22 10 H 1S 0.15521 -0.07599 -0.25556 0.13584 0.06338 23 11 C 1S -0.05275 0.03126 -0.02362 -0.01658 0.01925 24 1PX 0.33722 -0.13807 0.13529 -0.25443 0.11653 25 1PY -0.23741 0.10088 -0.16274 -0.15695 -0.33718 26 1PZ -0.11645 -0.26560 0.01341 0.15534 -0.01400 27 12 H 1S 0.10356 0.18237 -0.00597 -0.22105 0.00540 28 13 H 1S 0.19424 -0.20472 0.11740 -0.06435 0.18758 29 14 C 1S -0.11700 -0.00520 0.04937 -0.00667 0.02315 30 1PX 0.07641 -0.13862 -0.19842 0.31370 -0.17104 31 1PY -0.20423 0.16741 0.22627 0.14436 0.31389 32 1PZ -0.22572 -0.19847 -0.02443 -0.12243 0.11689 33 15 H 1S -0.00883 -0.20810 -0.16703 -0.09771 -0.19884 34 16 H 1S 0.15208 0.12477 -0.00460 0.05467 -0.15011 16 17 18 19 20 O O V V V Eigenvalues -- -0.38283 -0.34392 0.05206 0.14334 0.16324 1 1 C 1S -0.03011 -0.03008 -0.02710 -0.05541 -0.18300 2 1PX 0.02962 0.14449 0.07448 -0.31680 0.16057 3 1PY 0.12879 -0.03952 -0.04497 0.40723 0.23863 4 1PZ 0.20620 -0.10939 0.01958 0.07948 0.19669 5 2 H 1S 0.15397 -0.13631 0.10333 -0.01983 -0.03294 6 3 H 1S 0.04545 0.07359 -0.01140 -0.01633 -0.14586 7 4 C 1S -0.02048 -0.06372 0.08491 -0.07786 0.08443 8 1PX -0.08123 -0.23659 0.20159 -0.20488 0.24171 9 1PY -0.00969 0.21137 -0.19963 0.06219 -0.00460 10 1PZ -0.12936 0.54136 -0.61699 -0.17604 0.03620 11 5 H 1S 0.01531 0.05621 -0.01852 -0.11024 -0.04399 12 6 C 1S 0.00663 0.01382 0.00294 -0.07960 0.01582 13 1PX 0.07313 0.04486 -0.04651 -0.08930 0.10748 14 1PY -0.06061 0.11037 0.13966 0.18465 0.01678 15 1PZ -0.16108 0.60119 0.67309 -0.00125 0.01933 16 7 H 1S -0.05700 -0.08816 0.03716 -0.12434 0.12919 17 8 C 1S 0.01487 0.00662 -0.01711 -0.06679 0.05122 18 1PX -0.06847 -0.06125 -0.00124 -0.35017 0.27190 19 1PY -0.01645 0.00565 -0.02692 0.25643 -0.03940 20 1PZ -0.15616 -0.21477 -0.00915 0.03392 -0.02125 21 9 H 1S -0.11261 -0.19203 -0.11357 -0.02183 0.02399 22 10 H 1S 0.12380 0.14231 0.07607 0.01416 0.13851 23 11 C 1S 0.04735 0.05412 -0.04237 0.06571 -0.04129 24 1PX -0.22116 -0.10610 0.01291 -0.06984 0.26504 25 1PY -0.11391 0.11179 -0.09554 0.38706 0.43095 26 1PZ -0.38856 0.01220 -0.03858 0.16436 0.17396 27 12 H 1S 0.27000 0.00409 0.00001 0.07679 0.04536 28 13 H 1S -0.25937 -0.08434 0.01457 0.12408 -0.18052 29 14 C 1S 0.02297 0.03555 0.01481 0.15354 0.04162 30 1PX 0.20269 0.02367 -0.04649 -0.23990 0.47796 31 1PY 0.11165 0.02099 0.00801 0.21374 0.19115 32 1PZ 0.46653 0.08047 0.01505 0.10173 0.06255 33 15 H 1S 0.18167 0.04913 -0.01501 0.09881 -0.02403 34 16 H 1S -0.36525 -0.06294 -0.01401 0.12622 0.18073 21 22 23 24 25 V V V V V Eigenvalues -- 0.16820 0.17155 0.18737 0.20589 0.21381 1 1 C 1S -0.13554 0.15214 0.19809 -0.02710 -0.02895 2 1PX 0.42888 -0.04538 -0.18990 -0.10887 0.00141 3 1PY -0.19378 -0.14618 -0.21880 -0.06508 0.01156 4 1PZ 0.10507 -0.17624 -0.19066 0.28167 0.00563 5 2 H 1S -0.00811 0.06133 0.00535 -0.29858 0.01180 6 3 H 1S -0.04902 -0.02947 0.09747 0.22185 0.01149 7 4 C 1S 0.22237 -0.06424 -0.08167 0.01955 -0.12250 8 1PX 0.37915 -0.02502 -0.24994 0.06539 0.08024 9 1PY -0.05833 0.15092 -0.03881 0.01866 0.06871 10 1PZ 0.21460 -0.06145 -0.04387 -0.03492 0.02871 11 5 H 1S -0.04256 -0.15019 0.08459 -0.04250 0.04577 12 6 C 1S -0.07535 -0.23329 0.02276 -0.06645 0.00039 13 1PX 0.04011 -0.04261 -0.10682 0.02449 0.19132 14 1PY 0.14193 0.51451 -0.13363 0.11384 0.04794 15 1PZ -0.11457 -0.09544 0.00394 -0.00950 -0.07888 16 7 H 1S 0.06186 0.00399 -0.10688 0.05108 0.15342 17 8 C 1S -0.11374 0.26813 -0.06776 0.09743 -0.02090 18 1PX -0.38681 0.14126 -0.05233 0.05197 0.18757 19 1PY 0.20501 0.50208 -0.04765 0.11613 0.20225 20 1PZ 0.06541 -0.21046 0.16640 -0.04012 0.46457 21 9 H 1S -0.02240 0.12554 -0.16030 -0.00438 -0.39138 22 10 H 1S 0.00371 0.10605 0.09676 0.00482 0.48328 23 11 C 1S -0.10028 -0.10123 -0.24566 0.06619 0.00231 24 1PX 0.09742 0.16157 0.37597 -0.17021 -0.23849 25 1PY -0.12315 -0.12289 -0.12934 -0.16046 0.03251 26 1PZ -0.01911 -0.11392 0.02115 0.43982 -0.14369 27 12 H 1S 0.06172 -0.07487 0.10733 0.46101 -0.08406 28 13 H 1S -0.05589 -0.05374 -0.20035 -0.21959 0.26394 29 14 C 1S 0.17948 -0.05485 0.15516 -0.07617 -0.11970 30 1PX -0.30949 0.18202 0.10770 -0.03917 -0.04234 31 1PY 0.20054 0.01351 0.16877 -0.34236 -0.13352 32 1PZ 0.16228 -0.05496 0.35367 0.07399 0.09860 33 15 H 1S 0.01950 0.07185 -0.23325 -0.25341 -0.07007 34 16 H 1S 0.10708 -0.03346 0.35137 0.04362 0.13415 26 27 28 29 30 V V V V V Eigenvalues -- 0.21573 0.22817 0.22980 0.23455 0.23778 1 1 C 1S -0.04724 -0.14827 -0.12095 -0.12406 0.31174 2 1PX -0.21079 -0.00675 0.03283 -0.02678 0.01436 3 1PY -0.25984 -0.06395 -0.02006 0.08712 0.13505 4 1PZ 0.31688 -0.02373 0.06042 -0.33905 0.14037 5 2 H 1S -0.32567 0.10309 0.03256 0.38118 -0.29728 6 3 H 1S 0.42853 0.13437 0.10083 -0.03737 -0.24898 7 4 C 1S -0.02566 0.03374 0.46451 -0.05666 -0.25495 8 1PX -0.04810 -0.01368 -0.22768 -0.15592 0.00582 9 1PY -0.24285 -0.09872 -0.04620 -0.07879 -0.06797 10 1PZ 0.01951 0.03763 0.02642 0.03030 -0.04657 11 5 H 1S 0.24089 0.06192 -0.32352 0.09214 0.22956 12 6 C 1S -0.20460 -0.16254 -0.34796 -0.31295 -0.10358 13 1PX 0.01040 0.04327 -0.24698 0.30320 0.30653 14 1PY -0.06678 -0.01434 -0.15493 -0.13795 0.10635 15 1PZ 0.03151 0.04213 -0.00385 0.03852 0.01771 16 7 H 1S 0.18550 0.16547 0.08771 0.50368 0.29943 17 8 C 1S -0.05640 0.01357 0.34158 -0.01930 0.23251 18 1PX 0.03227 -0.01335 -0.04998 -0.05841 -0.22032 19 1PY 0.05682 -0.01558 -0.00472 0.02411 -0.06343 20 1PZ 0.00170 -0.32322 0.15415 0.01551 -0.01578 21 9 H 1S 0.04401 0.26901 -0.36184 -0.01273 -0.15987 22 10 H 1S 0.08817 -0.18309 -0.18187 -0.00452 -0.29267 23 11 C 1S -0.09076 -0.17193 0.11846 -0.06346 0.16512 24 1PX 0.10486 -0.26443 0.02131 0.01373 0.10586 25 1PY 0.07993 0.13166 0.07102 -0.07987 -0.01232 26 1PZ -0.10328 -0.17702 -0.07873 0.25794 -0.14020 27 12 H 1S -0.07131 -0.01724 -0.15852 0.25610 -0.23159 28 13 H 1S 0.06394 0.40631 -0.03361 -0.11814 -0.09468 29 14 C 1S -0.05844 -0.09909 0.01578 -0.02019 0.08284 30 1PX 0.01654 0.10672 0.08547 -0.06241 -0.00396 31 1PY 0.27504 -0.10357 -0.08776 0.06658 -0.08319 32 1PZ -0.17080 0.37009 -0.01079 -0.12092 0.09933 33 15 H 1S 0.34419 -0.22736 -0.07252 0.13091 -0.14355 34 16 H 1S -0.06265 0.35435 -0.02324 -0.07408 0.02411 31 32 33 34 V V V V Eigenvalues -- 0.24040 0.24112 0.24593 0.25008 1 1 C 1S -0.05099 -0.27304 -0.32379 -0.05288 2 1PX -0.16684 -0.17720 -0.08702 -0.06209 3 1PY -0.17320 -0.03898 -0.02388 -0.13262 4 1PZ 0.01903 -0.01140 -0.10773 -0.02040 5 2 H 1S -0.00485 0.17776 0.28589 0.03366 6 3 H 1S 0.22985 0.28958 0.22522 0.11843 7 4 C 1S -0.02133 -0.03661 -0.21862 -0.09655 8 1PX 0.11552 0.05408 0.21638 0.09921 9 1PY 0.53010 0.02134 -0.17885 0.08075 10 1PZ -0.12452 -0.00154 0.08387 0.00115 11 5 H 1S -0.43364 0.00596 0.31676 0.00861 12 6 C 1S 0.20790 -0.00164 0.14916 0.09286 13 1PX 0.35806 0.10290 -0.08903 0.09136 14 1PY 0.00725 -0.00952 0.25499 0.09715 15 1PZ 0.02332 0.00373 -0.07458 -0.03276 16 7 H 1S 0.14994 0.08053 -0.22330 -0.01321 17 8 C 1S 0.03300 -0.22466 0.33087 0.13285 18 1PX -0.08727 -0.02242 -0.06758 -0.13558 19 1PY -0.20919 0.11326 -0.07266 -0.06253 20 1PZ -0.00248 -0.05145 0.05561 0.08010 21 9 H 1S -0.05539 0.18943 -0.25907 -0.15116 22 10 H 1S -0.16888 0.15978 -0.23809 -0.12332 23 11 C 1S 0.01126 0.34845 0.13359 -0.38836 24 1PX 0.04060 0.19244 0.00049 -0.00316 25 1PY -0.03486 0.08563 0.02194 0.18905 26 1PZ -0.03559 -0.10351 0.08171 -0.02553 27 12 H 1S -0.05232 -0.34844 -0.03949 0.20485 28 13 H 1S -0.03005 -0.24516 -0.11703 0.28755 29 14 C 1S -0.14751 0.28147 -0.18899 0.45461 30 1PX -0.03016 -0.07110 0.03212 0.20119 31 1PY 0.14750 -0.22351 0.01967 -0.03591 32 1PZ 0.04717 0.04907 0.01806 -0.19722 33 15 H 1S 0.17390 -0.32826 0.12227 -0.24688 34 16 H 1S 0.15696 -0.15726 0.13951 -0.40275 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08836 2 1PX 0.02091 1.03451 3 1PY 0.02642 0.04319 1.03303 4 1PZ 0.04477 -0.04480 -0.03418 1.08998 5 2 H 1S 0.52574 -0.06164 -0.08694 0.82200 0.85757 6 3 H 1S 0.50456 0.57709 0.58760 -0.20922 0.01391 7 4 C 1S 0.22391 -0.41878 0.10986 -0.19049 -0.00614 8 1PX 0.38023 -0.55221 0.17715 -0.29446 -0.02468 9 1PY -0.12912 0.18388 0.02853 0.10465 0.01312 10 1PZ 0.15115 -0.26266 0.09578 0.01643 0.01662 11 5 H 1S -0.02065 0.02825 -0.01113 0.01987 0.03034 12 6 C 1S -0.00296 0.00857 0.00651 -0.00513 -0.00430 13 1PX -0.01162 0.02220 -0.01020 0.01171 0.00697 14 1PY 0.00035 0.01653 0.00709 -0.01014 -0.02390 15 1PZ 0.00047 -0.01029 -0.01143 -0.05014 -0.09489 16 7 H 1S 0.04444 -0.07729 0.02092 -0.03072 0.00087 17 8 C 1S -0.03052 0.01296 0.01789 0.01614 0.00216 18 1PX -0.02216 -0.01924 0.03781 0.01840 0.00330 19 1PY -0.01580 0.03257 -0.02006 0.01413 0.00787 20 1PZ 0.00749 -0.00430 -0.01132 -0.00971 0.00959 21 9 H 1S 0.00350 -0.00010 -0.00625 0.00248 0.01861 22 10 H 1S 0.00923 -0.00563 -0.00174 -0.00413 -0.00609 23 11 C 1S 0.18181 0.10491 -0.36853 -0.17204 0.00270 24 1PX -0.12151 0.02459 0.18322 0.08558 -0.00044 25 1PY 0.37293 0.20429 -0.56715 -0.29203 -0.00082 26 1PZ 0.17659 0.10385 -0.30107 -0.07088 -0.00878 27 12 H 1S 0.00044 -0.00616 0.00622 0.00886 0.05900 28 13 H 1S -0.00177 0.00229 -0.00216 -0.00079 -0.01124 29 14 C 1S 0.00248 0.00908 -0.00818 -0.01165 -0.00697 30 1PX 0.00035 0.01080 0.01589 0.00244 0.00219 31 1PY -0.00445 -0.01277 0.01157 0.00381 -0.00403 32 1PZ -0.01320 -0.01575 0.01869 0.00963 0.00285 33 15 H 1S 0.02047 0.00903 -0.03739 -0.01875 0.00550 34 16 H 1S 0.02751 0.01785 -0.04209 -0.01061 0.00800 6 7 8 9 10 6 3 H 1S 0.87905 7 4 C 1S -0.00748 1.11856 8 1PX -0.00135 0.01540 0.97955 9 1PY 0.00666 0.05456 -0.00717 1.04370 10 1PZ -0.00145 -0.04578 -0.01132 -0.00688 1.01020 11 5 H 1S -0.01406 0.57806 -0.08682 0.76461 -0.19914 12 6 C 1S 0.03641 0.32173 -0.38577 -0.33196 0.04991 13 1PX 0.03318 0.40024 -0.28240 -0.37482 -0.01394 14 1PY 0.03207 0.30058 -0.41192 -0.11563 0.22084 15 1PZ 0.01197 -0.11931 -0.13604 0.28148 0.88392 16 7 H 1S -0.01083 -0.01762 0.01198 0.01702 0.00016 17 8 C 1S 0.01207 -0.00061 0.00007 0.00864 -0.00683 18 1PX 0.00868 -0.00575 0.00597 -0.01351 0.00239 19 1PY 0.00385 -0.00402 0.02426 0.01385 -0.02163 20 1PZ -0.00207 0.00516 0.01432 -0.02301 -0.06321 21 9 H 1S 0.00173 0.02238 0.01090 -0.04171 -0.10280 22 10 H 1S 0.00289 0.02456 -0.04725 -0.00443 0.07296 23 11 C 1S -0.00580 -0.00285 0.00086 0.00060 -0.00080 24 1PX 0.00316 0.00364 0.00656 0.01386 0.01932 25 1PY -0.00601 0.00061 -0.00221 -0.00038 -0.02511 26 1PZ -0.00234 0.00692 0.00427 0.00757 0.00269 27 12 H 1S -0.00951 -0.00361 -0.00489 0.00266 0.00193 28 13 H 1S 0.00072 0.03635 0.05141 -0.01449 0.02182 29 14 C 1S 0.03368 -0.02506 -0.00847 0.02098 0.01334 30 1PX 0.03448 0.01117 -0.01621 -0.01909 -0.03545 31 1PY 0.04010 -0.02021 -0.01478 0.01211 0.00819 32 1PZ 0.00854 -0.00884 -0.00411 0.01037 0.00928 33 15 H 1S -0.00585 0.00839 0.00252 -0.00700 -0.00712 34 16 H 1S -0.00478 0.00491 0.00552 -0.00558 -0.00997 11 12 13 14 15 11 5 H 1S 0.86789 12 6 C 1S -0.01906 1.11250 13 1PX -0.02134 -0.06245 1.04467 14 1PY -0.00463 0.00939 -0.00866 0.98906 15 1PZ 0.02356 0.00239 0.02560 0.00853 1.01247 16 7 H 1S -0.01245 0.57363 -0.76032 0.20241 -0.13052 17 8 C 1S 0.04438 0.22916 0.09132 -0.40957 0.10158 18 1PX -0.01231 -0.07414 0.06260 0.12199 -0.04411 19 1PY 0.08027 0.46232 0.13194 -0.63905 0.20777 20 1PZ -0.02128 -0.11674 -0.04167 0.19929 0.10098 21 9 H 1S -0.00499 0.00022 -0.00644 0.00970 0.04122 22 10 H 1S -0.00759 -0.00547 -0.00138 -0.00084 -0.02879 23 11 C 1S 0.02254 -0.01772 -0.01302 0.02147 0.03158 24 1PX -0.01348 0.01743 0.00761 -0.02078 -0.01089 25 1PY 0.04069 0.00268 -0.01050 0.00080 0.07200 26 1PZ 0.01785 -0.00492 -0.00773 0.00573 0.02388 27 12 H 1S 0.00573 0.00317 0.00122 -0.00335 -0.00131 28 13 H 1S -0.00940 0.00612 0.00437 -0.00462 -0.01780 29 14 C 1S 0.01204 0.00100 -0.00651 0.00016 0.00508 30 1PX -0.00359 0.00159 0.00964 -0.01317 0.01454 31 1PY 0.00814 -0.00764 0.00776 0.01062 -0.01411 32 1PZ 0.00166 0.00619 -0.00336 -0.00582 -0.00906 33 15 H 1S 0.00540 0.03468 0.01059 -0.04843 0.01385 34 16 H 1S 0.00465 0.00409 0.00025 -0.00275 0.01660 16 17 18 19 20 16 7 H 1S 0.86644 17 8 C 1S -0.02039 1.08023 18 1PX 0.00346 -0.03302 1.01305 19 1PY -0.02854 -0.03600 0.03687 1.01463 20 1PZ 0.01442 0.01448 0.02069 0.01937 1.12746 21 9 H 1S 0.01794 0.50017 -0.13184 -0.10819 0.82574 22 10 H 1S -0.01239 0.51500 -0.51016 -0.49887 -0.44021 23 11 C 1S 0.00812 0.00181 -0.00527 -0.00948 -0.00847 24 1PX -0.00460 0.01368 0.03470 -0.00707 -0.00017 25 1PY 0.00060 -0.00712 0.00956 0.00682 -0.00440 26 1PZ 0.00373 0.00135 0.00390 0.00005 -0.00622 27 12 H 1S 0.00224 0.01789 0.03448 -0.00752 -0.00531 28 13 H 1S 0.00962 0.02983 0.05365 -0.01438 -0.01227 29 14 C 1S 0.03118 0.20435 0.42978 -0.09318 -0.09053 30 1PX -0.05389 -0.39480 -0.63592 0.17687 0.15432 31 1PY 0.02025 0.15303 0.25090 0.02132 -0.05058 32 1PZ 0.01208 0.09831 0.17955 -0.04530 0.03319 33 15 H 1S -0.01039 -0.01204 -0.01305 -0.00596 0.00074 34 16 H 1S 0.00240 0.00368 0.00744 0.00331 0.00579 21 22 23 24 25 21 9 H 1S 0.86205 22 10 H 1S 0.01969 0.86924 23 11 C 1S -0.00178 0.03540 1.06761 24 1PX -0.00313 -0.04280 0.04500 1.06091 25 1PY -0.01779 -0.02373 0.00356 -0.02437 1.00293 26 1PZ -0.00504 0.00657 -0.03522 0.03405 -0.02792 27 12 H 1S -0.00362 -0.00253 0.52431 0.22927 0.13340 28 13 H 1S 0.00284 -0.00596 0.47904 0.66761 -0.30146 29 14 C 1S -0.00235 -0.01100 0.22870 -0.36905 -0.28778 30 1PX -0.00130 0.00742 0.31088 -0.31576 -0.36894 31 1PY -0.00238 -0.00956 0.35052 -0.44138 -0.26788 32 1PZ -0.00970 0.00247 0.03540 -0.03660 -0.01133 33 15 H 1S -0.01763 0.01386 -0.01259 0.00362 0.01555 34 16 H 1S 0.05627 -0.02712 0.03268 -0.02967 -0.04904 26 27 28 29 30 26 1PZ 1.11931 27 12 H 1S -0.79173 0.86824 28 13 H 1S 0.45333 0.01411 0.87430 29 14 C 1S 0.04744 -0.01943 0.00600 1.06184 30 1PX 0.03025 -0.00449 0.02328 -0.00435 0.99531 31 1PY 0.03808 -0.00478 -0.00505 -0.04849 -0.00874 32 1PZ 0.07270 0.03715 -0.01356 0.02877 0.05106 33 15 H 1S -0.01229 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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 0.86205 22 10 H 1S 0.00000 0.86924 23 11 C 1S 0.00000 0.00000 1.06761 24 1PX 0.00000 0.00000 0.00000 1.06091 25 1PY 0.00000 0.00000 0.00000 0.00000 1.00293 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 1.11931 27 12 H 1S 0.00000 0.86824 28 13 H 1S 0.00000 0.00000 0.87430 29 14 C 1S 0.00000 0.00000 0.00000 1.06184 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99531 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 1.06993 32 1PZ 0.00000 1.16256 33 15 H 1S 0.00000 0.00000 0.86661 34 16 H 1S 0.00000 0.00000 0.00000 0.85625 Gross orbital populations: 1 1 1 C 1S 1.08836 2 1PX 1.03451 3 1PY 1.03303 4 1PZ 1.08998 5 2 H 1S 0.85757 6 3 H 1S 0.87905 7 4 C 1S 1.11856 8 1PX 0.97955 9 1PY 1.04370 10 1PZ 1.01020 11 5 H 1S 0.86789 12 6 C 1S 1.11250 13 1PX 1.04467 14 1PY 0.98906 15 1PZ 1.01247 16 7 H 1S 0.86644 17 8 C 1S 1.08023 18 1PX 1.01305 19 1PY 1.01463 20 1PZ 1.12746 21 9 H 1S 0.86205 22 10 H 1S 0.86924 23 11 C 1S 1.06761 24 1PX 1.06091 25 1PY 1.00293 26 1PZ 1.11931 27 12 H 1S 0.86824 28 13 H 1S 0.87430 29 14 C 1S 1.06184 30 1PX 0.99531 31 1PY 1.06993 32 1PZ 1.16256 33 15 H 1S 0.86661 34 16 H 1S 0.85625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245877 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857572 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.879047 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152013 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867886 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158695 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 0.866440 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.235379 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862049 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869244 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.250765 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868243 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 0.874298 0.000000 0.000000 0.000000 14 C 0.000000 4.289628 0.000000 0.000000 15 H 0.000000 0.000000 0.866614 0.000000 16 H 0.000000 0.000000 0.000000 0.856250 Mulliken charges: 1 1 C -0.245877 2 H 0.142428 3 H 0.120953 4 C -0.152013 5 H 0.132114 6 C -0.158695 7 H 0.133560 8 C -0.235379 9 H 0.137951 10 H 0.130756 11 C -0.250765 12 H 0.131757 13 H 0.125702 14 C -0.289628 15 H 0.133386 16 H 0.143750 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017504 4 C -0.019899 6 C -0.025135 8 C 0.033328 11 C 0.006693 14 C -0.012492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2882 Y= -0.4209 Z= 0.1318 Tot= 0.5269 N-N= 1.474262859843D+02 E-N=-2.527499025271D+02 KE=-2.120656762122D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097028 -1.125440 2 O -0.964872 -0.980611 3 O -0.940775 -0.968889 4 O -0.805548 -0.815104 5 O -0.746984 -0.761556 6 O -0.631510 -0.656959 7 O -0.616864 -0.614495 8 O -0.593275 -0.609234 9 O -0.516786 -0.477450 10 O -0.503861 -0.521233 11 O -0.497652 -0.499020 12 O -0.476133 -0.483643 13 O -0.466010 -0.471097 14 O -0.427143 -0.431980 15 O -0.398957 -0.404035 16 O -0.382834 -0.413661 17 O -0.343924 -0.368876 18 V 0.052058 -0.256173 19 V 0.143339 -0.190300 20 V 0.163245 -0.182698 21 V 0.168199 -0.178835 22 V 0.171551 -0.186703 23 V 0.187374 -0.216178 24 V 0.205892 -0.219501 25 V 0.213813 -0.222021 26 V 0.215734 -0.225745 27 V 0.228174 -0.219434 28 V 0.229800 -0.224737 29 V 0.234548 -0.215608 30 V 0.237778 -0.224362 31 V 0.240397 -0.180084 32 V 0.241116 -0.233204 33 V 0.245927 -0.221971 34 V 0.250076 -0.216291 Total kinetic energy from orbitals=-2.120656762122D+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 0.006614916 0.005719526 -0.029036543 2 1 -0.005596384 0.008870485 -0.006375694 3 1 0.001184965 0.000485755 0.002214699 4 6 0.012179214 0.006087230 0.043814320 5 1 -0.000154575 -0.003821126 -0.005287945 6 6 -0.001632532 -0.002619749 -0.006329682 7 1 -0.001685176 -0.001709542 -0.006138714 8 6 0.005378749 0.003092005 0.008057451 9 1 -0.000101358 -0.000389522 0.000114080 10 1 0.000344001 0.000375431 -0.000430866 11 6 0.103908629 0.003678800 0.033004345 12 1 -0.004740255 0.000826446 -0.001702912 13 1 0.016236664 -0.007214530 0.000315067 14 6 -0.095932493 -0.007574819 -0.021846160 15 1 0.004485795 0.002030909 0.004859139 16 1 -0.040490158 -0.007837299 -0.015230582 ------------------------------------------------------------------- Cartesian Forces: Max 0.103908629 RMS 0.023884081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113766403 RMS 0.014463592 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 --- 0.00602 0.00865 0.01296 0.01530 0.01850 Eigenvalues --- 0.02682 0.03413 0.03965 0.05046 0.05228 Eigenvalues --- 0.05478 0.05755 0.06003 0.07688 0.08104 Eigenvalues --- 0.08538 0.09295 0.09582 0.10626 0.11605 Eigenvalues --- 0.13519 0.14951 0.16000 0.19233 0.19756 Eigenvalues --- 0.21914 0.27171 0.27405 0.28408 0.31389 Eigenvalues --- 0.32507 0.32507 0.32854 0.32854 0.33031 Eigenvalues --- 0.33032 0.33054 0.33055 0.35479 0.35479 Eigenvalues --- 0.40765 0.55448 RFO step: Lambda=-5.97971667D-02 EMin= 6.01988239D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.05633154 RMS(Int)= 0.00250270 Iteration 2 RMS(Cart)= 0.00212193 RMS(Int)= 0.00071417 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00071414 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09925 -0.00632 0.00000 -0.01291 -0.01291 2.08635 R2 2.08996 0.00052 0.00000 0.00105 0.00105 2.09101 R3 2.90226 -0.01461 0.00000 -0.03907 -0.03913 2.86313 R4 2.91023 0.00571 0.00000 0.02124 0.02069 2.93092 R5 2.04904 -0.00133 0.00000 -0.00253 -0.00253 2.04652 R6 2.52780 0.00745 0.00000 0.00540 0.00547 2.53327 R7 2.04905 0.00038 0.00000 0.00072 0.00072 2.04977 R8 2.83523 0.00510 0.00000 0.00727 0.00755 2.84279 R9 2.09926 0.00009 0.00000 0.00018 0.00018 2.09944 R10 2.08996 -0.00015 0.00000 -0.00030 -0.00030 2.08966 R11 2.91025 0.00100 0.00000 0.00329 0.00366 2.91391 R12 2.09309 -0.00008 0.00000 -0.00017 -0.00017 2.09293 R13 2.08955 0.01110 0.00000 0.02237 0.02237 2.11193 R14 2.68239 0.11377 0.00000 0.18939 0.18930 2.87169 R15 2.08956 -0.00038 0.00000 -0.00076 -0.00076 2.08880 R16 2.09309 0.02306 0.00000 0.04669 0.04669 2.13978 A1 1.85025 0.00131 0.00000 0.00368 0.00336 1.85361 A2 2.03925 -0.01067 0.00000 -0.05902 -0.05898 1.98027 A3 1.91131 0.00222 0.00000 0.00362 0.00414 1.91546 A4 1.90233 0.00116 0.00000 0.00971 0.00939 1.91172 A5 1.91287 -0.00005 0.00000 0.01207 0.01183 1.92470 A6 1.84644 0.00631 0.00000 0.03283 0.03195 1.87839 A7 2.02932 -0.00472 0.00000 -0.00516 -0.00569 2.02363 A8 2.04809 0.01011 0.00000 0.02686 0.02490 2.07299 A9 2.15210 -0.00318 0.00000 0.00174 0.00141 2.15352 A10 2.15209 -0.00452 0.00000 -0.00835 -0.00817 2.14392 A11 2.09104 0.00991 0.00000 0.01988 0.01949 2.11053 A12 2.04005 -0.00540 0.00000 -0.01156 -0.01137 2.02868 A13 1.89647 -0.00759 0.00000 -0.01341 -0.01392 1.88255 A14 1.93874 0.00259 0.00000 0.00261 0.00301 1.94175 A15 1.95133 0.00802 0.00000 0.01927 0.01936 1.97069 A16 1.85023 0.00123 0.00000 0.00051 0.00056 1.85080 A17 1.91128 0.00330 0.00000 0.01071 0.01116 1.92244 A18 1.91285 -0.00788 0.00000 -0.02043 -0.02088 1.89197 A19 1.89399 -0.00105 0.00000 -0.01350 -0.01363 1.88036 A20 1.90173 -0.00105 0.00000 -0.00945 -0.01079 1.89094 A21 1.93136 0.00067 0.00000 0.02000 0.01869 1.95005 A22 1.84891 -0.00215 0.00000 -0.01240 -0.01191 1.83699 A23 2.06414 -0.00695 0.00000 -0.04413 -0.04378 2.02036 A24 1.81551 0.01117 0.00000 0.06251 0.06286 1.87837 A25 2.13676 -0.02567 0.00000 -0.05526 -0.05612 2.08064 A26 1.90169 0.00983 0.00000 0.00543 0.00304 1.90473 A27 1.89400 -0.01211 0.00000 -0.05272 -0.05028 1.84372 A28 2.05420 0.00660 0.00000 -0.00973 -0.01185 2.04234 A29 1.56572 0.03140 0.00000 0.16583 0.16625 1.73197 A30 1.84890 -0.00721 0.00000 -0.02865 -0.03016 1.81873 D1 1.70643 0.00052 0.00000 0.01662 0.01682 1.72325 D2 -1.10105 -0.00541 0.00000 -0.05391 -0.05341 -1.15446 D3 -0.38926 0.00525 0.00000 0.04495 0.04476 -0.34450 D4 3.08644 -0.00068 0.00000 -0.02559 -0.02547 3.06098 D5 -2.44487 0.00133 0.00000 0.00829 0.00767 -2.43720 D6 1.03083 -0.00459 0.00000 -0.06224 -0.06256 0.96827 D7 -2.74219 -0.00544 0.00000 -0.02974 -0.02995 -2.77214 D8 -0.73661 -0.00910 0.00000 -0.05661 -0.05646 -0.79307 D9 1.24933 0.00406 0.00000 0.02379 0.02391 1.27324 D10 -0.71937 -0.00263 0.00000 -0.01641 -0.01665 -0.73602 D11 1.28621 -0.00629 0.00000 -0.04328 -0.04317 1.24305 D12 -3.01103 0.00687 0.00000 0.03711 0.03721 -2.97382 D13 1.32918 0.00216 0.00000 0.01903 0.01926 1.34843 D14 -2.94843 -0.00150 0.00000 -0.00784 -0.00726 -2.95569 D15 -0.96249 0.01166 0.00000 0.07256 0.07312 -0.88937 D16 2.78205 0.00213 0.00000 0.04448 0.04387 2.82592 D17 -0.35563 0.00494 0.00000 0.05272 0.05233 -0.30330 D18 0.00001 -0.00420 0.00000 -0.03051 -0.03095 -0.03094 D19 -3.13768 -0.00138 0.00000 -0.02227 -0.02249 3.12302 D20 1.77585 -0.00549 0.00000 -0.04034 -0.04085 1.73500 D21 -2.47851 -0.00705 0.00000 -0.04624 -0.04674 -2.52525 D22 -0.33563 -0.00962 0.00000 -0.05697 -0.05771 -0.39333 D23 -1.36208 -0.00284 0.00000 -0.03262 -0.03293 -1.39501 D24 0.66674 -0.00441 0.00000 -0.03852 -0.03882 0.62793 D25 2.80963 -0.00698 0.00000 -0.04925 -0.04978 2.75984 D26 0.33960 0.00336 0.00000 0.05201 0.05139 0.39099 D27 2.83848 -0.00599 0.00000 -0.03630 -0.03636 2.80212 D28 -1.43915 -0.01579 0.00000 -0.09546 -0.09550 -1.53465 D29 -1.76326 0.00548 0.00000 0.04919 0.04852 -1.71474 D30 0.73563 -0.00386 0.00000 -0.03912 -0.03923 0.69640 D31 2.74118 -0.01366 0.00000 -0.09828 -0.09838 2.64281 D32 2.49716 0.00659 0.00000 0.05408 0.05346 2.55061 D33 -1.28714 -0.00276 0.00000 -0.03423 -0.03430 -1.32144 D34 0.71841 -0.01256 0.00000 -0.09339 -0.09344 0.62497 D35 0.33508 -0.01042 0.00000 -0.07676 -0.07620 0.25888 D36 -2.11174 0.00005 0.00000 0.01571 0.01509 -2.09665 D37 2.28819 -0.01007 0.00000 -0.04120 -0.04285 2.24534 D38 -1.86443 -0.00360 0.00000 -0.03850 -0.03757 -1.90200 D39 1.97193 0.00687 0.00000 0.05397 0.05372 2.02565 D40 0.08867 -0.00325 0.00000 -0.00294 -0.00422 0.08445 D41 2.37497 -0.00520 0.00000 -0.04405 -0.04229 2.33268 D42 -0.07186 0.00528 0.00000 0.04842 0.04901 -0.02285 D43 -1.95511 -0.00485 0.00000 -0.00849 -0.00894 -1.96405 Item Value Threshold Converged? Maximum Force 0.113766 0.000450 NO RMS Force 0.014464 0.000300 NO Maximum Displacement 0.380677 0.001800 NO RMS Displacement 0.056259 0.001200 NO Predicted change in Energy=-3.412079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446857 0.109679 0.309962 2 1 0 1.444661 0.154667 1.413090 3 1 0 2.507946 0.163604 0.000841 4 6 0 0.671596 1.236811 -0.341247 5 1 0 1.260616 2.072328 -0.698724 6 6 0 -0.656453 1.291440 -0.166954 7 1 0 -1.236694 2.190228 -0.345986 8 6 0 -1.423631 0.088733 0.310506 9 1 0 -1.602088 0.209026 1.400439 10 1 0 -2.423480 0.038663 -0.159169 11 6 0 0.816991 -1.227017 -0.161252 12 1 0 1.168970 -1.420515 -1.193381 13 1 0 1.245661 -2.054539 0.455546 14 6 0 -0.689754 -1.239300 0.035855 15 1 0 -1.103637 -2.024821 0.694217 16 1 0 -1.006600 -1.553557 -1.004823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104047 0.000000 3 H 1.106515 1.767796 0.000000 4 C 1.515101 2.201446 2.154294 0.000000 5 H 2.214526 2.858505 2.385047 1.082970 0.000000 6 C 2.459252 2.864171 3.363569 1.340551 2.137222 7 H 3.458381 3.798358 4.271982 2.133213 2.524853 8 C 2.870565 3.073620 3.944465 2.476457 3.486886 9 H 3.239610 3.047260 4.342041 3.042934 4.009171 10 H 3.899312 4.177077 4.935603 3.323884 4.242579 11 C 1.550977 2.186681 2.195320 2.474668 3.372143 12 H 2.163043 3.057923 2.393419 2.834588 3.528885 13 H 2.178419 2.416005 2.592350 3.434736 4.285276 14 C 2.541650 2.897524 3.492084 2.850719 3.912853 15 H 3.347949 3.429398 4.279429 3.855111 4.931187 16 H 3.242601 3.843568 4.038816 3.323074 4.287307 6 7 8 9 10 6 C 0.000000 7 H 1.084689 0.000000 8 C 1.504338 2.209571 0.000000 9 H 2.126632 2.666209 1.110977 0.000000 10 H 2.166079 2.464263 1.105802 1.770900 0.000000 11 C 2.917824 3.991154 2.640860 3.217614 3.478879 12 H 3.426430 4.420720 3.355755 4.130625 4.013041 13 H 3.898861 4.982227 3.426335 3.758486 4.268719 14 C 2.539072 3.493795 1.541973 2.189084 2.162644 15 H 3.455312 4.343543 2.171806 2.395261 2.593881 16 H 2.986408 3.808271 2.145023 3.040821 2.292999 11 12 13 14 15 11 C 0.000000 12 H 1.107529 0.000000 13 H 1.117583 1.768284 0.000000 14 C 1.519632 2.235780 2.141632 0.000000 15 H 2.248807 3.015453 2.361578 1.105344 0.000000 16 H 2.035614 2.187775 2.730630 1.132325 1.765855 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 1.292117 0.556665 0.375757 2 1 0 1.248955 0.510674 1.478001 3 1 0 2.283322 0.978499 0.122890 4 6 0 0.204698 1.416830 -0.235117 5 1 0 0.494097 2.424492 -0.506575 6 6 0 -1.071032 1.020778 -0.122290 7 1 0 -1.910423 1.692045 -0.268486 8 6 0 -1.410552 -0.400426 0.235398 9 1 0 -1.644574 -0.432000 1.320989 10 1 0 -2.326670 -0.736755 -0.284612 11 6 0 1.148926 -0.870523 -0.214295 12 1 0 1.569470 -0.855827 -1.238769 13 1 0 1.811351 -1.558944 0.365584 14 6 0 -0.273993 -1.389760 -0.091914 15 1 0 -0.421702 -2.317051 0.491265 16 1 0 -0.444810 -1.706517 -1.165527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6747230 4.5228047 2.5682532 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 146.3030373833 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979309 0.006662 -0.002198 0.202251 Ang= 23.35 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) = 0.985980487386E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0005 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 -0.001942807 -0.005518097 -0.023105914 2 1 -0.003442071 0.004673336 -0.001246270 3 1 0.000219253 -0.001663459 0.001330487 4 6 0.001657877 0.006388364 0.031151615 5 1 -0.000509937 -0.001146066 -0.004292579 6 6 0.000923140 -0.004633208 -0.005480586 7 1 -0.001258567 -0.001476416 -0.005504259 8 6 0.009079007 0.002718608 0.006788044 9 1 0.000131984 -0.001279515 0.000144748 10 1 -0.000213629 0.001964395 -0.000256726 11 6 0.020810734 0.001639383 0.029177890 12 1 -0.008421520 0.000222090 0.000571902 13 1 0.001084273 0.001909698 -0.003408757 14 6 -0.018410299 -0.005035532 -0.034431976 15 1 0.009407175 0.002691516 0.002852364 16 1 -0.009114610 -0.001455097 0.005710016 ------------------------------------------------------------------- Cartesian Forces: Max 0.034431976 RMS 0.010222798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009385173 RMS 0.003449437 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= -2.80D-02 DEPred=-3.41D-02 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 5.0454D-01 1.2969D+00 Trust test= 8.22D-01 RLast= 4.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00605 0.00830 0.01286 0.01513 0.01827 Eigenvalues --- 0.02924 0.03336 0.03957 0.04772 0.05308 Eigenvalues --- 0.05483 0.05799 0.05936 0.07913 0.08465 Eigenvalues --- 0.08646 0.09460 0.10001 0.10840 0.11643 Eigenvalues --- 0.13030 0.15336 0.15999 0.19486 0.20100 Eigenvalues --- 0.21644 0.26988 0.27707 0.28435 0.31252 Eigenvalues --- 0.32502 0.32507 0.32816 0.32976 0.33031 Eigenvalues --- 0.33032 0.33033 0.33418 0.35478 0.35480 Eigenvalues --- 0.48872 0.57194 RFO step: Lambda=-1.71711525D-02 EMin= 6.04605255D-03 Quartic linear search produced a step of 0.43139. Iteration 1 RMS(Cart)= 0.04733176 RMS(Int)= 0.00373740 Iteration 2 RMS(Cart)= 0.00353300 RMS(Int)= 0.00248352 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00248351 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00248351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08635 -0.00105 -0.00557 0.00183 -0.00373 2.08261 R2 2.09101 -0.00024 0.00045 -0.00144 -0.00099 2.09002 R3 2.86313 -0.00724 -0.01688 -0.01716 -0.03408 2.82905 R4 2.93092 -0.00559 0.00893 -0.02374 -0.01540 2.91552 R5 2.04652 0.00026 -0.00109 0.00211 0.00102 2.04754 R6 2.53327 -0.00378 0.00236 -0.01149 -0.00908 2.52419 R7 2.04977 0.00036 0.00031 0.00098 0.00129 2.05105 R8 2.84279 -0.00274 0.00326 -0.01602 -0.01260 2.83019 R9 2.09944 -0.00002 0.00008 -0.00016 -0.00008 2.09937 R10 2.08966 0.00021 -0.00013 0.00098 0.00085 2.09051 R11 2.91391 0.00027 0.00158 -0.00679 -0.00474 2.90917 R12 2.09293 -0.00325 -0.00007 -0.01272 -0.01279 2.08013 R13 2.11193 -0.00288 0.00965 -0.02169 -0.01204 2.09989 R14 2.87169 0.00905 0.08166 -0.05991 0.02171 2.89340 R15 2.08880 -0.00374 -0.00033 -0.01428 -0.01461 2.07419 R16 2.13978 -0.00229 0.02014 -0.03076 -0.01062 2.12916 A1 1.85361 0.00110 0.00145 0.00090 0.00227 1.85588 A2 1.98027 -0.00579 -0.02544 -0.06679 -0.09142 1.88884 A3 1.91546 -0.00016 0.00179 -0.01171 -0.00777 1.90769 A4 1.91172 0.00081 0.00405 0.02797 0.03115 1.94287 A5 1.92470 -0.00077 0.00510 -0.00236 0.00062 1.92532 A6 1.87839 0.00474 0.01378 0.05150 0.06227 1.94066 A7 2.02363 0.00048 -0.00245 0.02164 0.01221 2.03585 A8 2.07299 0.00190 0.01074 0.01712 0.01678 2.08977 A9 2.15352 -0.00088 0.00061 0.00958 0.00318 2.15669 A10 2.14392 0.00052 -0.00353 0.00341 0.00097 2.14489 A11 2.11053 -0.00047 0.00841 -0.00381 0.00237 2.11289 A12 2.02868 -0.00005 -0.00490 0.00042 -0.00337 2.02531 A13 1.88255 -0.00244 -0.00600 0.01379 0.00677 1.88932 A14 1.94175 -0.00046 0.00130 -0.02258 -0.02008 1.92168 A15 1.97069 0.00393 0.00835 0.00699 0.01451 1.98519 A16 1.85080 0.00056 0.00024 -0.00100 -0.00073 1.85007 A17 1.92244 0.00044 0.00482 0.00558 0.01114 1.93358 A18 1.89197 -0.00220 -0.00901 -0.00308 -0.01257 1.87940 A19 1.88036 0.00160 -0.00588 0.02034 0.01453 1.89489 A20 1.89094 0.00033 -0.00465 0.00918 0.00228 1.89322 A21 1.95005 0.00221 0.00806 0.03138 0.03729 1.98734 A22 1.83699 0.00075 -0.00514 0.01209 0.00778 1.84477 A23 2.02036 -0.00692 -0.01889 -0.08648 -0.10473 1.91564 A24 1.87837 0.00229 0.02712 0.01698 0.04393 1.92230 A25 2.08064 -0.00699 -0.02421 -0.01318 -0.04330 2.03733 A26 1.90473 0.00528 0.00131 0.00786 -0.00153 1.90320 A27 1.84372 -0.00049 -0.02169 0.03842 0.01722 1.86095 A28 2.04234 -0.00402 -0.00511 -0.09297 -0.10115 1.94119 A29 1.73197 0.00939 0.07172 0.07642 0.15003 1.88200 A30 1.81873 -0.00167 -0.01301 0.01576 0.00659 1.82532 D1 1.72325 0.00097 0.00726 0.06314 0.07143 1.79468 D2 -1.15446 -0.00474 -0.02304 -0.12703 -0.14913 -1.30359 D3 -0.34450 0.00273 0.01931 0.08548 0.10574 -0.23875 D4 3.06098 -0.00297 -0.01099 -0.10468 -0.11482 2.94616 D5 -2.43720 0.00040 0.00331 0.04188 0.04412 -2.39308 D6 0.96827 -0.00531 -0.02699 -0.14828 -0.17644 0.79184 D7 -2.77214 -0.00482 -0.01292 -0.03809 -0.05138 -2.82351 D8 -0.79307 -0.00299 -0.02436 -0.00936 -0.03372 -0.82679 D9 1.27324 0.00134 0.01032 0.03589 0.04687 1.32012 D10 -0.73602 -0.00404 -0.00718 -0.04533 -0.05285 -0.78887 D11 1.24305 -0.00221 -0.01862 -0.01660 -0.03519 1.20785 D12 -2.97382 0.00212 0.01605 0.02865 0.04540 -2.92842 D13 1.34843 -0.00064 0.00831 0.01825 0.02702 1.37545 D14 -2.95569 0.00118 -0.00313 0.04698 0.04468 -2.91101 D15 -0.88937 0.00552 0.03154 0.09223 0.12527 -0.76410 D16 2.82592 0.00420 0.01892 0.15863 0.17622 3.00215 D17 -0.30330 0.00478 0.02257 0.15669 0.17867 -0.12463 D18 -0.03094 -0.00222 -0.01335 -0.04861 -0.06203 -0.09297 D19 3.12302 -0.00164 -0.00970 -0.05054 -0.05959 3.06343 D20 1.73500 -0.00259 -0.01762 -0.09253 -0.11125 1.62374 D21 -2.52525 -0.00361 -0.02016 -0.09796 -0.11913 -2.64439 D22 -0.39333 -0.00397 -0.02489 -0.11371 -0.14001 -0.53334 D23 -1.39501 -0.00206 -0.01420 -0.09437 -0.10900 -1.50401 D24 0.62793 -0.00308 -0.01674 -0.09980 -0.11688 0.51105 D25 2.75984 -0.00343 -0.02148 -0.11555 -0.13775 2.62209 D26 0.39099 0.00321 0.02217 0.07669 0.09739 0.48838 D27 2.80212 -0.00483 -0.01569 -0.07929 -0.09616 2.70596 D28 -1.53465 -0.00467 -0.04120 -0.03923 -0.08083 -1.61548 D29 -1.71474 0.00336 0.02093 0.05036 0.07029 -1.64445 D30 0.69640 -0.00468 -0.01693 -0.10562 -0.12326 0.57313 D31 2.64281 -0.00452 -0.04244 -0.06556 -0.10793 2.53487 D32 2.55061 0.00370 0.02306 0.05026 0.07230 2.62292 D33 -1.32144 -0.00434 -0.01479 -0.10572 -0.12124 -1.44268 D34 0.62497 -0.00418 -0.04031 -0.06567 -0.10591 0.51906 D35 0.25888 -0.00547 -0.03287 -0.07847 -0.10988 0.14900 D36 -2.09665 -0.00036 0.00651 0.04570 0.04688 -2.04977 D37 2.24534 -0.00262 -0.01849 0.01506 -0.00368 2.24165 D38 -1.90200 -0.00397 -0.01621 -0.06351 -0.07713 -1.97913 D39 2.02565 0.00114 0.02318 0.06066 0.07963 2.10528 D40 0.08445 -0.00112 -0.00182 0.03003 0.02907 0.11352 D41 2.33268 -0.00234 -0.01824 -0.03829 -0.05273 2.27995 D42 -0.02285 0.00277 0.02114 0.08588 0.10403 0.08118 D43 -1.96405 0.00051 -0.00385 0.05524 0.05347 -1.91058 Item Value Threshold Converged? Maximum Force 0.009385 0.000450 NO RMS Force 0.003449 0.000300 NO Maximum Displacement 0.220822 0.001800 NO RMS Displacement 0.047278 0.001200 NO Predicted change in Energy=-9.859308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452939 0.112644 0.297238 2 1 0 1.446127 0.177186 1.397397 3 1 0 2.514670 0.151576 -0.010058 4 6 0 0.686331 1.278677 -0.244881 5 1 0 1.269194 2.099164 -0.646211 6 6 0 -0.647271 1.287413 -0.169788 7 1 0 -1.246574 2.154388 -0.429059 8 6 0 -1.402464 0.083674 0.303197 9 1 0 -1.567902 0.184438 1.397115 10 1 0 -2.408406 0.061036 -0.156540 11 6 0 0.817729 -1.223910 -0.139158 12 1 0 1.116108 -1.431081 -1.178255 13 1 0 1.262103 -2.040360 0.469720 14 6 0 -0.708791 -1.251193 -0.023758 15 1 0 -1.039376 -2.012084 0.694928 16 1 0 -1.123454 -1.596138 -1.012966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102071 0.000000 3 H 1.105993 1.767305 0.000000 4 C 1.497069 2.118407 2.160630 0.000000 5 H 2.206836 2.810985 2.397707 1.083510 0.000000 6 C 2.451342 2.840949 3.363556 1.335743 2.135125 7 H 3.461733 3.807349 4.281795 2.130003 2.525726 8 C 2.855556 3.052948 3.930226 2.468094 3.478698 9 H 3.215643 3.014038 4.318404 2.995844 3.986286 10 H 3.888259 4.157600 4.926087 3.326838 4.233024 11 C 1.542825 2.172316 2.188204 2.508263 3.391717 12 H 2.161856 3.054409 2.413600 2.898048 3.573393 13 H 2.168315 2.410800 2.569765 3.443570 4.287308 14 C 2.576076 2.950190 3.515487 2.897499 3.940148 15 H 3.299130 3.385867 4.220151 3.832808 4.902093 16 H 3.357732 3.944271 4.158879 3.482791 4.417525 6 7 8 9 10 6 C 0.000000 7 H 1.085371 0.000000 8 C 1.497672 2.201898 0.000000 9 H 2.125865 2.705340 1.110937 0.000000 10 H 2.146106 2.409615 1.106250 1.770740 0.000000 11 C 2.907560 3.969670 2.614328 3.167778 3.472655 12 H 3.393629 4.358801 3.291259 4.055409 3.961377 13 H 3.889570 4.969625 3.411622 3.717354 4.275594 14 C 2.543547 3.471521 1.539464 2.194992 2.151340 15 H 3.433389 4.320389 2.162750 2.365822 2.626226 16 H 3.041803 3.797703 2.152185 3.029270 2.265125 11 12 13 14 15 11 C 0.000000 12 H 1.100759 0.000000 13 H 1.111212 1.763053 0.000000 14 C 1.531119 2.166905 2.179617 0.000000 15 H 2.183062 2.914188 2.312645 1.097612 0.000000 16 H 2.161084 2.251710 2.843690 1.126704 1.759824 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 1.394332 0.262099 0.324394 2 1 0 1.358651 0.269398 1.425863 3 1 0 2.451410 0.430831 0.046303 4 6 0 0.516242 1.364821 -0.179765 5 1 0 1.014157 2.262719 -0.525965 6 6 0 -0.811609 1.225949 -0.138097 7 1 0 -1.496482 2.035365 -0.370100 8 6 0 -1.440486 -0.074691 0.256708 9 1 0 -1.637638 -0.048206 1.349690 10 1 0 -2.428636 -0.182154 -0.228886 11 6 0 0.917251 -1.111147 -0.192228 12 1 0 1.257025 -1.231747 -1.232266 13 1 0 1.435692 -1.904906 0.387391 14 6 0 -0.599211 -1.308626 -0.116939 15 1 0 -0.859202 -2.136333 0.555414 16 1 0 -0.954086 -1.645402 -1.131881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6185023 4.5914064 2.5567918 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 146.3914848165 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993596 0.004591 -0.006713 0.112699 Ang= 12.98 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) = -0.270979756294E-03 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 0.000128661 -0.003861676 -0.005602267 2 1 0.000818700 0.000037954 0.004650993 3 1 -0.000379649 -0.000894841 -0.000279399 4 6 0.001155578 0.002492960 0.002732343 5 1 -0.000171757 0.001291676 0.000617264 6 6 -0.001240297 0.000709387 -0.002163852 7 1 -0.000304764 -0.000470693 -0.002732647 8 6 0.000194502 0.001076216 0.002487332 9 1 0.000919080 -0.001613907 -0.000064985 10 1 -0.002069343 0.001512554 0.000612829 11 6 0.005205787 0.001654561 0.006626923 12 1 0.000052998 -0.000399710 -0.003131820 13 1 -0.001604808 0.001050432 -0.001225410 14 6 -0.007051409 -0.001715649 -0.012098876 15 1 0.001026700 -0.001966578 0.003728186 16 1 0.003320021 0.001097314 0.005843385 ------------------------------------------------------------------- Cartesian Forces: Max 0.012098876 RMS 0.003136379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006688107 RMS 0.001356441 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.01D-02 DEPred=-9.86D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.89D-01 DXNew= 8.4853D-01 2.0685D+00 Trust test= 1.03D+00 RLast= 6.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00581 0.00782 0.01310 0.01489 0.01798 Eigenvalues --- 0.03019 0.03247 0.03914 0.04343 0.05241 Eigenvalues --- 0.05433 0.05742 0.05874 0.07697 0.08978 Eigenvalues --- 0.09084 0.09596 0.10151 0.10317 0.11916 Eigenvalues --- 0.12814 0.15981 0.16001 0.19756 0.20606 Eigenvalues --- 0.21538 0.26641 0.28046 0.28526 0.31286 Eigenvalues --- 0.32507 0.32583 0.32901 0.33009 0.33022 Eigenvalues --- 0.33032 0.33175 0.33913 0.35478 0.35483 Eigenvalues --- 0.48315 0.57204 RFO step: Lambda=-1.55357707D-03 EMin= 5.80967397D-03 Quartic linear search produced a step of 0.15046. Iteration 1 RMS(Cart)= 0.02675756 RMS(Int)= 0.00076644 Iteration 2 RMS(Cart)= 0.00073242 RMS(Int)= 0.00054382 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00054382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08261 0.00464 -0.00056 0.01638 0.01582 2.09843 R2 2.09002 -0.00032 -0.00015 -0.00098 -0.00113 2.08890 R3 2.82905 0.00275 -0.00513 0.01506 0.00988 2.83893 R4 2.91552 -0.00223 -0.00232 -0.00363 -0.00595 2.90957 R5 2.04754 0.00066 0.00015 0.00196 0.00212 2.04965 R6 2.52419 0.00215 -0.00137 0.00534 0.00380 2.52798 R7 2.05105 0.00045 0.00019 0.00131 0.00150 2.05256 R8 2.83019 0.00196 -0.00190 0.00671 0.00469 2.83488 R9 2.09937 -0.00035 -0.00001 -0.00120 -0.00122 2.09815 R10 2.09051 0.00160 0.00013 0.00540 0.00553 2.09604 R11 2.90917 0.00222 -0.00071 0.00635 0.00579 2.91495 R12 2.08013 0.00305 -0.00192 0.01183 0.00990 2.09003 R13 2.09989 -0.00209 -0.00181 -0.00558 -0.00739 2.09249 R14 2.89340 0.00278 0.00327 0.00803 0.01148 2.90488 R15 2.07419 0.00350 -0.00220 0.01348 0.01128 2.08547 R16 2.12916 -0.00669 -0.00160 -0.02128 -0.02288 2.10628 A1 1.85588 -0.00004 0.00034 -0.00325 -0.00297 1.85291 A2 1.88884 0.00019 -0.01376 0.01522 0.00159 1.89043 A3 1.90769 -0.00034 -0.00117 0.00291 0.00209 1.90978 A4 1.94287 0.00042 0.00469 -0.00261 0.00223 1.94510 A5 1.92532 -0.00050 0.00009 -0.01279 -0.01288 1.91245 A6 1.94066 0.00025 0.00937 0.00106 0.00960 1.95026 A7 2.03585 0.00071 0.00184 0.00329 0.00419 2.04004 A8 2.08977 -0.00001 0.00252 0.00290 0.00259 2.09235 A9 2.15669 -0.00067 0.00048 -0.00547 -0.00593 2.15077 A10 2.14489 -0.00005 0.00015 -0.00050 0.00026 2.14515 A11 2.11289 -0.00019 0.00036 -0.00144 -0.00243 2.11047 A12 2.02531 0.00023 -0.00051 0.00175 0.00186 2.02718 A13 1.88932 0.00087 0.00102 0.00336 0.00419 1.89351 A14 1.92168 -0.00052 -0.00302 0.00288 0.00027 1.92195 A15 1.98519 -0.00030 0.00218 -0.00604 -0.00452 1.98067 A16 1.85007 -0.00023 -0.00011 -0.00245 -0.00255 1.84752 A17 1.93358 -0.00095 0.00168 -0.01685 -0.01486 1.91872 A18 1.87940 0.00110 -0.00189 0.01929 0.01745 1.89685 A19 1.89489 0.00019 0.00219 0.00094 0.00318 1.89807 A20 1.89322 0.00000 0.00034 0.00067 0.00080 1.89402 A21 1.98734 0.00106 0.00561 0.00705 0.01242 1.99976 A22 1.84477 0.00034 0.00117 0.00115 0.00236 1.84714 A23 1.91564 -0.00095 -0.01576 0.00081 -0.01498 1.90066 A24 1.92230 -0.00067 0.00661 -0.01090 -0.00430 1.91800 A25 2.03733 -0.00065 -0.00652 -0.00721 -0.01494 2.02239 A26 1.90320 0.00080 -0.00023 0.00084 -0.00155 1.90165 A27 1.86095 0.00108 0.00259 0.01675 0.01933 1.88028 A28 1.94119 -0.00121 -0.01522 -0.01168 -0.02738 1.91381 A29 1.88200 -0.00021 0.02257 -0.00598 0.01689 1.89889 A30 1.82532 0.00039 0.00099 0.01054 0.01232 1.83765 D1 1.79468 -0.00013 0.01075 -0.03761 -0.02664 1.76804 D2 -1.30359 -0.00071 -0.02244 -0.05547 -0.07778 -1.38136 D3 -0.23875 -0.00043 0.01591 -0.04133 -0.02525 -0.26400 D4 2.94616 -0.00102 -0.01727 -0.05920 -0.07638 2.86978 D5 -2.39308 -0.00027 0.00664 -0.02367 -0.01714 -2.41022 D6 0.79184 -0.00086 -0.02655 -0.04153 -0.06827 0.72356 D7 -2.82351 0.00007 -0.00773 0.02851 0.02071 -2.80281 D8 -0.82679 0.00058 -0.00507 0.03071 0.02557 -0.80122 D9 1.32012 0.00044 0.00705 0.02197 0.02920 1.34931 D10 -0.78887 -0.00046 -0.00795 0.01890 0.01097 -0.77789 D11 1.20785 0.00005 -0.00529 0.02110 0.01583 1.22369 D12 -2.92842 -0.00009 0.00683 0.01236 0.01946 -2.90896 D13 1.37545 -0.00010 0.00407 0.00712 0.01133 1.38678 D14 -2.91101 0.00040 0.00672 0.00931 0.01619 -2.89482 D15 -0.76410 0.00026 0.01885 0.00058 0.01982 -0.74429 D16 3.00215 0.00113 0.02651 0.05325 0.07938 3.08152 D17 -0.12463 0.00130 0.02688 0.06929 0.09593 -0.02870 D18 -0.09297 0.00046 -0.00933 0.03383 0.02457 -0.06840 D19 3.06343 0.00064 -0.00896 0.04987 0.04112 3.10456 D20 1.62374 -0.00152 -0.01674 -0.08146 -0.09851 1.52524 D21 -2.64439 -0.00159 -0.01792 -0.08094 -0.09904 -2.74343 D22 -0.53334 -0.00075 -0.02107 -0.05807 -0.07940 -0.61275 D23 -1.50401 -0.00136 -0.01640 -0.06645 -0.08302 -1.58702 D24 0.51105 -0.00142 -0.01758 -0.06593 -0.08355 0.42750 D25 2.62209 -0.00058 -0.02073 -0.04306 -0.06391 2.55818 D26 0.48838 0.00055 0.01465 0.01820 0.03235 0.52073 D27 2.70596 -0.00094 -0.01447 -0.00307 -0.01784 2.68812 D28 -1.61548 0.00043 -0.01216 0.01782 0.00551 -1.60997 D29 -1.64445 0.00034 0.01057 0.03096 0.04120 -1.60325 D30 0.57313 -0.00114 -0.01855 0.00969 -0.00899 0.56414 D31 2.53487 0.00022 -0.01624 0.03057 0.01437 2.54924 D32 2.62292 0.00049 0.01088 0.03184 0.04238 2.66530 D33 -1.44268 -0.00100 -0.01824 0.01057 -0.00781 -1.45049 D34 0.51906 0.00036 -0.01594 0.03145 0.01555 0.53461 D35 0.14900 -0.00014 -0.01653 0.00673 -0.00953 0.13947 D36 -2.04977 0.00038 0.00705 0.02221 0.02817 -2.02161 D37 2.24165 0.00067 -0.00055 0.01917 0.01860 2.26025 D38 -1.97913 -0.00042 -0.01160 -0.00002 -0.01105 -1.99018 D39 2.10528 0.00010 0.01198 0.01546 0.02664 2.13192 D40 0.11352 0.00039 0.00437 0.01242 0.01708 0.13060 D41 2.27995 0.00011 -0.00793 0.00441 -0.00288 2.27708 D42 0.08118 0.00063 0.01565 0.01989 0.03481 0.11600 D43 -1.91058 0.00092 0.00804 0.01685 0.02525 -1.88533 Item Value Threshold Converged? Maximum Force 0.006688 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.146815 0.001800 NO RMS Displacement 0.026733 0.001200 NO Predicted change in Energy=-1.002508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453290 0.110965 0.302793 2 1 0 1.468763 0.162160 1.411948 3 1 0 2.509689 0.140038 -0.021366 4 6 0 0.687417 1.295640 -0.213806 5 1 0 1.269488 2.127772 -0.594821 6 6 0 -0.650171 1.283587 -0.196676 7 1 0 -1.251970 2.132969 -0.506750 8 6 0 -1.403976 0.085056 0.299074 9 1 0 -1.530559 0.178549 1.398159 10 1 0 -2.429086 0.077063 -0.124436 11 6 0 0.814361 -1.218219 -0.139525 12 1 0 1.110107 -1.424269 -1.185141 13 1 0 1.251190 -2.036741 0.464888 14 6 0 -0.719122 -1.255034 -0.039336 15 1 0 -1.024462 -2.011440 0.703975 16 1 0 -1.133998 -1.612667 -1.010059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110443 0.000000 3 H 1.105396 1.771554 0.000000 4 C 1.502296 2.130342 2.166362 0.000000 5 H 2.215177 2.816108 2.412061 1.084630 0.000000 6 C 2.459484 2.887066 3.364989 1.337752 2.134539 7 H 3.473082 3.868834 4.284559 2.132641 2.523001 8 C 2.857387 3.081731 3.927146 2.470321 3.481257 9 H 3.179269 2.999398 4.282538 2.960699 3.951165 10 H 3.905959 4.190578 4.940251 3.347462 4.255128 11 C 1.539677 2.177328 2.175536 2.518158 3.407358 12 H 2.165332 3.064353 2.400054 2.918915 3.604286 13 H 2.163275 2.404044 2.560982 3.447207 4.297266 14 C 2.588896 2.983539 3.517353 2.918001 3.963144 15 H 3.287066 3.382593 4.200618 3.835314 4.907357 16 H 3.374693 3.973726 4.162444 3.522758 4.465429 6 7 8 9 10 6 C 0.000000 7 H 1.086166 0.000000 8 C 1.500156 2.205993 0.000000 9 H 2.130655 2.743364 1.110294 0.000000 10 H 2.150688 2.399690 1.109177 1.770860 0.000000 11 C 2.899509 3.954117 2.609965 3.132744 3.492554 12 H 3.377591 4.323605 3.286574 4.026857 3.988104 13 H 3.882966 4.959473 3.402856 3.676498 4.284846 14 C 2.544427 3.461353 1.542527 2.186317 2.169263 15 H 3.436346 4.323626 2.168703 2.352462 2.649732 16 H 3.046961 3.781141 2.160783 3.027413 2.305812 11 12 13 14 15 11 C 0.000000 12 H 1.105999 0.000000 13 H 1.107300 1.765678 0.000000 14 C 1.537194 2.165083 2.178862 0.000000 15 H 2.173008 2.910311 2.288317 1.103582 0.000000 16 H 2.170144 2.258795 2.836271 1.114597 1.763216 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 1.421277 0.086864 0.315745 2 1 0 1.420457 0.085402 1.426187 3 1 0 2.482808 0.116254 0.008843 4 6 0 0.679401 1.305337 -0.155252 5 1 0 1.278373 2.146209 -0.487802 6 6 0 -0.658334 1.311426 -0.158314 7 1 0 -1.243840 2.182937 -0.436539 8 6 0 -1.435688 0.101614 0.268935 9 1 0 -1.577810 0.144884 1.369244 10 1 0 -2.454210 0.128142 -0.169453 11 6 0 0.771376 -1.210771 -0.198432 12 1 0 1.080293 -1.371381 -1.248198 13 1 0 1.187855 -2.063024 0.372815 14 6 0 -0.763818 -1.230562 -0.122582 15 1 0 -1.090644 -2.016826 0.579463 16 1 0 -1.168559 -1.536047 -1.115150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920348 4.5863618 2.5494341 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 146.2516835233 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998129 -0.000387 -0.003136 0.061062 Ang= -7.01 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) = -0.145855817263E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 -0.001493044 0.000612980 -0.000843336 2 1 0.000293674 -0.000016373 0.000326731 3 1 -0.000027752 0.000419444 -0.000213786 4 6 -0.000238532 -0.002418518 -0.000427848 5 1 -0.000033012 0.000311024 0.001246681 6 6 0.000824210 0.000035490 0.000903013 7 1 0.000243138 -0.000730549 -0.001429610 8 6 0.000025004 0.000006785 -0.000595161 9 1 0.000689737 -0.000465016 0.000066071 10 1 0.000279362 0.000242141 0.000803158 11 6 0.001003296 0.001098812 0.001081140 12 1 0.000204808 0.000309047 -0.000827243 13 1 -0.000796898 -0.000185108 -0.000446541 14 6 -0.002870559 0.000473445 -0.003119208 15 1 -0.000168778 -0.000301743 0.001306027 16 1 0.002065346 0.000608136 0.002169910 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119208 RMS 0.001039580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002853707 RMS 0.000561645 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 Update second derivatives using D2CorX and points 3 4 DE= -1.19D-03 DEPred=-1.00D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 1.4270D+00 9.3656D-01 Trust test= 1.18D+00 RLast= 3.12D-01 DXMaxT set to 9.37D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.00722 0.01165 0.01358 0.01801 Eigenvalues --- 0.03050 0.03249 0.03959 0.04385 0.05221 Eigenvalues --- 0.05411 0.05755 0.05842 0.07905 0.09044 Eigenvalues --- 0.09214 0.09558 0.09865 0.10343 0.11927 Eigenvalues --- 0.12787 0.15988 0.16025 0.19699 0.20705 Eigenvalues --- 0.21605 0.26254 0.28164 0.29299 0.31005 Eigenvalues --- 0.32279 0.32507 0.32782 0.32910 0.33029 Eigenvalues --- 0.33032 0.33185 0.34374 0.35479 0.35702 Eigenvalues --- 0.48330 0.58009 RFO step: Lambda=-3.49925093D-04 EMin= 5.68867810D-03 Quartic linear search produced a step of 0.35457. Iteration 1 RMS(Cart)= 0.02213849 RMS(Int)= 0.00037666 Iteration 2 RMS(Cart)= 0.00041616 RMS(Int)= 0.00016002 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09843 0.00033 0.00561 -0.00151 0.00410 2.10253 R2 2.08890 0.00005 -0.00040 0.00039 -0.00001 2.08889 R3 2.83893 -0.00230 0.00350 -0.01280 -0.00928 2.82965 R4 2.90957 -0.00101 -0.00211 -0.00230 -0.00435 2.90522 R5 2.04965 -0.00022 0.00075 -0.00121 -0.00045 2.04920 R6 2.52798 -0.00124 0.00135 -0.00388 -0.00265 2.52533 R7 2.05256 -0.00030 0.00053 -0.00136 -0.00083 2.05173 R8 2.83488 -0.00060 0.00166 -0.00431 -0.00279 2.83210 R9 2.09815 -0.00005 -0.00043 -0.00001 -0.00044 2.09771 R10 2.09604 -0.00057 0.00196 -0.00323 -0.00127 2.09477 R11 2.91495 -0.00125 0.00205 -0.00748 -0.00540 2.90956 R12 2.09003 0.00078 0.00351 0.00143 0.00494 2.09497 R13 2.09249 -0.00042 -0.00262 -0.00024 -0.00286 2.08964 R14 2.90488 0.00017 0.00407 0.00200 0.00620 2.91107 R15 2.08547 0.00113 0.00400 0.00259 0.00659 2.09206 R16 2.10628 -0.00285 -0.00811 -0.00723 -0.01534 2.09094 A1 1.85291 -0.00010 -0.00105 0.00110 0.00001 1.85292 A2 1.89043 0.00023 0.00056 0.00357 0.00418 1.89461 A3 1.90978 0.00006 0.00074 0.00419 0.00495 1.91473 A4 1.94510 -0.00025 0.00079 -0.00640 -0.00551 1.93959 A5 1.91245 0.00042 -0.00457 0.00477 0.00028 1.91272 A6 1.95026 -0.00034 0.00341 -0.00666 -0.00350 1.94676 A7 2.04004 -0.00034 0.00149 -0.00152 0.00009 2.04012 A8 2.09235 0.00052 0.00092 0.00008 0.00031 2.09266 A9 2.15077 -0.00017 -0.00210 0.00160 -0.00037 2.15039 A10 2.14515 -0.00021 0.00009 0.00087 0.00129 2.14644 A11 2.11047 0.00014 -0.00086 -0.00330 -0.00488 2.10559 A12 2.02718 0.00008 0.00066 0.00273 0.00373 2.03091 A13 1.89351 0.00033 0.00149 -0.00166 -0.00026 1.89325 A14 1.92195 0.00012 0.00010 0.00576 0.00609 1.92804 A15 1.98067 -0.00045 -0.00160 -0.00515 -0.00725 1.97342 A16 1.84752 -0.00003 -0.00090 0.00183 0.00092 1.84845 A17 1.91872 -0.00015 -0.00527 -0.00460 -0.00974 1.90898 A18 1.89685 0.00021 0.00619 0.00425 0.01056 1.90741 A19 1.89807 -0.00011 0.00113 -0.00352 -0.00240 1.89567 A20 1.89402 0.00040 0.00028 0.00720 0.00755 1.90157 A21 1.99976 0.00007 0.00440 -0.00184 0.00252 2.00228 A22 1.84714 0.00009 0.00084 0.00134 0.00214 1.84927 A23 1.90066 0.00004 -0.00531 0.00072 -0.00461 1.89604 A24 1.91800 -0.00049 -0.00153 -0.00367 -0.00520 1.91280 A25 2.02239 -0.00020 -0.00530 -0.00526 -0.01086 2.01153 A26 1.90165 -0.00006 -0.00055 -0.00294 -0.00389 1.89776 A27 1.88028 0.00061 0.00685 0.00656 0.01352 1.89380 A28 1.91381 0.00008 -0.00971 0.00229 -0.00749 1.90632 A29 1.89889 -0.00063 0.00599 -0.00471 0.00133 1.90022 A30 1.83765 0.00024 0.00437 0.00513 0.00953 1.84718 D1 1.76804 -0.00033 -0.00945 -0.01482 -0.02424 1.74380 D2 -1.38136 0.00009 -0.02758 0.00695 -0.02063 -1.40200 D3 -0.26400 -0.00021 -0.00895 -0.01469 -0.02365 -0.28765 D4 2.86978 0.00021 -0.02708 0.00707 -0.02004 2.84974 D5 -2.41022 -0.00032 -0.00608 -0.01138 -0.01751 -2.42772 D6 0.72356 0.00010 -0.02421 0.01038 -0.01390 0.70966 D7 -2.80281 -0.00003 0.00734 -0.01497 -0.00767 -2.81047 D8 -0.80122 0.00023 0.00907 -0.01144 -0.00242 -0.80364 D9 1.34931 -0.00005 0.01035 -0.01199 -0.00161 1.34770 D10 -0.77789 0.00013 0.00389 -0.00857 -0.00467 -0.78256 D11 1.22369 0.00038 0.00561 -0.00504 0.00058 1.22427 D12 -2.90896 0.00010 0.00690 -0.00559 0.00138 -2.90758 D13 1.38678 -0.00014 0.00402 -0.01799 -0.01395 1.37283 D14 -2.89482 0.00012 0.00574 -0.01445 -0.00870 -2.90352 D15 -0.74429 -0.00016 0.00703 -0.01500 -0.00790 -0.75218 D16 3.08152 0.00031 0.02814 0.02118 0.04922 3.13074 D17 -0.02870 0.00017 0.03401 0.00889 0.04280 0.01410 D18 -0.06840 0.00076 0.00871 0.04437 0.05307 -0.01534 D19 3.10456 0.00061 0.01458 0.03208 0.04665 -3.13198 D20 1.52524 -0.00062 -0.03493 -0.03544 -0.07048 1.45476 D21 -2.74343 -0.00041 -0.03512 -0.03106 -0.06618 -2.80961 D22 -0.61275 -0.00037 -0.02815 -0.02488 -0.05307 -0.66582 D23 -1.58702 -0.00075 -0.02943 -0.04692 -0.07645 -1.66348 D24 0.42750 -0.00054 -0.02962 -0.04254 -0.07216 0.35533 D25 2.55818 -0.00050 -0.02266 -0.03636 -0.05905 2.49913 D26 0.52073 -0.00003 0.01147 0.01693 0.02819 0.54891 D27 2.68812 -0.00011 -0.00633 0.01367 0.00724 2.69537 D28 -1.60997 0.00046 0.00196 0.02159 0.02349 -1.58647 D29 -1.60325 -0.00003 0.01461 0.02602 0.04048 -1.56277 D30 0.56414 -0.00011 -0.00319 0.02276 0.01953 0.58368 D31 2.54924 0.00046 0.00509 0.03068 0.03578 2.58503 D32 2.66530 -0.00003 0.01503 0.02396 0.03883 2.70413 D33 -1.45049 -0.00011 -0.00277 0.02070 0.01789 -1.43260 D34 0.53461 0.00045 0.00551 0.02862 0.03414 0.56874 D35 0.13947 0.00008 -0.00338 0.00103 -0.00234 0.13713 D36 -2.02161 0.00024 0.00999 0.00706 0.01685 -2.00476 D37 2.26025 0.00025 0.00660 0.00230 0.00882 2.26908 D38 -1.99018 0.00014 -0.00392 0.00632 0.00251 -1.98768 D39 2.13192 0.00029 0.00945 0.01235 0.02170 2.15362 D40 0.13060 0.00031 0.00606 0.00759 0.01367 0.14427 D41 2.27708 0.00028 -0.00102 0.00633 0.00537 2.28245 D42 0.11600 0.00044 0.01234 0.01236 0.02456 0.14056 D43 -1.88533 0.00045 0.00895 0.00760 0.01653 -1.86879 Item Value Threshold Converged? Maximum Force 0.002854 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.123265 0.001800 NO RMS Displacement 0.022189 0.001200 NO Predicted change in Energy=-2.594945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446893 0.111394 0.311673 2 1 0 1.460467 0.159016 1.423184 3 1 0 2.503714 0.144550 -0.010692 4 6 0 0.687129 1.293054 -0.206596 5 1 0 1.271623 2.133628 -0.563951 6 6 0 -0.649037 1.273574 -0.216929 7 1 0 -1.249545 2.105523 -0.571979 8 6 0 -1.399655 0.085129 0.302897 9 1 0 -1.483948 0.177230 1.405913 10 1 0 -2.439101 0.084348 -0.082251 11 6 0 0.810629 -1.212307 -0.142754 12 1 0 1.106064 -1.404450 -1.193856 13 1 0 1.241576 -2.040152 0.450309 14 6 0 -0.726346 -1.254346 -0.047888 15 1 0 -1.024608 -2.009941 0.704255 16 1 0 -1.134892 -1.610820 -1.012415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112613 0.000000 3 H 1.105390 1.773295 0.000000 4 C 1.497387 2.130793 2.158106 0.000000 5 H 2.210627 2.807750 2.404283 1.084390 0.000000 6 C 2.454182 2.895206 3.355155 1.336348 2.132851 7 H 3.468165 3.887638 4.271698 2.131740 2.521337 8 C 2.846683 3.072588 3.916395 2.464413 3.476133 9 H 3.129141 2.944522 4.231936 2.925547 3.911653 10 H 3.906002 4.180734 4.943699 3.354063 4.266269 11 C 1.537374 2.180590 2.173715 2.509215 3.403704 12 H 2.163462 3.069027 2.398480 2.902882 3.597526 13 H 2.165762 2.414692 2.564846 3.442267 4.295354 14 C 2.591814 2.990618 3.520168 2.917593 3.966935 15 H 3.280625 3.375919 4.195478 3.830075 4.904099 16 H 3.374144 3.974965 4.162238 3.521589 4.473626 6 7 8 9 10 6 C 0.000000 7 H 1.085730 0.000000 8 C 1.498682 2.206792 0.000000 9 H 2.129005 2.772240 1.110060 0.000000 10 H 2.153305 2.395834 1.108507 1.770756 0.000000 11 C 2.883701 3.928937 2.601403 3.097461 3.499388 12 H 3.347623 4.272650 3.276849 3.996082 4.002546 13 H 3.873036 4.943417 3.393324 3.641215 4.283048 14 C 2.534744 3.440512 1.539671 2.176443 2.174123 15 H 3.430904 4.314674 2.165887 2.342442 2.646777 16 H 3.031267 3.744107 2.162496 3.027751 2.332330 11 12 13 14 15 11 C 0.000000 12 H 1.108611 0.000000 13 H 1.105787 1.767982 0.000000 14 C 1.540474 2.166449 2.176789 0.000000 15 H 2.172957 2.917054 2.280568 1.107069 0.000000 16 H 2.167989 2.257740 2.823382 1.106479 1.765903 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 1.415744 -0.114019 0.319009 2 1 0 1.417495 -0.120852 1.431600 3 1 0 2.470344 -0.230366 0.008895 4 6 0 0.856782 1.194082 -0.148534 5 1 0 1.570231 1.949433 -0.458916 6 6 0 -0.465956 1.382771 -0.172752 7 1 0 -0.924459 2.313466 -0.492736 8 6 0 -1.400068 0.302378 0.281378 9 1 0 -1.487971 0.355024 1.386699 10 1 0 -2.420392 0.480895 -0.113409 11 6 0 0.590355 -1.300301 -0.205383 12 1 0 0.870474 -1.486861 -1.261672 13 1 0 0.877923 -2.211698 0.350877 14 6 0 -0.936036 -1.107593 -0.127575 15 1 0 -1.360354 -1.841894 0.584015 16 1 0 -1.378216 -1.351052 -1.112207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6203449 4.5866953 2.5654651 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 146.4053629172 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997481 -0.000621 -0.001409 0.070915 Ang= -8.14 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) = -0.173562477946E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 0.000608062 -0.000455186 0.001785326 2 1 0.000197669 -0.000352057 -0.000661011 3 1 0.000512537 0.000025066 0.000087984 4 6 0.000204883 0.000628924 -0.001176636 5 1 0.000091605 0.000265490 0.000093990 6 6 -0.001291057 0.001350102 0.000336089 7 1 0.000106716 -0.000207260 -0.000428740 8 6 -0.001160788 -0.000113544 -0.000659467 9 1 0.000111840 0.000227650 0.000526018 10 1 0.000444943 -0.000143163 0.000479281 11 6 -0.000405772 -0.000711163 -0.000989500 12 1 0.000071754 0.000295751 0.000284606 13 1 -0.000096696 -0.000283041 -0.000139019 14 6 0.000462812 -0.000455154 0.001197510 15 1 -0.000234279 0.000193569 -0.000232050 16 1 0.000375770 -0.000265983 -0.000504382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785326 RMS 0.000601562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001767530 RMS 0.000340830 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 3 4 5 DE= -2.77D-04 DEPred=-2.59D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.5751D+00 6.7084D-01 Trust test= 1.07D+00 RLast= 2.24D-01 DXMaxT set to 9.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00483 0.00735 0.01127 0.01348 0.01790 Eigenvalues --- 0.03152 0.03286 0.04012 0.04421 0.05230 Eigenvalues --- 0.05406 0.05769 0.05891 0.07891 0.09041 Eigenvalues --- 0.09194 0.09486 0.09725 0.10320 0.11903 Eigenvalues --- 0.12751 0.15985 0.16026 0.19588 0.20748 Eigenvalues --- 0.21583 0.26643 0.28198 0.30064 0.31716 Eigenvalues --- 0.32396 0.32734 0.32907 0.32942 0.33027 Eigenvalues --- 0.33150 0.34191 0.34506 0.35517 0.35759 Eigenvalues --- 0.48313 0.58712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.23745925D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06895 -0.06895 Iteration 1 RMS(Cart)= 0.00948849 RMS(Int)= 0.00006055 Iteration 2 RMS(Cart)= 0.00006841 RMS(Int)= 0.00001243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10253 -0.00067 0.00028 -0.00166 -0.00138 2.10115 R2 2.08889 0.00047 0.00000 0.00147 0.00147 2.09036 R3 2.82965 0.00177 -0.00064 0.00696 0.00632 2.83597 R4 2.90522 0.00072 -0.00030 0.00209 0.00179 2.90701 R5 2.04920 0.00022 -0.00003 0.00067 0.00063 2.04983 R6 2.52533 0.00125 -0.00018 0.00245 0.00227 2.52760 R7 2.05173 -0.00008 -0.00006 -0.00026 -0.00032 2.05141 R8 2.83210 0.00078 -0.00019 0.00241 0.00222 2.83431 R9 2.09771 0.00053 -0.00003 0.00168 0.00165 2.09936 R10 2.09477 -0.00058 -0.00009 -0.00185 -0.00193 2.09284 R11 2.90956 0.00084 -0.00037 0.00288 0.00251 2.91206 R12 2.09497 -0.00030 0.00034 -0.00042 -0.00008 2.09489 R13 2.08964 0.00010 -0.00020 0.00015 -0.00004 2.08959 R14 2.91107 -0.00006 0.00043 0.00015 0.00058 2.91165 R15 2.09206 -0.00023 0.00045 -0.00004 0.00041 2.09247 R16 2.09094 0.00039 -0.00106 0.00013 -0.00093 2.09001 A1 1.85292 -0.00015 0.00000 -0.00178 -0.00179 1.85113 A2 1.89461 0.00034 0.00029 0.00495 0.00524 1.89985 A3 1.91473 -0.00012 0.00034 -0.00071 -0.00037 1.91436 A4 1.93959 0.00008 -0.00038 0.00060 0.00022 1.93981 A5 1.91272 0.00012 0.00002 0.00093 0.00096 1.91368 A6 1.94676 -0.00026 -0.00024 -0.00385 -0.00411 1.94265 A7 2.04012 -0.00001 0.00001 0.00053 0.00056 2.04068 A8 2.09266 0.00008 0.00002 -0.00046 -0.00048 2.09218 A9 2.15039 -0.00007 -0.00003 -0.00007 -0.00008 2.15031 A10 2.14644 0.00011 0.00009 0.00147 0.00156 2.14800 A11 2.10559 -0.00036 -0.00034 -0.00389 -0.00429 2.10130 A12 2.03091 0.00026 0.00026 0.00263 0.00290 2.03380 A13 1.89325 0.00000 -0.00002 -0.00232 -0.00234 1.89091 A14 1.92804 0.00003 0.00042 0.00354 0.00398 1.93202 A15 1.97342 -0.00003 -0.00050 -0.00187 -0.00242 1.97100 A16 1.84845 -0.00005 0.00006 -0.00052 -0.00045 1.84799 A17 1.90898 0.00008 -0.00067 -0.00029 -0.00096 1.90802 A18 1.90741 -0.00002 0.00073 0.00148 0.00222 1.90963 A19 1.89567 -0.00006 -0.00017 -0.00198 -0.00213 1.89354 A20 1.90157 0.00007 0.00052 0.00360 0.00413 1.90570 A21 2.00228 -0.00002 0.00017 -0.00230 -0.00215 2.00013 A22 1.84927 -0.00002 0.00015 0.00008 0.00023 1.84950 A23 1.89604 0.00016 -0.00032 0.00166 0.00134 1.89739 A24 1.91280 -0.00014 -0.00036 -0.00092 -0.00127 1.91153 A25 2.01153 0.00047 -0.00075 -0.00014 -0.00092 2.01061 A26 1.89776 -0.00011 -0.00027 0.00022 -0.00004 1.89772 A27 1.89380 0.00000 0.00093 0.00241 0.00334 1.89714 A28 1.90632 -0.00004 -0.00052 0.00306 0.00255 1.90887 A29 1.90022 -0.00042 0.00009 -0.00611 -0.00600 1.89423 A30 1.84718 0.00007 0.00066 0.00062 0.00127 1.84845 D1 1.74380 0.00007 -0.00167 0.00733 0.00566 1.74946 D2 -1.40200 0.00014 -0.00142 0.00687 0.00545 -1.39655 D3 -0.28765 0.00001 -0.00163 0.00619 0.00455 -0.28309 D4 2.84974 0.00008 -0.00138 0.00573 0.00434 2.85408 D5 -2.42772 -0.00002 -0.00121 0.00730 0.00607 -2.42165 D6 0.70966 0.00005 -0.00096 0.00684 0.00586 0.71552 D7 -2.81047 0.00018 -0.00053 -0.00776 -0.00829 -2.81876 D8 -0.80364 0.00016 -0.00017 -0.00680 -0.00697 -0.81061 D9 1.34770 0.00002 -0.00011 -0.00686 -0.00697 1.34073 D10 -0.78256 0.00000 -0.00032 -0.00978 -0.01010 -0.79267 D11 1.22427 -0.00002 0.00004 -0.00883 -0.00879 1.21548 D12 -2.90758 -0.00016 0.00010 -0.00888 -0.00878 -2.91636 D13 1.37283 0.00000 -0.00096 -0.01100 -0.01196 1.36087 D14 -2.90352 -0.00001 -0.00060 -0.01005 -0.01064 -2.91417 D15 -0.75218 -0.00015 -0.00054 -0.01010 -0.01064 -0.76282 D16 3.13074 0.00024 0.00339 0.01412 0.01751 -3.13494 D17 0.01410 -0.00001 0.00295 0.00384 0.00679 0.02088 D18 -0.01534 0.00031 0.00366 0.01363 0.01728 0.00195 D19 -3.13198 0.00007 0.00322 0.00336 0.00656 -3.12542 D20 1.45476 0.00017 -0.00486 -0.01398 -0.01883 1.43593 D21 -2.80961 0.00013 -0.00456 -0.01398 -0.01854 -2.82815 D22 -0.66582 0.00010 -0.00366 -0.01075 -0.01441 -0.68022 D23 -1.66348 -0.00005 -0.00527 -0.02359 -0.02886 -1.69234 D24 0.35533 -0.00010 -0.00498 -0.02359 -0.02857 0.32677 D25 2.49913 -0.00013 -0.00407 -0.02036 -0.02444 2.47470 D26 0.54891 0.00006 0.00194 0.00719 0.00913 0.55804 D27 2.69537 0.00027 0.00050 0.01129 0.01179 2.70715 D28 -1.58647 0.00029 0.00162 0.01340 0.01503 -1.57144 D29 -1.56277 0.00004 0.00279 0.01160 0.01439 -1.54839 D30 0.58368 0.00024 0.00135 0.01570 0.01704 0.60072 D31 2.58503 0.00026 0.00247 0.01781 0.02029 2.60531 D32 2.70413 0.00006 0.00268 0.01156 0.01423 2.71836 D33 -1.43260 0.00026 0.00123 0.01566 0.01688 -1.41572 D34 0.56874 0.00028 0.00235 0.01777 0.02013 0.58887 D35 0.13713 0.00027 -0.00016 0.00408 0.00393 0.14106 D36 -2.00476 0.00010 0.00116 0.00149 0.00265 -2.00211 D37 2.26908 0.00027 0.00061 0.00243 0.00304 2.27211 D38 -1.98768 0.00024 0.00017 0.00696 0.00714 -1.98053 D39 2.15362 0.00007 0.00150 0.00437 0.00587 2.15948 D40 0.14427 0.00024 0.00094 0.00531 0.00626 0.15052 D41 2.28245 0.00024 0.00037 0.00644 0.00681 2.28926 D42 0.14056 0.00008 0.00169 0.00385 0.00554 0.14609 D43 -1.86879 0.00025 0.00114 0.00479 0.00593 -1.86287 Item Value Threshold Converged? Maximum Force 0.001768 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.047272 0.001800 NO RMS Displacement 0.009496 0.001200 NO Predicted change in Energy=-4.097603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445183 0.110639 0.318160 2 1 0 1.452677 0.153571 1.429188 3 1 0 2.505081 0.144679 0.003407 4 6 0 0.686065 1.293574 -0.207767 5 1 0 1.271847 2.133400 -0.565792 6 6 0 -0.651248 1.273800 -0.223002 7 1 0 -1.251638 2.097272 -0.596994 8 6 0 -1.398747 0.086588 0.307409 9 1 0 -1.467326 0.181686 1.412139 10 1 0 -2.442803 0.084437 -0.061996 11 6 0 0.810326 -1.211797 -0.145037 12 1 0 1.105462 -1.393675 -1.198005 13 1 0 1.240374 -2.045875 0.439844 14 6 0 -0.726835 -1.253838 -0.048218 15 1 0 -1.027033 -2.011880 0.701008 16 1 0 -1.130424 -1.607152 -1.015424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111882 0.000000 3 H 1.106170 1.772141 0.000000 4 C 1.500732 2.137036 2.161799 0.000000 5 H 2.214267 2.816446 2.408291 1.084725 0.000000 6 C 2.457809 2.900198 3.359850 1.337547 2.134177 7 H 3.472328 3.898295 4.276218 2.133570 2.523937 8 C 2.844052 3.064881 3.916078 2.463466 3.476204 9 H 3.112001 2.920189 4.214964 2.915045 3.901855 10 H 3.906616 4.171712 4.948684 3.357541 4.272082 11 C 1.538321 2.180603 2.175835 2.509235 3.402995 12 H 2.162667 3.068659 2.401845 2.894438 3.587148 13 H 2.169633 2.421041 2.566805 3.446532 4.298678 14 C 2.591080 2.985599 3.521903 2.917371 3.966862 15 H 3.280780 3.371704 4.196811 3.832311 4.906423 16 H 3.370906 3.968461 4.162190 3.516554 4.468199 6 7 8 9 10 6 C 0.000000 7 H 1.085561 0.000000 8 C 1.499854 2.209624 0.000000 9 H 2.128940 2.784350 1.110935 0.000000 10 H 2.156427 2.399292 1.107483 1.770335 0.000000 11 C 2.884523 3.925034 2.602020 3.091002 3.502851 12 H 3.339474 4.254861 3.275440 3.989217 4.008182 13 H 3.877866 4.944778 3.395570 3.638548 4.284375 14 C 2.534801 3.436060 1.540998 2.177544 2.176170 15 H 3.433760 4.315135 2.167178 2.347616 2.642182 16 H 3.026124 3.729951 2.165788 3.034223 2.343681 11 12 13 14 15 11 C 0.000000 12 H 1.108570 0.000000 13 H 1.105764 1.768082 0.000000 14 C 1.540781 2.167689 2.176107 0.000000 15 H 2.175273 2.921637 2.282652 1.107288 0.000000 16 H 2.163421 2.253463 2.816197 1.105985 1.766532 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 1.416715 -0.083874 0.324405 2 1 0 1.412591 -0.096078 1.436212 3 1 0 2.476537 -0.176006 0.021252 4 6 0 0.829241 1.213585 -0.148530 5 1 0 1.526594 1.984306 -0.458879 6 6 0 -0.498508 1.372706 -0.176711 7 1 0 -0.978648 2.285857 -0.514447 8 6 0 -1.404826 0.271285 0.286994 9 1 0 -1.477336 0.321150 1.394438 10 1 0 -2.434108 0.425948 -0.091392 11 6 0 0.619536 -1.286117 -0.209965 12 1 0 0.904280 -1.454538 -1.268021 13 1 0 0.926179 -2.197294 0.336332 14 6 0 -0.910963 -1.127861 -0.129139 15 1 0 -1.320520 -1.874536 0.578551 16 1 0 -1.342741 -1.377155 -1.116369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6125054 4.5857825 2.5676066 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 146.3805145100 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.000529 -0.000152 -0.011213 Ang= -1.29 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) = -0.178151782166E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 -0.000237664 0.000478720 0.000831758 2 1 -0.000061008 -0.000015464 -0.000632647 3 1 -0.000075864 0.000095614 0.000062477 4 6 -0.000041160 -0.000545076 -0.000220742 5 1 -0.000009584 -0.000181207 0.000076196 6 6 0.000137202 0.000145813 -0.000003302 7 1 0.000175478 -0.000159011 0.000125183 8 6 -0.000171192 -0.000170712 -0.000432896 9 1 0.000078485 0.000084446 0.000148739 10 1 0.000355854 -0.000134994 0.000172498 11 6 -0.000284951 -0.000104097 -0.000563332 12 1 -0.000030758 0.000170259 0.000281957 13 1 0.000093982 0.000031149 -0.000076043 14 6 0.000449900 0.000068294 0.001123680 15 1 -0.000069931 0.000403838 -0.000353094 16 1 -0.000308790 -0.000167572 -0.000540432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123680 RMS 0.000324895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654562 RMS 0.000172111 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 3 4 5 6 DE= -4.59D-05 DEPred=-4.10D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 1.5751D+00 2.6152D-01 Trust test= 1.12D+00 RLast= 8.72D-02 DXMaxT set to 9.37D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00341 0.00789 0.01149 0.01410 0.01800 Eigenvalues --- 0.03165 0.03257 0.03910 0.04413 0.05231 Eigenvalues --- 0.05416 0.05766 0.05874 0.07710 0.09039 Eigenvalues --- 0.09164 0.09468 0.09957 0.10339 0.11917 Eigenvalues --- 0.12774 0.15983 0.16043 0.19539 0.20629 Eigenvalues --- 0.21582 0.26543 0.28186 0.30257 0.32234 Eigenvalues --- 0.32329 0.32742 0.32858 0.32916 0.33016 Eigenvalues --- 0.33187 0.33286 0.35175 0.35462 0.40020 Eigenvalues --- 0.48433 0.61964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.44409293D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12024 -0.09110 -0.02914 Iteration 1 RMS(Cart)= 0.00726129 RMS(Int)= 0.00002835 Iteration 2 RMS(Cart)= 0.00003403 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10115 -0.00063 -0.00005 -0.00192 -0.00196 2.09919 R2 2.09036 -0.00009 0.00018 -0.00015 0.00002 2.09038 R3 2.83597 -0.00065 0.00049 -0.00125 -0.00076 2.83521 R4 2.90701 0.00001 0.00009 -0.00002 0.00007 2.90708 R5 2.04983 -0.00017 0.00006 -0.00037 -0.00030 2.04953 R6 2.52760 -0.00041 0.00020 -0.00032 -0.00013 2.52747 R7 2.05141 -0.00026 -0.00006 -0.00074 -0.00080 2.05061 R8 2.83431 -0.00015 0.00019 0.00016 0.00035 2.83466 R9 2.09936 0.00015 0.00019 0.00064 0.00083 2.10019 R10 2.09284 -0.00039 -0.00027 -0.00126 -0.00153 2.09131 R11 2.91206 -0.00039 0.00014 -0.00054 -0.00039 2.91167 R12 2.09489 -0.00030 0.00013 -0.00089 -0.00075 2.09414 R13 2.08959 -0.00003 -0.00009 -0.00017 -0.00026 2.08933 R14 2.91165 -0.00023 0.00025 -0.00050 -0.00025 2.91141 R15 2.09247 -0.00050 0.00024 -0.00147 -0.00122 2.09125 R16 2.09001 0.00064 -0.00056 0.00192 0.00136 2.09137 A1 1.85113 -0.00001 -0.00021 0.00031 0.00009 1.85122 A2 1.89985 0.00007 0.00075 0.00124 0.00201 1.90186 A3 1.91436 0.00006 0.00010 0.00055 0.00066 1.91502 A4 1.93981 -0.00009 -0.00013 -0.00004 -0.00017 1.93964 A5 1.91368 0.00006 0.00012 0.00099 0.00112 1.91481 A6 1.94265 -0.00008 -0.00060 -0.00287 -0.00350 1.93915 A7 2.04068 -0.00016 0.00007 0.00024 0.00032 2.04100 A8 2.09218 0.00012 -0.00005 -0.00147 -0.00156 2.09062 A9 2.15031 0.00004 -0.00002 0.00125 0.00125 2.15156 A10 2.14800 -0.00001 0.00023 0.00079 0.00103 2.14903 A11 2.10130 -0.00006 -0.00066 -0.00220 -0.00290 2.09840 A12 2.03380 0.00007 0.00046 0.00141 0.00188 2.03568 A13 1.89091 -0.00005 -0.00029 -0.00079 -0.00108 1.88983 A14 1.93202 0.00010 0.00066 0.00176 0.00243 1.93444 A15 1.97100 -0.00002 -0.00050 -0.00131 -0.00184 1.96916 A16 1.84799 0.00002 -0.00003 0.00034 0.00031 1.84830 A17 1.90802 0.00007 -0.00040 0.00030 -0.00010 1.90791 A18 1.90963 -0.00012 0.00057 -0.00020 0.00039 1.91002 A19 1.89354 -0.00003 -0.00033 -0.00015 -0.00047 1.89307 A20 1.90570 -0.00003 0.00072 0.00024 0.00096 1.90666 A21 2.00013 -0.00009 -0.00019 -0.00249 -0.00271 1.99741 A22 1.84950 -0.00002 0.00009 0.00024 0.00033 1.84983 A23 1.89739 0.00012 0.00003 0.00128 0.00132 1.89870 A24 1.91153 0.00005 -0.00030 0.00107 0.00078 1.91232 A25 2.01061 -0.00002 -0.00043 -0.00124 -0.00170 2.00890 A26 1.89772 -0.00007 -0.00012 0.00011 -0.00001 1.89771 A27 1.89714 -0.00009 0.00080 -0.00069 0.00011 1.89725 A28 1.90887 0.00012 0.00009 0.00223 0.00232 1.91120 A29 1.89423 0.00008 -0.00068 -0.00010 -0.00078 1.89345 A30 1.84845 -0.00003 0.00043 -0.00025 0.00018 1.84863 D1 1.74946 -0.00001 -0.00003 0.00780 0.00778 1.75724 D2 -1.39655 0.00008 0.00005 0.01066 0.01072 -1.38583 D3 -0.28309 0.00001 -0.00014 0.00671 0.00656 -0.27653 D4 2.85408 0.00011 -0.00006 0.00957 0.00950 2.86358 D5 -2.42165 0.00006 0.00022 0.00749 0.00770 -2.41394 D6 0.71552 0.00015 0.00030 0.01036 0.01064 0.72617 D7 -2.81876 0.00000 -0.00122 -0.01087 -0.01209 -2.83085 D8 -0.81061 -0.00006 -0.00091 -0.01053 -0.01144 -0.82206 D9 1.34073 -0.00008 -0.00089 -0.01073 -0.01161 1.32912 D10 -0.79267 0.00005 -0.00135 -0.00961 -0.01096 -0.80363 D11 1.21548 0.00000 -0.00104 -0.00928 -0.01032 1.20516 D12 -2.91636 -0.00003 -0.00102 -0.00947 -0.01049 -2.92685 D13 1.36087 -0.00008 -0.00184 -0.01094 -0.01278 1.34809 D14 -2.91417 -0.00014 -0.00153 -0.01061 -0.01213 -2.92630 D15 -0.76282 -0.00016 -0.00151 -0.01080 -0.01230 -0.77513 D16 -3.13494 -0.00010 0.00354 -0.00242 0.00112 -3.13381 D17 0.02088 -0.00006 0.00206 -0.00188 0.00018 0.02106 D18 0.00195 0.00000 0.00362 0.00063 0.00425 0.00620 D19 -3.12542 0.00004 0.00215 0.00116 0.00331 -3.12211 D20 1.43593 -0.00004 -0.00432 -0.00710 -0.01142 1.42451 D21 -2.82815 0.00001 -0.00416 -0.00618 -0.01034 -2.83849 D22 -0.68022 -0.00008 -0.00328 -0.00608 -0.00935 -0.68957 D23 -1.69234 0.00000 -0.00570 -0.00660 -0.01230 -1.70464 D24 0.32677 0.00004 -0.00554 -0.00568 -0.01122 0.31555 D25 2.47470 -0.00005 -0.00466 -0.00558 -0.01023 2.46446 D26 0.55804 0.00000 0.00192 0.00480 0.00671 0.56475 D27 2.70715 0.00009 0.00163 0.00693 0.00855 2.71570 D28 -1.57144 -0.00003 0.00249 0.00632 0.00882 -1.56262 D29 -1.54839 0.00002 0.00291 0.00646 0.00937 -1.53902 D30 0.60072 0.00011 0.00262 0.00859 0.01120 0.61193 D31 2.60531 0.00000 0.00348 0.00799 0.01147 2.61679 D32 2.71836 0.00003 0.00284 0.00600 0.00884 2.72720 D33 -1.41572 0.00012 0.00255 0.00813 0.01068 -1.40504 D34 0.58887 0.00000 0.00342 0.00753 0.01094 0.59982 D35 0.14106 0.00007 0.00040 0.00347 0.00387 0.14493 D36 -2.00211 0.00009 0.00081 0.00247 0.00328 -1.99883 D37 2.27211 0.00001 0.00062 0.00163 0.00225 2.27436 D38 -1.98053 0.00008 0.00093 0.00440 0.00533 -1.97520 D39 2.15948 0.00010 0.00134 0.00340 0.00474 2.16423 D40 0.15052 0.00002 0.00115 0.00256 0.00371 0.15423 D41 2.28926 0.00001 0.00098 0.00281 0.00379 2.29305 D42 0.14609 0.00002 0.00138 0.00182 0.00320 0.14929 D43 -1.86287 -0.00006 0.00119 0.00098 0.00217 -1.86070 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.027261 0.001800 NO RMS Displacement 0.007271 0.001200 NO Predicted change in Energy=-1.154703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441793 0.110625 0.323135 2 1 0 1.439284 0.152785 1.433175 3 1 0 2.504428 0.145773 0.017833 4 6 0 0.686053 1.291330 -0.211451 5 1 0 1.273639 2.128868 -0.571386 6 6 0 -0.651188 1.272196 -0.227817 7 1 0 -1.251449 2.092253 -0.608236 8 6 0 -1.396169 0.086868 0.310806 9 1 0 -1.453694 0.184289 1.416407 10 1 0 -2.443012 0.083566 -0.048136 11 6 0 0.810144 -1.210716 -0.147630 12 1 0 1.104825 -1.384699 -1.201640 13 1 0 1.242013 -2.047720 0.431442 14 6 0 -0.726720 -1.253555 -0.048555 15 1 0 -1.027791 -2.012635 0.698308 16 1 0 -1.131192 -1.603798 -1.017333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110843 0.000000 3 H 1.106182 1.771377 0.000000 4 C 1.500329 2.137390 2.161334 0.000000 5 H 2.213989 2.819682 2.407216 1.084565 0.000000 6 C 2.456291 2.895177 3.359627 1.337478 2.134686 7 H 3.471002 3.894732 4.276373 2.133736 2.525622 8 C 2.838089 3.050222 3.912028 2.461530 3.475040 9 H 3.095887 2.893198 4.198122 2.907572 3.895003 10 H 3.902600 4.155875 4.948271 3.358037 4.274406 11 C 1.538358 2.180343 2.176704 2.505934 3.398120 12 H 2.162055 3.068871 2.405899 2.883917 3.573636 13 H 2.170276 2.425821 2.564405 3.445527 4.295410 14 C 2.588743 2.977396 3.521767 2.915287 3.964287 15 H 3.278390 3.363857 4.195038 3.831593 4.905176 16 H 3.369919 3.962060 4.165370 3.511921 4.462608 6 7 8 9 10 6 C 0.000000 7 H 1.085138 0.000000 8 C 1.500038 2.210690 0.000000 9 H 2.128621 2.789338 1.111374 0.000000 10 H 2.157721 2.401741 1.106675 1.770249 0.000000 11 C 2.882148 3.920705 2.600329 3.084998 3.502583 12 H 3.330317 4.241857 3.272305 3.982702 4.009179 13 H 3.878231 4.943446 3.395736 3.635774 4.283898 14 C 2.533231 3.432639 1.540791 2.177613 2.175672 15 H 3.433607 4.313605 2.166512 2.350220 2.637060 16 H 3.020775 3.720566 2.166222 3.037161 2.346787 11 12 13 14 15 11 C 0.000000 12 H 1.108172 0.000000 13 H 1.105626 1.767873 0.000000 14 C 1.540650 2.168262 2.176466 0.000000 15 H 2.176394 2.924407 2.285707 1.106640 0.000000 16 H 2.163257 2.254273 2.815691 1.106706 1.766710 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 1.412553 -0.096637 0.329689 2 1 0 1.398240 -0.109290 1.440368 3 1 0 2.474233 -0.197812 0.036025 4 6 0 0.840072 1.204346 -0.150621 5 1 0 1.545904 1.966619 -0.462106 6 6 0 -0.485996 1.376213 -0.179814 7 1 0 -0.958060 2.290964 -0.523193 8 6 0 -1.399674 0.283661 0.290969 9 1 0 -1.460556 0.333676 1.399546 10 1 0 -2.430571 0.446801 -0.076954 11 6 0 0.607994 -1.290027 -0.213497 12 1 0 0.891961 -1.451967 -1.272356 13 1 0 0.907800 -2.207397 0.325908 14 6 0 -0.920868 -1.118923 -0.130386 15 1 0 -1.338207 -1.863397 0.574055 16 1 0 -1.355231 -1.359993 -1.119331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168379 4.5893081 2.5740915 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 146.4300292879 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000270 0.000053 0.004541 Ang= -0.52 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) = -0.179656023943E-02 A.U. after 10 cycles NFock= 9 Conv=0.33D-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 0.000147071 0.000229638 0.000320111 2 1 -0.000065607 0.000020510 -0.000182536 3 1 -0.000059215 0.000001977 0.000065390 4 6 0.000042660 0.000054281 0.000049876 5 1 -0.000036709 -0.000157128 -0.000086816 6 6 -0.000039504 0.000043647 -0.000057807 7 1 0.000064183 -0.000076711 0.000122511 8 6 -0.000057355 -0.000011171 -0.000148803 9 1 0.000011602 0.000021106 0.000001888 10 1 0.000091169 -0.000033402 0.000022199 11 6 -0.000207049 -0.000211281 -0.000242125 12 1 -0.000040282 0.000065717 0.000108426 13 1 0.000096129 0.000012590 -0.000040396 14 6 0.000325924 -0.000055700 0.000493004 15 1 -0.000007197 0.000187649 -0.000179721 16 1 -0.000265819 -0.000091720 -0.000245202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493004 RMS 0.000148981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340819 RMS 0.000070271 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 4 5 6 7 DE= -1.50D-05 DEPred=-1.15D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 1.5751D+00 1.7709D-01 Trust test= 1.30D+00 RLast= 5.90D-02 DXMaxT set to 9.37D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00274 0.00766 0.01154 0.01398 0.01853 Eigenvalues --- 0.03176 0.03253 0.03903 0.04413 0.05234 Eigenvalues --- 0.05423 0.05789 0.05860 0.08015 0.09014 Eigenvalues --- 0.09135 0.09455 0.09847 0.10326 0.11866 Eigenvalues --- 0.12757 0.16006 0.16025 0.19483 0.20599 Eigenvalues --- 0.21566 0.26377 0.28128 0.30369 0.30883 Eigenvalues --- 0.32491 0.32513 0.32830 0.32921 0.33032 Eigenvalues --- 0.33092 0.33375 0.35274 0.35451 0.39683 Eigenvalues --- 0.48431 0.62442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.23060948D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56816 -0.59669 -0.03378 0.06232 Iteration 1 RMS(Cart)= 0.00463005 RMS(Int)= 0.00001349 Iteration 2 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09919 -0.00018 -0.00133 0.00028 -0.00105 2.09814 R2 2.09038 -0.00007 -0.00003 -0.00020 -0.00023 2.09015 R3 2.83521 -0.00009 -0.00003 0.00006 0.00002 2.83523 R4 2.90708 0.00021 0.00026 0.00080 0.00105 2.90813 R5 2.04953 -0.00011 -0.00016 -0.00027 -0.00043 2.04910 R6 2.52747 -0.00005 0.00003 0.00008 0.00011 2.52758 R7 2.05061 -0.00014 -0.00039 -0.00028 -0.00067 2.04994 R8 2.83466 -0.00007 0.00031 -0.00012 0.00020 2.83486 R9 2.10019 0.00000 0.00045 -0.00022 0.00023 2.10042 R10 2.09131 -0.00009 -0.00073 0.00005 -0.00068 2.09063 R11 2.91167 -0.00007 0.00004 0.00010 0.00015 2.91182 R12 2.09414 -0.00012 -0.00073 0.00010 -0.00063 2.09351 R13 2.08933 0.00001 0.00003 -0.00009 -0.00006 2.08928 R14 2.91141 -0.00007 -0.00054 -0.00002 -0.00057 2.91084 R15 2.09125 -0.00025 -0.00112 -0.00009 -0.00121 2.09004 R16 2.09137 0.00034 0.00176 -0.00021 0.00155 2.09292 A1 1.85122 0.00000 0.00010 0.00018 0.00027 1.85149 A2 1.90186 0.00001 0.00073 -0.00035 0.00038 1.90224 A3 1.91502 0.00004 0.00008 0.00011 0.00019 1.91521 A4 1.93964 0.00000 0.00024 0.00054 0.00080 1.94044 A5 1.91481 0.00001 0.00059 0.00027 0.00087 1.91568 A6 1.93915 -0.00005 -0.00165 -0.00070 -0.00237 1.93678 A7 2.04100 -0.00003 0.00016 0.00030 0.00046 2.04147 A8 2.09062 0.00001 -0.00089 -0.00050 -0.00139 2.08923 A9 2.15156 0.00002 0.00073 0.00019 0.00093 2.15248 A10 2.14903 0.00001 0.00046 0.00023 0.00068 2.14971 A11 2.09840 -0.00001 -0.00122 -0.00010 -0.00130 2.09710 A12 2.03568 -0.00001 0.00075 -0.00011 0.00063 2.03632 A13 1.88983 -0.00004 -0.00053 0.00009 -0.00044 1.88939 A14 1.93444 0.00002 0.00089 -0.00004 0.00084 1.93528 A15 1.96916 0.00004 -0.00053 -0.00009 -0.00058 1.96858 A16 1.84830 0.00001 0.00013 0.00004 0.00018 1.84848 A17 1.90791 0.00002 0.00058 -0.00040 0.00017 1.90808 A18 1.91002 -0.00005 -0.00050 0.00039 -0.00013 1.90989 A19 1.89307 0.00000 -0.00006 0.00027 0.00022 1.89330 A20 1.90666 -0.00004 -0.00004 -0.00006 -0.00009 1.90656 A21 1.99741 -0.00004 -0.00164 -0.00039 -0.00204 1.99537 A22 1.84983 -0.00001 0.00005 0.00006 0.00010 1.84993 A23 1.89870 0.00003 0.00100 -0.00023 0.00077 1.89947 A24 1.91232 0.00005 0.00080 0.00038 0.00119 1.91351 A25 2.00890 -0.00001 -0.00026 -0.00043 -0.00069 2.00822 A26 1.89771 -0.00002 0.00024 0.00010 0.00035 1.89806 A27 1.89725 -0.00009 -0.00088 -0.00041 -0.00129 1.89596 A28 1.91120 0.00004 0.00171 -0.00003 0.00169 1.91289 A29 1.89345 0.00011 -0.00035 0.00085 0.00049 1.89394 A30 1.84863 -0.00003 -0.00053 -0.00006 -0.00059 1.84804 D1 1.75724 0.00003 0.00577 0.00515 0.01093 1.76817 D2 -1.38583 0.00002 0.00722 0.00185 0.00907 -1.37676 D3 -0.27653 0.00003 0.00507 0.00483 0.00991 -0.26663 D4 2.86358 0.00002 0.00652 0.00153 0.00805 2.87163 D5 -2.41394 0.00006 0.00529 0.00461 0.00991 -2.40404 D6 0.72617 0.00004 0.00675 0.00130 0.00806 0.73422 D7 -2.83085 -0.00002 -0.00616 -0.00387 -0.01003 -2.84088 D8 -0.82206 -0.00006 -0.00615 -0.00369 -0.00984 -0.83190 D9 1.32912 -0.00004 -0.00630 -0.00351 -0.00981 1.31931 D10 -0.80363 0.00000 -0.00565 -0.00345 -0.00909 -0.81272 D11 1.20516 -0.00003 -0.00565 -0.00326 -0.00890 1.19626 D12 -2.92685 -0.00002 -0.00579 -0.00308 -0.00887 -2.93572 D13 1.34809 -0.00003 -0.00605 -0.00305 -0.00910 1.33899 D14 -2.92630 -0.00006 -0.00605 -0.00286 -0.00891 -2.93521 D15 -0.77513 -0.00005 -0.00619 -0.00269 -0.00888 -0.78401 D16 -3.13381 -0.00006 -0.00293 0.00166 -0.00126 -3.13508 D17 0.02106 -0.00004 -0.00276 0.00062 -0.00213 0.01893 D18 0.00620 -0.00007 -0.00138 -0.00186 -0.00324 0.00296 D19 -3.12211 -0.00005 -0.00121 -0.00290 -0.00411 -3.12622 D20 1.42451 -0.00001 -0.00156 -0.00205 -0.00361 1.42091 D21 -2.83849 -0.00001 -0.00122 -0.00196 -0.00319 -2.84168 D22 -0.68957 -0.00003 -0.00159 -0.00155 -0.00315 -0.69272 D23 -1.70464 0.00001 -0.00140 -0.00303 -0.00442 -1.70906 D24 0.31555 0.00001 -0.00106 -0.00294 -0.00400 0.31154 D25 2.46446 -0.00001 -0.00144 -0.00253 -0.00396 2.46050 D26 0.56475 0.00000 0.00180 -0.00001 0.00180 0.56655 D27 2.71570 0.00003 0.00407 -0.00027 0.00380 2.71950 D28 -1.56262 -0.00006 0.00312 -0.00051 0.00261 -1.56002 D29 -1.53902 0.00001 0.00239 0.00021 0.00261 -1.53641 D30 0.61193 0.00004 0.00466 -0.00005 0.00461 0.61654 D31 2.61679 -0.00005 0.00371 -0.00029 0.00342 2.62021 D32 2.72720 0.00001 0.00220 0.00017 0.00237 2.72957 D33 -1.40504 0.00004 0.00447 -0.00009 0.00438 -1.40066 D34 0.59982 -0.00005 0.00352 -0.00033 0.00319 0.60300 D35 0.14493 0.00003 0.00223 0.00194 0.00417 0.14910 D36 -1.99883 0.00004 0.00074 0.00214 0.00288 -1.99595 D37 2.27436 -0.00001 0.00064 0.00176 0.00240 2.27676 D38 -1.97520 0.00004 0.00267 0.00202 0.00469 -1.97051 D39 2.16423 0.00004 0.00118 0.00222 0.00340 2.16763 D40 0.15423 -0.00001 0.00108 0.00184 0.00292 0.15715 D41 2.29305 0.00000 0.00162 0.00188 0.00350 2.29655 D42 0.14929 0.00001 0.00013 0.00208 0.00221 0.15150 D43 -1.86070 -0.00004 0.00003 0.00170 0.00173 -1.85898 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.020483 0.001800 NO RMS Displacement 0.004634 0.001200 NO Predicted change in Energy=-3.794636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440023 0.110763 0.326523 2 1 0 1.429480 0.152497 1.435975 3 1 0 2.504635 0.146258 0.028672 4 6 0 0.686430 1.290332 -0.213599 5 1 0 1.275017 2.124565 -0.578848 6 6 0 -0.650882 1.271710 -0.229459 7 1 0 -1.251339 2.090121 -0.612092 8 6 0 -1.394525 0.087047 0.312764 9 1 0 -1.447619 0.185648 1.418603 10 1 0 -2.442402 0.083056 -0.042014 11 6 0 0.810272 -1.210151 -0.149772 12 1 0 1.103772 -1.378786 -1.204631 13 1 0 1.244489 -2.048839 0.425035 14 6 0 -0.726106 -1.253570 -0.048132 15 1 0 -1.027301 -2.013051 0.697328 16 1 0 -1.132984 -1.602170 -1.017433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110287 0.000000 3 H 1.106061 1.771016 0.000000 4 C 1.500340 2.137262 2.161820 0.000000 5 H 2.214119 2.823548 2.407226 1.084336 0.000000 6 C 2.455362 2.890367 3.360143 1.337537 2.135070 7 H 3.470200 3.890470 4.277443 2.133872 2.526809 8 C 2.834681 3.039883 3.909943 2.460758 3.474609 9 H 3.088159 2.877343 4.189722 2.904924 3.893836 10 H 3.899977 4.144967 4.947946 3.358058 4.274945 11 C 1.538915 2.180556 2.177741 2.504362 3.394175 12 H 2.162464 3.069807 2.410230 2.877587 3.562919 13 H 2.170672 2.429423 2.561937 3.445192 4.292553 14 C 2.587255 2.970884 3.521804 2.914460 3.962064 15 H 3.276548 3.357226 4.193362 3.831319 4.903993 16 H 3.370567 3.957814 4.169365 3.510411 4.458629 6 7 8 9 10 6 C 0.000000 7 H 1.084782 0.000000 8 C 1.500146 2.210920 0.000000 9 H 2.128481 2.790926 1.111495 0.000000 10 H 2.158142 2.402484 1.106314 1.770175 0.000000 11 C 2.881138 3.918645 2.599575 3.083201 3.501983 12 H 3.324891 4.234497 3.269960 3.979750 4.007994 13 H 3.879026 4.943256 3.396911 3.636971 4.284423 14 C 2.532899 3.431355 1.540871 2.177899 2.175381 15 H 3.433697 4.312864 2.166368 2.351846 2.634920 16 H 3.018693 3.716359 2.165937 3.038019 2.346488 11 12 13 14 15 11 C 0.000000 12 H 1.107839 0.000000 13 H 1.105597 1.767650 0.000000 14 C 1.540348 2.168323 2.177059 0.000000 15 H 2.176901 2.925955 2.288330 1.106001 0.000000 16 H 2.163968 2.255664 2.816488 1.107527 1.766465 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 1.410112 -0.102816 0.333361 2 1 0 1.387489 -0.115119 1.443349 3 1 0 2.473277 -0.208941 0.047369 4 6 0 0.845640 1.199781 -0.152060 5 1 0 1.555554 1.955868 -0.468507 6 6 0 -0.479641 1.378105 -0.180945 7 1 0 -0.947911 2.293635 -0.526315 8 6 0 -1.396963 0.289737 0.292778 9 1 0 -1.453322 0.340030 1.401704 10 1 0 -2.428225 0.456936 -0.071191 11 6 0 0.602357 -1.291916 -0.216031 12 1 0 0.885463 -1.449152 -1.275481 13 1 0 0.900064 -2.212662 0.318703 14 6 0 -0.925386 -1.114757 -0.130653 15 1 0 -1.346383 -1.857975 0.571933 16 1 0 -1.362732 -1.351426 -1.120266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6186924 4.5906150 2.5775233 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 146.4533459600 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000133 0.000100 0.002243 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) = -0.180123262197E-02 A.U. after 10 cycles NFock= 9 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 0.000125924 -0.000002362 -0.000059561 2 1 -0.000034990 -0.000005559 0.000057811 3 1 -0.000072405 -0.000030867 0.000028297 4 6 0.000026035 0.000084583 0.000026747 5 1 -0.000030230 -0.000040432 -0.000020864 6 6 0.000014748 -0.000067699 -0.000074844 7 1 -0.000010458 0.000012850 0.000048436 8 6 0.000019765 0.000074755 0.000054790 9 1 -0.000015894 -0.000029436 -0.000032951 10 1 -0.000040582 0.000019073 -0.000032647 11 6 -0.000004331 -0.000024517 0.000063553 12 1 -0.000002895 0.000049730 -0.000011726 13 1 0.000030958 0.000004495 -0.000033731 14 6 0.000039809 -0.000021364 -0.000088113 15 1 0.000016116 0.000016173 0.000037077 16 1 -0.000061571 -0.000039423 0.000037728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125924 RMS 0.000045112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078302 RMS 0.000020422 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 4 5 6 7 8 DE= -4.67D-06 DEPred=-3.79D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 1.5751D+00 1.2179D-01 Trust test= 1.23D+00 RLast= 4.06D-02 DXMaxT set to 9.37D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.00635 0.01185 0.01412 0.01794 Eigenvalues --- 0.03158 0.03307 0.03997 0.04455 0.05235 Eigenvalues --- 0.05417 0.05796 0.05876 0.07916 0.08992 Eigenvalues --- 0.09101 0.09439 0.09695 0.10284 0.11882 Eigenvalues --- 0.12713 0.15993 0.16062 0.19433 0.20634 Eigenvalues --- 0.21562 0.26570 0.28122 0.30216 0.31548 Eigenvalues --- 0.32450 0.32554 0.32833 0.32927 0.33047 Eigenvalues --- 0.33136 0.33947 0.35353 0.35588 0.39911 Eigenvalues --- 0.48384 0.62673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37900432D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23644 -0.28640 0.03012 0.02271 -0.00287 Iteration 1 RMS(Cart)= 0.00132756 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09814 0.00006 -0.00011 0.00013 0.00002 2.09816 R2 2.09015 -0.00008 -0.00008 -0.00020 -0.00029 2.08987 R3 2.83523 0.00003 -0.00011 0.00019 0.00008 2.83531 R4 2.90813 -0.00001 0.00020 -0.00018 0.00001 2.90814 R5 2.04910 -0.00004 -0.00010 -0.00008 -0.00018 2.04892 R6 2.52758 0.00001 -0.00002 0.00006 0.00004 2.52762 R7 2.04994 0.00000 -0.00011 0.00002 -0.00010 2.04984 R8 2.83486 -0.00002 -0.00002 0.00008 0.00006 2.83492 R9 2.10042 -0.00003 -0.00002 -0.00003 -0.00006 2.10037 R10 2.09063 0.00005 -0.00005 0.00008 0.00003 2.09067 R11 2.91182 0.00004 -0.00001 0.00026 0.00025 2.91208 R12 2.09351 0.00000 -0.00010 0.00000 -0.00010 2.09341 R13 2.08928 -0.00001 -0.00001 -0.00005 -0.00006 2.08922 R14 2.91084 0.00003 -0.00012 0.00005 -0.00007 2.91077 R15 2.09004 0.00001 -0.00021 0.00007 -0.00014 2.08990 R16 2.09292 0.00000 0.00027 -0.00009 0.00018 2.09311 A1 1.85149 0.00001 0.00010 0.00013 0.00023 1.85172 A2 1.90224 0.00001 -0.00010 0.00010 -0.00001 1.90223 A3 1.91521 -0.00001 0.00003 -0.00030 -0.00026 1.91495 A4 1.94044 0.00002 0.00018 0.00038 0.00055 1.94099 A5 1.91568 -0.00002 0.00013 -0.00002 0.00011 1.91579 A6 1.93678 -0.00001 -0.00032 -0.00028 -0.00060 1.93618 A7 2.04147 0.00002 0.00008 0.00018 0.00026 2.04173 A8 2.08923 -0.00001 -0.00024 -0.00019 -0.00043 2.08880 A9 2.15248 -0.00001 0.00016 0.00001 0.00016 2.15265 A10 2.14971 0.00000 0.00008 0.00004 0.00012 2.14983 A11 2.09710 0.00002 -0.00009 0.00000 -0.00009 2.09701 A12 2.03632 -0.00002 0.00001 -0.00005 -0.00004 2.03628 A13 1.88939 0.00001 0.00000 0.00024 0.00023 1.88962 A14 1.93528 -0.00001 0.00001 -0.00011 -0.00010 1.93518 A15 1.96858 0.00000 -0.00002 -0.00009 -0.00011 1.96847 A16 1.84848 0.00000 0.00004 -0.00002 0.00002 1.84849 A17 1.90808 -0.00001 0.00004 -0.00013 -0.00010 1.90799 A18 1.90989 0.00001 -0.00006 0.00012 0.00006 1.90995 A19 1.89330 -0.00002 0.00011 -0.00016 -0.00005 1.89325 A20 1.90656 -0.00002 -0.00013 -0.00009 -0.00022 1.90635 A21 1.99537 0.00002 -0.00030 -0.00011 -0.00040 1.99497 A22 1.84993 0.00000 0.00001 0.00007 0.00007 1.85000 A23 1.89947 0.00000 0.00008 0.00006 0.00014 1.89961 A24 1.91351 0.00001 0.00025 0.00024 0.00049 1.91400 A25 2.00822 -0.00002 -0.00009 -0.00012 -0.00021 2.00801 A26 1.89806 0.00000 0.00007 -0.00003 0.00004 1.89809 A27 1.89596 -0.00001 -0.00034 0.00007 -0.00027 1.89570 A28 1.91289 0.00000 0.00021 -0.00023 -0.00002 1.91287 A29 1.89394 0.00004 0.00028 0.00038 0.00066 1.89460 A30 1.84804 -0.00001 -0.00015 -0.00006 -0.00020 1.84784 D1 1.76817 0.00002 0.00201 0.00084 0.00285 1.77102 D2 -1.37676 0.00001 0.00144 0.00090 0.00235 -1.37441 D3 -0.26663 0.00000 0.00186 0.00040 0.00226 -0.26437 D4 2.87163 -0.00001 0.00129 0.00047 0.00175 2.87338 D5 -2.40404 0.00001 0.00179 0.00036 0.00215 -2.40189 D6 0.73422 0.00000 0.00122 0.00042 0.00164 0.73586 D7 -2.84088 -0.00001 -0.00162 -0.00179 -0.00341 -2.84429 D8 -0.83190 -0.00002 -0.00162 -0.00184 -0.00347 -0.83536 D9 1.31931 -0.00001 -0.00161 -0.00167 -0.00328 1.31603 D10 -0.81272 -0.00001 -0.00142 -0.00180 -0.00322 -0.81594 D11 1.19626 -0.00002 -0.00141 -0.00186 -0.00328 1.19298 D12 -2.93572 -0.00001 -0.00140 -0.00169 -0.00309 -2.93881 D13 1.33899 0.00000 -0.00132 -0.00153 -0.00285 1.33614 D14 -2.93521 -0.00002 -0.00131 -0.00159 -0.00290 -2.93811 D15 -0.78401 0.00000 -0.00130 -0.00142 -0.00272 -0.78672 D16 -3.13508 -0.00002 -0.00056 -0.00048 -0.00104 -3.13612 D17 0.01893 0.00000 -0.00052 0.00047 -0.00005 0.01888 D18 0.00296 -0.00003 -0.00117 -0.00042 -0.00158 0.00138 D19 -3.12622 0.00000 -0.00113 0.00054 -0.00059 -3.12681 D20 1.42091 -0.00002 -0.00011 -0.00046 -0.00057 1.42034 D21 -2.84168 -0.00002 -0.00006 -0.00041 -0.00047 -2.84214 D22 -0.69272 -0.00001 -0.00014 -0.00040 -0.00054 -0.69326 D23 -1.70906 0.00001 -0.00008 0.00043 0.00036 -1.70870 D24 0.31154 0.00001 -0.00003 0.00048 0.00046 0.31200 D25 2.46050 0.00002 -0.00011 0.00050 0.00039 2.46088 D26 0.56655 0.00000 -0.00001 -0.00061 -0.00062 0.56593 D27 2.71950 -0.00001 0.00026 -0.00103 -0.00077 2.71873 D28 -1.56002 -0.00003 -0.00005 -0.00107 -0.00113 -1.56115 D29 -1.53641 0.00000 -0.00002 -0.00076 -0.00078 -1.53719 D30 0.61654 -0.00002 0.00025 -0.00117 -0.00092 0.61562 D31 2.62021 -0.00003 -0.00006 -0.00122 -0.00129 2.61892 D32 2.72957 0.00000 -0.00005 -0.00072 -0.00078 2.72880 D33 -1.40066 -0.00001 0.00022 -0.00114 -0.00092 -1.40159 D34 0.60300 -0.00003 -0.00010 -0.00119 -0.00128 0.60172 D35 0.14910 0.00000 0.00071 0.00144 0.00215 0.15125 D36 -1.99595 0.00002 0.00051 0.00176 0.00227 -1.99368 D37 2.27676 0.00001 0.00042 0.00173 0.00215 2.27891 D38 -1.97051 0.00002 0.00071 0.00168 0.00239 -1.96812 D39 2.16763 0.00003 0.00051 0.00199 0.00251 2.17014 D40 0.15715 0.00002 0.00042 0.00197 0.00239 0.15955 D41 2.29655 0.00000 0.00052 0.00143 0.00195 2.29850 D42 0.15150 0.00002 0.00032 0.00175 0.00207 0.15357 D43 -1.85898 0.00001 0.00023 0.00173 0.00196 -1.85702 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005495 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-4.982316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439692 0.110682 0.327255 2 1 0 1.426699 0.151945 1.436708 3 1 0 2.504760 0.145945 0.031580 4 6 0 0.686720 1.290170 -0.214032 5 1 0 1.275473 2.123763 -0.580188 6 6 0 -0.650614 1.271533 -0.230104 7 1 0 -1.251102 2.089937 -0.612553 8 6 0 -1.394242 0.087169 0.312873 9 1 0 -1.447101 0.186024 1.418671 10 1 0 -2.442205 0.083189 -0.041712 11 6 0 0.810344 -1.209860 -0.150625 12 1 0 1.103099 -1.376585 -1.205940 13 1 0 1.245704 -2.049023 0.422561 14 6 0 -0.725904 -1.253719 -0.047742 15 1 0 -1.026214 -2.012688 0.698484 16 1 0 -1.134150 -1.603051 -1.016315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110297 0.000000 3 H 1.105910 1.771055 0.000000 4 C 1.500383 2.137304 2.162139 0.000000 5 H 2.214253 2.824678 2.407731 1.084241 0.000000 6 C 2.455118 2.889112 3.360329 1.337560 2.135103 7 H 3.470023 3.889203 4.277909 2.133916 2.527008 8 C 2.834069 3.037254 3.909578 2.460740 3.474572 9 H 3.087141 2.874059 4.188416 2.904832 3.893928 10 H 3.899489 4.142327 4.947906 3.358075 4.274930 11 C 1.538921 2.180375 2.177717 2.503887 3.393215 12 H 2.162393 3.069969 2.411267 2.875558 3.560015 13 H 2.170493 2.430127 2.560464 3.444985 4.291682 14 C 2.586893 2.968700 3.521724 2.914537 3.961867 15 H 3.275241 3.353714 4.191926 3.830887 4.903366 16 H 3.371457 3.956676 4.171179 3.511403 4.459331 6 7 8 9 10 6 C 0.000000 7 H 1.084730 0.000000 8 C 1.500175 2.210878 0.000000 9 H 2.128657 2.790909 1.111465 0.000000 10 H 2.158113 2.402421 1.106332 1.770177 0.000000 11 C 2.880629 3.918111 2.599484 3.083381 3.501844 12 H 3.322693 4.232156 3.268958 3.979177 4.006937 13 H 3.879186 4.943328 3.397744 3.638526 4.285154 14 C 2.532947 3.431454 1.541006 2.177923 2.175556 15 H 3.433578 4.312879 2.166458 2.351627 2.635454 16 H 3.019134 3.716835 2.165926 3.037744 2.346117 11 12 13 14 15 11 C 0.000000 12 H 1.107787 0.000000 13 H 1.105566 1.767633 0.000000 14 C 1.540314 2.168357 2.177368 0.000000 15 H 2.176802 2.926676 2.288901 1.105927 0.000000 16 H 2.164503 2.256663 2.816551 1.107625 1.766349 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 1.409506 -0.104984 0.334225 2 1 0 1.384309 -0.117511 1.444165 3 1 0 2.472910 -0.213042 0.050444 4 6 0 0.847604 1.198397 -0.152206 5 1 0 1.558737 1.952869 -0.469445 6 6 0 -0.477430 1.378679 -0.181354 7 1 0 -0.944364 2.294936 -0.526439 8 6 0 -1.396338 0.291856 0.292934 9 1 0 -1.452414 0.342295 1.401837 10 1 0 -2.427417 0.460639 -0.070878 11 6 0 0.600508 -1.292427 -0.216937 12 1 0 0.882994 -1.447915 -1.276757 13 1 0 0.897914 -2.214245 0.316052 14 6 0 -0.926933 -1.113543 -0.130402 15 1 0 -1.348129 -1.855901 0.572857 16 1 0 -1.366045 -1.349986 -1.119396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6191864 4.5907045 2.5782039 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 146.4577826669 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000032 0.000744 Ang= -0.09 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) = -0.180204921892E-02 A.U. after 8 cycles NFock= 7 Conv=0.85D-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 0.000053451 -0.000000361 -0.000048748 2 1 -0.000007656 0.000009420 0.000060835 3 1 -0.000029422 -0.000003302 0.000006696 4 6 0.000012039 0.000040636 0.000019877 5 1 -0.000009664 -0.000007697 -0.000010304 6 6 0.000021536 -0.000046781 0.000018184 7 1 -0.000016430 0.000015127 -0.000000404 8 6 0.000031407 0.000035035 0.000008631 9 1 -0.000012206 -0.000015575 -0.000031087 10 1 -0.000027880 0.000009647 -0.000027058 11 6 -0.000003679 -0.000019432 0.000038892 12 1 -0.000000715 0.000033494 -0.000038383 13 1 -0.000006753 -0.000026587 -0.000033553 14 6 -0.000024414 0.000007439 -0.000100009 15 1 0.000004475 -0.000002430 0.000066907 16 1 0.000015909 -0.000028634 0.000069525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100009 RMS 0.000031828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061229 RMS 0.000016003 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 4 5 6 7 8 9 DE= -8.17D-07 DEPred=-4.98D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.34D-02 DXMaxT set to 9.37D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00402 0.01176 0.01564 0.01748 Eigenvalues --- 0.03076 0.03390 0.03938 0.04471 0.05239 Eigenvalues --- 0.05418 0.05788 0.05906 0.07956 0.09019 Eigenvalues --- 0.09402 0.09487 0.09962 0.10538 0.11925 Eigenvalues --- 0.12804 0.15985 0.16040 0.19433 0.20591 Eigenvalues --- 0.21565 0.26675 0.28175 0.30291 0.32223 Eigenvalues --- 0.32383 0.32835 0.32883 0.32916 0.33052 Eigenvalues --- 0.33160 0.34328 0.35270 0.35473 0.40506 Eigenvalues --- 0.48523 0.62815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.13354064D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89377 -0.76005 -0.20776 0.07162 0.00242 Iteration 1 RMS(Cart)= 0.00239562 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09816 0.00006 0.00002 0.00014 0.00016 2.09832 R2 2.08987 -0.00003 -0.00029 -0.00017 -0.00046 2.08940 R3 2.83531 0.00001 0.00012 -0.00011 0.00001 2.83532 R4 2.90814 0.00003 0.00014 0.00011 0.00025 2.90839 R5 2.04892 -0.00001 -0.00020 -0.00007 -0.00027 2.04865 R6 2.52762 0.00000 0.00006 -0.00001 0.00005 2.52767 R7 2.04984 0.00002 -0.00012 0.00003 -0.00009 2.04975 R8 2.83492 -0.00002 0.00005 0.00001 0.00006 2.83498 R9 2.10037 -0.00003 -0.00008 -0.00009 -0.00017 2.10019 R10 2.09067 0.00004 0.00006 0.00003 0.00009 2.09076 R11 2.91208 0.00001 0.00027 0.00004 0.00031 2.91239 R12 2.09341 0.00003 -0.00012 0.00009 -0.00002 2.09339 R13 2.08922 0.00000 -0.00004 -0.00003 -0.00007 2.08915 R14 2.91077 0.00001 -0.00012 -0.00002 -0.00014 2.91063 R15 2.08990 0.00005 -0.00020 0.00014 -0.00006 2.08984 R16 2.09311 -0.00006 0.00027 -0.00020 0.00008 2.09318 A1 1.85172 0.00000 0.00024 0.00009 0.00033 1.85205 A2 1.90223 0.00000 -0.00012 0.00009 -0.00003 1.90221 A3 1.91495 0.00000 -0.00026 0.00006 -0.00020 1.91475 A4 1.94099 0.00000 0.00061 0.00002 0.00063 1.94162 A5 1.91579 0.00000 0.00013 0.00012 0.00026 1.91604 A6 1.93618 0.00000 -0.00058 -0.00035 -0.00094 1.93524 A7 2.04173 0.00001 0.00027 0.00009 0.00036 2.04209 A8 2.08880 -0.00001 -0.00045 -0.00013 -0.00058 2.08823 A9 2.15265 0.00000 0.00018 0.00003 0.00021 2.15286 A10 2.14983 0.00000 0.00012 -0.00008 0.00004 2.14987 A11 2.09701 0.00002 -0.00003 0.00020 0.00017 2.09718 A12 2.03628 -0.00001 -0.00010 -0.00012 -0.00022 2.03606 A13 1.88962 0.00000 0.00024 0.00007 0.00031 1.88993 A14 1.93518 0.00000 -0.00016 -0.00008 -0.00024 1.93494 A15 1.96847 0.00001 -0.00003 0.00020 0.00017 1.96864 A16 1.84849 0.00000 0.00002 -0.00002 0.00000 1.84849 A17 1.90799 -0.00001 -0.00005 -0.00018 -0.00023 1.90775 A18 1.90995 0.00000 0.00000 -0.00002 -0.00001 1.90994 A19 1.89325 -0.00001 0.00002 -0.00003 -0.00001 1.89324 A20 1.90635 0.00001 -0.00029 0.00014 -0.00015 1.90620 A21 1.99497 0.00000 -0.00043 -0.00017 -0.00060 1.99436 A22 1.85000 0.00000 0.00005 0.00006 0.00011 1.85012 A23 1.89961 0.00000 0.00013 0.00006 0.00019 1.89980 A24 1.91400 -0.00001 0.00055 -0.00004 0.00051 1.91451 A25 2.00801 -0.00001 -0.00015 -0.00001 -0.00017 2.00784 A26 1.89809 0.00000 0.00008 -0.00009 -0.00001 1.89808 A27 1.89570 0.00001 -0.00043 0.00012 -0.00031 1.89539 A28 1.91287 0.00000 0.00003 -0.00003 0.00000 1.91287 A29 1.89460 -0.00001 0.00073 0.00001 0.00073 1.89534 A30 1.84784 0.00000 -0.00027 0.00001 -0.00026 1.84758 D1 1.77102 0.00000 0.00342 0.00077 0.00419 1.77521 D2 -1.37441 -0.00001 0.00250 0.00028 0.00279 -1.37163 D3 -0.26437 0.00000 0.00285 0.00059 0.00344 -0.26093 D4 2.87338 -0.00001 0.00193 0.00011 0.00204 2.87542 D5 -2.40189 0.00000 0.00266 0.00067 0.00333 -2.39856 D6 0.73586 -0.00001 0.00174 0.00019 0.00193 0.73779 D7 -2.84429 -0.00001 -0.00347 -0.00214 -0.00562 -2.84991 D8 -0.83536 0.00000 -0.00355 -0.00202 -0.00557 -0.84093 D9 1.31603 0.00000 -0.00337 -0.00208 -0.00545 1.31058 D10 -0.81594 0.00000 -0.00326 -0.00193 -0.00518 -0.82113 D11 1.19298 0.00000 -0.00333 -0.00180 -0.00513 1.18785 D12 -2.93881 0.00000 -0.00315 -0.00187 -0.00502 -2.94383 D13 1.33614 0.00000 -0.00279 -0.00206 -0.00485 1.33129 D14 -2.93811 0.00000 -0.00286 -0.00194 -0.00480 -2.94291 D15 -0.78672 0.00000 -0.00268 -0.00200 -0.00468 -0.79140 D16 -3.13612 0.00000 -0.00123 0.00058 -0.00064 -3.13676 D17 0.01888 0.00000 -0.00036 0.00050 0.00014 0.01901 D18 0.00138 -0.00001 -0.00221 0.00007 -0.00214 -0.00076 D19 -3.12681 -0.00001 -0.00134 -0.00002 -0.00136 -3.12817 D20 1.42034 0.00000 -0.00010 0.00034 0.00024 1.42058 D21 -2.84214 0.00000 -0.00003 0.00032 0.00029 -2.84186 D22 -0.69326 0.00000 -0.00018 0.00039 0.00021 -0.69305 D23 -1.70870 0.00000 0.00071 0.00026 0.00097 -1.70773 D24 0.31200 0.00000 0.00077 0.00024 0.00102 0.31302 D25 2.46088 0.00000 0.00063 0.00031 0.00094 2.46182 D26 0.56593 -0.00001 -0.00083 -0.00220 -0.00303 0.56290 D27 2.71873 -0.00002 -0.00084 -0.00232 -0.00316 2.71558 D28 -1.56115 -0.00001 -0.00135 -0.00229 -0.00364 -1.56478 D29 -1.53719 -0.00001 -0.00107 -0.00230 -0.00337 -1.54056 D30 0.61562 -0.00002 -0.00108 -0.00242 -0.00350 0.61212 D31 2.61892 -0.00001 -0.00159 -0.00239 -0.00398 2.61495 D32 2.72880 -0.00001 -0.00106 -0.00217 -0.00323 2.72556 D33 -1.40159 -0.00001 -0.00107 -0.00229 -0.00336 -1.40495 D34 0.60172 -0.00001 -0.00158 -0.00226 -0.00384 0.59788 D35 0.15125 0.00001 0.00218 0.00287 0.00505 0.15629 D36 -1.99368 0.00002 0.00216 0.00302 0.00519 -1.98850 D37 2.27891 0.00002 0.00207 0.00302 0.00509 2.28400 D38 -1.96812 0.00002 0.00235 0.00298 0.00533 -1.96279 D39 2.17014 0.00002 0.00233 0.00314 0.00547 2.17561 D40 0.15955 0.00002 0.00224 0.00313 0.00537 0.16492 D41 2.29850 0.00002 0.00191 0.00290 0.00481 2.30331 D42 0.15357 0.00003 0.00190 0.00305 0.00495 0.15852 D43 -1.85702 0.00003 0.00180 0.00305 0.00485 -1.85217 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009429 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-7.952891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439395 0.110509 0.328387 2 1 0 1.423123 0.150771 1.437920 3 1 0 2.505015 0.145624 0.035620 4 6 0 0.687358 1.290090 -0.214009 5 1 0 1.276373 2.122765 -0.581412 6 6 0 -0.649991 1.271355 -0.230732 7 1 0 -1.250365 2.089718 -0.613317 8 6 0 -1.394045 0.087366 0.312566 9 1 0 -1.447910 0.186732 1.418179 10 1 0 -2.441726 0.083322 -0.042998 11 6 0 0.810379 -1.209315 -0.152328 12 1 0 1.101271 -1.372536 -1.208693 13 1 0 1.247712 -2.049642 0.417572 14 6 0 -0.725569 -1.254059 -0.046502 15 1 0 -1.023933 -2.011544 0.701965 16 1 0 -1.136127 -1.605726 -1.013297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110382 0.000000 3 H 1.105664 1.771148 0.000000 4 C 1.500388 2.137351 2.162405 0.000000 5 H 2.214381 2.826305 2.408190 1.084099 0.000000 6 C 2.454732 2.887544 3.360399 1.337584 2.135123 7 H 3.469709 3.887753 4.278260 2.133922 2.527155 8 C 2.833579 3.034283 3.909318 2.460907 3.474647 9 H 3.087067 2.871326 4.187932 2.905307 3.894650 10 H 3.898944 4.139411 4.947758 3.358079 4.274748 11 C 1.539053 2.180407 2.177837 2.503190 3.391758 12 H 2.162491 3.070605 2.413218 2.872332 3.555457 13 H 2.170472 2.431809 2.558494 3.444808 4.290428 14 C 2.586437 2.965456 3.521722 2.914981 3.961924 15 H 3.272714 3.347435 4.189375 3.829923 4.902140 16 H 3.373262 3.955188 4.174371 3.514215 4.461875 6 7 8 9 10 6 C 0.000000 7 H 1.084683 0.000000 8 C 1.500206 2.210727 0.000000 9 H 2.128847 2.790583 1.111375 0.000000 10 H 2.158004 2.402130 1.106381 1.770142 0.000000 11 C 2.879679 3.916988 2.599422 3.084689 3.501293 12 H 3.318657 4.227513 3.266825 3.978705 4.003897 13 H 3.879510 4.943422 3.399516 3.642658 4.286445 14 C 2.533253 3.431841 1.541172 2.177830 2.175729 15 H 3.433247 4.312956 2.166573 2.350561 2.636962 16 H 3.020982 3.718783 2.165872 3.036806 2.344984 11 12 13 14 15 11 C 0.000000 12 H 1.107775 0.000000 13 H 1.105529 1.767669 0.000000 14 C 1.540239 2.168425 2.177649 0.000000 15 H 2.176715 2.928385 2.289695 1.105897 0.000000 16 H 2.165017 2.257988 2.815517 1.107665 1.766182 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 1.408305 -0.113882 0.335448 2 1 0 1.379565 -0.126854 1.445383 3 1 0 2.471512 -0.228859 0.054624 4 6 0 0.855459 1.192999 -0.151980 5 1 0 1.571400 1.942211 -0.470386 6 6 0 -0.468453 1.381409 -0.181849 7 1 0 -0.929585 2.300519 -0.527006 8 6 0 -1.394460 0.300658 0.292606 9 1 0 -1.451208 0.351997 1.401343 10 1 0 -2.424168 0.475791 -0.072233 11 6 0 0.592505 -1.295448 -0.218679 12 1 0 0.872806 -1.448773 -1.279381 13 1 0 0.885999 -2.220430 0.310910 14 6 0 -0.933697 -1.108201 -0.129326 15 1 0 -1.357406 -1.846960 0.576162 16 1 0 -1.376871 -1.343860 -1.116739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6201731 4.5902440 2.5788981 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 146.4621525974 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000043 0.000049 0.003110 Ang= -0.36 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) = -0.180319437587E-02 A.U. after 9 cycles NFock= 8 Conv=0.23D-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 -0.000069283 -0.000064967 -0.000001307 2 1 0.000026507 0.000006899 0.000023972 3 1 0.000046117 0.000014539 -0.000022904 4 6 -0.000035407 -0.000038335 -0.000031248 5 1 0.000020711 0.000054315 0.000021522 6 6 0.000011630 -0.000017211 0.000098783 7 1 -0.000022993 0.000026342 -0.000044488 8 6 0.000042101 -0.000007852 -0.000056170 9 1 -0.000008175 0.000013695 -0.000002104 10 1 -0.000007802 0.000000907 -0.000016317 11 6 0.000038525 0.000035237 0.000027318 12 1 0.000001750 0.000029248 -0.000040871 13 1 -0.000042227 -0.000051643 -0.000035264 14 6 -0.000095956 0.000036995 -0.000084363 15 1 0.000001758 -0.000006197 0.000087845 16 1 0.000092744 -0.000031973 0.000075593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098783 RMS 0.000043828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090204 RMS 0.000023279 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 4 5 6 7 8 9 10 DE= -1.15D-06 DEPred=-7.95D-07 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.5751D+00 7.6737D-02 Trust test= 1.44D+00 RLast= 2.56D-02 DXMaxT set to 9.37D-01 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00349 0.01141 0.01483 0.01841 Eigenvalues --- 0.03053 0.03502 0.04009 0.04451 0.05239 Eigenvalues --- 0.05432 0.05815 0.05898 0.08234 0.09014 Eigenvalues --- 0.09437 0.09536 0.10019 0.11752 0.11981 Eigenvalues --- 0.13276 0.16025 0.16045 0.19447 0.20535 Eigenvalues --- 0.21707 0.26787 0.28658 0.30316 0.30862 Eigenvalues --- 0.32457 0.32562 0.32850 0.32953 0.33061 Eigenvalues --- 0.33110 0.34332 0.35431 0.36732 0.41012 Eigenvalues --- 0.48931 0.63105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.75383066D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14070 -0.86918 -0.39999 0.12618 0.00229 Iteration 1 RMS(Cart)= 0.00474272 RMS(Int)= 0.00001326 Iteration 2 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09832 0.00002 0.00033 0.00003 0.00036 2.09868 R2 2.08940 0.00005 -0.00058 -0.00008 -0.00066 2.08875 R3 2.83532 0.00003 0.00003 -0.00001 0.00002 2.83534 R4 2.90839 -0.00001 0.00015 -0.00002 0.00013 2.90852 R5 2.04865 0.00005 -0.00030 -0.00004 -0.00034 2.04831 R6 2.52767 0.00000 0.00005 -0.00002 0.00004 2.52770 R7 2.04975 0.00005 -0.00004 0.00004 0.00000 2.04975 R8 2.83498 -0.00002 0.00006 -0.00010 -0.00004 2.83494 R9 2.10019 0.00000 -0.00024 -0.00006 -0.00030 2.09989 R10 2.09076 0.00001 0.00020 0.00003 0.00023 2.09099 R11 2.91239 -0.00001 0.00041 0.00006 0.00047 2.91286 R12 2.09339 0.00004 0.00003 0.00004 0.00007 2.09346 R13 2.08915 0.00000 -0.00009 -0.00003 -0.00012 2.08903 R14 2.91063 -0.00001 -0.00010 -0.00005 -0.00015 2.91048 R15 2.08984 0.00006 0.00005 0.00007 0.00012 2.08996 R16 2.09318 -0.00009 -0.00007 -0.00010 -0.00017 2.09302 A1 1.85205 -0.00001 0.00040 0.00008 0.00048 1.85253 A2 1.90221 0.00000 -0.00009 0.00013 0.00005 1.90225 A3 1.91475 0.00000 -0.00032 0.00006 -0.00026 1.91449 A4 1.94162 -0.00001 0.00077 0.00011 0.00088 1.94250 A5 1.91604 0.00001 0.00021 0.00013 0.00035 1.91639 A6 1.93524 0.00001 -0.00092 -0.00049 -0.00142 1.93382 A7 2.04209 0.00000 0.00042 0.00007 0.00050 2.04259 A8 2.08823 0.00000 -0.00059 -0.00007 -0.00066 2.08757 A9 2.15286 0.00000 0.00016 -0.00001 0.00015 2.15301 A10 2.14987 0.00000 -0.00001 -0.00010 -0.00011 2.14976 A11 2.09718 -0.00001 0.00034 0.00028 0.00062 2.09780 A12 2.03606 0.00001 -0.00034 -0.00019 -0.00053 2.03553 A13 1.88993 -0.00002 0.00047 -0.00016 0.00032 1.89025 A14 1.93494 0.00000 -0.00041 -0.00016 -0.00057 1.93437 A15 1.96864 0.00002 0.00024 0.00052 0.00075 1.96939 A16 1.84849 0.00000 -0.00002 -0.00003 -0.00005 1.84844 A17 1.90775 0.00000 -0.00031 -0.00016 -0.00047 1.90728 A18 1.90994 0.00000 0.00002 -0.00004 -0.00002 1.90992 A19 1.89324 0.00001 -0.00005 -0.00002 -0.00007 1.89317 A20 1.90620 0.00003 -0.00022 0.00016 -0.00005 1.90615 A21 1.99436 -0.00001 -0.00053 -0.00028 -0.00083 1.99354 A22 1.85012 0.00000 0.00014 0.00007 0.00020 1.85032 A23 1.89980 -0.00001 0.00015 0.00008 0.00024 1.90003 A24 1.91451 -0.00003 0.00056 0.00002 0.00058 1.91509 A25 2.00784 0.00001 -0.00016 0.00010 -0.00008 2.00776 A26 1.89808 -0.00001 -0.00005 -0.00014 -0.00019 1.89789 A27 1.89539 0.00004 -0.00026 0.00011 -0.00014 1.89525 A28 1.91287 0.00000 -0.00023 -0.00007 -0.00029 1.91258 A29 1.89534 -0.00006 0.00096 0.00001 0.00097 1.89630 A30 1.84758 0.00001 -0.00028 -0.00001 -0.00029 1.84728 D1 1.77521 -0.00002 0.00413 0.00061 0.00474 1.77995 D2 -1.37163 -0.00002 0.00263 0.00028 0.00291 -1.36872 D3 -0.26093 0.00000 0.00325 0.00036 0.00361 -0.25732 D4 2.87542 0.00000 0.00174 0.00004 0.00177 2.87719 D5 -2.39856 -0.00002 0.00309 0.00046 0.00355 -2.39501 D6 0.73779 -0.00001 0.00159 0.00013 0.00172 0.73951 D7 -2.84991 0.00000 -0.00602 -0.00321 -0.00923 -2.85914 D8 -0.84093 0.00002 -0.00600 -0.00305 -0.00905 -0.84998 D9 1.31058 0.00000 -0.00582 -0.00311 -0.00893 1.30165 D10 -0.82113 0.00000 -0.00559 -0.00300 -0.00859 -0.82972 D11 1.18785 0.00002 -0.00558 -0.00284 -0.00842 1.17943 D12 -2.94383 0.00000 -0.00540 -0.00290 -0.00829 -2.95212 D13 1.33129 0.00000 -0.00511 -0.00310 -0.00821 1.32309 D14 -2.94291 0.00002 -0.00509 -0.00294 -0.00803 -2.95095 D15 -0.79140 0.00000 -0.00491 -0.00300 -0.00791 -0.79931 D16 -3.13676 0.00002 -0.00086 0.00045 -0.00040 -3.13717 D17 0.01901 0.00000 0.00041 0.00058 0.00099 0.02000 D18 -0.00076 0.00003 -0.00246 0.00010 -0.00236 -0.00312 D19 -3.12817 0.00001 -0.00119 0.00023 -0.00096 -3.12914 D20 1.42058 0.00002 0.00061 0.00126 0.00187 1.42245 D21 -2.84186 0.00001 0.00063 0.00104 0.00168 -2.84018 D22 -0.69305 0.00002 0.00052 0.00125 0.00177 -0.69128 D23 -1.70773 0.00000 0.00180 0.00138 0.00318 -1.70455 D24 0.31302 -0.00001 0.00182 0.00116 0.00298 0.31600 D25 2.46182 0.00000 0.00171 0.00137 0.00308 2.46490 D26 0.56290 -0.00003 -0.00387 -0.00405 -0.00792 0.55498 D27 2.71558 -0.00002 -0.00432 -0.00418 -0.00850 2.70708 D28 -1.56478 0.00001 -0.00481 -0.00421 -0.00902 -1.57380 D29 -1.54056 -0.00002 -0.00441 -0.00407 -0.00848 -1.54904 D30 0.61212 -0.00001 -0.00486 -0.00420 -0.00906 0.60306 D31 2.61495 0.00002 -0.00535 -0.00423 -0.00958 2.60537 D32 2.72556 -0.00002 -0.00422 -0.00392 -0.00814 2.71742 D33 -1.40495 -0.00001 -0.00467 -0.00405 -0.00872 -1.41367 D34 0.59788 0.00002 -0.00516 -0.00408 -0.00924 0.58864 D35 0.15629 0.00002 0.00580 0.00482 0.01062 0.16691 D36 -1.98850 0.00002 0.00615 0.00499 0.01114 -1.97735 D37 2.28400 0.00004 0.00608 0.00504 0.01112 2.29512 D38 -1.96279 0.00002 0.00611 0.00497 0.01109 -1.95170 D39 2.17561 0.00002 0.00647 0.00515 0.01162 2.18722 D40 0.16492 0.00004 0.00639 0.00520 0.01159 0.17651 D41 2.30331 0.00004 0.00556 0.00484 0.01040 2.31371 D42 0.15852 0.00004 0.00591 0.00501 0.01093 0.16945 D43 -1.85217 0.00005 0.00584 0.00506 0.01090 -1.84127 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.018043 0.001800 NO RMS Displacement 0.004744 0.001200 NO Predicted change in Energy=-1.215814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439230 0.109961 0.329918 2 1 0 1.418646 0.148037 1.439646 3 1 0 2.505537 0.144870 0.040960 4 6 0 0.688545 1.290116 -0.213130 5 1 0 1.277965 2.122120 -0.580877 6 6 0 -0.648796 1.271135 -0.231642 7 1 0 -1.248723 2.089773 -0.614341 8 6 0 -1.394173 0.087736 0.311069 9 1 0 -1.451651 0.188375 1.416224 10 1 0 -2.440814 0.083513 -0.047927 11 6 0 0.810370 -1.208282 -0.155542 12 1 0 1.097241 -1.365119 -1.214011 13 1 0 1.251280 -2.050927 0.408024 14 6 0 -0.725009 -1.254803 -0.043595 15 1 0 -1.019030 -2.008533 0.710455 16 1 0 -1.139656 -1.612542 -1.006308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110572 0.000000 3 H 1.105316 1.771345 0.000000 4 C 1.500398 2.137537 2.162778 0.000000 5 H 2.214573 2.828305 2.408969 1.083921 0.000000 6 C 2.454288 2.885979 3.360447 1.337604 2.135076 7 H 3.469348 3.886395 4.278614 2.133876 2.527117 8 C 2.833553 3.031382 3.909470 2.461344 3.474854 9 H 3.089240 2.870676 4.189579 2.906728 3.895971 10 H 3.898487 4.136722 4.947529 3.357985 4.274257 11 C 1.539124 2.180419 2.177894 2.502029 3.389857 12 H 2.162530 3.071618 2.416261 2.866892 3.548853 13 H 2.170452 2.434686 2.555273 3.444571 4.288701 14 C 2.585735 2.960274 3.521741 2.916074 3.962851 15 H 3.267395 3.335383 4.184249 3.827519 4.899594 16 H 3.376858 3.953130 4.180035 3.520919 4.469181 6 7 8 9 10 6 C 0.000000 7 H 1.084683 0.000000 8 C 1.500185 2.210360 0.000000 9 H 2.128946 2.789209 1.111215 0.000000 10 H 2.157666 2.401454 1.106504 1.770078 0.000000 11 C 2.877928 3.915039 2.599500 3.088339 3.500073 12 H 3.311123 4.218937 3.262484 3.978484 3.997014 13 H 3.880149 4.943747 3.403189 3.651954 4.288971 14 C 2.534075 3.433106 1.541421 2.177577 2.176027 15 H 3.432323 4.313230 2.166699 2.347695 2.640694 16 H 3.025995 3.724603 2.165919 3.034683 2.342671 11 12 13 14 15 11 C 0.000000 12 H 1.107813 0.000000 13 H 1.105467 1.767783 0.000000 14 C 1.540158 2.168557 2.177955 0.000000 15 H 2.176479 2.931921 2.290757 1.105961 0.000000 16 H 2.165601 2.260103 2.812310 1.107576 1.765966 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 1.406433 -0.129526 0.337006 2 1 0 1.372910 -0.143738 1.446982 3 1 0 2.468932 -0.256369 0.060002 4 6 0 0.869073 1.183620 -0.150933 5 1 0 1.593305 1.924433 -0.469631 6 6 0 -0.452745 1.386051 -0.182621 7 1 0 -0.903505 2.310280 -0.527809 8 6 0 -1.391488 0.316070 0.291147 9 1 0 -1.451061 0.369791 1.399463 10 1 0 -2.418194 0.502079 -0.077130 11 6 0 0.578533 -1.300470 -0.221899 12 1 0 0.854323 -1.449643 -1.284413 13 1 0 0.865344 -2.231145 0.301207 14 6 0 -0.945415 -1.099038 -0.126546 15 1 0 -1.372233 -1.830568 0.584678 16 1 0 -1.396161 -1.335361 -1.110266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6217345 4.5892140 2.5794197 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 146.4659487627 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000050 0.000063 0.005402 Ang= -0.62 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) = -0.180534669047E-02 A.U. after 9 cycles NFock= 8 Conv=0.69D-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 -0.000244862 -0.000119298 0.000124413 2 1 0.000074999 0.000010150 -0.000061631 3 1 0.000157073 0.000047192 -0.000061028 4 6 -0.000087987 -0.000147899 -0.000091699 5 1 0.000066713 0.000126002 0.000052327 6 6 -0.000005875 0.000065312 0.000199423 7 1 -0.000019962 0.000033772 -0.000094387 8 6 0.000032807 -0.000098197 -0.000181303 9 1 -0.000004793 0.000063012 0.000059698 10 1 0.000036338 -0.000023501 0.000005538 11 6 0.000066683 0.000080156 -0.000042839 12 1 0.000000034 0.000022587 -0.000027413 13 1 -0.000083036 -0.000090294 -0.000038065 14 6 -0.000152922 0.000065380 0.000038078 15 1 -0.000004322 0.000012098 0.000083404 16 1 0.000169112 -0.000046471 0.000035483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244862 RMS 0.000090966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168974 RMS 0.000044165 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 4 5 6 7 8 9 10 11 DE= -2.15D-06 DEPred=-1.22D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 1.5751D+00 1.5182D-01 Trust test= 1.77D+00 RLast= 5.06D-02 DXMaxT set to 9.37D-01 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00334 0.01038 0.01459 0.01849 Eigenvalues --- 0.03047 0.03558 0.04202 0.04442 0.05240 Eigenvalues --- 0.05444 0.05857 0.05894 0.08392 0.09005 Eigenvalues --- 0.09441 0.09569 0.09963 0.11814 0.12424 Eigenvalues --- 0.14162 0.16013 0.16347 0.19446 0.20726 Eigenvalues --- 0.22112 0.26966 0.28499 0.30418 0.30678 Eigenvalues --- 0.32484 0.32531 0.32848 0.32963 0.33060 Eigenvalues --- 0.33165 0.34631 0.35430 0.39743 0.45167 Eigenvalues --- 0.51357 0.63229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.23710548D-07. DidBck=T Rises=F RFO-DIIS coefs: -2.03382 9.26769 -5.67167 -1.28189 0.71969 Iteration 1 RMS(Cart)= 0.00388192 RMS(Int)= 0.00001457 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00001168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09868 -0.00006 0.00068 0.00012 0.00080 2.09948 R2 2.08875 0.00017 -0.00090 -0.00018 -0.00108 2.08766 R3 2.83534 0.00003 0.00003 0.00001 0.00004 2.83538 R4 2.90852 -0.00003 0.00040 -0.00009 0.00030 2.90882 R5 2.04831 0.00012 -0.00044 -0.00012 -0.00056 2.04775 R6 2.52770 -0.00001 0.00012 -0.00007 0.00007 2.52777 R7 2.04975 0.00007 -0.00012 0.00004 -0.00007 2.04968 R8 2.83494 0.00000 0.00037 -0.00050 -0.00012 2.83482 R9 2.09989 0.00007 -0.00035 -0.00025 -0.00060 2.09929 R10 2.09099 -0.00004 0.00037 0.00000 0.00037 2.09136 R11 2.91286 -0.00005 0.00057 0.00004 0.00061 2.91348 R12 2.09346 0.00002 0.00004 0.00015 0.00019 2.09365 R13 2.08903 0.00002 -0.00006 -0.00013 -0.00019 2.08884 R14 2.91048 -0.00004 -0.00003 -0.00003 -0.00007 2.91041 R15 2.08996 0.00005 0.00007 0.00023 0.00030 2.09026 R16 2.09302 -0.00008 -0.00003 -0.00047 -0.00050 2.09251 A1 1.85253 -0.00002 0.00053 0.00020 0.00072 1.85326 A2 1.90225 -0.00001 -0.00059 0.00036 -0.00023 1.90203 A3 1.91449 0.00001 -0.00073 0.00009 -0.00064 1.91384 A4 1.94250 -0.00003 0.00099 0.00037 0.00136 1.94386 A5 1.91639 0.00003 -0.00002 0.00036 0.00036 1.91675 A6 1.93382 0.00002 -0.00017 -0.00131 -0.00150 1.93231 A7 2.04259 -0.00002 0.00057 0.00025 0.00081 2.04339 A8 2.08757 0.00002 -0.00083 -0.00024 -0.00108 2.08649 A9 2.15301 0.00000 0.00026 -0.00001 0.00024 2.15326 A10 2.14976 0.00000 0.00017 -0.00008 0.00008 2.14984 A11 2.09780 -0.00004 0.00004 0.00042 0.00045 2.09825 A12 2.03553 0.00004 -0.00022 -0.00034 -0.00056 2.03497 A13 1.89025 -0.00005 0.00142 -0.00043 0.00100 1.89125 A14 1.93437 0.00000 -0.00041 -0.00025 -0.00065 1.93372 A15 1.96939 0.00004 -0.00088 0.00088 -0.00002 1.96937 A16 1.84844 0.00000 0.00004 0.00001 0.00004 1.84848 A17 1.90728 0.00002 -0.00018 -0.00050 -0.00067 1.90661 A18 1.90992 -0.00002 0.00009 0.00022 0.00032 1.91024 A19 1.89317 0.00003 -0.00006 -0.00011 -0.00015 1.89302 A20 1.90615 0.00006 -0.00083 0.00050 -0.00031 1.90584 A21 1.99354 -0.00003 -0.00001 -0.00070 -0.00077 1.99277 A22 1.85032 -0.00001 0.00007 0.00021 0.00027 1.85059 A23 1.90003 0.00000 0.00000 0.00011 0.00013 1.90017 A24 1.91509 -0.00005 0.00082 0.00005 0.00089 1.91598 A25 2.00776 0.00003 -0.00045 -0.00004 -0.00054 2.00722 A26 1.89789 -0.00001 0.00027 -0.00043 -0.00015 1.89775 A27 1.89525 0.00007 -0.00072 0.00049 -0.00021 1.89504 A28 1.91258 0.00001 -0.00034 -0.00021 -0.00054 1.91205 A29 1.89630 -0.00012 0.00166 0.00011 0.00179 1.89809 A30 1.84728 0.00003 -0.00043 0.00011 -0.00033 1.84695 D1 1.77995 -0.00005 0.00548 0.00173 0.00720 1.78715 D2 -1.36872 -0.00003 0.00335 0.00108 0.00443 -1.36430 D3 -0.25732 0.00000 0.00462 0.00105 0.00567 -0.25165 D4 2.87719 0.00001 0.00250 0.00040 0.00289 2.88008 D5 -2.39501 -0.00003 0.00407 0.00126 0.00532 -2.38969 D6 0.73951 -0.00002 0.00194 0.00061 0.00254 0.74205 D7 -2.85914 0.00001 -0.00171 -0.00750 -0.00922 -2.86835 D8 -0.84998 0.00005 -0.00211 -0.00704 -0.00915 -0.85913 D9 1.30165 0.00001 -0.00167 -0.00709 -0.00876 1.29289 D10 -0.82972 0.00001 -0.00151 -0.00699 -0.00851 -0.83823 D11 1.17943 0.00005 -0.00190 -0.00654 -0.00844 1.17099 D12 -2.95212 0.00001 -0.00146 -0.00659 -0.00805 -2.96017 D13 1.32309 0.00000 -0.00038 -0.00718 -0.00756 1.31552 D14 -2.95095 0.00004 -0.00077 -0.00672 -0.00749 -2.95844 D15 -0.79931 0.00000 -0.00034 -0.00677 -0.00711 -0.80642 D16 -3.13717 0.00005 -0.00246 0.00187 -0.00059 -3.13775 D17 0.02000 0.00000 -0.00067 0.00170 0.00103 0.02103 D18 -0.00312 0.00007 -0.00473 0.00119 -0.00355 -0.00667 D19 -3.12914 0.00002 -0.00294 0.00101 -0.00193 -3.13107 D20 1.42245 0.00006 -0.00190 0.00109 -0.00081 1.42164 D21 -2.84018 0.00004 -0.00126 0.00071 -0.00054 -2.84072 D22 -0.69128 0.00004 -0.00209 0.00145 -0.00064 -0.69191 D23 -1.70455 0.00001 -0.00022 0.00092 0.00070 -1.70386 D24 0.31600 -0.00001 0.00042 0.00055 0.00097 0.31697 D25 2.46490 0.00000 -0.00041 0.00128 0.00087 2.46577 D26 0.55498 -0.00004 0.00349 -0.00757 -0.00408 0.55091 D27 2.70708 -0.00002 0.00293 -0.00821 -0.00528 2.70180 D28 -1.57380 0.00004 0.00218 -0.00805 -0.00586 -1.57966 D29 -1.54904 -0.00002 0.00240 -0.00725 -0.00485 -1.55389 D30 0.60306 0.00000 0.00184 -0.00790 -0.00606 0.59700 D31 2.60537 0.00006 0.00109 -0.00774 -0.00664 2.59873 D32 2.71742 -0.00003 0.00240 -0.00710 -0.00470 2.71272 D33 -1.41367 0.00000 0.00184 -0.00775 -0.00591 -1.41958 D34 0.58864 0.00006 0.00109 -0.00759 -0.00649 0.58215 D35 0.16691 0.00004 -0.00253 0.01000 0.00747 0.17438 D36 -1.97735 0.00003 -0.00228 0.01076 0.00848 -1.96887 D37 2.29512 0.00006 -0.00251 0.01069 0.00818 2.30330 D38 -1.95170 0.00003 -0.00245 0.01054 0.00809 -1.94361 D39 2.18722 0.00001 -0.00221 0.01130 0.00910 2.19632 D40 0.17651 0.00005 -0.00243 0.01122 0.00880 0.18531 D41 2.31371 0.00006 -0.00298 0.01019 0.00720 2.32091 D42 0.16945 0.00005 -0.00274 0.01095 0.00821 0.17766 D43 -1.84127 0.00008 -0.00296 0.01088 0.00791 -1.83336 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.014967 0.001800 NO RMS Displacement 0.003883 0.001200 NO Predicted change in Energy=-4.453553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438832 0.109712 0.331684 2 1 0 1.412586 0.146042 1.441774 3 1 0 2.505878 0.144065 0.047624 4 6 0 0.689649 1.290092 -0.213004 5 1 0 1.279248 2.120666 -0.582819 6 6 0 -0.647702 1.270605 -0.232870 7 1 0 -1.247607 2.088980 -0.616051 8 6 0 -1.393778 0.088109 0.310675 9 1 0 -1.452414 0.188996 1.415427 10 1 0 -2.440191 0.084313 -0.049585 11 6 0 0.810405 -1.207270 -0.158245 12 1 0 1.094406 -1.358463 -1.218413 13 1 0 1.254381 -2.051641 0.400104 14 6 0 -0.724571 -1.255303 -0.042008 15 1 0 -1.015080 -2.006686 0.715967 16 1 0 -1.143080 -1.616785 -1.001340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110995 0.000000 3 H 1.104743 1.771707 0.000000 4 C 1.500419 2.137704 2.163329 0.000000 5 H 2.214885 2.831235 2.410193 1.083625 0.000000 6 C 2.453572 2.883376 3.360482 1.337640 2.134995 7 H 3.468812 3.884106 4.279230 2.133924 2.527273 8 C 2.832770 3.026287 3.908918 2.461639 3.474865 9 H 3.088703 2.865442 4.188195 2.907341 3.896962 10 H 3.897798 4.131809 4.947385 3.358051 4.273792 11 C 1.539283 2.180399 2.177870 2.500879 3.387512 12 H 2.162630 3.072682 2.419235 2.861733 3.541537 13 H 2.170288 2.437195 2.551786 3.444126 4.286595 14 C 2.585193 2.955134 3.521657 2.916898 3.962945 15 H 3.263203 3.324845 4.179660 3.825942 4.897532 16 H 3.379942 3.950670 4.185190 3.525663 4.473407 6 7 8 9 10 6 C 0.000000 7 H 1.084644 0.000000 8 C 1.500122 2.209903 0.000000 9 H 2.129394 2.789048 1.110897 0.000000 10 H 2.157289 2.400381 1.106699 1.770006 0.000000 11 C 2.876023 3.912833 2.599290 3.089716 3.499481 12 H 3.304275 4.211025 3.259101 3.977189 3.992635 13 H 3.880192 4.943406 3.405770 3.657605 4.291198 14 C 2.534275 3.433267 1.541745 2.177124 2.176690 15 H 3.431602 4.313099 2.166988 2.345532 2.643726 16 H 3.028691 3.727207 2.165848 3.032704 2.341382 11 12 13 14 15 11 C 0.000000 12 H 1.107914 0.000000 13 H 1.105364 1.767960 0.000000 14 C 1.540120 2.168698 2.178502 0.000000 15 H 2.176168 2.934612 2.291778 1.106118 0.000000 16 H 2.166705 2.262784 2.810865 1.107311 1.765659 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 1.404164 -0.145151 0.338881 2 1 0 1.364550 -0.159944 1.449071 3 1 0 2.465771 -0.284445 0.066769 4 6 0 0.882733 1.173910 -0.150449 5 1 0 1.614983 1.905503 -0.471112 6 6 0 -0.436870 1.390327 -0.183536 7 1 0 -0.877519 2.319246 -0.529065 8 6 0 -1.387798 0.331532 0.290862 9 1 0 -1.447923 0.386160 1.398785 10 1 0 -2.412074 0.529243 -0.078665 11 6 0 0.564292 -1.305501 -0.224675 12 1 0 0.836680 -1.451339 -1.288634 13 1 0 0.843720 -2.241325 0.292997 14 6 0 -0.957318 -1.089244 -0.125144 15 1 0 -1.388327 -1.814711 0.589996 16 1 0 -1.415085 -1.323622 -1.105783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6236789 4.5883540 2.5807127 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 146.4744685478 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000088 0.000062 0.005490 Ang= -0.63 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) = -0.180320152825E-02 A.U. after 9 cycles NFock= 8 Conv=0.62D-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 -0.000549072 -0.000196833 0.000378949 2 1 0.000157261 0.000016177 -0.000240949 3 1 0.000346096 0.000104761 -0.000121418 4 6 -0.000166254 -0.000333686 -0.000206345 5 1 0.000147875 0.000242355 0.000100032 6 6 -0.000033755 0.000225594 0.000359284 7 1 -0.000011052 0.000056597 -0.000166926 8 6 -0.000000916 -0.000266750 -0.000392798 9 1 -0.000005178 0.000153846 0.000177625 10 1 0.000118907 -0.000076237 0.000043027 11 6 0.000094395 0.000137947 -0.000195463 12 1 -0.000006390 0.000008729 0.000017209 13 1 -0.000144416 -0.000150630 -0.000038382 14 6 -0.000203962 0.000104343 0.000315202 15 1 -0.000016729 0.000055796 0.000048174 16 1 0.000273192 -0.000082009 -0.000077221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549072 RMS 0.000196628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368764 RMS 0.000089771 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= 2.15D-06 DEPred=-4.45D-06 R=-4.82D-01 Trust test=-4.82D-01 RLast= 4.11D-02 DXMaxT set to 4.68D-01 ITU= -1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00270 0.00856 0.01461 0.01764 Eigenvalues --- 0.03054 0.03399 0.04027 0.04461 0.05237 Eigenvalues --- 0.05414 0.05795 0.05889 0.08171 0.08989 Eigenvalues --- 0.09265 0.09456 0.09672 0.10297 0.11821 Eigenvalues --- 0.12736 0.15994 0.16030 0.19418 0.20558 Eigenvalues --- 0.21444 0.27022 0.28336 0.30283 0.31197 Eigenvalues --- 0.32137 0.32477 0.32711 0.32915 0.32985 Eigenvalues --- 0.33063 0.33459 0.35196 0.35439 0.40104 Eigenvalues --- 0.48509 0.62973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.18719386D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.39806 -6.28469 0.00000 4.56652 -0.67989 Iteration 1 RMS(Cart)= 0.01161010 RMS(Int)= 0.00008073 Iteration 2 RMS(Cart)= 0.00009429 RMS(Int)= 0.00002811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09948 -0.00024 -0.00010 0.00001 -0.00009 2.09939 R2 2.08766 0.00037 0.00157 -0.00029 0.00128 2.08894 R3 2.83538 0.00003 0.00004 -0.00028 -0.00025 2.83513 R4 2.90882 -0.00003 -0.00076 0.00040 -0.00034 2.90848 R5 2.04775 0.00023 0.00088 -0.00008 0.00080 2.04856 R6 2.52777 -0.00001 -0.00012 0.00002 -0.00013 2.52764 R7 2.04968 0.00011 0.00009 0.00028 0.00038 2.05006 R8 2.83482 0.00007 -0.00032 0.00052 0.00019 2.83501 R9 2.09929 0.00019 0.00036 0.00000 0.00035 2.09964 R10 2.09136 -0.00013 -0.00036 0.00037 0.00001 2.09137 R11 2.91348 -0.00010 -0.00141 0.00045 -0.00095 2.91253 R12 2.09365 -0.00002 0.00020 -0.00003 0.00017 2.09382 R13 2.08884 0.00004 0.00022 0.00006 0.00028 2.08912 R14 2.91041 -0.00011 0.00093 -0.00047 0.00048 2.91089 R15 2.09026 0.00000 0.00036 -0.00003 0.00034 2.09060 R16 2.09251 -0.00001 -0.00072 0.00036 -0.00035 2.09216 A1 1.85326 -0.00004 -0.00128 0.00021 -0.00106 1.85220 A2 1.90203 -0.00001 -0.00062 -0.00018 -0.00081 1.90121 A3 1.91384 0.00001 0.00006 0.00034 0.00041 1.91425 A4 1.94386 -0.00008 -0.00223 0.00007 -0.00219 1.94167 A5 1.91675 0.00006 -0.00140 0.00033 -0.00111 1.91564 A6 1.93231 0.00005 0.00517 -0.00072 0.00453 1.93684 A7 2.04339 -0.00005 -0.00122 -0.00001 -0.00122 2.04217 A8 2.08649 0.00005 0.00194 -0.00002 0.00195 2.08844 A9 2.15326 0.00001 -0.00071 0.00002 -0.00070 2.15256 A10 2.14984 0.00000 0.00056 -0.00081 -0.00025 2.14959 A11 2.09825 -0.00012 -0.00205 0.00165 -0.00038 2.09787 A12 2.03497 0.00012 0.00153 -0.00086 0.00067 2.03564 A13 1.89125 -0.00011 0.00011 -0.00014 -0.00005 1.89120 A14 1.93372 0.00002 0.00154 -0.00092 0.00060 1.93432 A15 1.96937 0.00007 -0.00369 0.00236 -0.00128 1.96809 A16 1.84848 0.00001 0.00032 -0.00031 0.00002 1.84850 A17 1.90661 0.00006 0.00106 -0.00013 0.00092 1.90753 A18 1.91024 -0.00006 0.00091 -0.00101 -0.00013 1.91011 A19 1.89302 0.00007 -0.00010 0.00033 0.00020 1.89321 A20 1.90584 0.00011 -0.00012 0.00005 -0.00012 1.90572 A21 1.99277 -0.00007 0.00345 -0.00067 0.00291 1.99568 A22 1.85059 -0.00002 -0.00052 0.00003 -0.00047 1.85012 A23 1.90017 0.00000 -0.00124 0.00026 -0.00102 1.89914 A24 1.91598 -0.00008 -0.00174 0.00006 -0.00171 1.91426 A25 2.00722 0.00008 -0.00050 0.00094 0.00057 2.00778 A26 1.89775 -0.00003 0.00044 -0.00011 0.00030 1.89804 A27 1.89504 0.00011 0.00104 -0.00038 0.00063 1.89566 A28 1.91205 0.00002 -0.00018 -0.00003 -0.00025 1.91179 A29 1.89809 -0.00023 -0.00188 -0.00006 -0.00198 1.89611 A30 1.84695 0.00005 0.00123 -0.00048 0.00077 1.84772 D1 1.78715 -0.00010 -0.01548 0.00116 -0.01433 1.77282 D2 -1.36430 -0.00006 -0.00992 -0.00033 -0.01024 -1.37453 D3 -0.25165 0.00000 -0.01226 0.00098 -0.01127 -0.26292 D4 2.88008 0.00004 -0.00669 -0.00052 -0.00718 2.87290 D5 -2.38969 -0.00006 -0.01254 0.00102 -0.01151 -2.40120 D6 0.74205 -0.00002 -0.00697 -0.00048 -0.00742 0.73463 D7 -2.86835 0.00002 0.03327 -0.00818 0.02511 -2.84324 D8 -0.85913 0.00009 0.03253 -0.00794 0.02459 -0.83454 D9 1.29289 0.00002 0.03263 -0.00830 0.02433 1.31722 D10 -0.83823 0.00002 0.03096 -0.00754 0.02343 -0.81480 D11 1.17099 0.00009 0.03022 -0.00730 0.02291 1.19390 D12 -2.96017 0.00001 0.03031 -0.00766 0.02265 -2.93752 D13 1.31552 -0.00001 0.03068 -0.00772 0.02297 1.33849 D14 -2.95844 0.00007 0.02994 -0.00748 0.02245 -2.93599 D15 -0.80642 -0.00001 0.03003 -0.00784 0.02219 -0.78423 D16 -3.13775 0.00010 0.00195 -0.00133 0.00061 -3.13715 D17 0.02103 0.00000 -0.00196 -0.00025 -0.00220 0.01883 D18 -0.00667 0.00014 0.00789 -0.00292 0.00497 -0.00170 D19 -3.13107 0.00004 0.00398 -0.00184 0.00216 -3.12891 D20 1.42164 0.00013 -0.01055 0.00952 -0.00104 1.42060 D21 -2.84072 0.00009 -0.00925 0.00856 -0.00071 -2.84143 D22 -0.69191 0.00008 -0.00960 0.00827 -0.00135 -0.69327 D23 -1.70386 0.00003 -0.01420 0.01054 -0.00366 -1.70752 D24 0.31697 -0.00001 -0.01291 0.00958 -0.00333 0.31364 D25 2.46577 -0.00001 -0.01325 0.00929 -0.00397 2.46180 D26 0.55091 -0.00008 0.03235 -0.01605 0.01630 0.56721 D27 2.70180 -0.00002 0.03211 -0.01552 0.01661 2.71840 D28 -1.57966 0.00008 0.03435 -0.01634 0.01801 -1.56166 D29 -1.55389 -0.00003 0.03389 -0.01733 0.01656 -1.53733 D30 0.59700 0.00003 0.03365 -0.01679 0.01686 0.61386 D31 2.59873 0.00013 0.03589 -0.01761 0.01826 2.61698 D32 2.71272 -0.00004 0.03241 -0.01632 0.01609 2.72881 D33 -1.41958 0.00002 0.03216 -0.01578 0.01639 -1.40319 D34 0.58215 0.00012 0.03440 -0.01661 0.01779 0.59994 D35 0.17438 0.00008 -0.04150 0.01554 -0.02595 0.14843 D36 -1.96887 0.00004 -0.04158 0.01503 -0.02656 -1.99543 D37 2.30330 0.00010 -0.04192 0.01566 -0.02625 2.27705 D38 -1.94361 0.00004 -0.04279 0.01538 -0.02742 -1.97103 D39 2.19632 0.00000 -0.04288 0.01487 -0.02802 2.16830 D40 0.18531 0.00006 -0.04321 0.01550 -0.02771 0.15759 D41 2.32091 0.00010 -0.04052 0.01517 -0.02534 2.29557 D42 0.17766 0.00007 -0.04060 0.01466 -0.02594 0.15172 D43 -1.83336 0.00012 -0.04094 0.01528 -0.02563 -1.85899 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.046827 0.001800 NO RMS Displacement 0.011606 0.001200 NO Predicted change in Energy=-6.381504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440247 0.111063 0.326416 2 1 0 1.427150 0.152823 1.436502 3 1 0 2.504751 0.145624 0.030459 4 6 0 0.687056 1.290698 -0.213976 5 1 0 1.275139 2.123836 -0.581677 6 6 0 -0.650290 1.271543 -0.229373 7 1 0 -1.251155 2.090502 -0.610359 8 6 0 -1.394320 0.087135 0.313083 9 1 0 -1.448086 0.184009 1.418629 10 1 0 -2.442326 0.084163 -0.042547 11 6 0 0.810387 -1.209972 -0.150007 12 1 0 1.103850 -1.378423 -1.205077 13 1 0 1.245406 -2.048077 0.424884 14 6 0 -0.726031 -1.253733 -0.048711 15 1 0 -1.026128 -2.013377 0.697462 16 1 0 -1.134686 -1.602384 -1.016786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110949 0.000000 3 H 1.105420 1.771507 0.000000 4 C 1.500286 2.136955 2.162166 0.000000 5 H 2.214305 2.825074 2.408314 1.084050 0.000000 6 C 2.454783 2.888327 3.359984 1.337572 2.134900 7 H 3.469780 3.888131 4.277854 2.133886 2.526677 8 C 2.834700 3.037611 3.909739 2.461398 3.474875 9 H 3.088806 2.875461 4.189680 2.906715 3.896166 10 H 3.900158 4.143083 4.947997 3.358294 4.274397 11 C 1.539103 2.180509 2.177402 2.504527 3.393613 12 H 2.162684 3.070371 2.410766 2.877535 3.561430 13 H 2.170148 2.429066 2.560048 3.444897 4.291725 14 C 2.587693 2.969924 3.521708 2.915177 3.961907 15 H 3.276267 3.355171 4.192050 3.831792 4.903932 16 H 3.371999 3.957572 4.171062 3.511862 4.458844 6 7 8 9 10 6 C 0.000000 7 H 1.084843 0.000000 8 C 1.500220 2.210593 0.000000 9 H 2.129582 2.791110 1.111084 0.000000 10 H 2.157815 2.401394 1.106705 1.770175 0.000000 11 C 2.880589 3.918547 2.599553 3.082938 3.502352 12 H 3.324353 4.234759 3.270096 3.979624 4.008241 13 H 3.878349 4.942912 3.397026 3.636569 4.285359 14 C 2.532863 3.431489 1.541244 2.177511 2.176160 15 H 3.433799 4.313104 2.166902 2.350880 2.636836 16 H 3.018960 3.717010 2.165742 3.036556 2.345955 11 12 13 14 15 11 C 0.000000 12 H 1.108002 0.000000 13 H 1.105514 1.767837 0.000000 14 C 1.540376 2.168224 2.177576 0.000000 15 H 2.176338 2.925684 2.288092 1.106296 0.000000 16 H 2.165318 2.257578 2.818136 1.107125 1.766167 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 1.409288 -0.113540 0.333545 2 1 0 1.383897 -0.125263 1.444142 3 1 0 2.471350 -0.228930 0.049534 4 6 0 0.855432 1.193413 -0.152228 5 1 0 1.570619 1.943073 -0.471104 6 6 0 -0.468541 1.381490 -0.180851 7 1 0 -0.929983 2.301150 -0.524625 8 6 0 -1.394704 0.300593 0.293012 9 1 0 -1.451737 0.349753 1.401542 10 1 0 -2.424544 0.476865 -0.071892 11 6 0 0.592260 -1.296430 -0.216069 12 1 0 0.874266 -1.455681 -1.275682 13 1 0 0.883612 -2.219008 0.318838 14 6 0 -0.934157 -1.107715 -0.131251 15 1 0 -1.359961 -1.847993 0.572006 16 1 0 -1.374987 -1.340828 -1.119711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6193711 4.5891949 2.5774870 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 146.4510668334 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000203 -0.000158 -0.010850 Ang= 1.24 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) = -0.180051669659E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.000235222 -0.000093241 0.000340255 2 1 0.000054083 -0.000016559 -0.000204563 3 1 0.000159590 0.000035183 -0.000039570 4 6 -0.000124703 -0.000176037 -0.000139098 5 1 0.000057586 0.000082049 0.000037592 6 6 -0.000076957 0.000072320 0.000164180 7 1 0.000016739 -0.000018143 -0.000033969 8 6 0.000001291 -0.000095384 -0.000277565 9 1 0.000017955 0.000097171 0.000085067 10 1 0.000123300 -0.000039833 0.000042370 11 6 0.000001891 0.000060801 -0.000180536 12 1 -0.000003451 0.000053688 0.000062371 13 1 -0.000032113 -0.000063879 -0.000038201 14 6 0.000012143 0.000071851 0.000353076 15 1 -0.000018846 0.000109541 -0.000041850 16 1 0.000046713 -0.000079527 -0.000129558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353076 RMS 0.000121714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205665 RMS 0.000052850 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= 2.68D-06 DEPred=-6.38D-06 R=-4.21D-01 Trust test=-4.21D-01 RLast= 1.21D-01 DXMaxT set to 2.34D-01 ITU= -1 -1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00439 0.00846 0.01508 0.01743 Eigenvalues --- 0.03010 0.03171 0.03905 0.04593 0.05243 Eigenvalues --- 0.05402 0.05760 0.05925 0.07702 0.08991 Eigenvalues --- 0.09058 0.09573 0.09869 0.10145 0.11867 Eigenvalues --- 0.12758 0.15951 0.16014 0.19450 0.20764 Eigenvalues --- 0.21328 0.27028 0.28544 0.29069 0.31720 Eigenvalues --- 0.32417 0.32606 0.32759 0.32955 0.33061 Eigenvalues --- 0.33261 0.35059 0.35065 0.35771 0.41011 Eigenvalues --- 0.48452 0.62825 Eigenvalue 1 is 9.64D-05 Eigenvector: D40 D38 D39 D37 D35 1 -0.23924 -0.23874 -0.23691 -0.23126 -0.23076 D43 D41 D36 D42 D26 1 -0.23018 -0.22967 -0.22892 -0.22784 0.17351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.19151517D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.62259 6.18965 -9.27733 0.00000 7.71027 Iteration 1 RMS(Cart)= 0.02619242 RMS(Int)= 0.00039869 Iteration 2 RMS(Cart)= 0.00049248 RMS(Int)= 0.00008431 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09939 -0.00021 -0.00236 -0.00104 -0.00340 2.09598 R2 2.08894 0.00017 0.00104 -0.00041 0.00062 2.08957 R3 2.83513 0.00002 0.00101 -0.00019 0.00086 2.83599 R4 2.90848 -0.00006 -0.00091 0.00078 -0.00017 2.90831 R5 2.04856 0.00008 0.00007 -0.00025 -0.00018 2.04838 R6 2.52764 -0.00004 0.00008 0.00019 0.00036 2.52800 R7 2.05006 -0.00001 -0.00118 0.00019 -0.00099 2.04907 R8 2.83501 -0.00010 -0.00119 0.00135 0.00021 2.83522 R9 2.09964 0.00009 0.00107 0.00066 0.00173 2.10137 R10 2.09137 -0.00013 -0.00199 0.00011 -0.00188 2.08949 R11 2.91253 -0.00011 -0.00071 0.00138 0.00063 2.91316 R12 2.09382 -0.00007 -0.00085 -0.00045 -0.00130 2.09252 R13 2.08912 0.00002 -0.00017 0.00003 -0.00014 2.08898 R14 2.91089 -0.00007 -0.00007 -0.00113 -0.00129 2.90960 R15 2.09060 -0.00010 -0.00159 -0.00073 -0.00232 2.08828 R16 2.09216 0.00012 0.00155 0.00153 0.00309 2.09525 A1 1.85220 -0.00002 -0.00026 0.00047 0.00017 1.85237 A2 1.90121 0.00002 0.00325 0.00135 0.00467 1.90589 A3 1.91425 0.00001 0.00064 0.00122 0.00192 1.91618 A4 1.94167 -0.00002 0.00061 0.00063 0.00132 1.94299 A5 1.91564 0.00002 0.00106 0.00153 0.00265 1.91830 A6 1.93684 -0.00002 -0.00506 -0.00492 -0.01019 1.92665 A7 2.04217 -0.00004 0.00030 0.00030 0.00066 2.04283 A8 2.08844 0.00004 -0.00115 -0.00080 -0.00203 2.08641 A9 2.15256 0.00000 0.00080 0.00049 0.00135 2.15391 A10 2.14959 0.00002 0.00185 -0.00132 0.00057 2.15016 A11 2.09787 -0.00007 -0.00362 0.00272 -0.00097 2.09690 A12 2.03564 0.00005 0.00177 -0.00144 0.00038 2.03602 A13 1.89120 -0.00006 -0.00304 -0.00184 -0.00484 1.88636 A14 1.93432 0.00001 0.00247 -0.00123 0.00131 1.93564 A15 1.96809 0.00004 -0.00122 0.00619 0.00478 1.97287 A16 1.84850 0.00001 0.00039 -0.00085 -0.00049 1.84801 A17 1.90753 0.00004 0.00011 -0.00074 -0.00059 1.90694 A18 1.91011 -0.00004 0.00132 -0.00196 -0.00058 1.90953 A19 1.89321 0.00002 -0.00054 0.00041 -0.00001 1.89320 A20 1.90572 0.00003 0.00160 0.00112 0.00285 1.90856 A21 1.99568 -0.00005 -0.00363 -0.00353 -0.00754 1.98814 A22 1.85012 -0.00001 0.00018 0.00021 0.00033 1.85045 A23 1.89914 0.00003 0.00166 0.00138 0.00313 1.90227 A24 1.91426 -0.00001 0.00097 0.00066 0.00178 1.91604 A25 2.00778 0.00005 -0.00159 0.00188 -0.00010 2.00768 A26 1.89804 -0.00002 -0.00007 -0.00045 -0.00041 1.89763 A27 1.89566 0.00001 0.00020 -0.00065 -0.00032 1.89534 A28 1.91179 0.00002 0.00254 0.00072 0.00339 1.91518 A29 1.89611 -0.00008 -0.00118 -0.00057 -0.00165 1.89446 A30 1.84772 0.00002 0.00021 -0.00118 -0.00103 1.84669 D1 1.77282 -0.00003 0.00868 0.00831 0.01703 1.78985 D2 -1.37453 0.00000 0.01037 0.00490 0.01529 -1.35924 D3 -0.26292 0.00000 0.00665 0.00655 0.01319 -0.24973 D4 2.87290 0.00002 0.00834 0.00314 0.01146 2.88436 D5 -2.40120 -0.00001 0.00846 0.00761 0.01603 -2.38517 D6 0.73463 0.00002 0.01015 0.00420 0.01430 0.74893 D7 -2.84324 0.00002 -0.01606 -0.03431 -0.05042 -2.89367 D8 -0.83454 0.00003 -0.01528 -0.03324 -0.04852 -0.88306 D9 1.31722 0.00000 -0.01537 -0.03402 -0.04939 1.26783 D10 -0.81480 0.00001 -0.01539 -0.03216 -0.04757 -0.86237 D11 1.19390 0.00003 -0.01462 -0.03108 -0.04566 1.14824 D12 -2.93752 -0.00001 -0.01470 -0.03187 -0.04653 -2.98405 D13 1.33849 -0.00001 -0.01735 -0.03365 -0.05099 1.28751 D14 -2.93599 0.00001 -0.01658 -0.03258 -0.04908 -2.98507 D15 -0.78423 -0.00002 -0.01666 -0.03336 -0.04995 -0.83418 D16 -3.13715 0.00003 0.00434 -0.00063 0.00373 -3.13341 D17 0.01883 -0.00001 0.00307 0.00230 0.00537 0.02421 D18 -0.00170 0.00006 0.00615 -0.00427 0.00188 0.00018 D19 -3.12891 0.00002 0.00489 -0.00134 0.00352 -3.12539 D20 1.42060 0.00006 -0.01277 0.01888 0.00610 1.42671 D21 -2.84143 0.00003 -0.01272 0.01610 0.00341 -2.83802 D22 -0.69327 0.00002 -0.01004 0.01713 0.00715 -0.68612 D23 -1.70752 0.00003 -0.01397 0.02163 0.00763 -1.69988 D24 0.31364 0.00000 -0.01391 0.01884 0.00495 0.31858 D25 2.46180 -0.00001 -0.01123 0.01987 0.00868 2.47048 D26 0.56721 -0.00002 0.00266 -0.04531 -0.04269 0.52452 D27 2.71840 0.00002 0.00481 -0.04338 -0.03863 2.67978 D28 -1.56166 0.00003 0.00513 -0.04536 -0.04023 -1.60188 D29 -1.53733 0.00000 0.00723 -0.04651 -0.03927 -1.57660 D30 0.61386 0.00004 0.00939 -0.04458 -0.03520 0.57866 D31 2.61698 0.00006 0.00971 -0.04656 -0.03681 2.58018 D32 2.72881 -0.00001 0.00597 -0.04397 -0.03803 2.69078 D33 -1.40319 0.00003 0.00813 -0.04205 -0.03396 -1.43715 D34 0.59994 0.00004 0.00845 -0.04403 -0.03556 0.56438 D35 0.14843 0.00007 0.01091 0.05245 0.06333 0.21176 D36 -1.99543 0.00005 0.01015 0.05113 0.06128 -1.93415 D37 2.27705 0.00006 0.00918 0.05246 0.06159 2.33864 D38 -1.97103 0.00005 0.01282 0.05328 0.06614 -1.90489 D39 2.16830 0.00003 0.01206 0.05196 0.06409 2.23239 D40 0.15759 0.00004 0.01110 0.05329 0.06440 0.22199 D41 2.29557 0.00006 0.01114 0.05189 0.06301 2.35858 D42 0.15172 0.00004 0.01038 0.05057 0.06095 0.21267 D43 -1.85899 0.00005 0.00941 0.05190 0.06126 -1.79773 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.108494 0.001800 NO RMS Displacement 0.026243 0.001200 NO Predicted change in Energy=-1.093571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436739 0.106884 0.338082 2 1 0 1.402245 0.136002 1.446311 3 1 0 2.507083 0.143462 0.062928 4 6 0 0.691618 1.288628 -0.210094 5 1 0 1.284746 2.119740 -0.573977 6 6 0 -0.645741 1.270405 -0.237352 7 1 0 -1.242773 2.087542 -0.626697 8 6 0 -1.394356 0.088956 0.305556 9 1 0 -1.460433 0.200097 1.410011 10 1 0 -2.437615 0.080702 -0.060702 11 6 0 0.809888 -1.204237 -0.168450 12 1 0 1.080628 -1.333724 -1.234318 13 1 0 1.263413 -2.058109 0.367471 14 6 0 -0.722718 -1.257249 -0.030751 15 1 0 -1.002564 -1.996146 0.741839 16 1 0 -1.149198 -1.637522 -0.980936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109147 0.000000 3 H 1.105750 1.770443 0.000000 4 C 1.500740 2.139442 2.163761 0.000000 5 H 2.215072 2.833828 2.409446 1.083956 0.000000 6 C 2.453901 2.883719 3.361617 1.337760 2.135758 7 H 3.468946 3.886127 4.279772 2.133937 2.528274 8 C 2.831339 3.020681 3.909356 2.460974 3.474946 9 H 3.090522 2.863625 4.190349 2.905333 3.893231 10 H 3.894911 4.125368 4.946641 3.357603 4.275172 11 C 1.539011 2.180500 2.179518 2.496016 3.382124 12 H 2.162084 3.073972 2.428930 2.842023 3.521950 13 H 2.172118 2.448937 2.546836 3.444006 4.282662 14 C 2.580726 2.939103 3.521701 2.917875 3.965988 15 H 3.245913 3.290204 4.166109 3.816564 4.889138 16 H 3.386714 3.942940 4.198803 3.541913 4.495188 6 7 8 9 10 6 C 0.000000 7 H 1.084319 0.000000 8 C 1.500333 2.210525 0.000000 9 H 2.126756 2.785319 1.111998 0.000000 10 H 2.158104 2.403207 1.105713 1.769784 0.000000 11 C 2.871838 3.906304 2.599177 3.101298 3.494131 12 H 3.279601 4.180007 3.243575 3.975183 3.969384 13 H 3.884544 4.945276 3.417229 3.688593 4.295980 14 C 2.537252 3.437039 1.541580 2.178045 2.175289 15 H 3.428775 4.313594 2.165985 2.340851 2.648912 16 H 3.043424 3.743039 2.167000 3.031557 2.336480 11 12 13 14 15 11 C 0.000000 12 H 1.107313 0.000000 13 H 1.105438 1.767448 0.000000 14 C 1.539692 2.169442 2.178226 0.000000 15 H 2.177322 2.946810 2.297530 1.105069 0.000000 16 H 2.164691 2.264646 2.795673 1.108758 1.765804 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 1.399327 -0.165823 0.344608 2 1 0 1.350355 -0.186307 1.452484 3 1 0 2.462483 -0.317467 0.081194 4 6 0 0.899121 1.160931 -0.147063 5 1 0 1.644114 1.882826 -0.461406 6 6 0 -0.417226 1.395953 -0.187011 7 1 0 -0.843253 2.329261 -0.537990 8 6 0 -1.383889 0.350694 0.286270 9 1 0 -1.448440 0.416793 1.394423 10 1 0 -2.403242 0.557167 -0.089080 11 6 0 0.547415 -1.308587 -0.235815 12 1 0 0.808816 -1.433109 -1.304602 13 1 0 0.822900 -2.258283 0.258332 14 6 0 -0.970265 -1.079234 -0.114593 15 1 0 -1.397880 -1.790079 0.615490 16 1 0 -1.442749 -1.324407 -1.087215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6267711 4.5894444 2.5837182 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 146.4975595064 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.000411 0.000245 0.017404 Ang= -2.00 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) = -0.181049370107E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 0.000125190 -0.000075059 -0.000731990 2 1 0.000003992 0.000070563 0.000466593 3 1 -0.000096534 -0.000004181 -0.000051010 4 6 -0.000024594 0.000160971 0.000218638 5 1 -0.000015209 0.000066477 0.000004399 6 6 0.000289632 -0.000232560 0.000104902 7 1 -0.000119257 0.000152533 -0.000092339 8 6 0.000192235 0.000119020 0.000288043 9 1 -0.000072839 -0.000116314 -0.000164578 10 1 -0.000257768 0.000075862 -0.000176225 11 6 0.000195442 0.000015400 0.000481939 12 1 0.000001349 -0.000033533 -0.000269748 13 1 -0.000118535 -0.000044834 -0.000013395 14 6 -0.000450668 -0.000010018 -0.000961539 15 1 0.000071881 -0.000233981 0.000399213 16 1 0.000275683 0.000089653 0.000497098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961539 RMS 0.000265676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562793 RMS 0.000118481 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -9.98D-06 DEPred=-1.09D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 3.9378D-01 8.0413D-01 Trust test= 9.12D-01 RLast= 2.68D-01 DXMaxT set to 3.94D-01 ITU= 1 -1 -1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00337 0.00969 0.01533 0.01765 Eigenvalues --- 0.03004 0.03153 0.03868 0.04571 0.05246 Eigenvalues --- 0.05413 0.05749 0.05915 0.07592 0.08942 Eigenvalues --- 0.08981 0.09581 0.09974 0.10115 0.11858 Eigenvalues --- 0.12790 0.15955 0.16021 0.19395 0.20505 Eigenvalues --- 0.21290 0.26951 0.28585 0.29206 0.31636 Eigenvalues --- 0.32356 0.32640 0.32831 0.32953 0.33061 Eigenvalues --- 0.33155 0.34439 0.35062 0.35511 0.41101 Eigenvalues --- 0.48413 0.62953 Eigenvalue 1 is 8.15D-05 Eigenvector: D40 D38 D39 D37 D35 1 -0.23385 -0.23339 -0.23158 -0.22697 -0.22651 D36 D43 D41 D42 D28 1 -0.22469 -0.22409 -0.22363 -0.22182 0.18740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.27338894D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15063 5.20669 1.95169 -8.30901 0.00000 Iteration 1 RMS(Cart)= 0.03396391 RMS(Int)= 0.00064280 Iteration 2 RMS(Cart)= 0.00080353 RMS(Int)= 0.00007779 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09598 0.00047 0.00217 -0.00226 -0.00009 2.09589 R2 2.08957 -0.00008 -0.00015 -0.00045 -0.00060 2.08897 R3 2.83599 0.00002 -0.00028 0.00017 -0.00006 2.83593 R4 2.90831 0.00004 0.00014 -0.00142 -0.00111 2.90720 R5 2.04838 0.00004 0.00025 -0.00041 -0.00017 2.04821 R6 2.52800 -0.00003 0.00016 -0.00050 -0.00040 2.52760 R7 2.04907 0.00021 0.00063 -0.00003 0.00060 2.04967 R8 2.83522 0.00008 0.00043 -0.00123 -0.00089 2.83432 R9 2.10137 -0.00017 -0.00076 0.00066 -0.00010 2.10128 R10 2.08949 0.00030 0.00097 0.00000 0.00097 2.09047 R11 2.91316 0.00012 -0.00020 0.00091 0.00060 2.91376 R12 2.09252 0.00026 0.00115 -0.00119 -0.00004 2.09248 R13 2.08898 -0.00002 0.00002 0.00002 0.00004 2.08901 R14 2.90960 0.00010 0.00099 -0.00252 -0.00148 2.90812 R15 2.08828 0.00042 0.00193 -0.00205 -0.00011 2.08817 R16 2.09525 -0.00056 -0.00284 0.00367 0.00082 2.09607 A1 1.85237 0.00003 -0.00051 0.00151 0.00106 1.85343 A2 1.90589 -0.00010 -0.00167 0.00272 0.00094 1.90682 A3 1.91618 -0.00002 -0.00054 0.00137 0.00077 1.91694 A4 1.94299 -0.00001 -0.00111 0.00268 0.00149 1.94448 A5 1.91830 -0.00001 -0.00101 0.00237 0.00123 1.91952 A6 1.92665 0.00010 0.00456 -0.01011 -0.00520 1.92145 A7 2.04283 0.00008 -0.00028 0.00021 -0.00010 2.04273 A8 2.08641 -0.00007 0.00112 -0.00029 0.00090 2.08731 A9 2.15391 -0.00001 -0.00084 0.00003 -0.00084 2.15307 A10 2.15016 -0.00006 -0.00026 -0.00206 -0.00228 2.14788 A11 2.09690 0.00012 0.00023 0.00602 0.00616 2.10306 A12 2.03602 -0.00006 0.00007 -0.00408 -0.00398 2.03204 A13 1.88636 0.00003 0.00239 -0.00514 -0.00265 1.88370 A14 1.93564 -0.00003 -0.00007 -0.00363 -0.00367 1.93197 A15 1.97287 0.00001 -0.00280 0.01239 0.00938 1.98225 A16 1.84801 0.00000 -0.00009 -0.00079 -0.00092 1.84709 A17 1.90694 -0.00007 -0.00040 -0.00071 -0.00111 1.90583 A18 1.90953 0.00006 0.00114 -0.00296 -0.00170 1.90782 A19 1.89320 0.00000 -0.00004 0.00067 0.00059 1.89379 A20 1.90856 0.00007 -0.00007 0.00141 0.00119 1.90976 A21 1.98814 0.00006 0.00346 -0.00805 -0.00430 1.98384 A22 1.85045 0.00002 -0.00038 0.00072 0.00040 1.85085 A23 1.90227 -0.00009 -0.00180 0.00333 0.00143 1.90370 A24 1.91604 -0.00006 -0.00144 0.00252 0.00100 1.91704 A25 2.00768 -0.00007 -0.00104 0.00317 0.00213 2.00981 A26 1.89763 0.00003 0.00019 -0.00121 -0.00096 1.89667 A27 1.89534 0.00013 0.00186 -0.00195 -0.00014 1.89520 A28 1.91518 -0.00003 -0.00215 0.00134 -0.00085 1.91434 A29 1.89446 -0.00008 0.00038 0.00047 0.00089 1.89535 A30 1.84669 0.00002 0.00097 -0.00232 -0.00135 1.84535 D1 1.78985 -0.00004 -0.01163 0.01268 0.00103 1.79088 D2 -1.35924 -0.00009 -0.01072 0.00698 -0.00375 -1.36299 D3 -0.24973 -0.00001 -0.00937 0.00759 -0.00172 -0.25146 D4 2.88436 -0.00006 -0.00846 0.00189 -0.00650 2.87786 D5 -2.38517 -0.00006 -0.01053 0.00978 -0.00068 -2.38585 D6 0.74893 -0.00011 -0.00962 0.00408 -0.00546 0.74347 D7 -2.89367 -0.00004 0.02502 -0.06417 -0.03909 -2.93276 D8 -0.88306 0.00002 0.02451 -0.06219 -0.03765 -0.92071 D9 1.26783 0.00004 0.02503 -0.06356 -0.03850 1.22933 D10 -0.86237 -0.00003 0.02351 -0.06016 -0.03664 -0.89901 D11 1.14824 0.00004 0.02301 -0.05819 -0.03521 1.11304 D12 -2.98405 0.00005 0.02353 -0.05956 -0.03605 -3.02010 D13 1.28751 0.00003 0.02453 -0.06200 -0.03744 1.25006 D14 -2.98507 0.00009 0.02402 -0.06002 -0.03601 -3.02107 D15 -0.83418 0.00011 0.02454 -0.06139 -0.03685 -0.87103 D16 -3.13341 0.00004 0.00327 -0.00518 -0.00186 -3.13527 D17 0.02421 0.00002 0.00075 0.00441 0.00519 0.02940 D18 0.00018 -0.00001 0.00425 -0.01126 -0.00695 -0.00677 D19 -3.12539 -0.00003 0.00173 -0.00167 0.00011 -3.12528 D20 1.42671 0.00000 -0.00632 0.04216 0.03586 1.46257 D21 -2.83802 0.00000 -0.00508 0.03625 0.03124 -2.80677 D22 -0.68612 0.00006 -0.00566 0.03873 0.03312 -0.65300 D23 -1.69988 -0.00002 -0.00868 0.05113 0.04246 -1.65743 D24 0.31858 -0.00002 -0.00744 0.04521 0.03784 0.35642 D25 2.47048 0.00004 -0.00802 0.04770 0.03971 2.51019 D26 0.52452 -0.00007 0.02066 -0.09382 -0.07310 0.45142 D27 2.67978 -0.00013 0.01724 -0.09073 -0.07344 2.60633 D28 -1.60188 -0.00002 0.01946 -0.09512 -0.07561 -1.67750 D29 -1.57660 -0.00007 0.01975 -0.09491 -0.07511 -1.65171 D30 0.57866 -0.00013 0.01632 -0.09181 -0.07546 0.50320 D31 2.58018 -0.00002 0.01855 -0.09621 -0.07763 2.50255 D32 2.69078 -0.00006 0.01945 -0.09192 -0.07245 2.61833 D33 -1.43715 -0.00012 0.01603 -0.08883 -0.07280 -1.50994 D34 0.56438 -0.00001 0.01825 -0.09322 -0.07496 0.48941 D35 0.21176 -0.00007 -0.03003 0.10423 0.07430 0.28606 D36 -1.93415 -0.00004 -0.02783 0.10245 0.07468 -1.85946 D37 2.33864 -0.00001 -0.02803 0.10422 0.07626 2.41490 D38 -1.90489 -0.00005 -0.03099 0.10636 0.07538 -1.82950 D39 2.23239 -0.00001 -0.02879 0.10458 0.07577 2.30816 D40 0.22199 0.00002 -0.02899 0.10635 0.07734 0.29933 D41 2.35858 0.00001 -0.02875 0.10221 0.07354 2.43211 D42 0.21267 0.00005 -0.02655 0.10044 0.07392 0.28659 D43 -1.79773 0.00008 -0.02675 0.10221 0.07549 -1.72223 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.121568 0.001800 NO RMS Displacement 0.033934 0.001200 NO Predicted change in Energy=-1.761295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439688 0.101213 0.340785 2 1 0 1.399673 0.116314 1.449059 3 1 0 2.510928 0.137884 0.070444 4 6 0 0.697871 1.289570 -0.197401 5 1 0 1.293243 2.124248 -0.548989 6 6 0 -0.638979 1.271443 -0.236685 7 1 0 -1.230986 2.095915 -0.619058 8 6 0 -1.399898 0.089802 0.287056 9 1 0 -1.509161 0.213108 1.386731 10 1 0 -2.428893 0.076353 -0.118810 11 6 0 0.808639 -1.198928 -0.186620 12 1 0 1.050188 -1.295439 -1.262925 13 1 0 1.281226 -2.065298 0.311476 14 6 0 -0.718375 -1.261831 -0.006300 15 1 0 -0.968442 -1.967810 0.806169 16 1 0 -1.165761 -1.691116 -0.926011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109100 0.000000 3 H 1.105434 1.770857 0.000000 4 C 1.500709 2.140067 2.164554 0.000000 5 H 2.214907 2.834665 2.410828 1.083868 0.000000 6 C 2.454336 2.886548 3.361725 1.337550 2.135016 7 H 3.468809 3.887969 4.279161 2.132716 2.525361 8 C 2.840117 3.031263 3.917115 2.464707 3.477205 9 H 3.130852 2.911112 4.230767 2.922197 3.905501 10 H 3.895865 4.137357 4.943828 3.354807 4.270038 11 C 1.538422 2.180511 2.179664 2.490985 3.377817 12 H 2.161997 3.077344 2.442550 2.818110 3.501863 13 H 2.172495 2.463241 2.534615 3.443021 4.277013 14 C 2.575964 2.916072 3.520439 2.924366 3.975758 15 H 3.208820 3.219448 4.132948 3.793979 4.867917 16 H 3.406696 3.935634 4.225660 3.590054 4.554761 6 7 8 9 10 6 C 0.000000 7 H 1.084637 0.000000 8 C 1.499860 2.207729 0.000000 9 H 2.124328 2.765056 1.111948 0.000000 10 H 2.155441 2.400804 1.106227 1.769537 0.000000 11 C 2.863709 3.899110 2.600544 3.137112 3.480308 12 H 3.239651 4.137585 3.213138 3.980787 3.910859 13 H 3.888638 4.949020 3.439982 3.759464 4.305438 14 C 2.544967 3.451478 1.541896 2.177458 2.174687 15 H 3.418896 4.314402 2.165502 2.320740 2.677145 16 H 3.086976 3.800010 2.167491 3.015422 2.317546 11 12 13 14 15 11 C 0.000000 12 H 1.107291 0.000000 13 H 1.105457 1.767710 0.000000 14 C 1.538909 2.169805 2.178289 0.000000 15 H 2.175966 2.967845 2.305479 1.105010 0.000000 16 H 2.164995 2.276072 2.767514 1.109193 1.765204 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 1.393725 -0.215575 0.346182 2 1 0 1.336127 -0.246296 1.453359 3 1 0 2.452241 -0.401297 0.087271 4 6 0 0.940047 1.131291 -0.135748 5 1 0 1.710119 1.831435 -0.438330 6 6 0 -0.367463 1.408415 -0.187334 7 1 0 -0.757503 2.360242 -0.531325 8 6 0 -1.378210 0.398009 0.267693 9 1 0 -1.479575 0.488324 1.371322 10 1 0 -2.377103 0.630178 -0.147092 11 6 0 0.504542 -1.318498 -0.253532 12 1 0 0.740365 -1.412825 -1.331300 13 1 0 0.766638 -2.290652 0.202822 14 6 0 -1.002612 -1.054088 -0.089772 15 1 0 -1.416767 -1.727005 0.682695 16 1 0 -1.514713 -1.329428 -1.034362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6322359 4.5842146 2.5795606 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 146.4832161060 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.000007 0.000168 0.016136 Ang= 1.85 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) = -0.185229033804E-02 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 -0.000017923 -0.000009386 -0.000622843 2 1 0.000082449 0.000067055 0.000453255 3 1 -0.000020934 0.000068453 -0.000078317 4 6 0.000129076 0.000016631 0.000059059 5 1 0.000040717 0.000183180 0.000111283 6 6 0.000253651 0.000029117 0.000245084 7 1 -0.000117029 0.000163013 -0.000273817 8 6 -0.000071864 0.000078921 0.000230556 9 1 -0.000071551 -0.000119553 -0.000061359 10 1 -0.000198559 0.000068736 -0.000120510 11 6 0.000263533 -0.000078432 0.000400586 12 1 0.000001258 -0.000015837 -0.000337112 13 1 -0.000236618 -0.000109775 -0.000048448 14 6 -0.000672573 -0.000211626 -0.001100999 15 1 0.000097154 -0.000268509 0.000527888 16 1 0.000539214 0.000138012 0.000615693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100999 RMS 0.000297560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781418 RMS 0.000155942 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 Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 DE= -4.18D-05 DEPred=-1.76D-05 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 6.6225D-01 1.0471D+00 Trust test= 2.37D+00 RLast= 3.49D-01 DXMaxT set to 6.62D-01 ITU= 1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00014 0.00102 0.00647 0.01447 0.01601 Eigenvalues --- 0.02629 0.03051 0.03697 0.04379 0.05228 Eigenvalues --- 0.05359 0.05664 0.05811 0.07019 0.08671 Eigenvalues --- 0.08930 0.09506 0.09638 0.10054 0.11730 Eigenvalues --- 0.12698 0.15850 0.15993 0.19350 0.19845 Eigenvalues --- 0.21215 0.25746 0.27688 0.28515 0.31011 Eigenvalues --- 0.31556 0.32296 0.32664 0.32899 0.32963 Eigenvalues --- 0.33060 0.33222 0.35018 0.35422 0.39442 Eigenvalues --- 0.48312 0.62573 Use linear search instead of GDIIS. RFO step: Lambda=-2.79678147D-04 EMin=-1.41913931D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09758491 RMS(Int)= 0.01206355 Iteration 2 RMS(Cart)= 0.01139787 RMS(Int)= 0.00163968 Iteration 3 RMS(Cart)= 0.00011343 RMS(Int)= 0.00163603 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00163603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09589 0.00045 0.00000 -0.00007 -0.00007 2.09582 R2 2.08897 0.00000 0.00000 0.00410 0.00410 2.09306 R3 2.83593 0.00001 0.00000 -0.00308 -0.00197 2.83396 R4 2.90720 0.00021 0.00000 -0.00405 -0.00327 2.90392 R5 2.04821 0.00013 0.00000 0.00417 0.00417 2.05238 R6 2.52760 0.00013 0.00000 -0.00130 -0.00030 2.52731 R7 2.04967 0.00028 0.00000 0.00526 0.00526 2.05493 R8 2.83432 0.00037 0.00000 0.00079 0.00078 2.83511 R9 2.10128 -0.00007 0.00000 0.00283 0.00283 2.10410 R10 2.09047 0.00023 0.00000 0.00246 0.00246 2.09292 R11 2.91376 0.00031 0.00000 0.00191 0.00037 2.91413 R12 2.09248 0.00033 0.00000 0.00283 0.00283 2.09530 R13 2.08901 -0.00004 0.00000 0.00023 0.00023 2.08924 R14 2.90812 0.00012 0.00000 -0.00101 -0.00219 2.90593 R15 2.08817 0.00054 0.00000 0.00461 0.00461 2.09278 R16 2.09607 -0.00078 0.00000 -0.00510 -0.00510 2.09097 A1 1.85343 0.00000 0.00000 -0.00231 -0.00253 1.85090 A2 1.90682 -0.00008 0.00000 0.00391 0.00385 1.91067 A3 1.91694 -0.00003 0.00000 0.00783 0.00817 1.92511 A4 1.94448 -0.00008 0.00000 -0.00932 -0.00827 1.93622 A5 1.91952 0.00004 0.00000 0.00053 0.00108 1.92060 A6 1.92145 0.00013 0.00000 -0.00040 -0.00208 1.91937 A7 2.04273 0.00006 0.00000 -0.00684 -0.00583 2.03691 A8 2.08731 -0.00006 0.00000 0.01388 0.01184 2.09915 A9 2.15307 0.00000 0.00000 -0.00698 -0.00596 2.14711 A10 2.14788 -0.00008 0.00000 -0.01131 -0.00977 2.13811 A11 2.10306 0.00008 0.00000 0.02244 0.01939 2.12245 A12 2.03204 0.00000 0.00000 -0.01119 -0.00968 2.02236 A13 1.88370 0.00005 0.00000 -0.01254 -0.01029 1.87341 A14 1.93197 -0.00001 0.00000 -0.00953 -0.00791 1.92405 A15 1.98225 -0.00003 0.00000 0.03153 0.02505 2.00730 A16 1.84709 -0.00001 0.00000 -0.00422 -0.00514 1.84195 A17 1.90583 -0.00007 0.00000 -0.00427 -0.00324 1.90258 A18 1.90782 0.00007 0.00000 -0.00353 -0.00087 1.90695 A19 1.89379 0.00001 0.00000 0.00277 0.00442 1.89821 A20 1.90976 0.00014 0.00000 0.00951 0.01091 1.92066 A21 1.98384 0.00006 0.00000 -0.00333 -0.00845 1.97538 A22 1.85085 0.00003 0.00000 0.00080 -0.00001 1.85083 A23 1.90370 -0.00009 0.00000 0.00017 0.00115 1.90485 A24 1.91704 -0.00015 0.00000 -0.00952 -0.00739 1.90965 A25 2.00981 -0.00004 0.00000 0.00897 0.00091 2.01072 A26 1.89667 0.00003 0.00000 -0.00265 -0.00003 1.89665 A27 1.89520 0.00022 0.00000 0.00994 0.01223 1.90743 A28 1.91434 -0.00004 0.00000 -0.00834 -0.00622 1.90811 A29 1.89535 -0.00022 0.00000 -0.01078 -0.00808 1.88727 A30 1.84535 0.00005 0.00000 0.00262 0.00137 1.84672 D1 1.79088 -0.00010 0.00000 -0.08219 -0.08175 1.70913 D2 -1.36299 -0.00012 0.00000 -0.07652 -0.07643 -1.43942 D3 -0.25146 -0.00001 0.00000 -0.07626 -0.07613 -0.32759 D4 2.87786 -0.00003 0.00000 -0.07059 -0.07082 2.80705 D5 -2.38585 -0.00010 0.00000 -0.07032 -0.07050 -2.45635 D6 0.74347 -0.00012 0.00000 -0.06464 -0.06519 0.67828 D7 -2.93276 -0.00003 0.00000 -0.04927 -0.04982 -2.98258 D8 -0.92071 0.00008 0.00000 -0.04169 -0.04142 -0.96214 D9 1.22933 0.00003 0.00000 -0.04927 -0.04885 1.18048 D10 -0.89901 -0.00002 0.00000 -0.04717 -0.04744 -0.94645 D11 1.11304 0.00009 0.00000 -0.03959 -0.03905 1.07399 D12 -3.02010 0.00005 0.00000 -0.04717 -0.04648 -3.06658 D13 1.25006 0.00000 0.00000 -0.05882 -0.05850 1.19157 D14 -3.02107 0.00011 0.00000 -0.05125 -0.05010 -3.07118 D15 -0.87103 0.00006 0.00000 -0.05883 -0.05753 -0.92856 D16 -3.13527 0.00012 0.00000 0.02420 0.02509 -3.11018 D17 0.02940 0.00004 0.00000 0.02768 0.02793 0.05733 D18 -0.00677 0.00009 0.00000 0.03027 0.03077 0.02400 D19 -3.12528 0.00001 0.00000 0.03375 0.03360 -3.09168 D20 1.46257 0.00001 0.00000 0.12811 0.12833 1.59089 D21 -2.80677 0.00002 0.00000 0.11077 0.11231 -2.69446 D22 -0.65300 0.00008 0.00000 0.12210 0.12368 -0.52932 D23 -1.65743 -0.00006 0.00000 0.13141 0.13102 -1.52641 D24 0.35642 -0.00006 0.00000 0.11407 0.11500 0.47142 D25 2.51019 0.00001 0.00000 0.12540 0.12637 2.63656 D26 0.45142 -0.00011 0.00000 -0.23523 -0.23488 0.21654 D27 2.60633 -0.00016 0.00000 -0.24188 -0.24244 2.36390 D28 -1.67750 0.00003 0.00000 -0.23497 -0.23434 -1.91184 D29 -1.65171 -0.00010 0.00000 -0.23705 -0.23604 -1.88775 D30 0.50320 -0.00015 0.00000 -0.24370 -0.24360 0.25960 D31 2.50255 0.00004 0.00000 -0.23679 -0.23550 2.26705 D32 2.61833 -0.00008 0.00000 -0.22771 -0.22766 2.39068 D33 -1.50994 -0.00013 0.00000 -0.23436 -0.23521 -1.74516 D34 0.48941 0.00006 0.00000 -0.22744 -0.22712 0.26230 D35 0.28606 -0.00005 0.00000 0.20278 0.20267 0.48873 D36 -1.85946 -0.00004 0.00000 0.20634 0.20695 -1.65252 D37 2.41490 0.00004 0.00000 0.21368 0.21303 2.62793 D38 -1.82950 -0.00004 0.00000 0.20134 0.20184 -1.62766 D39 2.30816 -0.00002 0.00000 0.20490 0.20612 2.51428 D40 0.29933 0.00006 0.00000 0.21223 0.21220 0.51154 D41 2.43211 0.00006 0.00000 0.20560 0.20532 2.63744 D42 0.28659 0.00008 0.00000 0.20916 0.20960 0.49620 D43 -1.72223 0.00016 0.00000 0.21650 0.21569 -1.50655 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.375645 0.001800 NO RMS Displacement 0.105516 0.001200 NO Predicted change in Energy=-2.638031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455649 0.082401 0.330554 2 1 0 1.457320 0.059046 1.439370 3 1 0 2.518967 0.126178 0.023603 4 6 0 0.710863 1.294912 -0.142843 5 1 0 1.308867 2.159887 -0.414441 6 6 0 -0.623992 1.277416 -0.223327 7 1 0 -1.198546 2.125383 -0.588462 8 6 0 -1.422895 0.087351 0.219759 9 1 0 -1.682010 0.242016 1.291531 10 1 0 -2.390757 0.053987 -0.317593 11 6 0 0.798035 -1.188982 -0.228503 12 1 0 0.955861 -1.219194 -1.325583 13 1 0 1.301262 -2.085806 0.177419 14 6 0 -0.708925 -1.270886 0.066535 15 1 0 -0.870206 -1.862215 0.988905 16 1 0 -1.188530 -1.846064 -0.748003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109062 0.000000 3 H 1.107601 1.770875 0.000000 4 C 1.499665 2.141952 2.159371 0.000000 5 H 2.211903 2.805741 2.406698 1.086074 0.000000 6 C 2.461657 2.929308 3.356265 1.337394 2.133360 7 H 3.473200 3.928800 4.265132 2.129343 2.513681 8 C 2.880680 3.127920 3.946930 2.478428 3.487139 9 H 3.285401 3.148130 4.389678 2.981922 3.941309 10 H 3.900736 4.230205 4.922095 3.345217 4.258099 11 C 1.536689 2.184955 2.180553 2.486898 3.392705 12 H 2.164886 3.087122 2.464474 2.789198 3.517525 13 H 2.179084 2.493444 2.529692 3.446794 4.286755 14 C 2.566412 2.888946 3.517516 2.939890 4.009117 15 H 3.102347 3.051481 4.046234 3.707841 4.784876 16 H 3.445860 3.926139 4.269737 3.720167 4.732431 6 7 8 9 10 6 C 0.000000 7 H 1.087420 0.000000 8 C 1.500275 2.203889 0.000000 9 H 2.118077 2.704659 1.113443 0.000000 10 H 2.151075 2.405289 1.107528 1.768320 0.000000 11 C 2.846982 3.885990 2.600479 3.241740 3.423639 12 H 3.153406 4.046111 3.123079 3.992841 3.719796 13 H 3.895955 4.956786 3.485030 3.944605 4.295900 14 C 2.566140 3.493335 1.542089 2.176323 2.175179 15 H 3.374524 4.300794 2.167454 2.275609 2.773237 16 H 3.217160 3.974663 2.174761 2.960287 2.289279 11 12 13 14 15 11 C 0.000000 12 H 1.108787 0.000000 13 H 1.105579 1.768993 0.000000 14 C 1.537752 2.170755 2.171921 0.000000 15 H 2.172177 3.017424 2.328900 1.107451 0.000000 16 H 2.155940 2.307591 2.667011 1.106492 1.765911 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 1.390904 -0.307911 0.326675 2 1 0 1.367367 -0.379576 1.433169 3 1 0 2.431662 -0.539708 0.026887 4 6 0 1.009010 1.080371 -0.092641 5 1 0 1.822724 1.762594 -0.320667 6 6 0 -0.279501 1.427872 -0.179841 7 1 0 -0.597690 2.414772 -0.507356 8 6 0 -1.377254 0.479744 0.203328 9 1 0 -1.603211 0.651409 1.280004 10 1 0 -2.308952 0.732879 -0.339332 11 6 0 0.424273 -1.328374 -0.294368 12 1 0 0.586717 -1.351854 -1.390939 13 1 0 0.659915 -2.344780 0.071277 14 6 0 -1.053694 -1.012813 -0.010258 15 1 0 -1.384179 -1.578502 0.882615 16 1 0 -1.656776 -1.400564 -0.853031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6425173 4.5609132 2.5562649 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 146.3439918516 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 0.000399 -0.001270 0.027388 Ang= 3.14 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) = -0.214609368948E-02 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 0.001271023 -0.000022508 -0.000503123 2 1 -0.000291118 -0.000234362 0.000159119 3 1 -0.000616590 -0.000326871 0.000222726 4 6 -0.000400841 0.000780271 0.000198787 5 1 -0.000376101 -0.000587184 -0.000316587 6 6 0.000434133 -0.000315101 -0.000120093 7 1 0.000110977 -0.000359375 0.000570076 8 6 -0.000720012 0.000465224 -0.000083230 9 1 -0.000019144 -0.000340814 -0.000506710 10 1 0.000254183 0.000093631 -0.000287924 11 6 -0.000039354 -0.000258566 -0.000188197 12 1 0.000021636 0.000354476 0.000311483 13 1 0.000377976 0.000321914 0.000009891 14 6 0.000733560 0.000017795 0.000695742 15 1 0.000120971 0.000397575 -0.000201403 16 1 -0.000861301 0.000013897 0.000039442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271023 RMS 0.000422273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666582 RMS 0.000245268 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 Update second derivatives using D2CorX and points 15 16 DE= -2.94D-04 DEPred=-2.64D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 1.1138D+00 3.0583D+00 Trust test= 1.11D+00 RLast= 1.02D+00 DXMaxT set to 1.11D+00 ITU= 1 1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00122 0.00115 0.00242 0.01452 0.01522 Eigenvalues --- 0.02648 0.03077 0.03728 0.04260 0.05103 Eigenvalues --- 0.05295 0.05622 0.05840 0.06498 0.08470 Eigenvalues --- 0.08899 0.09559 0.09794 0.10102 0.11811 Eigenvalues --- 0.12704 0.15829 0.15995 0.19316 0.20007 Eigenvalues --- 0.20991 0.25947 0.27761 0.28366 0.30917 Eigenvalues --- 0.31570 0.32321 0.32735 0.32828 0.32958 Eigenvalues --- 0.33049 0.33220 0.35002 0.35411 0.39569 Eigenvalues --- 0.48311 0.63128 RFO step: Lambda=-1.68026393D-03 EMin=-1.21991342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08231827 RMS(Int)= 0.00825034 Iteration 2 RMS(Cart)= 0.00706225 RMS(Int)= 0.00094031 Iteration 3 RMS(Cart)= 0.00007132 RMS(Int)= 0.00093728 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09582 0.00016 0.00000 0.02447 0.02447 2.12030 R2 2.09306 -0.00067 0.00000 -0.03782 -0.03782 2.05524 R3 2.83396 0.00031 0.00000 0.01264 0.01324 2.84720 R4 2.90392 -0.00049 0.00000 -0.00595 -0.00583 2.89810 R5 2.05238 -0.00060 0.00000 -0.02309 -0.02309 2.02929 R6 2.52731 -0.00039 0.00000 -0.00253 -0.00180 2.52551 R7 2.05493 -0.00053 0.00000 -0.00776 -0.00776 2.04716 R8 2.83511 -0.00051 0.00000 -0.01958 -0.01941 2.81570 R9 2.10410 -0.00053 0.00000 -0.03040 -0.03040 2.07370 R10 2.09292 -0.00009 0.00000 0.01532 0.01532 2.10825 R11 2.91413 -0.00022 0.00000 -0.00180 -0.00254 2.91159 R12 2.09530 -0.00031 0.00000 -0.00557 -0.00557 2.08973 R13 2.08924 -0.00009 0.00000 -0.00170 -0.00170 2.08754 R14 2.90593 0.00034 0.00000 -0.01284 -0.01362 2.89231 R15 2.09278 -0.00040 0.00000 -0.00463 -0.00463 2.08815 R16 2.09097 0.00034 0.00000 0.00650 0.00650 2.09747 A1 1.85090 0.00007 0.00000 0.02585 0.02573 1.87663 A2 1.91067 0.00013 0.00000 -0.01505 -0.01695 1.89373 A3 1.92511 -0.00012 0.00000 -0.03789 -0.03925 1.88586 A4 1.93622 0.00032 0.00000 0.05576 0.05589 1.99210 A5 1.92060 -0.00013 0.00000 -0.00498 -0.00457 1.91603 A6 1.91937 -0.00027 0.00000 -0.02253 -0.02269 1.89668 A7 2.03691 0.00007 0.00000 0.02010 0.01800 2.05490 A8 2.09915 0.00005 0.00000 -0.01876 -0.02056 2.07859 A9 2.14711 -0.00012 0.00000 -0.00207 -0.00418 2.14293 A10 2.13811 -0.00001 0.00000 -0.00255 -0.00291 2.13520 A11 2.12245 0.00037 0.00000 0.04002 0.03931 2.16176 A12 2.02236 -0.00037 0.00000 -0.03872 -0.03900 1.98336 A13 1.87341 0.00018 0.00000 0.04601 0.04742 1.92083 A14 1.92405 0.00004 0.00000 -0.03251 -0.03206 1.89199 A15 2.00730 -0.00025 0.00000 -0.00609 -0.00909 1.99821 A16 1.84195 0.00004 0.00000 0.00238 0.00234 1.84429 A17 1.90258 -0.00016 0.00000 -0.01163 -0.01112 1.89146 A18 1.90695 0.00017 0.00000 0.00341 0.00394 1.91089 A19 1.89821 -0.00018 0.00000 -0.00266 -0.00136 1.89685 A20 1.92066 -0.00034 0.00000 -0.04554 -0.04456 1.87610 A21 1.97538 0.00007 0.00000 -0.01423 -0.01705 1.95833 A22 1.85083 0.00008 0.00000 0.00249 0.00103 1.85186 A23 1.90485 0.00004 0.00000 0.01586 0.01617 1.92102 A24 1.90965 0.00034 0.00000 0.04527 0.04587 1.95552 A25 2.01072 0.00010 0.00000 0.00290 -0.00074 2.00998 A26 1.89665 -0.00005 0.00000 0.00385 0.00511 1.90176 A27 1.90743 -0.00052 0.00000 -0.05388 -0.05331 1.85412 A28 1.90811 0.00003 0.00000 0.00151 0.00220 1.91031 A29 1.88727 0.00042 0.00000 0.07201 0.07374 1.96101 A30 1.84672 0.00001 0.00000 -0.02955 -0.03101 1.81571 D1 1.70913 0.00034 0.00000 0.21198 0.21200 1.92113 D2 -1.43942 0.00020 0.00000 0.09826 0.09779 -1.34163 D3 -0.32759 -0.00002 0.00000 0.15672 0.15675 -0.17084 D4 2.80705 -0.00016 0.00000 0.04301 0.04255 2.84959 D5 -2.45635 0.00011 0.00000 0.14107 0.14085 -2.31550 D6 0.67828 -0.00003 0.00000 0.02736 0.02664 0.70492 D7 -2.98258 0.00003 0.00000 -0.12666 -0.12656 -3.10914 D8 -0.96214 -0.00017 0.00000 -0.15038 -0.14984 -1.11198 D9 1.18048 0.00006 0.00000 -0.13556 -0.13491 1.04557 D10 -0.94645 -0.00003 0.00000 -0.12059 -0.12093 -1.06738 D11 1.07399 -0.00023 0.00000 -0.14430 -0.14420 0.92979 D12 -3.06658 0.00000 0.00000 -0.12948 -0.12928 3.08733 D13 1.19157 0.00011 0.00000 -0.06892 -0.06909 1.12248 D14 -3.07118 -0.00009 0.00000 -0.09263 -0.09236 3.11965 D15 -0.92856 0.00014 0.00000 -0.07781 -0.07743 -1.00600 D16 -3.11018 -0.00010 0.00000 -0.10554 -0.10638 3.06663 D17 0.05733 -0.00002 0.00000 -0.04485 -0.04574 0.01159 D18 0.02400 -0.00025 0.00000 -0.22661 -0.22656 -0.20256 D19 -3.09168 -0.00017 0.00000 -0.16592 -0.16591 3.02560 D20 1.59089 -0.00009 0.00000 0.12437 0.12501 1.71591 D21 -2.69446 0.00008 0.00000 0.13575 0.13638 -2.55808 D22 -0.52932 0.00015 0.00000 0.10929 0.10993 -0.41939 D23 -1.52641 -0.00002 0.00000 0.18084 0.18054 -1.34587 D24 0.47142 0.00015 0.00000 0.19221 0.19191 0.66333 D25 2.63656 0.00022 0.00000 0.16575 0.16546 2.80202 D26 0.21654 -0.00015 0.00000 -0.15578 -0.15513 0.06142 D27 2.36390 -0.00008 0.00000 -0.14874 -0.14874 2.21516 D28 -1.91184 -0.00037 0.00000 -0.21063 -0.20953 -2.12137 D29 -1.88775 -0.00009 0.00000 -0.20253 -0.20202 -2.08977 D30 0.25960 -0.00003 0.00000 -0.19549 -0.19563 0.06397 D31 2.26705 -0.00032 0.00000 -0.25737 -0.25642 2.01063 D32 2.39068 -0.00015 0.00000 -0.20087 -0.20086 2.18982 D33 -1.74516 -0.00008 0.00000 -0.19382 -0.19447 -1.93963 D34 0.26230 -0.00038 0.00000 -0.25571 -0.25526 0.00703 D35 0.48873 0.00012 0.00000 0.14286 0.14330 0.63203 D36 -1.65252 0.00010 0.00000 0.13452 0.13534 -1.51717 D37 2.62793 -0.00016 0.00000 0.12997 0.13018 2.75810 D38 -1.62766 0.00028 0.00000 0.14444 0.14505 -1.48261 D39 2.51428 0.00025 0.00000 0.13611 0.13710 2.65138 D40 0.51154 0.00000 0.00000 0.13155 0.13193 0.64347 D41 2.63744 -0.00002 0.00000 0.10754 0.10701 2.74445 D42 0.49620 -0.00005 0.00000 0.09920 0.09905 0.59525 D43 -1.50655 -0.00030 0.00000 0.09465 0.09389 -1.41266 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.288943 0.001800 NO RMS Displacement 0.085579 0.001200 NO Predicted change in Energy=-1.594022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471322 0.072507 0.334529 2 1 0 1.384219 0.009270 1.451367 3 1 0 2.530624 0.071446 0.088105 4 6 0 0.730908 1.298137 -0.134174 5 1 0 1.311399 2.118506 -0.512572 6 6 0 -0.603826 1.267627 -0.194442 7 1 0 -1.192046 2.138318 -0.457992 8 6 0 -1.425456 0.085921 0.191052 9 1 0 -1.808276 0.210610 1.211880 10 1 0 -2.326038 0.053448 -0.466626 11 6 0 0.797605 -1.167583 -0.265661 12 1 0 0.906961 -1.132722 -1.365526 13 1 0 1.368416 -2.051351 0.071162 14 6 0 -0.682583 -1.261602 0.112188 15 1 0 -0.782678 -1.784031 1.080732 16 1 0 -1.259590 -1.893072 -0.595101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122013 0.000000 3 H 1.087587 1.782300 0.000000 4 C 1.506673 2.145212 2.189328 0.000000 5 H 2.220195 2.882921 2.457189 1.073853 0.000000 6 C 2.452419 2.871319 3.366817 1.336441 2.119737 7 H 3.462541 3.849109 4.292837 2.123326 2.504118 8 C 2.900360 3.080348 3.957445 2.495024 3.480929 9 H 3.397732 3.207790 4.484226 3.072789 4.043040 10 H 3.881000 4.176920 4.888273 3.317332 4.183004 11 C 1.533606 2.162704 2.159560 2.470124 3.335167 12 H 2.158997 3.076818 2.489848 2.730622 3.385497 13 H 2.142598 2.480197 2.420182 3.415794 4.210903 14 C 2.543342 2.771315 3.478835 2.934435 3.973842 15 H 3.013979 2.837031 3.925057 3.642348 4.706758 16 H 3.490788 3.846644 4.323405 3.789241 4.765455 6 7 8 9 10 6 C 0.000000 7 H 1.083312 0.000000 8 C 1.490004 2.165196 0.000000 9 H 2.132072 2.623789 1.097355 0.000000 10 H 2.124695 2.373330 1.115635 1.763564 0.000000 11 C 2.810575 3.863248 2.592654 3.297447 3.359828 12 H 3.068483 3.991134 3.057482 3.977446 3.559116 13 H 3.869871 4.938552 3.519662 4.063136 4.285835 14 C 2.548965 3.484840 1.540745 2.154974 2.182962 15 H 3.312201 4.233211 2.168274 2.246696 2.855277 16 H 3.252780 4.034287 2.135874 2.826962 2.223231 11 12 13 14 15 11 C 0.000000 12 H 1.105838 0.000000 13 H 1.104681 1.766604 0.000000 14 C 1.530544 2.174144 2.198177 0.000000 15 H 2.165658 3.043561 2.391212 1.105002 0.000000 16 H 2.206109 2.421907 2.715765 1.109933 1.745781 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 1.420832 -0.153450 0.336204 2 1 0 1.305272 -0.255512 1.447574 3 1 0 2.471641 -0.305960 0.100864 4 6 0 0.885559 1.192474 -0.078570 5 1 0 1.591608 1.930677 -0.409797 6 6 0 -0.436783 1.370826 -0.153908 7 1 0 -0.879755 2.333261 -0.379871 8 6 0 -1.436619 0.312818 0.163993 9 1 0 -1.813830 0.446339 1.185792 10 1 0 -2.319723 0.450745 -0.503650 11 6 0 0.575660 -1.245025 -0.331701 12 1 0 0.708555 -1.175203 -1.427301 13 1 0 0.998127 -2.221166 -0.033386 14 6 0 -0.907901 -1.127764 0.025874 15 1 0 -1.104087 -1.673964 0.966196 16 1 0 -1.562289 -1.628486 -0.717769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7037333 4.5618526 2.5751331 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 146.6667100507 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998239 -0.002341 0.002461 -0.059217 Ang= -6.80 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) = 0.166448455047E-03 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 -0.011485968 0.003804446 0.007671050 2 1 0.003198436 0.002160749 -0.004154516 3 1 0.006692574 0.003797203 -0.001485968 4 6 0.001706830 -0.010567582 -0.004337787 5 1 0.003781278 0.005397527 0.003202970 6 6 -0.000638292 0.008628321 0.006039415 7 1 -0.000061828 0.003094443 -0.004590745 8 6 -0.001130526 -0.003784865 -0.005349883 9 1 -0.002247996 0.002963275 0.005822320 10 1 0.001617418 -0.000975827 0.001719260 11 6 0.001346264 -0.003125416 -0.003459143 12 1 -0.001026076 -0.000725708 -0.001512756 13 1 -0.003816278 -0.003752442 -0.000445182 14 6 -0.005636540 -0.004990057 0.000763356 15 1 0.001239406 0.000124312 0.002083076 16 1 0.006461298 -0.002048377 -0.001965469 ------------------------------------------------------------------- Cartesian Forces: Max 0.011485968 RMS 0.004319511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008164220 RMS 0.002600811 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 16 DE= 2.31D-03 DEPred=-1.59D-03 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.01D+00 DXMaxT set to 5.57D-01 ITU= -1 1 1 1 -1 -1 1 1 0 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 -0.85162. Iteration 1 RMS(Cart)= 0.07254124 RMS(Int)= 0.00360715 Iteration 2 RMS(Cart)= 0.00381962 RMS(Int)= 0.00011905 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00011838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12030 -0.00451 -0.02084 0.00000 -0.02084 2.09946 R2 2.05524 0.00685 0.03221 0.00000 0.03221 2.08745 R3 2.84720 -0.00399 -0.01128 0.00000 -0.01136 2.83584 R4 2.89810 0.00815 0.00496 0.00000 0.00494 2.90304 R5 2.02929 0.00504 0.01967 0.00000 0.01967 2.04896 R6 2.52551 0.00199 0.00153 0.00000 0.00144 2.52695 R7 2.04716 0.00364 0.00661 0.00000 0.00661 2.05377 R8 2.81570 0.00816 0.01653 0.00000 0.01651 2.83221 R9 2.07370 0.00654 0.02589 0.00000 0.02589 2.09959 R10 2.10825 -0.00229 -0.01305 0.00000 -0.01305 2.09520 R11 2.91159 0.00639 0.00216 0.00000 0.00226 2.91384 R12 2.08973 0.00138 0.00475 0.00000 0.00475 2.09448 R13 2.08754 0.00089 0.00144 0.00000 0.00144 2.08899 R14 2.89231 -0.00126 0.01160 0.00000 0.01170 2.90401 R15 2.08815 0.00165 0.00394 0.00000 0.00394 2.09209 R16 2.09747 -0.00094 -0.00554 0.00000 -0.00554 2.09193 A1 1.87663 -0.00072 -0.02191 0.00000 -0.02190 1.85473 A2 1.89373 -0.00101 0.01443 0.00000 0.01467 1.90840 A3 1.88586 0.00079 0.03343 0.00000 0.03360 1.91946 A4 1.99210 -0.00371 -0.04759 0.00000 -0.04761 1.94449 A5 1.91603 0.00191 0.00389 0.00000 0.00384 1.91986 A6 1.89668 0.00286 0.01932 0.00000 0.01935 1.91603 A7 2.05490 -0.00195 -0.01533 0.00000 -0.01506 2.03984 A8 2.07859 0.00155 0.01751 0.00000 0.01773 2.09633 A9 2.14293 0.00060 0.00356 0.00000 0.00383 2.14676 A10 2.13520 -0.00027 0.00248 0.00000 0.00252 2.13772 A11 2.16176 -0.00373 -0.03348 0.00000 -0.03340 2.12836 A12 1.98336 0.00410 0.03321 0.00000 0.03326 2.01661 A13 1.92083 -0.00222 -0.04038 0.00000 -0.04056 1.88027 A14 1.89199 0.00036 0.02731 0.00000 0.02724 1.91923 A15 1.99821 0.00185 0.00774 0.00000 0.00813 2.00634 A16 1.84429 0.00006 -0.00200 0.00000 -0.00199 1.84230 A17 1.89146 0.00122 0.00947 0.00000 0.00941 1.90087 A18 1.91089 -0.00142 -0.00336 0.00000 -0.00343 1.90747 A19 1.89685 0.00135 0.00116 0.00000 0.00099 1.89784 A20 1.87610 0.00369 0.03795 0.00000 0.03783 1.91393 A21 1.95833 -0.00153 0.01452 0.00000 0.01488 1.97320 A22 1.85186 -0.00018 -0.00088 0.00000 -0.00069 1.85117 A23 1.92102 -0.00020 -0.01377 0.00000 -0.01382 1.90721 A24 1.95552 -0.00288 -0.03906 0.00000 -0.03914 1.91638 A25 2.00998 -0.00093 0.00063 0.00000 0.00109 2.01107 A26 1.90176 0.00022 -0.00436 0.00000 -0.00452 1.89724 A27 1.85412 0.00475 0.04540 0.00000 0.04533 1.89945 A28 1.91031 0.00026 -0.00188 0.00000 -0.00197 1.90834 A29 1.96101 -0.00485 -0.06280 0.00000 -0.06301 1.89800 A30 1.81571 0.00086 0.02641 0.00000 0.02659 1.84230 D1 1.92113 -0.00352 -0.18054 0.00000 -0.18055 1.74058 D2 -1.34163 -0.00175 -0.08328 0.00000 -0.08322 -1.42485 D3 -0.17084 0.00050 -0.13349 0.00000 -0.13350 -0.30434 D4 2.84959 0.00227 -0.03623 0.00000 -0.03617 2.81342 D5 -2.31550 -0.00156 -0.11995 0.00000 -0.11992 -2.43543 D6 0.70492 0.00021 -0.02269 0.00000 -0.02259 0.68233 D7 -3.10914 -0.00058 0.10778 0.00000 0.10777 -3.00137 D8 -1.11198 0.00178 0.12761 0.00000 0.12754 -0.98443 D9 1.04557 -0.00027 0.11489 0.00000 0.11482 1.16038 D10 -1.06738 0.00005 0.10299 0.00000 0.10302 -0.96435 D11 0.92979 0.00241 0.12281 0.00000 0.12280 1.05258 D12 3.08733 0.00036 0.11009 0.00000 0.11007 -3.08579 D13 1.12248 -0.00138 0.05883 0.00000 0.05885 1.18133 D14 3.11965 0.00098 0.07866 0.00000 0.07862 -3.08492 D15 -1.00600 -0.00106 0.06594 0.00000 0.06590 -0.94010 D16 3.06663 0.00150 0.09060 0.00000 0.09070 -3.12586 D17 0.01159 -0.00028 0.03895 0.00000 0.03906 0.05065 D18 -0.20256 0.00318 0.19294 0.00000 0.19294 -0.00962 D19 3.02560 0.00140 0.14130 0.00000 0.14130 -3.11629 D20 1.71591 0.00172 -0.10646 0.00000 -0.10654 1.60936 D21 -2.55808 0.00080 -0.11614 0.00000 -0.11622 -2.67430 D22 -0.41939 0.00050 -0.09362 0.00000 -0.09371 -0.51310 D23 -1.34587 0.00024 -0.15375 0.00000 -0.15371 -1.49958 D24 0.66333 -0.00069 -0.16343 0.00000 -0.16339 0.49994 D25 2.80202 -0.00099 -0.14091 0.00000 -0.14088 2.66114 D26 0.06142 -0.00127 0.13211 0.00000 0.13204 0.19346 D27 2.21516 -0.00142 0.12667 0.00000 0.12667 2.34183 D28 -2.12137 0.00197 0.17844 0.00000 0.17831 -1.94306 D29 -2.08977 -0.00060 0.17204 0.00000 0.17198 -1.91779 D30 0.06397 -0.00075 0.16660 0.00000 0.16661 0.23059 D31 2.01063 0.00264 0.21837 0.00000 0.21826 2.22889 D32 2.18982 -0.00058 0.17105 0.00000 0.17106 2.36088 D33 -1.93963 -0.00073 0.16561 0.00000 0.16569 -1.77393 D34 0.00703 0.00266 0.21739 0.00000 0.21733 0.22436 D35 0.63203 -0.00051 -0.12204 0.00000 -0.12210 0.50992 D36 -1.51717 -0.00033 -0.11526 0.00000 -0.11537 -1.63254 D37 2.75810 0.00127 -0.11086 0.00000 -0.11089 2.64721 D38 -1.48261 -0.00106 -0.12353 0.00000 -0.12361 -1.60623 D39 2.65138 -0.00088 -0.11675 0.00000 -0.11688 2.53450 D40 0.64347 0.00072 -0.11236 0.00000 -0.11240 0.53107 D41 2.74445 0.00111 -0.09113 0.00000 -0.09107 2.65338 D42 0.59525 0.00129 -0.08436 0.00000 -0.08434 0.51091 D43 -1.41266 0.00288 -0.07996 0.00000 -0.07986 -1.49252 Item Value Threshold Converged? Maximum Force 0.008164 0.000450 NO RMS Force 0.002601 0.000300 NO Maximum Displacement 0.248122 0.001800 NO RMS Displacement 0.072940 0.001200 NO Predicted change in Energy=-9.435220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458168 0.080988 0.331044 2 1 0 1.447067 0.051615 1.441585 3 1 0 2.521202 0.118269 0.033085 4 6 0 0.713860 1.295349 -0.141530 5 1 0 1.309746 2.154187 -0.429518 6 6 0 -0.620966 1.276102 -0.218873 7 1 0 -1.197658 2.128085 -0.569171 8 6 0 -1.423433 0.087223 0.215679 9 1 0 -1.701372 0.237583 1.280849 10 1 0 -2.382294 0.054110 -0.339995 11 6 0 0.798208 -1.185911 -0.234111 12 1 0 0.948790 -1.206343 -1.331993 13 1 0 1.311898 -2.081107 0.161814 14 6 0 -0.705115 -1.269740 0.073375 15 1 0 -0.857317 -1.851223 1.003082 16 1 0 -1.199822 -1.853757 -0.726402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110984 0.000000 3 H 1.104632 1.772592 0.000000 4 C 1.500664 2.142596 2.163907 0.000000 5 H 2.213287 2.817924 2.413834 1.084260 0.000000 6 C 2.460388 2.921173 3.358167 1.337204 2.131444 7 H 3.471946 3.917836 4.269894 2.128433 2.511425 8 C 2.883916 3.121519 3.948981 2.480965 3.486959 9 H 3.302930 3.158020 4.404689 2.995893 3.957974 10 H 3.898739 4.223510 4.918087 3.341591 4.248470 11 C 1.536223 2.181844 2.177381 2.484418 3.384688 12 H 2.163881 3.086012 2.467896 2.780442 3.498273 13 H 2.173635 2.490900 2.513213 3.442400 4.276376 14 C 2.563329 2.872258 3.512451 2.939277 4.004478 15 H 3.089749 3.020475 4.029167 3.698601 4.774078 16 H 3.453454 3.916201 4.279220 3.731102 4.738110 6 7 8 9 10 6 C 0.000000 7 H 1.086811 0.000000 8 C 1.498740 2.198200 0.000000 9 H 2.120133 2.692638 1.111056 0.000000 10 H 2.147139 2.399428 1.108731 1.767612 0.000000 11 C 2.841794 3.883081 2.599782 3.251051 3.415326 12 H 3.140972 4.038261 3.113847 3.991895 3.697151 13 H 3.892523 4.954746 3.490929 3.963377 4.296280 14 C 2.563942 3.492947 1.541939 2.173141 2.176323 15 H 3.365887 4.292168 2.167501 2.269955 2.785624 16 H 3.223147 3.984946 2.169083 2.941821 2.277611 11 12 13 14 15 11 C 0.000000 12 H 1.108349 0.000000 13 H 1.105446 1.768761 0.000000 14 C 1.536735 2.171285 2.175886 0.000000 15 H 2.171186 3.021666 2.337964 1.107088 0.000000 16 H 2.163444 2.324311 2.673827 1.107002 1.763073 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 1.399104 -0.272476 0.328093 2 1 0 1.362509 -0.347633 1.435928 3 1 0 2.443978 -0.482939 0.038002 4 6 0 0.981519 1.106768 -0.090599 5 1 0 1.773640 1.805843 -0.334440 6 6 0 -0.316193 1.417833 -0.176009 7 1 0 -0.661690 2.399651 -0.488777 8 6 0 -1.391588 0.443038 0.197513 9 1 0 -1.642322 0.609220 1.267075 10 1 0 -2.320087 0.670062 -0.364300 11 6 0 0.459663 -1.313192 -0.299874 12 1 0 0.619145 -1.320935 -1.396661 13 1 0 0.732763 -2.323498 0.056086 14 6 0 -1.023653 -1.040622 -0.004857 15 1 0 -1.328692 -1.608043 0.895492 16 1 0 -1.632351 -1.449820 -0.834012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6496165 4.5618220 2.5584158 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 146.3849624514 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.000306 0.000387 -0.013337 Ang= -1.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998942 0.002043 -0.002061 0.045898 Ang= 5.27 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) = -0.221725694044E-02 A.U. after 9 cycles NFock= 8 Conv=0.36D-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 -0.000528213 0.000523213 0.000779933 2 1 0.000142344 0.000106342 -0.000551738 3 1 0.000402059 0.000314090 -0.000075429 4 6 -0.000044410 -0.000869558 -0.000569167 5 1 0.000196891 0.000246453 0.000301179 6 6 0.000298725 0.000966272 0.000753898 7 1 0.000102788 0.000079851 -0.000210220 8 6 -0.000923184 -0.000136583 -0.000784970 9 1 -0.000235236 0.000176667 0.000438092 10 1 0.000487141 -0.000073884 0.000012536 11 6 0.000113365 -0.000630867 -0.000649479 12 1 -0.000133252 0.000181737 0.000041227 13 1 -0.000272572 -0.000253780 -0.000074383 14 6 -0.000160253 -0.000704672 0.000630839 15 1 0.000270647 0.000325908 0.000130275 16 1 0.000283159 -0.000251188 -0.000172593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966272 RMS 0.000433381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733011 RMS 0.000219890 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 Update second derivatives using D2CorX and points 16 18 ITU= 0 -1 1 1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00168 0.00778 0.01455 0.01775 Eigenvalues --- 0.02819 0.03079 0.03762 0.04309 0.05225 Eigenvalues --- 0.05404 0.05737 0.05862 0.07472 0.08844 Eigenvalues --- 0.09253 0.09761 0.10005 0.10148 0.11790 Eigenvalues --- 0.12745 0.15987 0.16019 0.19325 0.20006 Eigenvalues --- 0.21532 0.25978 0.28246 0.30310 0.31573 Eigenvalues --- 0.32216 0.32454 0.32741 0.32946 0.32971 Eigenvalues --- 0.33086 0.33921 0.35121 0.35597 0.40174 Eigenvalues --- 0.48377 0.63239 RFO step: Lambda=-2.85673523D-04 EMin= 6.04272275D-04 Quartic linear search produced a step of -0.00145. Iteration 1 RMS(Cart)= 0.05655969 RMS(Int)= 0.00174141 Iteration 2 RMS(Cart)= 0.00215455 RMS(Int)= 0.00047099 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00047099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09946 -0.00056 -0.00001 -0.00024 -0.00025 2.09921 R2 2.08745 0.00042 0.00001 -0.00072 -0.00071 2.08674 R3 2.83584 -0.00038 0.00000 -0.00038 -0.00002 2.83582 R4 2.90304 0.00073 0.00000 -0.00183 -0.00158 2.90146 R5 2.04896 0.00022 0.00000 -0.00036 -0.00036 2.04860 R6 2.52695 -0.00007 0.00000 -0.00149 -0.00127 2.52568 R7 2.05377 0.00008 0.00000 0.00053 0.00054 2.05431 R8 2.83221 0.00072 0.00000 -0.00157 -0.00168 2.83053 R9 2.09959 0.00050 0.00001 -0.00059 -0.00058 2.09901 R10 2.09520 -0.00043 0.00000 0.00076 0.00076 2.09595 R11 2.91384 0.00073 0.00000 -0.00018 -0.00061 2.91323 R12 2.09448 -0.00006 0.00000 -0.00079 -0.00079 2.09369 R13 2.08899 0.00005 0.00000 0.00014 0.00014 2.08913 R14 2.90401 0.00000 0.00000 -0.00200 -0.00225 2.90176 R15 2.09209 -0.00010 0.00000 -0.00063 -0.00063 2.09147 R16 2.09193 0.00013 0.00000 0.00099 0.00099 2.09292 A1 1.85473 -0.00005 -0.00001 0.00041 0.00036 1.85509 A2 1.90840 -0.00007 0.00000 0.00021 0.00016 1.90856 A3 1.91946 0.00000 0.00001 -0.00051 -0.00044 1.91902 A4 1.94449 -0.00027 -0.00001 -0.00172 -0.00146 1.94303 A5 1.91986 0.00019 0.00000 -0.00098 -0.00083 1.91903 A6 1.91603 0.00018 0.00000 0.00249 0.00214 1.91818 A7 2.03984 -0.00024 0.00000 -0.00400 -0.00366 2.03618 A8 2.09633 0.00025 0.00000 0.00868 0.00800 2.10432 A9 2.14676 -0.00001 0.00000 -0.00464 -0.00429 2.14246 A10 2.13772 -0.00006 0.00000 -0.00531 -0.00473 2.13299 A11 2.12836 -0.00019 -0.00001 0.01342 0.01228 2.14064 A12 2.01661 0.00026 0.00001 -0.00805 -0.00748 2.00914 A13 1.88027 -0.00015 -0.00001 -0.00273 -0.00204 1.87823 A14 1.91923 0.00010 0.00001 -0.00459 -0.00400 1.91523 A15 2.00634 0.00001 0.00000 0.00877 0.00671 2.01305 A16 1.84230 0.00004 0.00000 0.00012 -0.00015 1.84215 A17 1.90087 0.00007 0.00000 -0.00322 -0.00278 1.89808 A18 1.90747 -0.00006 0.00000 0.00090 0.00164 1.90911 A19 1.89784 0.00007 0.00000 0.00103 0.00144 1.89928 A20 1.91393 0.00024 0.00001 -0.00042 -0.00005 1.91389 A21 1.97320 -0.00016 0.00000 -0.00360 -0.00487 1.96834 A22 1.85117 0.00002 0.00000 0.00113 0.00093 1.85210 A23 1.90721 -0.00001 0.00000 0.00199 0.00220 1.90941 A24 1.91638 -0.00015 -0.00001 0.00019 0.00072 1.91710 A25 2.01107 -0.00002 0.00000 0.00144 -0.00078 2.01029 A26 1.89724 0.00000 0.00000 0.00076 0.00146 1.89870 A27 1.89945 0.00024 0.00001 -0.00216 -0.00149 1.89796 A28 1.90834 0.00004 0.00000 -0.00179 -0.00119 1.90715 A29 1.89800 -0.00036 -0.00002 0.00157 0.00229 1.90028 A30 1.84230 0.00012 0.00001 0.00006 -0.00026 1.84204 D1 1.74058 -0.00020 -0.00005 -0.04440 -0.04437 1.69620 D2 -1.42485 -0.00007 -0.00002 -0.04247 -0.04245 -1.46730 D3 -0.30434 0.00006 -0.00003 -0.04402 -0.04405 -0.34838 D4 2.81342 0.00019 -0.00001 -0.04208 -0.04212 2.77130 D5 -2.43543 -0.00014 -0.00003 -0.04335 -0.04349 -2.47891 D6 0.68233 0.00000 -0.00001 -0.04141 -0.04156 0.64077 D7 -3.00137 -0.00008 0.00003 -0.00536 -0.00547 -3.00683 D8 -0.98443 0.00012 0.00003 -0.00366 -0.00357 -0.98800 D9 1.16038 -0.00001 0.00003 -0.00624 -0.00607 1.15431 D10 -0.96435 -0.00002 0.00003 -0.00573 -0.00578 -0.97013 D11 1.05258 0.00017 0.00003 -0.00403 -0.00389 1.04870 D12 -3.08579 0.00005 0.00003 -0.00661 -0.00639 -3.09217 D13 1.18133 -0.00011 0.00001 -0.00687 -0.00674 1.17459 D14 -3.08492 0.00009 0.00002 -0.00517 -0.00485 -3.08976 D15 -0.94010 -0.00004 0.00002 -0.00775 -0.00735 -0.94745 D16 -3.12586 0.00012 0.00002 0.00307 0.00320 -3.12266 D17 0.05065 -0.00006 0.00001 0.00092 0.00087 0.05153 D18 -0.00962 0.00026 0.00005 0.00515 0.00526 -0.00435 D19 -3.11629 0.00009 0.00004 0.00300 0.00294 -3.11335 D20 1.60936 0.00018 -0.00003 0.08823 0.08819 1.69756 D21 -2.67430 0.00020 -0.00003 0.08450 0.08485 -2.58945 D22 -0.51310 0.00020 -0.00002 0.08859 0.08885 -0.42425 D23 -1.49958 0.00002 -0.00004 0.08620 0.08600 -1.41358 D24 0.49994 0.00003 -0.00004 0.08248 0.08267 0.58260 D25 2.66114 0.00004 -0.00004 0.08656 0.08666 2.74780 D26 0.19346 -0.00030 0.00003 -0.13117 -0.13105 0.06241 D27 2.34183 -0.00027 0.00003 -0.13191 -0.13202 2.20981 D28 -1.94306 0.00000 0.00005 -0.13257 -0.13234 -2.07540 D29 -1.91779 -0.00016 0.00004 -0.13118 -0.13087 -2.04866 D30 0.23059 -0.00012 0.00004 -0.13192 -0.13184 0.09874 D31 2.22889 0.00014 0.00006 -0.13258 -0.13216 2.09672 D32 2.36088 -0.00021 0.00004 -0.13006 -0.13006 2.23082 D33 -1.77393 -0.00017 0.00004 -0.13080 -0.13104 -1.90497 D34 0.22436 0.00009 0.00006 -0.13145 -0.13136 0.09301 D35 0.50992 0.00007 -0.00003 0.09425 0.09415 0.60407 D36 -1.63254 0.00005 -0.00003 0.09362 0.09372 -1.53882 D37 2.64721 0.00009 -0.00003 0.09365 0.09342 2.74064 D38 -1.60623 0.00010 -0.00003 0.09392 0.09401 -1.51222 D39 2.53450 0.00008 -0.00003 0.09329 0.09358 2.62807 D40 0.53107 0.00011 -0.00003 0.09332 0.09328 0.62435 D41 2.65338 0.00016 -0.00002 0.09132 0.09122 2.74459 D42 0.51091 0.00015 -0.00002 0.09069 0.09078 0.60170 D43 -1.49252 0.00018 -0.00002 0.09072 0.09049 -1.40203 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.218551 0.001800 NO RMS Displacement 0.056405 0.001200 NO Predicted change in Energy=-1.621222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469766 0.071304 0.317479 2 1 0 1.490785 0.022464 1.427060 3 1 0 2.523340 0.111182 -0.010805 4 6 0 0.717477 1.296622 -0.112187 5 1 0 1.310541 2.169347 -0.360864 6 6 0 -0.615994 1.279289 -0.200894 7 1 0 -1.186447 2.145805 -0.525712 8 6 0 -1.435530 0.083791 0.176873 9 1 0 -1.801262 0.241033 1.213827 10 1 0 -2.345496 0.038489 -0.455647 11 6 0 0.791498 -1.184069 -0.249441 12 1 0 0.904174 -1.184360 -1.351629 13 1 0 1.317096 -2.086584 0.113034 14 6 0 -0.698745 -1.268755 0.110972 15 1 0 -0.810461 -1.783314 1.084449 16 1 0 -1.209781 -1.916814 -0.627592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110854 0.000000 3 H 1.104255 1.772427 0.000000 4 C 1.500652 2.142607 2.162565 0.000000 5 H 2.210720 2.799690 2.414429 1.084072 0.000000 6 C 2.465427 2.944208 3.355000 1.336530 2.128221 7 H 3.474189 3.935666 4.262317 2.125333 2.502534 8 C 2.908723 3.182774 3.963411 2.487961 3.489929 9 H 3.395861 3.306178 4.496529 3.035890 3.985142 10 H 3.892945 4.273393 4.889656 3.329064 4.232746 11 C 1.535385 2.180684 2.175753 2.485587 3.395175 12 H 2.163910 3.085717 2.469400 2.779630 3.520525 13 H 2.172922 2.490968 2.510087 3.443305 4.282239 14 C 2.557507 2.862408 3.507262 2.938816 4.010037 15 H 3.037645 2.945157 3.987847 3.640404 4.712866 16 H 3.467815 3.908382 4.292946 3.782345 4.808313 6 7 8 9 10 6 C 0.000000 7 H 1.087094 0.000000 8 C 1.497853 2.192617 0.000000 9 H 2.117611 2.651820 1.110747 0.000000 10 H 2.143750 2.406052 1.109131 1.767585 0.000000 11 C 2.837520 3.882867 2.597858 3.300677 3.373114 12 H 3.115232 4.017815 3.068997 3.991578 3.585875 13 H 3.894161 4.958714 3.505932 4.043972 4.272460 14 C 2.568392 3.507483 1.541615 2.170551 2.177551 15 H 3.327080 4.262858 2.168061 2.257522 2.836757 16 H 3.278678 4.063963 2.168075 2.897754 2.267735 11 12 13 14 15 11 C 0.000000 12 H 1.107932 0.000000 13 H 1.105521 1.769110 0.000000 14 C 1.535543 2.171560 2.175423 0.000000 15 H 2.169015 3.038617 2.358415 1.106756 0.000000 16 H 2.164493 2.351494 2.638646 1.107526 1.763055 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 1.418224 -0.228417 0.309010 2 1 0 1.415076 -0.326954 1.415481 3 1 0 2.461175 -0.394154 -0.013735 4 6 0 0.941206 1.143142 -0.069453 5 1 0 1.705087 1.883560 -0.277973 6 6 0 -0.365779 1.406403 -0.163249 7 1 0 -0.740475 2.385188 -0.451965 8 6 0 -1.419609 0.392071 0.159450 9 1 0 -1.757550 0.578182 1.201044 10 1 0 -2.311420 0.562946 -0.477453 11 6 0 0.501776 -1.291018 -0.314214 12 1 0 0.625452 -1.268531 -1.414992 13 1 0 0.824678 -2.297264 0.010408 14 6 0 -0.978021 -1.079880 0.037233 15 1 0 -1.205758 -1.600380 0.987036 16 1 0 -1.603049 -1.576400 -0.730505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6567754 4.5547083 2.5475590 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 146.3499841461 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.000478 -0.001086 -0.018611 Ang= 2.14 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) = -0.256174225487E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 -0.000893370 0.000709079 0.001050007 2 1 0.000158315 0.000245275 -0.000455550 3 1 0.000695142 0.000424764 -0.000117654 4 6 0.000508177 -0.001189770 -0.000461119 5 1 0.000468613 0.000499297 0.000183860 6 6 0.000014059 0.001086807 0.000588703 7 1 -0.000022254 0.000442390 -0.000199660 8 6 -0.000785349 -0.000359071 -0.000698367 9 1 -0.000640964 0.000188907 0.000592484 10 1 0.000602726 -0.000080431 -0.000068606 11 6 0.000018513 -0.000714467 -0.000914559 12 1 -0.000212305 0.000144163 -0.000176111 13 1 -0.000378409 -0.000376889 -0.000127017 14 6 -0.000430823 -0.000981272 0.000423222 15 1 0.000366430 0.000271326 0.000350595 16 1 0.000531499 -0.000310107 0.000029772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189770 RMS 0.000534549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264780 RMS 0.000330968 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -3.44D-04 DEPred=-1.62D-04 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 9.3656D-01 1.6138D+00 Trust test= 2.12D+00 RLast= 5.38D-01 DXMaxT set to 9.37D-01 ITU= 1 0 -1 1 1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00044 0.00173 0.00773 0.01452 0.01751 Eigenvalues --- 0.02742 0.03080 0.03761 0.04230 0.05207 Eigenvalues --- 0.05387 0.05730 0.05835 0.07362 0.08803 Eigenvalues --- 0.09151 0.09733 0.09879 0.10090 0.11798 Eigenvalues --- 0.12729 0.15970 0.15999 0.19148 0.20019 Eigenvalues --- 0.21573 0.26044 0.28257 0.29959 0.31481 Eigenvalues --- 0.31681 0.32323 0.32747 0.32904 0.32949 Eigenvalues --- 0.33066 0.33380 0.35007 0.35462 0.39809 Eigenvalues --- 0.48231 0.62885 Use linear search instead of GDIIS. RFO step: Lambda=-1.05553968D-03 EMin=-4.42893343D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09443719 RMS(Int)= 0.01329572 Iteration 2 RMS(Cart)= 0.01316976 RMS(Int)= 0.00163927 Iteration 3 RMS(Cart)= 0.00014170 RMS(Int)= 0.00163417 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00163417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09921 -0.00046 0.00000 -0.00366 -0.00366 2.09555 R2 2.08674 0.00071 0.00000 0.00255 0.00255 2.08929 R3 2.83582 -0.00058 0.00000 -0.00321 -0.00177 2.83405 R4 2.90146 0.00121 0.00000 0.00287 0.00354 2.90499 R5 2.04860 0.00062 0.00000 0.00262 0.00262 2.05122 R6 2.52568 0.00050 0.00000 0.00064 0.00166 2.52733 R7 2.05431 0.00042 0.00000 0.00249 0.00249 2.05680 R8 2.83053 0.00126 0.00000 0.00423 0.00394 2.83447 R9 2.09901 0.00079 0.00000 0.00390 0.00390 2.10291 R10 2.09595 -0.00045 0.00000 -0.00203 -0.00203 2.09392 R11 2.91323 0.00100 0.00000 0.00301 0.00144 2.91467 R12 2.09369 0.00015 0.00000 -0.00094 -0.00094 2.09275 R13 2.08913 0.00009 0.00000 0.00047 0.00047 2.08960 R14 2.90176 -0.00001 0.00000 -0.00435 -0.00545 2.89630 R15 2.09147 0.00015 0.00000 -0.00143 -0.00143 2.09004 R16 2.09292 -0.00008 0.00000 0.00278 0.00278 2.09570 A1 1.85509 -0.00007 0.00000 -0.00110 -0.00129 1.85381 A2 1.90856 -0.00011 0.00000 0.00079 0.00066 1.90922 A3 1.91902 0.00006 0.00000 0.00280 0.00305 1.92207 A4 1.94303 -0.00042 0.00000 -0.00634 -0.00540 1.93763 A5 1.91903 0.00025 0.00000 0.00394 0.00442 1.92345 A6 1.91818 0.00028 0.00000 -0.00004 -0.00137 1.91681 A7 2.03618 -0.00028 0.00000 -0.00815 -0.00718 2.02900 A8 2.10432 0.00020 0.00000 0.01277 0.01080 2.11512 A9 2.14246 0.00008 0.00000 -0.00447 -0.00350 2.13896 A10 2.13299 -0.00007 0.00000 -0.00787 -0.00605 2.12694 A11 2.14064 -0.00032 0.00000 0.01661 0.01291 2.15355 A12 2.00914 0.00040 0.00000 -0.00841 -0.00660 2.00254 A13 1.87823 -0.00011 0.00000 -0.00238 0.00012 1.87835 A14 1.91523 0.00006 0.00000 -0.00634 -0.00438 1.91085 A15 2.01305 0.00005 0.00000 0.00903 0.00191 2.01496 A16 1.84215 0.00000 0.00000 -0.00042 -0.00132 1.84083 A17 1.89808 0.00012 0.00000 -0.00129 0.00032 1.89840 A18 1.90911 -0.00012 0.00000 0.00063 0.00305 1.91216 A19 1.89928 0.00013 0.00000 0.00640 0.00769 1.90698 A20 1.91389 0.00032 0.00000 0.00471 0.00613 1.92001 A21 1.96834 -0.00011 0.00000 -0.01654 -0.02117 1.94717 A22 1.85210 0.00002 0.00000 0.00332 0.00258 1.85468 A23 1.90941 -0.00003 0.00000 0.00482 0.00569 1.91510 A24 1.91710 -0.00031 0.00000 -0.00140 0.00050 1.91760 A25 2.01029 -0.00010 0.00000 -0.00876 -0.01656 1.99373 A26 1.89870 0.00004 0.00000 0.00662 0.00892 1.90763 A27 1.89796 0.00043 0.00000 0.00196 0.00434 1.90229 A28 1.90715 0.00006 0.00000 0.00185 0.00394 1.91109 A29 1.90028 -0.00051 0.00000 -0.00340 -0.00076 1.89953 A30 1.84204 0.00011 0.00000 0.00268 0.00150 1.84354 D1 1.69620 -0.00029 0.00000 -0.07272 -0.07248 1.62372 D2 -1.46730 -0.00018 0.00000 -0.06579 -0.06559 -1.53289 D3 -0.34838 0.00012 0.00000 -0.06810 -0.06812 -0.41650 D4 2.77130 0.00022 0.00000 -0.06117 -0.06123 2.71007 D5 -2.47891 -0.00011 0.00000 -0.06880 -0.06916 -2.54807 D6 0.64077 -0.00001 0.00000 -0.06187 -0.06227 0.57850 D7 -3.00683 -0.00014 0.00000 -0.02975 -0.03031 -3.03714 D8 -0.98800 0.00013 0.00000 -0.01961 -0.01941 -1.00741 D9 1.15431 -0.00012 0.00000 -0.02947 -0.02894 1.12537 D10 -0.97013 -0.00005 0.00000 -0.02712 -0.02744 -0.99758 D11 1.04870 0.00022 0.00000 -0.01697 -0.01654 1.03216 D12 -3.09217 -0.00002 0.00000 -0.02684 -0.02607 -3.11825 D13 1.17459 -0.00022 0.00000 -0.03248 -0.03219 1.14240 D14 -3.08976 0.00005 0.00000 -0.02233 -0.02129 -3.11105 D15 -0.94745 -0.00019 0.00000 -0.03220 -0.03082 -0.97827 D16 -3.12266 0.00011 0.00000 0.00845 0.00865 -3.11401 D17 0.05153 -0.00007 0.00000 -0.00379 -0.00405 0.04747 D18 -0.00435 0.00022 0.00000 0.01579 0.01595 0.01160 D19 -3.11335 0.00004 0.00000 0.00354 0.00324 -3.11011 D20 1.69756 0.00029 0.00000 0.16517 0.16507 1.86262 D21 -2.58945 0.00026 0.00000 0.16016 0.16135 -2.42810 D22 -0.42425 0.00019 0.00000 0.16263 0.16330 -0.26095 D23 -1.41358 0.00013 0.00000 0.15376 0.15321 -1.26037 D24 0.58260 0.00011 0.00000 0.14875 0.14949 0.73210 D25 2.74780 0.00003 0.00000 0.15122 0.15144 2.89924 D26 0.06241 -0.00033 0.00000 -0.24433 -0.24362 -0.18121 D27 2.20981 -0.00030 0.00000 -0.24295 -0.24333 1.96648 D28 -2.07540 0.00007 0.00000 -0.23526 -0.23444 -2.30984 D29 -2.04866 -0.00031 0.00000 -0.24640 -0.24531 -2.29397 D30 0.09874 -0.00028 0.00000 -0.24503 -0.24502 -0.14628 D31 2.09672 0.00009 0.00000 -0.23733 -0.23613 1.86059 D32 2.23082 -0.00031 0.00000 -0.24554 -0.24556 1.98526 D33 -1.90497 -0.00028 0.00000 -0.24416 -0.24527 -2.15024 D34 0.09301 0.00009 0.00000 -0.23647 -0.23638 -0.14337 D35 0.60407 0.00009 0.00000 0.18543 0.18476 0.78884 D36 -1.53882 0.00008 0.00000 0.18155 0.18184 -1.35698 D37 2.74064 0.00019 0.00000 0.17921 0.17834 2.91898 D38 -1.51222 0.00003 0.00000 0.18492 0.18511 -1.32711 D39 2.62807 0.00001 0.00000 0.18104 0.18219 2.81026 D40 0.62435 0.00013 0.00000 0.17870 0.17869 0.80303 D41 2.74459 0.00020 0.00000 0.17894 0.17841 2.92301 D42 0.60170 0.00018 0.00000 0.17506 0.17550 0.77719 D43 -1.40203 0.00030 0.00000 0.17272 0.17199 -1.23004 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.373518 0.001800 NO RMS Displacement 0.103231 0.001200 NO Predicted change in Energy=-9.850660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483723 0.052507 0.297840 2 1 0 1.551764 -0.031576 1.401471 3 1 0 2.524164 0.103275 -0.072655 4 6 0 0.723768 1.294631 -0.060961 5 1 0 1.317104 2.186044 -0.238607 6 6 0 -0.609182 1.283929 -0.169538 7 1 0 -1.169662 2.172541 -0.453914 8 6 0 -1.450411 0.073839 0.109449 9 1 0 -1.972277 0.242298 1.077758 10 1 0 -2.253658 -0.000992 -0.650144 11 6 0 0.772569 -1.180056 -0.283714 12 1 0 0.807853 -1.134245 -1.389641 13 1 0 1.313125 -2.100302 0.005544 14 6 0 -0.684498 -1.262831 0.184416 15 1 0 -0.717841 -1.645556 1.221552 16 1 0 -1.215579 -2.018076 -0.429935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108918 0.000000 3 H 1.105604 1.771100 0.000000 4 C 1.499714 2.140820 2.158910 0.000000 5 H 2.206245 2.768169 2.412977 1.085459 0.000000 6 C 2.472872 2.977970 3.349804 1.337407 2.128182 7 H 3.478524 3.963173 4.251067 2.123726 2.496106 8 C 2.940253 3.270089 3.978853 2.499285 3.498813 9 H 3.547990 3.549459 4.643356 3.110104 4.041162 10 H 3.856106 4.323343 4.813725 3.300128 4.207473 11 C 1.537257 2.183117 2.181644 2.485172 3.410159 12 H 2.170892 3.091857 2.492314 2.769820 3.550849 13 H 2.179250 2.507028 2.515648 3.446352 4.293295 14 C 2.538535 2.828086 3.496833 2.929852 4.009999 15 H 2.929769 2.790771 3.904353 3.516785 4.577578 16 H 3.478966 3.867611 4.314332 3.856325 4.911793 6 7 8 9 10 6 C 0.000000 7 H 1.088411 0.000000 8 C 1.499939 2.191061 0.000000 9 H 2.121030 2.591534 1.112809 0.000000 10 H 2.141566 2.436760 1.108055 1.767487 0.000000 11 C 2.827277 3.878290 2.582338 3.377999 3.268411 12 H 3.056829 3.964970 2.967574 3.963843 3.347233 13 H 3.896016 4.963116 3.517786 4.175079 4.190343 14 C 2.572342 3.527695 1.542378 2.172981 2.179677 15 H 3.244814 4.193947 2.174799 2.271185 2.926870 16 H 3.367308 4.190938 2.173060 2.820465 2.279195 11 12 13 14 15 11 C 0.000000 12 H 1.107437 0.000000 13 H 1.105769 1.770623 0.000000 14 C 1.532658 2.172856 2.173442 0.000000 15 H 2.168833 3.067166 2.410455 1.106002 0.000000 16 H 2.162496 2.407587 2.567246 1.108995 1.764631 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 1.435041 -0.209557 0.278515 2 1 0 1.480043 -0.344828 1.378232 3 1 0 2.469400 -0.336476 -0.090746 4 6 0 0.917095 1.162846 -0.033546 5 1 0 1.664429 1.936571 -0.178681 6 6 0 -0.394684 1.400086 -0.141301 7 1 0 -0.781584 2.385984 -0.392207 8 6 0 -1.444584 0.354922 0.093556 9 1 0 -1.932572 0.580588 1.067870 10 1 0 -2.243473 0.455998 -0.667592 11 6 0 0.513997 -1.269233 -0.347523 12 1 0 0.563595 -1.190378 -1.451035 13 1 0 0.875498 -2.282743 -0.092890 14 6 0 -0.936387 -1.101116 0.118483 15 1 0 -1.045260 -1.508822 1.140815 16 1 0 -1.592945 -1.723588 -0.522868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6729801 4.5465666 2.5441639 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 146.3462725917 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000762 -0.002382 -0.011648 Ang= 1.37 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) = -0.355436829258E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 -0.000232081 -0.000261132 -0.000788537 2 1 0.000178631 -0.000034189 0.000313133 3 1 0.000121120 -0.000051020 -0.000110209 4 6 -0.001025334 -0.000286737 -0.000328171 5 1 0.000034339 0.000273756 0.000020257 6 6 0.000765389 0.000175242 0.000712472 7 1 0.000026575 0.000160493 0.000295436 8 6 -0.000037009 -0.000024888 0.000486648 9 1 -0.000285768 -0.000280402 -0.000553421 10 1 0.000477895 0.000017069 -0.000685006 11 6 0.001469214 -0.000247538 0.000430333 12 1 -0.000087316 0.000279557 -0.000031564 13 1 -0.000131349 0.000062408 -0.000179519 14 6 -0.001974928 -0.000732472 -0.000903663 15 1 0.000494842 0.000628162 0.000518253 16 1 0.000205780 0.000321692 0.000803556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974928 RMS 0.000546991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033890 RMS 0.000242451 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 20 DE= -9.93D-04 DEPred=-9.85D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.5751D+00 3.0000D+00 Trust test= 1.01D+00 RLast= 1.00D+00 DXMaxT set to 1.58D+00 ITU= 1 1 0 -1 1 1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00116 0.00065 0.00759 0.01443 0.01737 Eigenvalues --- 0.02561 0.03120 0.03705 0.04080 0.05205 Eigenvalues --- 0.05386 0.05723 0.05848 0.07265 0.08660 Eigenvalues --- 0.09172 0.09711 0.09905 0.10032 0.11753 Eigenvalues --- 0.12685 0.15880 0.16019 0.18530 0.20007 Eigenvalues --- 0.21511 0.26105 0.27479 0.28255 0.31628 Eigenvalues --- 0.32003 0.32322 0.32649 0.32896 0.32956 Eigenvalues --- 0.33040 0.33532 0.35108 0.35460 0.40139 Eigenvalues --- 0.47722 0.63125 RFO step: Lambda=-2.01070275D-03 EMin=-1.15886297D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10748772 RMS(Int)= 0.01403712 Iteration 2 RMS(Cart)= 0.01290898 RMS(Int)= 0.00165953 Iteration 3 RMS(Cart)= 0.00014768 RMS(Int)= 0.00165299 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00165299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09555 0.00033 0.00000 0.01876 0.01876 2.11432 R2 2.08929 0.00015 0.00000 -0.00566 -0.00566 2.08363 R3 2.83405 0.00022 0.00000 0.00019 0.00077 2.83482 R4 2.90499 -0.00040 0.00000 -0.01314 -0.01284 2.89216 R5 2.05122 0.00024 0.00000 0.00102 0.00102 2.05224 R6 2.52733 -0.00075 0.00000 -0.01272 -0.01275 2.51459 R7 2.05680 0.00004 0.00000 0.00558 0.00558 2.06238 R8 2.83447 0.00009 0.00000 -0.01424 -0.01483 2.81964 R9 2.10291 -0.00039 0.00000 -0.01585 -0.01585 2.08706 R10 2.09392 0.00012 0.00000 0.01409 0.01409 2.10801 R11 2.91467 -0.00021 0.00000 -0.00989 -0.01046 2.90421 R12 2.09275 0.00004 0.00000 0.00358 0.00358 2.09633 R13 2.08960 -0.00016 0.00000 -0.00217 -0.00217 2.08743 R14 2.89630 0.00103 0.00000 0.01189 0.01220 2.90850 R15 2.09004 0.00025 0.00000 0.01025 0.01025 2.10029 R16 2.09570 -0.00076 0.00000 -0.01854 -0.01854 2.07715 A1 1.85381 -0.00002 0.00000 0.00100 0.00034 1.85415 A2 1.90922 -0.00010 0.00000 -0.02360 -0.02206 1.88715 A3 1.92207 -0.00004 0.00000 -0.01515 -0.01462 1.90745 A4 1.93763 0.00011 0.00000 0.00598 0.00697 1.94460 A5 1.92345 -0.00004 0.00000 -0.01159 -0.01014 1.91331 A6 1.91681 0.00009 0.00000 0.04122 0.03721 1.95401 A7 2.02900 0.00004 0.00000 -0.00221 0.00003 2.02903 A8 2.11512 0.00015 0.00000 0.01861 0.01413 2.12925 A9 2.13896 -0.00019 0.00000 -0.01634 -0.01412 2.12484 A10 2.12694 -0.00015 0.00000 -0.01129 -0.00851 2.11843 A11 2.15355 0.00013 0.00000 0.02878 0.02310 2.17665 A12 2.00254 0.00002 0.00000 -0.01723 -0.01444 1.98810 A13 1.87835 0.00006 0.00000 0.01764 0.01983 1.89819 A14 1.91085 -0.00012 0.00000 -0.02467 -0.02264 1.88821 A15 2.01496 0.00012 0.00000 0.00507 -0.00166 2.01329 A16 1.84083 0.00011 0.00000 0.00721 0.00648 1.84732 A17 1.89840 -0.00018 0.00000 -0.00497 -0.00326 1.89514 A18 1.91216 0.00001 0.00000 0.00053 0.00239 1.91455 A19 1.90698 -0.00004 0.00000 -0.00518 -0.00435 1.90263 A20 1.92001 0.00004 0.00000 -0.01131 -0.00960 1.91041 A21 1.94717 0.00000 0.00000 0.02617 0.02180 1.96897 A22 1.85468 0.00004 0.00000 0.00184 0.00114 1.85582 A23 1.91510 -0.00018 0.00000 -0.01954 -0.01807 1.89704 A24 1.91760 0.00015 0.00000 0.00656 0.00775 1.92535 A25 1.99373 -0.00020 0.00000 0.00204 -0.00315 1.99058 A26 1.90763 -0.00011 0.00000 -0.00995 -0.00931 1.89832 A27 1.90229 0.00014 0.00000 0.00143 0.00330 1.90559 A28 1.91109 0.00005 0.00000 -0.02606 -0.02479 1.88631 A29 1.89953 0.00005 0.00000 0.02632 0.02793 1.92746 A30 1.84354 0.00010 0.00000 0.00699 0.00648 1.85002 D1 1.62372 -0.00006 0.00000 -0.12437 -0.12418 1.49954 D2 -1.53289 -0.00006 0.00000 -0.12016 -0.12031 -1.65321 D3 -0.41650 -0.00004 0.00000 -0.11474 -0.11525 -0.53175 D4 2.71007 -0.00005 0.00000 -0.11053 -0.11138 2.59869 D5 -2.54807 -0.00012 0.00000 -0.13214 -0.13339 -2.68146 D6 0.57850 -0.00012 0.00000 -0.12793 -0.12953 0.44898 D7 -3.03714 0.00000 0.00000 0.11212 0.11111 -2.92603 D8 -1.00741 0.00004 0.00000 0.10490 0.10461 -0.90280 D9 1.12537 0.00025 0.00000 0.12313 0.12267 1.24805 D10 -0.99758 -0.00007 0.00000 0.09736 0.09711 -0.90047 D11 1.03216 -0.00003 0.00000 0.09013 0.09061 1.12276 D12 -3.11825 0.00019 0.00000 0.10837 0.10867 -3.00957 D13 1.14240 0.00009 0.00000 0.12469 0.12442 1.26682 D14 -3.11105 0.00014 0.00000 0.11747 0.11791 -2.99314 D15 -0.97827 0.00035 0.00000 0.13571 0.13598 -0.84229 D16 -3.11401 0.00003 0.00000 -0.02709 -0.02717 -3.14118 D17 0.04747 -0.00010 0.00000 -0.04349 -0.04413 0.00334 D18 0.01160 0.00003 0.00000 -0.02247 -0.02294 -0.01135 D19 -3.11011 -0.00010 0.00000 -0.03887 -0.03991 3.13317 D20 1.86262 0.00029 0.00000 0.22446 0.22428 2.08690 D21 -2.42810 0.00038 0.00000 0.22978 0.23061 -2.19749 D22 -0.26095 0.00039 0.00000 0.21418 0.21449 -0.04646 D23 -1.26037 0.00016 0.00000 0.20910 0.20841 -1.05196 D24 0.73210 0.00026 0.00000 0.21442 0.21474 0.94684 D25 2.89924 0.00026 0.00000 0.19883 0.19862 3.09787 D26 -0.18121 -0.00021 0.00000 -0.18905 -0.18853 -0.36974 D27 1.96648 -0.00037 0.00000 -0.22928 -0.22963 1.73685 D28 -2.30984 -0.00024 0.00000 -0.22557 -0.22520 -2.53503 D29 -2.29397 -0.00023 0.00000 -0.21169 -0.21075 -2.50472 D30 -0.14628 -0.00040 0.00000 -0.25191 -0.25186 -0.39814 D31 1.86059 -0.00027 0.00000 -0.24821 -0.24742 1.61316 D32 1.98526 -0.00027 0.00000 -0.21783 -0.21797 1.76729 D33 -2.15024 -0.00043 0.00000 -0.25805 -0.25907 -2.40931 D34 -0.14337 -0.00030 0.00000 -0.25435 -0.25464 -0.39801 D35 0.78884 -0.00012 0.00000 0.02718 0.02571 0.81455 D36 -1.35698 0.00013 0.00000 0.05871 0.05825 -1.29872 D37 2.91898 -0.00004 0.00000 0.05003 0.04907 2.96805 D38 -1.32711 0.00005 0.00000 0.02975 0.02937 -1.29774 D39 2.81026 0.00031 0.00000 0.06127 0.06191 2.87217 D40 0.80303 0.00014 0.00000 0.05259 0.05273 0.85576 D41 2.92301 0.00002 0.00000 0.03509 0.03407 2.95707 D42 0.77719 0.00028 0.00000 0.06662 0.06661 0.84380 D43 -1.23004 0.00011 0.00000 0.05794 0.05742 -1.17261 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.401496 0.001800 NO RMS Displacement 0.113903 0.001200 NO Predicted change in Energy=-1.885072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507961 0.046661 0.226097 2 1 0 1.699543 -0.045039 1.324600 3 1 0 2.498088 0.101274 -0.255993 4 6 0 0.715620 1.299039 -0.006512 5 1 0 1.287266 2.216042 -0.114766 6 6 0 -0.612428 1.288041 -0.089157 7 1 0 -1.178813 2.205332 -0.259036 8 6 0 -1.461650 0.067883 0.038777 9 1 0 -2.143869 0.198430 0.897429 10 1 0 -2.115589 0.002751 -0.862606 11 6 0 0.765931 -1.199168 -0.263410 12 1 0 0.774879 -1.212629 -1.372624 13 1 0 1.310163 -2.103450 0.062583 14 6 0 -0.694762 -1.251730 0.218755 15 1 0 -0.692460 -1.519678 1.297394 16 1 0 -1.238917 -2.058330 -0.292610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118848 0.000000 3 H 1.102609 1.776895 0.000000 4 C 1.500121 2.132255 2.161962 0.000000 5 H 2.207059 2.711869 2.440959 1.085999 0.000000 6 C 2.477187 3.020102 3.333401 1.330662 2.114398 7 H 3.480513 3.982086 4.236352 2.115186 2.470319 8 C 2.975589 3.414562 3.970836 2.501659 3.492092 9 H 3.716125 3.874735 4.784098 3.194546 4.107065 10 H 3.783823 4.397885 4.654429 3.229397 4.127632 11 C 1.530463 2.173803 2.166004 2.511885 3.457969 12 H 2.163130 3.081118 2.437756 2.859764 3.687890 13 H 2.165373 2.445682 2.524573 3.454734 4.323192 14 C 2.556924 2.900291 3.500042 2.923413 4.008131 15 H 2.905675 2.810157 3.901294 3.409989 4.457479 16 H 3.499340 3.911938 4.316299 3.895381 4.968248 6 7 8 9 10 6 C 0.000000 7 H 1.091364 0.000000 8 C 1.492089 2.176552 0.000000 9 H 2.122714 2.509263 1.104422 0.000000 10 H 2.123603 2.468443 1.115513 1.771105 0.000000 11 C 2.848937 3.920800 2.580475 3.430417 3.179120 12 H 3.134526 4.091387 2.938337 3.957691 3.176802 13 H 3.901486 4.986386 3.521108 4.233906 4.126480 14 C 2.559692 3.523332 1.536844 2.159508 2.182158 15 H 3.132445 4.066290 2.167054 2.284394 3.001448 16 H 3.410583 4.264218 2.163379 2.707046 2.311169 11 12 13 14 15 11 C 0.000000 12 H 1.109332 0.000000 13 H 1.104620 1.771980 0.000000 14 C 1.539113 2.166532 2.183928 0.000000 15 H 2.160032 3.062084 2.424056 1.111424 0.000000 16 H 2.181382 2.436599 2.574103 1.099183 1.765467 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 1.473972 -0.077138 0.201670 2 1 0 1.654528 -0.206147 1.298291 3 1 0 2.465726 -0.104765 -0.279378 4 6 0 0.800232 1.246702 -0.007817 5 1 0 1.453761 2.109223 -0.099202 6 6 0 -0.523087 1.359106 -0.090592 7 1 0 -1.002663 2.327449 -0.243537 8 6 0 -1.480861 0.219865 0.014903 9 1 0 -2.149640 0.396689 0.875842 10 1 0 -2.136534 0.231534 -0.887497 11 6 0 0.621598 -1.240455 -0.310648 12 1 0 0.631098 -1.234346 -1.419923 13 1 0 1.080051 -2.196675 -0.001376 14 6 0 -0.838548 -1.167616 0.170533 15 1 0 -0.862608 -1.454371 1.244057 16 1 0 -1.453556 -1.911383 -0.355566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6852625 4.5354077 2.5163615 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 146.2780254370 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998948 0.005696 -0.001537 -0.045483 Ang= 5.26 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) = -0.419068722161E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 -0.000887016 0.001482132 0.007814045 2 1 0.000359481 0.000618028 -0.003110928 3 1 0.001470222 0.001258044 -0.000745140 4 6 0.007052161 -0.002213827 -0.001710496 5 1 0.001416889 0.000153742 0.000763876 6 6 -0.005967441 0.005277668 0.000043970 7 1 0.000317525 0.000341100 -0.000007121 8 6 -0.002127066 -0.003096212 -0.005135255 9 1 -0.002882905 0.000602995 0.001975325 10 1 0.001294533 -0.000615643 0.001540274 11 6 -0.004794081 -0.001658022 -0.005940550 12 1 0.000282161 -0.000113351 0.000142444 13 1 -0.001083870 -0.000999870 0.000022981 14 6 0.005858828 0.001471970 0.007096230 15 1 -0.000404725 0.000191574 -0.001032595 16 1 0.000095303 -0.002700329 -0.001717061 ------------------------------------------------------------------- Cartesian Forces: Max 0.007814045 RMS 0.002963493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007295128 RMS 0.001439076 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 -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -6.36D-04 DEPred=-1.89D-03 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.00D+00 DXMaxT set to 1.58D+00 ITU= 0 1 1 0 -1 1 1 1 -1 -1 1 1 0 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00239 0.00769 0.01448 0.01713 Eigenvalues --- 0.02852 0.03263 0.03758 0.04734 0.05202 Eigenvalues --- 0.05384 0.05714 0.06034 0.07530 0.08803 Eigenvalues --- 0.09479 0.09918 0.09967 0.10095 0.11911 Eigenvalues --- 0.12739 0.16025 0.16195 0.18592 0.20239 Eigenvalues --- 0.21561 0.26653 0.28362 0.30979 0.31872 Eigenvalues --- 0.32243 0.32478 0.32886 0.32961 0.33013 Eigenvalues --- 0.33497 0.34948 0.35203 0.35759 0.40283 Eigenvalues --- 0.49300 0.68112 RFO step: Lambda=-1.44997148D-03 EMin= 2.07125948D-04 Quartic linear search produced a step of -0.02926. Iteration 1 RMS(Cart)= 0.06783683 RMS(Int)= 0.00270950 Iteration 2 RMS(Cart)= 0.00329117 RMS(Int)= 0.00080092 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00080091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11432 -0.00304 -0.00055 -0.00836 -0.00890 2.10541 R2 2.08363 0.00171 0.00017 0.00282 0.00298 2.08661 R3 2.83482 -0.00136 -0.00002 0.00195 0.00274 2.83755 R4 2.89216 0.00389 0.00038 0.00418 0.00466 2.89682 R5 2.05224 0.00080 -0.00003 0.00113 0.00110 2.05334 R6 2.51459 0.00730 0.00037 0.00410 0.00519 2.51977 R7 2.06238 0.00012 -0.00016 -0.00170 -0.00186 2.06052 R8 2.81964 0.00474 0.00043 0.00600 0.00643 2.82607 R9 2.08706 0.00339 0.00046 0.00523 0.00570 2.09275 R10 2.10801 -0.00197 -0.00041 -0.00592 -0.00633 2.10168 R11 2.90421 0.00252 0.00031 -0.00093 -0.00141 2.90280 R12 2.09633 -0.00014 -0.00010 -0.00338 -0.00349 2.09285 R13 2.08743 0.00029 0.00006 -0.00070 -0.00064 2.08679 R14 2.90850 -0.00253 -0.00036 -0.00417 -0.00525 2.90325 R15 2.10029 -0.00105 -0.00030 -0.00555 -0.00585 2.09444 R16 2.07715 0.00273 0.00054 0.00651 0.00706 2.08421 A1 1.85415 -0.00028 -0.00001 -0.00244 -0.00255 1.85160 A2 1.88715 0.00021 0.00065 0.00634 0.00688 1.89403 A3 1.90745 0.00030 0.00043 0.00241 0.00309 1.91054 A4 1.94460 -0.00132 -0.00020 -0.00375 -0.00338 1.94122 A5 1.91331 0.00068 0.00030 0.00592 0.00637 1.91968 A6 1.95401 0.00040 -0.00109 -0.00806 -0.00989 1.94413 A7 2.02903 -0.00143 0.00000 -0.00657 -0.00625 2.02278 A8 2.12925 0.00035 -0.00041 0.00620 0.00511 2.13436 A9 2.12484 0.00108 0.00041 0.00045 0.00119 2.12603 A10 2.11843 0.00074 0.00025 0.00112 0.00206 2.12050 A11 2.17665 -0.00240 -0.00068 -0.00422 -0.00646 2.17019 A12 1.98810 0.00166 0.00042 0.00315 0.00426 1.99236 A13 1.89819 -0.00008 -0.00058 0.00114 0.00166 1.89984 A14 1.88821 0.00066 0.00066 0.00565 0.00722 1.89544 A15 2.01329 -0.00030 0.00005 -0.01333 -0.01652 1.99677 A16 1.84732 -0.00026 -0.00019 0.00238 0.00177 1.84908 A17 1.89514 0.00054 0.00010 0.00062 0.00167 1.89682 A18 1.91455 -0.00057 -0.00007 0.00477 0.00554 1.92009 A19 1.90263 0.00053 0.00013 0.00437 0.00510 1.90773 A20 1.91041 0.00040 0.00028 0.00780 0.00884 1.91925 A21 1.96897 -0.00017 -0.00064 -0.02608 -0.02907 1.93990 A22 1.85582 -0.00011 -0.00003 0.00339 0.00292 1.85874 A23 1.89704 0.00059 0.00053 0.00837 0.00922 1.90626 A24 1.92535 -0.00121 -0.00023 0.00389 0.00469 1.93004 A25 1.99058 0.00105 0.00009 -0.02270 -0.02668 1.96391 A26 1.89832 0.00010 0.00027 0.00772 0.00919 1.90751 A27 1.90559 0.00012 -0.00010 0.00274 0.00379 1.90939 A28 1.88631 0.00047 0.00073 0.01324 0.01509 1.90140 A29 1.92746 -0.00191 -0.00082 -0.00310 -0.00268 1.92478 A30 1.85002 0.00015 -0.00019 0.00431 0.00347 1.85349 D1 1.49954 -0.00081 0.00363 -0.03667 -0.03294 1.46660 D2 -1.65321 -0.00056 0.00352 -0.02944 -0.02563 -1.67884 D3 -0.53175 0.00015 0.00337 -0.03542 -0.03207 -0.56383 D4 2.59869 0.00040 0.00326 -0.02819 -0.02476 2.57392 D5 -2.68146 -0.00006 0.00390 -0.03446 -0.03071 -2.71216 D6 0.44898 0.00019 0.00379 -0.02723 -0.02340 0.42558 D7 -2.92603 0.00025 -0.00325 -0.03537 -0.03890 -2.96493 D8 -0.90280 0.00063 -0.00306 -0.02453 -0.02748 -0.93028 D9 1.24805 -0.00075 -0.00359 -0.03199 -0.03521 1.21284 D10 -0.90047 0.00047 -0.00284 -0.03360 -0.03658 -0.93705 D11 1.12276 0.00085 -0.00265 -0.02276 -0.02516 1.09760 D12 -3.00957 -0.00053 -0.00318 -0.03022 -0.03289 -3.04247 D13 1.26682 -0.00046 -0.00364 -0.03980 -0.04326 1.22356 D14 -2.99314 -0.00007 -0.00345 -0.02896 -0.03184 -3.02498 D15 -0.84229 -0.00145 -0.00398 -0.03642 -0.03957 -0.88186 D16 -3.14118 0.00011 0.00079 0.01052 0.01106 -3.13011 D17 0.00334 -0.00008 0.00129 -0.01203 -0.01101 -0.00767 D18 -0.01135 0.00036 0.00067 0.01811 0.01875 0.00741 D19 3.13317 0.00017 0.00117 -0.00444 -0.00332 3.12985 D20 2.08690 0.00051 -0.00656 0.10786 0.10101 2.18791 D21 -2.19749 0.00051 -0.00675 0.11421 0.10777 -2.08971 D22 -0.04646 0.00006 -0.00628 0.11551 0.10900 0.06254 D23 -1.05196 0.00033 -0.00610 0.08681 0.08038 -0.97158 D24 0.94684 0.00033 -0.00628 0.09315 0.08715 1.03399 D25 3.09787 -0.00011 -0.00581 0.09445 0.08837 -3.09695 D26 -0.36974 -0.00120 0.00552 -0.17199 -0.16598 -0.53572 D27 1.73685 0.00016 0.00672 -0.16448 -0.15786 1.57899 D28 -2.53503 0.00046 0.00659 -0.15367 -0.14655 -2.68158 D29 -2.50472 -0.00131 0.00617 -0.16466 -0.15803 -2.66275 D30 -0.39814 0.00005 0.00737 -0.15714 -0.14990 -0.54804 D31 1.61316 0.00035 0.00724 -0.14634 -0.13859 1.47457 D32 1.76729 -0.00100 0.00638 -0.17042 -0.16409 1.60320 D33 -2.40931 0.00036 0.00758 -0.16290 -0.15597 -2.56528 D34 -0.39801 0.00066 0.00745 -0.15210 -0.14466 -0.54266 D35 0.81455 0.00167 -0.00075 0.13945 0.13818 0.95274 D36 -1.29872 0.00052 -0.00170 0.13487 0.13326 -1.16546 D37 2.96805 0.00111 -0.00144 0.12386 0.12190 3.08994 D38 -1.29774 0.00070 -0.00086 0.14501 0.14419 -1.15355 D39 2.87217 -0.00044 -0.00181 0.14043 0.13927 3.01144 D40 0.85576 0.00014 -0.00154 0.12942 0.12790 0.98366 D41 2.95707 0.00117 -0.00100 0.13390 0.13255 3.08963 D42 0.84380 0.00003 -0.00195 0.12932 0.12763 0.97143 D43 -1.17261 0.00062 -0.00168 0.11831 0.11627 -1.05635 Item Value Threshold Converged? Maximum Force 0.007295 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.277560 0.001800 NO RMS Displacement 0.068412 0.001200 NO Predicted change in Energy=-1.031664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508890 0.032597 0.221477 2 1 0 1.717379 -0.087650 1.309306 3 1 0 2.493758 0.099785 -0.273248 4 6 0 0.714560 1.291525 0.024385 5 1 0 1.290328 2.210765 -0.040010 6 6 0 -0.615424 1.287031 -0.070982 7 1 0 -1.178633 2.207962 -0.224636 8 6 0 -1.461852 0.055906 -0.004797 9 1 0 -2.223601 0.187554 0.788188 10 1 0 -2.026542 -0.038037 -0.958321 11 6 0 0.747452 -1.194989 -0.291474 12 1 0 0.701382 -1.161459 -1.397494 13 1 0 1.296387 -2.116306 -0.028256 14 6 0 -0.680731 -1.237220 0.273174 15 1 0 -0.630159 -1.406450 1.367339 16 1 0 -1.232233 -2.095584 -0.145731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114136 0.000000 3 H 1.104188 1.772674 0.000000 4 C 1.501568 2.135133 2.162031 0.000000 5 H 2.204668 2.699211 2.441082 1.086581 0.000000 6 C 2.484321 3.039229 3.334289 1.333406 2.118050 7 H 3.486261 4.001213 4.234765 2.118029 2.475857 8 C 2.979439 3.443108 3.964952 2.502874 3.495591 9 H 3.778448 3.984800 4.836096 3.230315 4.138477 10 H 3.727760 4.377390 4.573995 3.201107 4.111208 11 C 1.532930 2.174731 2.174018 2.506711 3.457905 12 H 2.167696 3.084166 2.463184 2.835321 3.682596 13 H 2.173778 2.466122 2.530766 3.457544 4.327092 14 C 2.531709 2.854123 3.487627 2.898842 3.983938 15 H 2.821238 2.693239 3.836551 3.300130 4.330490 16 H 3.489664 3.853459 4.326536 3.910428 4.991907 6 7 8 9 10 6 C 0.000000 7 H 1.090380 0.000000 8 C 1.495490 2.181717 0.000000 9 H 2.129144 2.489944 1.107438 0.000000 10 H 2.129420 2.510330 1.112164 1.772010 0.000000 11 C 2.840153 3.910799 2.554985 3.450254 3.078679 12 H 3.080376 4.032748 2.846255 3.892630 2.982703 13 H 3.903787 4.986340 3.510974 4.285402 4.028160 14 C 2.548441 3.516391 1.536097 2.162330 2.183077 15 H 3.053493 3.987378 2.170934 2.327085 3.038278 16 H 3.439204 4.304603 2.168293 2.658522 2.350474 11 12 13 14 15 11 C 0.000000 12 H 1.107486 0.000000 13 H 1.104282 1.772167 0.000000 14 C 1.536333 2.169587 2.184639 0.000000 15 H 2.166607 3.078526 2.482571 1.108328 0.000000 16 H 2.179786 2.485632 2.531432 1.102916 1.768271 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 1.477389 -0.046596 0.187715 2 1 0 1.681289 -0.195132 1.272916 3 1 0 2.462959 -0.034971 -0.310029 4 6 0 0.763856 1.262780 0.011329 5 1 0 1.396542 2.144512 -0.042653 6 6 0 -0.564033 1.343898 -0.078686 7 1 0 -1.068203 2.300736 -0.217265 8 6 0 -1.486602 0.168060 -0.026140 9 1 0 -2.235948 0.336513 0.771684 10 1 0 -2.059138 0.123532 -0.978572 11 6 0 0.638023 -1.216123 -0.339110 12 1 0 0.590659 -1.164155 -1.444362 13 1 0 1.128271 -2.173986 -0.090926 14 6 0 -0.788163 -1.175744 0.230698 15 1 0 -0.744947 -1.363244 1.322196 16 1 0 -1.394307 -1.991454 -0.197826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7070376 4.5444667 2.5394422 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 146.4402925653 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.001087 -0.002153 -0.013953 Ang= 1.62 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) = -0.538200152707E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 -0.000441106 0.001319091 0.003969566 2 1 0.000474373 0.000573546 -0.001276258 3 1 0.000604854 0.000884589 -0.000673790 4 6 0.004525095 -0.001500416 -0.000719438 5 1 0.000840381 0.000072472 0.000569135 6 6 -0.003252655 0.003432230 -0.001020675 7 1 0.000239236 0.000334019 0.000537186 8 6 -0.001770353 -0.001360105 -0.001260112 9 1 -0.002036816 0.000278932 0.000456624 10 1 0.000848401 -0.000348364 0.000572216 11 6 -0.002410649 -0.001081307 -0.002503467 12 1 0.000242613 -0.000336033 -0.000330217 13 1 -0.000720783 -0.000548632 0.000109697 14 6 0.002748642 -0.000328950 0.002186561 15 1 -0.000092136 0.000022973 -0.000215295 16 1 0.000200904 -0.001414044 -0.000401735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004525095 RMS 0.001519694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004469880 RMS 0.000885789 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 DE= -1.19D-03 DEPred=-1.03D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 2.6490D+00 1.9983D+00 Trust test= 1.15D+00 RLast= 6.66D-01 DXMaxT set to 2.00D+00 ITU= 1 0 1 1 0 -1 1 1 1 -1 -1 1 1 0 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00331 0.00771 0.01439 0.01718 Eigenvalues --- 0.02894 0.03251 0.03815 0.03993 0.05206 Eigenvalues --- 0.05390 0.05731 0.05835 0.07292 0.08549 Eigenvalues --- 0.09184 0.09451 0.09777 0.09832 0.11798 Eigenvalues --- 0.12560 0.15842 0.16041 0.17926 0.19715 Eigenvalues --- 0.21498 0.26756 0.27785 0.28310 0.31560 Eigenvalues --- 0.31916 0.32333 0.32783 0.32890 0.32984 Eigenvalues --- 0.33035 0.33598 0.35148 0.35460 0.39946 Eigenvalues --- 0.47814 0.61621 RFO step: Lambda=-4.70886063D-04 EMin= 4.12877459D-04 Quartic linear search produced a step of 0.69206. Iteration 1 RMS(Cart)= 0.07947475 RMS(Int)= 0.00383791 Iteration 2 RMS(Cart)= 0.00433340 RMS(Int)= 0.00147605 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00147603 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10541 -0.00122 -0.00616 -0.00120 -0.00736 2.09805 R2 2.08661 0.00090 0.00207 0.00241 0.00447 2.09109 R3 2.83755 -0.00121 0.00189 -0.00546 -0.00214 2.83542 R4 2.89682 0.00281 0.00323 0.00560 0.00919 2.90601 R5 2.05334 0.00047 0.00076 0.00170 0.00247 2.05581 R6 2.51977 0.00447 0.00359 0.00407 0.00861 2.52838 R7 2.06052 0.00008 -0.00129 0.00042 -0.00087 2.05965 R8 2.82607 0.00353 0.00445 0.00655 0.01061 2.83667 R9 2.09275 0.00176 0.00394 0.00221 0.00615 2.09891 R10 2.10168 -0.00089 -0.00438 -0.00020 -0.00458 2.09710 R11 2.90280 0.00241 -0.00098 0.00362 0.00124 2.90404 R12 2.09285 0.00031 -0.00241 0.00086 -0.00155 2.09130 R13 2.08679 0.00013 -0.00044 0.00043 -0.00001 2.08678 R14 2.90325 -0.00089 -0.00364 -0.00006 -0.00450 2.89875 R15 2.09444 -0.00022 -0.00405 -0.00032 -0.00437 2.09007 R16 2.08421 0.00115 0.00488 0.00260 0.00749 2.09170 A1 1.85160 -0.00011 -0.00176 -0.00130 -0.00330 1.84829 A2 1.89403 -0.00008 0.00476 -0.00314 0.00157 1.89560 A3 1.91054 0.00029 0.00214 0.00562 0.00815 1.91868 A4 1.94122 -0.00090 -0.00234 -0.01233 -0.01369 1.92753 A5 1.91968 0.00038 0.00441 -0.00293 0.00194 1.92162 A6 1.94413 0.00041 -0.00684 0.01358 0.00512 1.94925 A7 2.02278 -0.00091 -0.00433 -0.00867 -0.01210 2.01069 A8 2.13436 0.00030 0.00354 0.00849 0.01007 2.14443 A9 2.12603 0.00061 0.00082 0.00022 0.00194 2.12797 A10 2.12050 0.00025 0.00143 -0.00068 0.00258 2.12308 A11 2.17019 -0.00130 -0.00447 -0.00247 -0.01072 2.15948 A12 1.99236 0.00105 0.00295 0.00340 0.00816 2.00052 A13 1.89984 0.00012 0.00115 0.01056 0.01392 1.91377 A14 1.89544 0.00027 0.00500 -0.00627 0.00039 1.89582 A15 1.99677 -0.00026 -0.01143 -0.00596 -0.02382 1.97295 A16 1.84908 -0.00023 0.00122 0.00006 0.00045 1.84954 A17 1.89682 0.00050 0.00116 0.01047 0.01389 1.91071 A18 1.92009 -0.00039 0.00383 -0.00822 -0.00314 1.91694 A19 1.90773 0.00024 0.00353 0.00264 0.00691 1.91464 A20 1.91925 0.00027 0.00612 -0.00224 0.00519 1.92444 A21 1.93990 0.00009 -0.02012 0.00636 -0.01733 1.92257 A22 1.85874 -0.00009 0.00202 -0.00140 -0.00002 1.85873 A23 1.90626 0.00024 0.00638 0.00160 0.00857 1.91483 A24 1.93004 -0.00075 0.00324 -0.00717 -0.00240 1.92763 A25 1.96391 0.00033 -0.01846 0.00051 -0.02485 1.93906 A26 1.90751 0.00000 0.00636 0.00024 0.00844 1.91595 A27 1.90939 0.00035 0.00263 0.00161 0.00634 1.91573 A28 1.90140 0.00026 0.01044 0.00154 0.01395 1.91535 A29 1.92478 -0.00095 -0.00185 -0.00459 -0.00434 1.92044 A30 1.85349 -0.00001 0.00240 0.00072 0.00201 1.85550 D1 1.46660 -0.00069 -0.02280 -0.07495 -0.09763 1.36897 D2 -1.67884 -0.00056 -0.01774 -0.06205 -0.07930 -1.75813 D3 -0.56383 0.00000 -0.02220 -0.06451 -0.08691 -0.65073 D4 2.57392 0.00014 -0.01714 -0.05161 -0.06857 2.50535 D5 -2.71216 -0.00013 -0.02125 -0.06160 -0.08322 -2.79539 D6 0.42558 0.00000 -0.01619 -0.04870 -0.06489 0.36069 D7 -2.96493 0.00017 -0.02692 0.06882 0.04139 -2.92355 D8 -0.93028 0.00036 -0.01902 0.06738 0.04846 -0.88183 D9 1.21284 -0.00035 -0.02437 0.06105 0.03726 1.25010 D10 -0.93705 0.00042 -0.02532 0.06883 0.04326 -0.89379 D11 1.09760 0.00060 -0.01741 0.06738 0.05033 1.14793 D12 -3.04247 -0.00010 -0.02276 0.06106 0.03914 -3.00333 D13 1.22356 -0.00018 -0.02994 0.06043 0.03068 1.25423 D14 -3.02498 0.00001 -0.02204 0.05899 0.03775 -2.98723 D15 -0.88186 -0.00070 -0.02739 0.05266 0.02655 -0.85531 D16 -3.13011 -0.00011 0.00766 -0.02805 -0.02118 3.13189 D17 -0.00767 -0.00005 -0.00762 -0.01076 -0.01911 -0.02678 D18 0.00741 0.00003 0.01298 -0.01441 -0.00166 0.00574 D19 3.12985 0.00009 -0.00230 0.00288 0.00041 3.13026 D20 2.18791 0.00046 0.06990 0.08214 0.15122 2.33913 D21 -2.08971 0.00040 0.07458 0.08447 0.15943 -1.93028 D22 0.06254 -0.00009 0.07543 0.06480 0.13940 0.20194 D23 -0.97158 0.00052 0.05563 0.09826 0.15312 -0.81846 D24 1.03399 0.00045 0.06031 0.10059 0.16133 1.19532 D25 -3.09695 -0.00004 0.06116 0.08092 0.14130 -2.95565 D26 -0.53572 -0.00042 -0.11487 -0.05589 -0.16993 -0.70565 D27 1.57899 0.00013 -0.10925 -0.05343 -0.16291 1.41608 D28 -2.68158 0.00031 -0.10142 -0.05153 -0.15205 -2.83363 D29 -2.66275 -0.00077 -0.10936 -0.07327 -0.18179 -2.84454 D30 -0.54804 -0.00022 -0.10374 -0.07081 -0.17478 -0.72282 D31 1.47457 -0.00003 -0.09591 -0.06891 -0.16392 1.31065 D32 1.60320 -0.00056 -0.11356 -0.07476 -0.18849 1.41470 D33 -2.56528 -0.00001 -0.10794 -0.07230 -0.18148 -2.74676 D34 -0.54266 0.00018 -0.10011 -0.07039 -0.17062 -0.71328 D35 0.95274 0.00058 0.09563 -0.00069 0.09366 1.04640 D36 -1.16546 0.00018 0.09222 -0.00240 0.08979 -1.07567 D37 3.08994 0.00057 0.08436 -0.00158 0.08170 -3.11155 D38 -1.15355 0.00006 0.09979 -0.00906 0.09052 -1.06303 D39 3.01144 -0.00033 0.09638 -0.01077 0.08665 3.09808 D40 0.98366 0.00006 0.08852 -0.00995 0.07855 1.06221 D41 3.08963 0.00046 0.09174 -0.00415 0.08681 -3.10675 D42 0.97143 0.00007 0.08833 -0.00586 0.08294 1.05436 D43 -1.05635 0.00046 0.08046 -0.00504 0.07484 -0.98151 Item Value Threshold Converged? Maximum Force 0.004470 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.295714 0.001800 NO RMS Displacement 0.079881 0.001200 NO Predicted change in Energy=-7.348967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512575 0.024332 0.192344 2 1 0 1.792861 -0.108880 1.258332 3 1 0 2.465620 0.113636 -0.362810 4 6 0 0.710213 1.285519 0.062210 5 1 0 1.290124 2.205947 0.065536 6 6 0 -0.624258 1.290421 -0.034226 7 1 0 -1.188017 2.219348 -0.119074 8 6 0 -1.462883 0.045629 -0.056841 9 1 0 -2.326275 0.164373 0.631704 10 1 0 -1.895736 -0.071661 -1.071928 11 6 0 0.726888 -1.202342 -0.300379 12 1 0 0.644417 -1.174073 -1.403607 13 1 0 1.270499 -2.130428 -0.050241 14 6 0 -0.674606 -1.217680 0.322992 15 1 0 -0.593178 -1.291175 1.423555 16 1 0 -1.227282 -2.117537 -0.008646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110241 0.000000 3 H 1.106556 1.769243 0.000000 4 C 1.500438 2.132412 2.153000 0.000000 5 H 2.196590 2.652155 2.437835 1.087886 0.000000 6 C 2.494068 3.077534 3.322671 1.337960 2.124383 7 H 3.494034 4.025360 4.224038 2.123246 2.485044 8 C 2.985951 3.514744 3.940987 2.504765 3.501571 9 H 3.866448 4.175478 4.894272 3.286572 4.191290 10 H 3.636507 4.363169 4.422512 3.149473 4.078116 11 C 1.537794 2.182095 2.181487 2.514200 3.473840 12 H 2.176450 3.088605 2.461348 2.864008 3.741638 13 H 2.181843 2.464119 2.561608 3.463418 4.337965 14 C 2.518616 2.862288 3.479044 2.872584 3.955714 15 H 2.771396 2.668015 3.810622 3.192403 4.197725 16 H 3.483507 3.842031 4.329098 3.916593 5.003534 6 7 8 9 10 6 C 0.000000 7 H 1.089921 0.000000 8 C 1.501103 2.191913 0.000000 9 H 2.146697 2.466216 1.110693 0.000000 10 H 2.132779 2.580217 1.109739 1.772974 0.000000 11 C 2.847859 3.925263 2.532161 3.472534 2.958358 12 H 3.091678 4.064867 2.782474 3.841736 2.788853 13 H 3.910572 4.996958 3.493801 4.320642 3.912469 14 C 2.533912 3.503167 1.536751 2.175634 2.179523 15 H 2.964916 3.880375 2.176006 2.397765 3.067785 16 H 3.460993 4.338469 2.176492 2.612460 2.400628 11 12 13 14 15 11 C 0.000000 12 H 1.106666 0.000000 13 H 1.104277 1.771494 0.000000 14 C 1.533953 2.173215 2.180790 0.000000 15 H 2.173111 3.088396 2.519863 1.106015 0.000000 16 H 2.177492 2.517796 2.498160 1.106878 1.770921 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 1.484505 -0.007668 0.151423 2 1 0 1.766439 -0.152965 1.215396 3 1 0 2.436723 0.051074 -0.409198 4 6 0 0.724141 1.280042 0.029104 5 1 0 1.334606 2.180500 0.031169 6 6 0 -0.609960 1.329929 -0.059348 7 1 0 -1.142735 2.277450 -0.138603 8 6 0 -1.489981 0.114013 -0.079934 9 1 0 -2.344835 0.259850 0.614038 10 1 0 -1.932495 0.013933 -1.092695 11 6 0 0.655230 -1.206031 -0.339534 12 1 0 0.567258 -1.172153 -1.442178 13 1 0 1.168872 -2.152465 -0.094869 14 6 0 -0.742294 -1.175992 0.292159 15 1 0 -0.656896 -1.255029 1.392037 16 1 0 -1.326783 -2.055953 -0.038325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7148190 4.5449044 2.5508448 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 146.4793252402 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.004316 -0.001720 -0.014507 Ang= 1.75 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) = -0.604163127116E-02 A.U. after 13 cycles NFock= 12 Conv=0.18D-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 0.000174034 -0.000287394 -0.000632439 2 1 0.000196818 -0.000213680 0.000100922 3 1 0.000016965 -0.000112411 -0.000422458 4 6 -0.001583483 0.000018004 0.000034824 5 1 -0.000213990 0.000058326 0.000111813 6 6 0.000602912 0.000873007 0.000092050 7 1 0.000477114 -0.000392566 0.000068660 8 6 -0.000525352 0.000781645 0.001096111 9 1 0.000630341 -0.000097583 -0.000823831 10 1 -0.000000971 0.000009756 -0.000215534 11 6 0.000750858 0.000507052 0.001052030 12 1 0.000247542 -0.000013250 -0.000071682 13 1 0.000011037 -0.000018535 0.000024045 14 6 -0.001165827 -0.001680590 -0.001228411 15 1 0.000079995 0.000159584 0.000255728 16 1 0.000302007 0.000408636 0.000558173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680590 RMS 0.000585687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179121 RMS 0.000278534 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -6.60D-04 DEPred=-7.35D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 7.26D-01 DXNew= 3.3607D+00 2.1783D+00 Trust test= 8.98D-01 RLast= 7.26D-01 DXMaxT set to 2.18D+00 ITU= 1 1 0 1 1 0 -1 1 1 1 -1 -1 1 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00083 0.00312 0.00770 0.01456 0.01712 Eigenvalues --- 0.02932 0.03378 0.03757 0.04303 0.05194 Eigenvalues --- 0.05376 0.05728 0.05775 0.07260 0.08379 Eigenvalues --- 0.09017 0.09306 0.09578 0.09737 0.11745 Eigenvalues --- 0.12404 0.15856 0.16098 0.17522 0.19205 Eigenvalues --- 0.21553 0.26339 0.28195 0.29222 0.31511 Eigenvalues --- 0.31909 0.32342 0.32839 0.32897 0.33020 Eigenvalues --- 0.33065 0.33652 0.35146 0.35528 0.39556 Eigenvalues --- 0.47995 0.61314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-2.11815177D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13785 -0.13785 Iteration 1 RMS(Cart)= 0.05263869 RMS(Int)= 0.00145520 Iteration 2 RMS(Cart)= 0.00175609 RMS(Int)= 0.00048415 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00048415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09805 0.00017 -0.00101 0.00156 0.00054 2.09860 R2 2.09109 0.00022 0.00062 -0.00035 0.00026 2.09135 R3 2.83542 0.00059 -0.00029 0.00216 0.00217 2.83758 R4 2.90601 -0.00056 0.00127 -0.00416 -0.00282 2.90319 R5 2.05581 -0.00006 0.00034 -0.00064 -0.00030 2.05551 R6 2.52838 -0.00118 0.00119 -0.00450 -0.00319 2.52519 R7 2.05965 -0.00059 -0.00012 -0.00202 -0.00214 2.05751 R8 2.83667 0.00013 0.00146 -0.00405 -0.00273 2.83395 R9 2.09891 -0.00101 0.00085 -0.00540 -0.00455 2.09436 R10 2.09710 0.00020 -0.00063 0.00166 0.00103 2.09814 R11 2.90404 0.00073 0.00017 -0.00247 -0.00266 2.90137 R12 2.09130 0.00005 -0.00021 -0.00034 -0.00056 2.09074 R13 2.08678 0.00003 0.00000 -0.00066 -0.00066 2.08612 R14 2.89875 0.00058 -0.00062 0.00286 0.00226 2.90101 R15 2.09007 0.00025 -0.00060 0.00084 0.00024 2.09031 R16 2.09170 -0.00065 0.00103 -0.00352 -0.00249 2.08920 A1 1.84829 0.00007 -0.00046 0.00078 0.00017 1.84847 A2 1.89560 0.00007 0.00022 -0.00144 -0.00091 1.89469 A3 1.91868 -0.00015 0.00112 -0.00490 -0.00362 1.91506 A4 1.92753 0.00018 -0.00189 -0.00026 -0.00181 1.92573 A5 1.92162 -0.00011 0.00027 -0.00489 -0.00422 1.91739 A6 1.94925 -0.00005 0.00071 0.01016 0.00983 1.95909 A7 2.01069 0.00001 -0.00167 -0.00203 -0.00317 2.00751 A8 2.14443 0.00038 0.00139 0.00661 0.00689 2.15132 A9 2.12797 -0.00040 0.00027 -0.00466 -0.00385 2.12412 A10 2.12308 -0.00018 0.00036 -0.00001 0.00109 2.12417 A11 2.15948 -0.00007 -0.00148 -0.00194 -0.00497 2.15451 A12 2.00052 0.00025 0.00113 0.00177 0.00364 2.00415 A13 1.91377 0.00000 0.00192 0.00574 0.00833 1.92210 A14 1.89582 -0.00012 0.00005 -0.00160 -0.00096 1.89486 A15 1.97295 0.00015 -0.00328 -0.00966 -0.01505 1.95790 A16 1.84954 -0.00004 0.00006 0.00326 0.00303 1.85257 A17 1.91071 -0.00003 0.00191 0.00050 0.00322 1.91393 A18 1.91694 0.00002 -0.00043 0.00262 0.00251 1.91945 A19 1.91464 -0.00024 0.00095 -0.00583 -0.00480 1.90985 A20 1.92444 -0.00001 0.00071 -0.00175 -0.00050 1.92394 A21 1.92257 0.00025 -0.00239 0.00712 0.00366 1.92623 A22 1.85873 0.00001 0.00000 0.00043 0.00025 1.85898 A23 1.91483 -0.00006 0.00118 -0.00231 -0.00080 1.91403 A24 1.92763 0.00005 -0.00033 0.00198 0.00197 1.92960 A25 1.93906 -0.00034 -0.00343 -0.00533 -0.01047 1.92858 A26 1.91595 -0.00010 0.00116 -0.00536 -0.00397 1.91198 A27 1.91573 0.00032 0.00087 0.00421 0.00583 1.92156 A28 1.91535 0.00003 0.00192 -0.00413 -0.00176 1.91359 A29 1.92044 0.00022 -0.00060 0.00796 0.00787 1.92832 A30 1.85550 -0.00011 0.00028 0.00301 0.00302 1.85852 D1 1.36897 0.00003 -0.01346 -0.05936 -0.07282 1.29615 D2 -1.75813 -0.00003 -0.01093 -0.05364 -0.06451 -1.82264 D3 -0.65073 -0.00019 -0.01198 -0.05933 -0.07150 -0.72224 D4 2.50535 -0.00026 -0.00945 -0.05361 -0.06319 2.44216 D5 -2.79539 -0.00014 -0.01147 -0.05998 -0.07168 -2.86706 D6 0.36069 -0.00020 -0.00894 -0.05426 -0.06336 0.29733 D7 -2.92355 0.00018 0.00571 0.05754 0.06300 -2.86055 D8 -0.88183 0.00003 0.00668 0.05355 0.06016 -0.82167 D9 1.25010 0.00025 0.00514 0.05962 0.06475 1.31485 D10 -0.89379 0.00011 0.00596 0.05275 0.05865 -0.83514 D11 1.14793 -0.00003 0.00694 0.04876 0.05581 1.20374 D12 -3.00333 0.00019 0.00540 0.05483 0.06040 -2.94293 D13 1.25423 0.00023 0.00423 0.05600 0.06014 1.31438 D14 -2.98723 0.00008 0.00520 0.05201 0.05731 -2.92993 D15 -0.85531 0.00030 0.00366 0.05808 0.06190 -0.79341 D16 3.13189 0.00011 -0.00292 -0.00095 -0.00414 3.12775 D17 -0.02678 -0.00001 -0.00263 -0.01408 -0.01697 -0.04375 D18 0.00574 0.00004 -0.00023 0.00512 0.00470 0.01044 D19 3.13026 -0.00009 0.00006 -0.00801 -0.00813 3.12213 D20 2.33913 0.00024 0.02085 0.07452 0.09504 2.43417 D21 -1.93028 0.00013 0.02198 0.08062 0.10268 -1.82760 D22 0.20194 0.00017 0.01922 0.07638 0.09531 0.29724 D23 -0.81846 0.00012 0.02111 0.06221 0.08300 -0.73546 D24 1.19532 0.00001 0.02224 0.06831 0.09063 1.28595 D25 -2.95565 0.00005 0.01948 0.06407 0.08326 -2.87238 D26 -0.70565 0.00020 -0.02342 -0.06560 -0.08886 -0.79450 D27 1.41608 -0.00006 -0.02246 -0.07792 -0.10047 1.31560 D28 -2.83363 -0.00006 -0.02096 -0.07495 -0.09575 -2.92938 D29 -2.84454 0.00012 -0.02506 -0.06668 -0.09152 -2.93606 D30 -0.72282 -0.00014 -0.02409 -0.07900 -0.10313 -0.82595 D31 1.31065 -0.00015 -0.02260 -0.07603 -0.09840 1.21225 D32 1.41470 0.00016 -0.02598 -0.07238 -0.09848 1.31622 D33 -2.74676 -0.00009 -0.02502 -0.08470 -0.11010 -2.85686 D34 -0.71328 -0.00010 -0.02352 -0.08173 -0.10537 -0.81865 D35 1.04640 -0.00039 0.01291 0.00265 0.01499 1.06139 D36 -1.07567 -0.00005 0.01238 0.01569 0.02791 -1.04776 D37 -3.11155 -0.00007 0.01126 0.00981 0.02066 -3.09089 D38 -1.06303 -0.00021 0.01248 0.00684 0.01913 -1.04390 D39 3.09808 0.00013 0.01194 0.01988 0.03205 3.13014 D40 1.06221 0.00011 0.01083 0.01401 0.02480 1.08701 D41 -3.10675 -0.00021 0.01197 0.00653 0.01814 -3.08861 D42 1.05436 0.00013 0.01143 0.01957 0.03106 1.08543 D43 -0.98151 0.00011 0.01032 0.01370 0.02381 -0.95770 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.194046 0.001800 NO RMS Displacement 0.052701 0.001200 NO Predicted change in Energy=-1.106665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515575 0.022048 0.161919 2 1 0 1.859263 -0.117045 1.208727 3 1 0 2.433594 0.121526 -0.448096 4 6 0 0.701843 1.281951 0.089502 5 1 0 1.276598 2.204212 0.136841 6 6 0 -0.631460 1.289197 0.000739 7 1 0 -1.197361 2.218578 -0.037547 8 6 0 -1.460461 0.042884 -0.091128 9 1 0 -2.373259 0.145419 0.529019 10 1 0 -1.810199 -0.072684 -1.138535 11 6 0 0.719375 -1.211434 -0.290646 12 1 0 0.629381 -1.207074 -1.393343 13 1 0 1.261907 -2.135067 -0.023786 14 6 0 -0.679396 -1.206000 0.341885 15 1 0 -0.589030 -1.222296 1.444210 16 1 0 -1.235407 -2.118786 0.059158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110530 0.000000 3 H 1.106695 1.769699 0.000000 4 C 1.501585 2.132949 2.152802 0.000000 5 H 2.195354 2.622341 2.453237 1.087727 0.000000 6 C 2.498281 3.104908 3.310509 1.336275 2.120487 7 H 3.496363 4.043673 4.213077 2.121413 2.480140 8 C 2.986847 3.568721 3.911173 2.498694 3.494968 9 H 3.908071 4.294780 4.905218 3.307739 4.208788 10 H 3.572244 4.356209 4.303976 3.107003 4.042173 11 C 1.536303 2.178337 2.177181 2.522258 3.487102 12 H 2.171386 3.077587 2.431841 2.898159 3.794368 13 H 2.179903 2.438921 2.577809 3.464465 4.342276 14 C 2.521584 2.895173 3.475213 2.856820 3.936687 15 H 2.760801 2.696511 3.810897 3.126154 4.114699 16 H 3.487353 3.860759 4.328727 3.913933 5.000452 6 7 8 9 10 6 C 0.000000 7 H 1.088788 0.000000 8 C 1.499659 2.192199 0.000000 9 H 2.149691 2.449841 1.108286 0.000000 10 H 2.131218 2.614886 1.110285 1.773511 0.000000 11 C 2.857065 3.937375 2.522857 3.475239 2.900761 12 H 3.124829 4.112209 2.761449 3.813209 2.702466 13 H 3.912931 5.000242 3.487018 4.326736 3.864444 14 C 2.518867 3.484249 1.535341 2.174977 2.180542 15 H 2.897069 3.795430 2.171943 2.427281 3.079518 16 H 3.461577 4.338609 2.178543 2.577227 2.439546 11 12 13 14 15 11 C 0.000000 12 H 1.106372 0.000000 13 H 1.103926 1.771143 0.000000 14 C 1.535150 2.173457 2.183012 0.000000 15 H 2.172963 3.088117 2.532613 1.106143 0.000000 16 H 2.183306 2.533459 2.498744 1.105559 1.771967 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 1.488558 0.058696 0.118239 2 1 0 1.839575 -0.068460 1.164133 3 1 0 2.402011 0.163788 -0.497662 4 6 0 0.660274 1.308777 0.040772 5 1 0 1.224838 2.237778 0.077839 6 6 0 -0.673497 1.300350 -0.040558 7 1 0 -1.250053 2.222988 -0.082763 8 6 0 -1.488876 0.044126 -0.118250 9 1 0 -2.399332 0.141165 0.506211 10 1 0 -1.843072 -0.083428 -1.162763 11 6 0 0.703839 -1.187106 -0.320416 12 1 0 0.607708 -1.192249 -1.422592 13 1 0 1.258226 -2.102500 -0.049561 14 6 0 -0.691387 -1.192528 0.319897 15 1 0 -0.594751 -1.199319 1.421790 16 1 0 -1.238616 -2.113656 0.047275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7262514 4.5480334 2.5560406 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 146.5535210452 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 0.003643 -0.000086 -0.022203 Ang= 2.58 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) = -0.612781343602E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 0.000197597 0.000505918 0.000307964 2 1 0.000202455 0.000147280 0.000099373 3 1 0.000172270 0.000232798 -0.000352146 4 6 0.001158589 -0.000296080 0.000681758 5 1 0.000247549 0.000232053 0.000059956 6 6 -0.000904033 0.001474722 -0.001181313 7 1 0.000154078 0.000103548 0.000166813 8 6 -0.000941535 0.000222041 0.000820940 9 1 -0.000030650 0.000077996 -0.000325288 10 1 -0.000269053 -0.000115381 0.000011921 11 6 -0.000294179 -0.000085381 0.000322102 12 1 -0.000014422 -0.000467312 -0.000387140 13 1 -0.000078518 -0.000198690 0.000108143 14 6 -0.000016830 -0.001715079 -0.000915803 15 1 -0.000053791 -0.000357169 0.000439931 16 1 0.000470472 0.000238735 0.000142790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715079 RMS 0.000539457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001561639 RMS 0.000345156 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -8.62D-05 DEPred=-1.11D-04 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 3.6635D+00 1.3633D+00 Trust test= 7.79D-01 RLast= 4.54D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 0 1 1 0 -1 1 1 1 -1 -1 1 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00114 0.00288 0.00769 0.01483 0.01732 Eigenvalues --- 0.02917 0.03377 0.03797 0.04193 0.05202 Eigenvalues --- 0.05380 0.05727 0.05796 0.07275 0.08379 Eigenvalues --- 0.09152 0.09244 0.09452 0.09728 0.11759 Eigenvalues --- 0.12357 0.15871 0.16073 0.17263 0.19049 Eigenvalues --- 0.21580 0.26546 0.28136 0.29635 0.31689 Eigenvalues --- 0.31994 0.32218 0.32878 0.32946 0.33014 Eigenvalues --- 0.33149 0.33518 0.35131 0.35459 0.39362 Eigenvalues --- 0.47727 0.63025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-2.48905721D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75853 0.24322 -0.00175 Iteration 1 RMS(Cart)= 0.01789055 RMS(Int)= 0.00018827 Iteration 2 RMS(Cart)= 0.00021162 RMS(Int)= 0.00005732 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09860 0.00014 -0.00014 -0.00028 -0.00042 2.09818 R2 2.09135 0.00036 -0.00006 0.00343 0.00338 2.09473 R3 2.83758 0.00008 -0.00053 -0.00216 -0.00270 2.83488 R4 2.90319 0.00117 0.00070 0.00076 0.00143 2.90462 R5 2.05551 0.00033 0.00008 0.00200 0.00208 2.05758 R6 2.52519 0.00142 0.00078 0.00123 0.00205 2.52724 R7 2.05751 0.00000 0.00052 -0.00028 0.00023 2.05774 R8 2.83395 0.00148 0.00068 0.00357 0.00430 2.83824 R9 2.09436 -0.00015 0.00111 -0.00115 -0.00004 2.09431 R10 2.09814 0.00009 -0.00026 0.00065 0.00039 2.09853 R11 2.90137 0.00156 0.00065 0.00382 0.00450 2.90587 R12 2.09074 0.00039 0.00013 0.00162 0.00176 2.09250 R13 2.08612 0.00015 0.00016 0.00092 0.00108 2.08720 R14 2.90101 0.00010 -0.00055 0.00130 0.00068 2.90169 R15 2.09031 0.00044 -0.00007 0.00208 0.00201 2.09232 R16 2.08920 -0.00047 0.00061 -0.00215 -0.00153 2.08767 A1 1.84847 0.00002 -0.00005 -0.00058 -0.00061 1.84786 A2 1.89469 -0.00011 0.00022 0.00027 0.00040 1.89509 A3 1.91506 0.00004 0.00089 0.00332 0.00419 1.91926 A4 1.92573 -0.00024 0.00041 -0.00793 -0.00751 1.91821 A5 1.91739 0.00006 0.00102 -0.00417 -0.00318 1.91421 A6 1.95909 0.00022 -0.00237 0.00865 0.00636 1.96545 A7 2.00751 -0.00015 0.00075 -0.00416 -0.00349 2.00402 A8 2.15132 0.00011 -0.00165 0.00520 0.00371 2.15503 A9 2.12412 0.00004 0.00093 -0.00108 -0.00022 2.12390 A10 2.12417 -0.00001 -0.00026 -0.00084 -0.00123 2.12294 A11 2.15451 -0.00038 0.00118 -0.00303 -0.00165 2.15286 A12 2.00415 0.00040 -0.00086 0.00413 0.00314 2.00729 A13 1.92210 0.00001 -0.00199 0.00173 -0.00035 1.92175 A14 1.89486 -0.00003 0.00023 -0.00148 -0.00132 1.89354 A15 1.95790 0.00011 0.00359 0.00299 0.00682 1.96472 A16 1.85257 -0.00015 -0.00073 -0.00349 -0.00419 1.84838 A17 1.91393 0.00019 -0.00075 0.00477 0.00389 1.91782 A18 1.91945 -0.00015 -0.00061 -0.00498 -0.00561 1.91384 A19 1.90985 0.00005 0.00117 -0.00030 0.00089 1.91074 A20 1.92394 0.00009 0.00013 -0.00128 -0.00116 1.92278 A21 1.92623 0.00022 -0.00091 0.01184 0.01090 1.93713 A22 1.85898 -0.00006 -0.00006 -0.00301 -0.00308 1.85589 A23 1.91403 -0.00009 0.00021 -0.00040 -0.00026 1.91377 A24 1.92960 -0.00022 -0.00048 -0.00738 -0.00782 1.92178 A25 1.92858 -0.00007 0.00249 0.00657 0.00911 1.93769 A26 1.91198 0.00000 0.00097 -0.00257 -0.00156 1.91041 A27 1.92156 0.00031 -0.00140 0.00371 0.00227 1.92383 A28 1.91359 -0.00004 0.00045 -0.00119 -0.00078 1.91281 A29 1.92832 -0.00009 -0.00191 -0.00565 -0.00758 1.92074 A30 1.85852 -0.00012 -0.00073 -0.00120 -0.00193 1.85659 D1 1.29615 -0.00016 0.01741 -0.04356 -0.02613 1.27002 D2 -1.82264 -0.00026 0.01544 -0.04187 -0.02641 -1.84905 D3 -0.72224 0.00001 0.01711 -0.03866 -0.02152 -0.74376 D4 2.44216 -0.00009 0.01514 -0.03697 -0.02180 2.42036 D5 -2.86706 -0.00004 0.01716 -0.03363 -0.01643 -2.88349 D6 0.29733 -0.00015 0.01519 -0.03193 -0.01670 0.28063 D7 -2.86055 0.00003 -0.01514 0.05665 0.04155 -2.81900 D8 -0.82167 0.00003 -0.01444 0.05207 0.03766 -0.78401 D9 1.31485 -0.00003 -0.01557 0.04987 0.03434 1.34919 D10 -0.83514 0.00011 -0.01409 0.05547 0.04140 -0.79375 D11 1.20374 0.00012 -0.01339 0.05089 0.03751 1.24124 D12 -2.94293 0.00006 -0.01452 0.04869 0.03418 -2.90875 D13 1.31438 0.00000 -0.01447 0.04829 0.03385 1.34823 D14 -2.92993 0.00000 -0.01377 0.04372 0.02996 -2.89996 D15 -0.79341 -0.00006 -0.01490 0.04151 0.02664 -0.76677 D16 3.12775 -0.00002 0.00096 -0.00421 -0.00321 3.12455 D17 -0.04375 0.00014 0.00406 0.00727 0.01135 -0.03240 D18 0.01044 -0.00013 -0.00114 -0.00237 -0.00346 0.00698 D19 3.12213 0.00003 0.00196 0.00910 0.01110 3.13322 D20 2.43417 0.00006 -0.02269 0.01560 -0.00705 2.42712 D21 -1.82760 -0.00012 -0.02452 0.01152 -0.01300 -1.84060 D22 0.29724 -0.00026 -0.02277 0.00617 -0.01658 0.28067 D23 -0.73546 0.00021 -0.01977 0.02629 0.00657 -0.72889 D24 1.28595 0.00002 -0.02160 0.02221 0.00061 1.28657 D25 -2.87238 -0.00012 -0.01986 0.01686 -0.00296 -2.87535 D26 -0.79450 0.00024 0.02116 0.00623 0.02744 -0.76707 D27 1.31560 0.00015 0.02398 0.00726 0.03128 1.34688 D28 -2.92938 0.00019 0.02285 0.00646 0.02933 -2.90005 D29 -2.93606 0.00002 0.02178 -0.00144 0.02033 -2.91573 D30 -0.82595 -0.00007 0.02460 -0.00041 0.02418 -0.80178 D31 1.21225 -0.00003 0.02348 -0.00121 0.02223 1.23448 D32 1.31622 0.00018 0.02345 0.00290 0.02639 1.34261 D33 -2.85686 0.00009 0.02627 0.00393 0.03023 -2.82662 D34 -0.81865 0.00013 0.02515 0.00312 0.02829 -0.79036 D35 1.06139 -0.00023 -0.00346 -0.03132 -0.03468 1.02670 D36 -1.04776 -0.00016 -0.00658 -0.03155 -0.03807 -1.08584 D37 -3.09089 0.00006 -0.00485 -0.02602 -0.03082 -3.12171 D38 -1.04390 -0.00037 -0.00446 -0.03821 -0.04261 -1.08651 D39 3.13014 -0.00030 -0.00759 -0.03843 -0.04601 3.08413 D40 1.08701 -0.00009 -0.00585 -0.03290 -0.03875 1.04826 D41 -3.08861 -0.00011 -0.00423 -0.02991 -0.03410 -3.12270 D42 1.08543 -0.00004 -0.00736 -0.03013 -0.03749 1.04794 D43 -0.95770 0.00018 -0.00562 -0.02460 -0.03023 -0.98793 Item Value Threshold Converged? Maximum Force 0.001562 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.072258 0.001800 NO RMS Displacement 0.017865 0.001200 NO Predicted change in Energy=-7.254647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516867 0.026662 0.156861 2 1 0 1.882561 -0.103134 1.197151 3 1 0 2.423442 0.130380 -0.472500 4 6 0 0.702066 1.284480 0.090043 5 1 0 1.279155 2.206279 0.142934 6 6 0 -0.632186 1.295115 -0.000448 7 1 0 -1.195144 2.226700 -0.031353 8 6 0 -1.463940 0.047449 -0.086005 9 1 0 -2.373650 0.152435 0.538216 10 1 0 -1.823101 -0.065468 -1.130728 11 6 0 0.723365 -1.215372 -0.279319 12 1 0 0.649769 -1.237335 -1.383954 13 1 0 1.261912 -2.133840 0.014451 14 6 0 -0.685176 -1.210862 0.332052 15 1 0 -0.610899 -1.248824 1.436112 16 1 0 -1.234080 -2.119235 0.025407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110308 0.000000 3 H 1.108482 1.770542 0.000000 4 C 1.500156 2.131837 2.147448 0.000000 5 H 2.192585 2.609379 2.448981 1.088826 0.000000 6 C 2.500430 3.116617 3.303983 1.337360 2.122264 7 H 3.497227 4.050879 4.205156 2.121774 2.480514 8 C 2.990756 3.587231 3.907428 2.500564 3.498218 9 H 3.911185 4.314492 4.902461 3.307932 4.209217 10 H 3.580748 4.376342 4.301714 3.112733 4.050560 11 C 1.537058 2.181920 2.176839 2.527082 3.492119 12 H 2.173398 3.077058 2.418120 2.921463 3.819160 13 H 2.180149 2.430586 2.590939 3.464686 4.342054 14 C 2.532025 2.927240 3.479905 2.865265 3.946038 15 H 2.791189 2.754460 3.840863 3.154903 4.145160 16 H 3.491399 3.892441 4.322747 3.916391 5.004022 6 7 8 9 10 6 C 0.000000 7 H 1.088911 0.000000 8 C 1.501933 2.196446 0.000000 9 H 2.151411 2.452725 1.108263 0.000000 10 H 2.132368 2.618585 1.110493 1.770865 0.000000 11 C 2.866677 3.948421 2.533060 3.482924 2.920902 12 H 3.157657 4.151237 2.793404 3.842819 2.748178 13 H 3.917341 5.005350 3.492618 4.326510 3.886760 14 C 2.528495 3.494133 1.537722 2.179914 2.178652 15 H 2.921607 3.817600 2.173670 2.424260 3.075457 16 H 3.467093 4.346481 2.181690 2.592697 2.429312 11 12 13 14 15 11 C 0.000000 12 H 1.107301 0.000000 13 H 1.104498 1.770304 0.000000 14 C 1.535508 2.174271 2.178052 0.000000 15 H 2.173496 3.089043 2.512328 1.107207 0.000000 16 H 2.177480 2.512555 2.496058 1.104748 1.770892 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 1.490412 0.056621 0.114140 2 1 0 1.862069 -0.062373 1.153608 3 1 0 2.393147 0.162151 -0.520419 4 6 0 0.665963 1.307815 0.041563 5 1 0 1.236425 2.234244 0.084505 6 6 0 -0.668753 1.307869 -0.042501 7 1 0 -1.238769 2.234992 -0.077869 8 6 0 -1.491602 0.053452 -0.114343 9 1 0 -2.399050 0.156551 0.513474 10 1 0 -1.854943 -0.070239 -1.156398 11 6 0 0.704081 -1.194607 -0.308542 12 1 0 0.625329 -1.225701 -1.412602 13 1 0 1.250855 -2.106751 -0.010302 14 6 0 -0.701493 -1.195771 0.309636 15 1 0 -0.621616 -1.224598 1.413582 16 1 0 -1.245094 -2.110540 0.012710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7062074 4.5383889 2.5406912 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 146.3998767355 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000132 0.000483 0.001973 Ang= 0.23 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) = -0.617170878752E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.000411044 -0.000190564 -0.000468437 2 1 -0.000116831 -0.000179516 0.000076654 3 1 -0.000083599 -0.000186430 0.000096552 4 6 -0.000805039 0.000366171 0.000502801 5 1 -0.000196578 -0.000006754 -0.000142075 6 6 0.000194497 -0.000578050 0.000235586 7 1 0.000061578 -0.000342438 -0.000177290 8 6 0.000527869 0.000197068 -0.000409586 9 1 0.000481113 -0.000144821 -0.000014265 10 1 -0.000142052 0.000086524 -0.000072182 11 6 -0.000515856 0.000329106 0.000106427 12 1 -0.000135599 0.000012199 0.000167358 13 1 0.000224686 -0.000016624 0.000004185 14 6 0.000330928 0.000477532 0.000140556 15 1 0.000054164 -0.000029634 -0.000108915 16 1 -0.000290325 0.000206233 0.000062633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805039 RMS 0.000287188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942135 RMS 0.000206789 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 Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -4.39D-05 DEPred=-7.25D-05 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 3.6635D+00 5.5938D-01 Trust test= 6.05D-01 RLast= 1.86D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 0 1 1 0 -1 1 1 1 -1 -1 1 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00113 0.00309 0.00759 0.01503 0.01724 Eigenvalues --- 0.02901 0.03366 0.04032 0.04140 0.05192 Eigenvalues --- 0.05365 0.05703 0.05773 0.07549 0.08474 Eigenvalues --- 0.09306 0.09404 0.09539 0.09768 0.11859 Eigenvalues --- 0.12431 0.15987 0.16064 0.17361 0.19281 Eigenvalues --- 0.21572 0.27101 0.28529 0.29922 0.31760 Eigenvalues --- 0.32002 0.32405 0.32881 0.32973 0.33015 Eigenvalues --- 0.33329 0.33496 0.35088 0.35405 0.39528 Eigenvalues --- 0.47949 0.64401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-7.90430789D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71677 0.27683 -0.04822 0.05461 Iteration 1 RMS(Cart)= 0.00501229 RMS(Int)= 0.00010477 Iteration 2 RMS(Cart)= 0.00001617 RMS(Int)= 0.00010383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09818 0.00005 0.00052 -0.00017 0.00035 2.09853 R2 2.09473 -0.00014 -0.00120 0.00013 -0.00108 2.09365 R3 2.83488 0.00034 0.00087 0.00027 0.00106 2.83595 R4 2.90462 -0.00030 -0.00089 0.00105 0.00014 2.90476 R5 2.05758 -0.00012 -0.00072 0.00005 -0.00067 2.05691 R6 2.52724 -0.00075 -0.00103 0.00020 -0.00087 2.52638 R7 2.05774 -0.00032 -0.00001 -0.00074 -0.00074 2.05700 R8 2.83824 -0.00094 -0.00178 -0.00015 -0.00190 2.83634 R9 2.09431 -0.00042 -0.00029 -0.00067 -0.00096 2.09335 R10 2.09853 0.00011 0.00013 -0.00007 0.00006 2.09859 R11 2.90587 -0.00068 -0.00132 0.00015 -0.00109 2.90479 R12 2.09250 -0.00016 -0.00041 0.00011 -0.00030 2.09220 R13 2.08720 0.00012 -0.00030 0.00036 0.00006 2.08725 R14 2.90169 -0.00047 0.00004 -0.00091 -0.00086 2.90083 R15 2.09232 -0.00010 -0.00033 0.00017 -0.00016 2.09216 R16 2.08767 -0.00004 0.00004 -0.00043 -0.00038 2.08729 A1 1.84786 0.00002 0.00035 0.00040 0.00077 1.84863 A2 1.89509 0.00017 -0.00019 0.00046 0.00024 1.89534 A3 1.91926 -0.00014 -0.00161 -0.00041 -0.00205 1.91720 A4 1.91821 0.00018 0.00289 -0.00028 0.00253 1.92075 A5 1.91421 0.00002 0.00082 -0.00004 0.00071 1.91492 A6 1.96545 -0.00023 -0.00215 -0.00010 -0.00205 1.96339 A7 2.00402 0.00025 0.00167 0.00004 0.00161 2.00563 A8 2.15503 -0.00015 -0.00165 0.00036 -0.00108 2.15395 A9 2.12390 -0.00010 -0.00002 -0.00030 -0.00043 2.12348 A10 2.12294 0.00003 0.00020 0.00013 0.00018 2.12312 A11 2.15286 0.00023 0.00108 -0.00026 0.00115 2.15401 A12 2.00729 -0.00026 -0.00136 0.00016 -0.00135 2.00594 A13 1.92175 -0.00009 -0.00072 -0.00062 -0.00148 1.92027 A14 1.89354 0.00005 0.00036 0.00133 0.00157 1.89511 A15 1.96472 0.00009 -0.00053 -0.00005 -0.00013 1.96460 A16 1.84838 0.00005 0.00114 -0.00038 0.00083 1.84921 A17 1.91782 -0.00020 -0.00188 -0.00122 -0.00328 1.91453 A18 1.91384 0.00011 0.00175 0.00096 0.00264 1.91648 A19 1.91074 0.00009 -0.00060 0.00110 0.00047 1.91121 A20 1.92278 -0.00015 0.00005 -0.00056 -0.00062 1.92216 A21 1.93713 0.00003 -0.00217 0.00041 -0.00153 1.93560 A22 1.85589 0.00002 0.00087 -0.00028 0.00063 1.85653 A23 1.91377 -0.00011 -0.00039 -0.00042 -0.00085 1.91291 A24 1.92178 0.00013 0.00233 -0.00027 0.00198 1.92376 A25 1.93769 -0.00009 -0.00116 -0.00104 -0.00178 1.93591 A26 1.91041 0.00013 0.00001 0.00082 0.00075 1.91116 A27 1.92383 -0.00024 -0.00103 -0.00062 -0.00181 1.92202 A28 1.91281 0.00001 -0.00053 0.00058 -0.00007 1.91274 A29 1.92074 0.00022 0.00233 0.00054 0.00275 1.92348 A30 1.85659 -0.00002 0.00042 -0.00023 0.00026 1.85685 D1 1.27002 0.00018 0.01320 -0.00237 0.01083 1.28085 D2 -1.84905 0.00005 0.01222 -0.00716 0.00503 -1.84402 D3 -0.74376 -0.00003 0.01130 -0.00295 0.00838 -0.73538 D4 2.42036 -0.00017 0.01032 -0.00775 0.00259 2.42295 D5 -2.88349 -0.00003 0.00966 -0.00263 0.00706 -2.87643 D6 0.28063 -0.00016 0.00868 -0.00743 0.00126 0.28189 D7 -2.81900 -0.00005 -0.01443 0.00348 -0.01092 -2.82991 D8 -0.78401 -0.00006 -0.01370 0.00346 -0.01023 -0.79424 D9 1.34919 0.00002 -0.01217 0.00302 -0.00918 1.34001 D10 -0.79375 -0.00010 -0.01446 0.00370 -0.01075 -0.80450 D11 1.24124 -0.00011 -0.01373 0.00369 -0.01006 1.23118 D12 -2.90875 -0.00003 -0.01220 0.00324 -0.00901 -2.91776 D13 1.34823 -0.00001 -0.01165 0.00324 -0.00840 1.33983 D14 -2.89996 -0.00002 -0.01091 0.00323 -0.00771 -2.90767 D15 -0.76677 0.00006 -0.00939 0.00278 -0.00666 -0.77343 D16 3.12455 0.00011 0.00209 0.00422 0.00637 3.13091 D17 -0.03240 0.00008 -0.00206 0.00677 0.00476 -0.02763 D18 0.00698 -0.00004 0.00104 -0.00090 0.00017 0.00715 D19 3.13322 -0.00007 -0.00311 0.00165 -0.00143 3.13179 D20 2.42712 -0.00016 -0.00687 -0.00359 -0.01039 2.41673 D21 -1.84060 -0.00012 -0.00568 -0.00363 -0.00932 -1.84993 D22 0.28067 0.00011 -0.00353 -0.00152 -0.00498 0.27569 D23 -0.72889 -0.00019 -0.01075 -0.00119 -0.01188 -0.74077 D24 1.28657 -0.00015 -0.00956 -0.00123 -0.01082 1.27575 D25 -2.87535 0.00008 -0.00741 0.00088 -0.00647 -2.88182 D26 -0.76707 -0.00020 0.00208 -0.00242 -0.00037 -0.76744 D27 1.34688 -0.00017 0.00068 -0.00182 -0.00111 1.34577 D28 -2.90005 -0.00026 0.00061 -0.00197 -0.00141 -2.90145 D29 -2.91573 0.00001 0.00475 -0.00069 0.00402 -2.91171 D30 -0.80178 0.00004 0.00336 -0.00009 0.00328 -0.79849 D31 1.23448 -0.00005 0.00328 -0.00024 0.00299 1.23747 D32 1.34261 0.00000 0.00345 -0.00009 0.00339 1.34600 D33 -2.82662 0.00003 0.00205 0.00051 0.00265 -2.82397 D34 -0.79036 -0.00006 0.00198 0.00036 0.00235 -0.78801 D35 1.02670 0.00015 0.00461 0.00161 0.00633 1.03303 D36 -1.08584 0.00005 0.00570 0.00087 0.00659 -1.07925 D37 -3.12171 -0.00006 0.00413 0.00050 0.00471 -3.11699 D38 -1.08651 0.00010 0.00700 0.00026 0.00729 -1.07922 D39 3.08413 0.00000 0.00809 -0.00049 0.00755 3.09168 D40 1.04826 -0.00011 0.00653 -0.00086 0.00568 1.05394 D41 -3.12270 0.00007 0.00480 0.00100 0.00587 -3.11684 D42 1.04794 -0.00004 0.00589 0.00025 0.00613 1.05407 D43 -0.98793 -0.00014 0.00432 -0.00012 0.00425 -0.98368 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.018834 0.001800 NO RMS Displacement 0.005014 0.001200 NO Predicted change in Energy=-1.174582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517084 0.026023 0.159633 2 1 0 1.875497 -0.107387 1.202195 3 1 0 2.427191 0.128465 -0.463808 4 6 0 0.702145 1.284328 0.091092 5 1 0 1.277878 2.206754 0.140397 6 6 0 -0.631386 1.293531 -0.003327 7 1 0 -1.194829 2.224101 -0.041320 8 6 0 -1.462794 0.046654 -0.086055 9 1 0 -2.368046 0.151911 0.543673 10 1 0 -1.827819 -0.066747 -1.128725 11 6 0 0.722889 -1.213772 -0.281882 12 1 0 0.645690 -1.229349 -1.386219 13 1 0 1.262989 -2.133401 0.005445 14 6 0 -0.683764 -1.210557 0.332695 15 1 0 -0.606704 -1.247033 1.436529 16 1 0 -1.235060 -2.118090 0.028597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110493 0.000000 3 H 1.107912 1.770751 0.000000 4 C 1.500718 2.132645 2.149353 0.000000 5 H 2.193895 2.615304 2.450565 1.088470 0.000000 6 C 2.499811 3.114533 3.305195 1.336901 2.121301 7 H 3.496627 4.050811 4.205855 2.121136 2.479436 8 C 2.990060 3.581550 3.909140 2.500036 3.496941 9 H 3.906094 4.302156 4.899987 3.303525 4.204495 10 H 3.585644 4.376001 4.311071 3.116741 4.052756 11 C 1.537131 2.180614 2.177003 2.525875 3.490892 12 H 2.173693 3.077517 2.422447 2.916198 3.812744 13 H 2.179781 2.431482 2.586813 3.464499 4.342277 14 C 2.530378 2.919389 3.479287 2.864187 3.945001 15 H 2.785967 2.741355 3.835075 3.151361 4.142493 16 H 3.491230 3.885334 4.324530 3.915753 5.003162 6 7 8 9 10 6 C 0.000000 7 H 1.088518 0.000000 8 C 1.500929 2.194329 0.000000 9 H 2.149069 2.452066 1.107754 0.000000 10 H 2.132681 2.613639 1.110524 1.771037 0.000000 11 C 2.863254 3.943917 2.530659 3.478579 2.922144 12 H 3.147736 4.137944 2.786453 3.836010 2.745214 13 H 3.915686 5.003087 3.491548 4.323975 3.887222 14 C 2.527076 3.492557 1.537147 2.176612 2.180118 15 H 2.920319 3.818206 2.173656 2.420034 3.076480 16 H 3.464766 4.342940 2.179708 2.588796 2.428738 11 12 13 14 15 11 C 0.000000 12 H 1.107142 0.000000 13 H 1.104527 1.770620 0.000000 14 C 1.535053 2.173124 2.179124 0.000000 15 H 2.172984 3.088157 2.515831 1.107122 0.000000 16 H 2.178934 2.515708 2.498204 1.104545 1.770832 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 1.490563 0.051538 0.115803 2 1 0 1.855474 -0.072708 1.157243 3 1 0 2.396656 0.153395 -0.513553 4 6 0 0.669725 1.305750 0.042780 5 1 0 1.241668 2.231008 0.082094 6 6 0 -0.664348 1.308458 -0.044086 7 1 0 -1.232083 2.236264 -0.085619 8 6 0 -1.490724 0.057403 -0.113005 9 1 0 -2.392839 0.163304 0.521101 10 1 0 -1.861163 -0.065182 -1.152722 11 6 0 0.699331 -1.194889 -0.312151 12 1 0 0.615930 -1.218850 -1.415887 13 1 0 1.245091 -2.110038 -0.021241 14 6 0 -0.703810 -1.193319 0.310409 15 1 0 -0.620323 -1.221412 1.414022 16 1 0 -1.252830 -2.105436 0.016065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7106711 4.5406094 2.5439449 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 146.4357820651 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000249 -0.000276 0.001485 Ang= -0.18 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) = -0.618420273744E-02 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.000025570 -0.000080902 -0.000005608 2 1 -0.000014295 -0.000029632 0.000007439 3 1 -0.000032829 -0.000027100 -0.000012637 4 6 0.000045726 0.000043447 0.000062061 5 1 -0.000002637 0.000038779 0.000013715 6 6 -0.000054035 -0.000073877 0.000018807 7 1 -0.000025857 -0.000018564 -0.000042573 8 6 0.000069757 0.000018304 -0.000124492 9 1 -0.000058173 -0.000006896 0.000026495 10 1 -0.000016277 0.000010947 0.000005430 11 6 -0.000238882 0.000125825 0.000001243 12 1 -0.000015632 -0.000038750 0.000048385 13 1 0.000099572 -0.000037709 -0.000001170 14 6 0.000322897 0.000165292 0.000015182 15 1 0.000007675 -0.000057348 -0.000043081 16 1 -0.000112578 -0.000031816 0.000030804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322897 RMS 0.000078614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175292 RMS 0.000037013 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 23 24 25 26 DE= -1.25D-05 DEPred=-1.17D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 3.6635D+00 1.3805D-01 Trust test= 1.06D+00 RLast= 4.60D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 0 1 1 0 -1 1 1 1 -1 -1 1 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00309 0.00729 0.01498 0.01720 Eigenvalues --- 0.02904 0.03331 0.03945 0.04324 0.05191 Eigenvalues --- 0.05364 0.05695 0.05783 0.06984 0.08461 Eigenvalues --- 0.09272 0.09341 0.09521 0.09748 0.11668 Eigenvalues --- 0.12411 0.15936 0.16101 0.17443 0.19251 Eigenvalues --- 0.21586 0.27046 0.28588 0.30357 0.31736 Eigenvalues --- 0.31863 0.32222 0.32845 0.32937 0.33022 Eigenvalues --- 0.33467 0.34346 0.35081 0.35509 0.39661 Eigenvalues --- 0.47613 0.65991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.32986275D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22480 -0.20274 0.00058 0.00286 -0.02551 Iteration 1 RMS(Cart)= 0.00283163 RMS(Int)= 0.00005134 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00005119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09853 0.00001 -0.00011 0.00007 -0.00004 2.09849 R2 2.09365 -0.00002 -0.00005 -0.00006 -0.00010 2.09355 R3 2.83595 0.00005 0.00017 0.00009 0.00030 2.83625 R4 2.90476 -0.00007 0.00023 -0.00030 -0.00006 2.90470 R5 2.05691 0.00003 -0.00005 0.00014 0.00009 2.05700 R6 2.52638 0.00004 0.00000 0.00012 0.00013 2.52651 R7 2.05700 0.00000 -0.00023 0.00012 -0.00011 2.05689 R8 2.83634 -0.00008 -0.00012 -0.00004 -0.00018 2.83616 R9 2.09335 0.00006 -0.00016 0.00029 0.00013 2.09348 R10 2.09859 0.00000 -0.00007 0.00000 -0.00007 2.09851 R11 2.90479 -0.00001 -0.00017 0.00019 -0.00003 2.90476 R12 2.09220 -0.00005 -0.00008 -0.00011 -0.00019 2.09200 R13 2.08725 0.00008 0.00002 0.00023 0.00026 2.08751 R14 2.90083 -0.00018 -0.00024 -0.00035 -0.00059 2.90024 R15 2.09216 -0.00004 -0.00010 -0.00007 -0.00017 2.09199 R16 2.08729 0.00007 0.00001 0.00020 0.00021 2.08750 A1 1.84863 0.00002 0.00008 0.00020 0.00027 1.84890 A2 1.89534 0.00003 0.00008 0.00010 0.00020 1.89554 A3 1.91720 -0.00004 -0.00024 -0.00012 -0.00034 1.91686 A4 1.92075 0.00000 0.00001 -0.00009 -0.00004 1.92071 A5 1.91492 -0.00001 0.00004 -0.00035 -0.00027 1.91465 A6 1.96339 0.00001 0.00003 0.00027 0.00020 1.96359 A7 2.00563 0.00005 -0.00010 0.00016 0.00012 2.00575 A8 2.15395 -0.00006 0.00025 -0.00015 -0.00001 2.15394 A9 2.12348 0.00001 -0.00014 -0.00001 -0.00010 2.12338 A10 2.12312 0.00003 0.00010 0.00013 0.00032 2.12344 A11 2.15401 0.00001 -0.00016 0.00002 -0.00030 2.15371 A12 2.00594 -0.00004 0.00006 -0.00016 -0.00002 2.00592 A13 1.92027 -0.00001 0.00020 0.00015 0.00043 1.92069 A14 1.89511 0.00003 0.00031 -0.00004 0.00033 1.89544 A15 1.96460 -0.00002 -0.00083 -0.00013 -0.00118 1.96341 A16 1.84921 -0.00001 0.00017 -0.00020 -0.00006 1.84916 A17 1.91453 0.00001 -0.00023 0.00028 0.00014 1.91467 A18 1.91648 0.00001 0.00045 -0.00006 0.00042 1.91690 A19 1.91121 0.00004 0.00019 0.00030 0.00050 1.91172 A20 1.92216 -0.00005 -0.00004 -0.00049 -0.00048 1.92168 A21 1.93560 0.00000 -0.00046 -0.00006 -0.00063 1.93497 A22 1.85653 -0.00001 0.00008 -0.00028 -0.00021 1.85631 A23 1.91291 -0.00002 0.00000 -0.00002 0.00001 1.91292 A24 1.92376 0.00004 0.00026 0.00054 0.00083 1.92459 A25 1.93591 0.00002 -0.00107 0.00017 -0.00109 1.93482 A26 1.91116 0.00004 0.00026 0.00030 0.00060 1.91176 A27 1.92202 -0.00007 -0.00006 -0.00039 -0.00038 1.92165 A28 1.91274 -0.00001 0.00028 -0.00006 0.00028 1.91302 A29 1.92348 0.00004 0.00052 0.00047 0.00104 1.92453 A30 1.85685 -0.00002 0.00013 -0.00051 -0.00041 1.85644 D1 1.28085 0.00001 -0.00228 -0.00078 -0.00306 1.27779 D2 -1.84402 -0.00001 -0.00293 -0.00068 -0.00360 -1.84761 D3 -0.73538 -0.00002 -0.00243 -0.00103 -0.00347 -0.73885 D4 2.42295 -0.00004 -0.00308 -0.00092 -0.00401 2.41894 D5 -2.87643 -0.00001 -0.00252 -0.00069 -0.00323 -2.87966 D6 0.28189 -0.00003 -0.00317 -0.00059 -0.00377 0.27812 D7 -2.82991 0.00001 0.00094 0.00068 0.00160 -2.82831 D8 -0.79424 -0.00002 0.00113 0.00024 0.00136 -0.79287 D9 1.34001 0.00000 0.00111 0.00055 0.00166 1.34167 D10 -0.80450 0.00000 0.00093 0.00065 0.00157 -0.80292 D11 1.23118 -0.00003 0.00111 0.00021 0.00133 1.23251 D12 -2.91776 -0.00001 0.00109 0.00052 0.00163 -2.91612 D13 1.33983 -0.00001 0.00100 0.00046 0.00146 1.34129 D14 -2.90767 -0.00003 0.00119 0.00002 0.00122 -2.90646 D15 -0.77343 -0.00001 0.00117 0.00033 0.00152 -0.77191 D16 3.13091 0.00002 0.00073 0.00072 0.00141 3.13232 D17 -0.02763 0.00002 0.00045 0.00056 0.00098 -0.02665 D18 0.00715 0.00000 0.00003 0.00083 0.00084 0.00798 D19 3.13179 0.00000 -0.00025 0.00067 0.00040 3.13219 D20 2.41673 -0.00002 0.00352 0.00012 0.00360 2.42034 D21 -1.84993 -0.00002 0.00401 -0.00006 0.00396 -1.84597 D22 0.27569 -0.00001 0.00423 -0.00025 0.00394 0.27963 D23 -0.74077 -0.00002 0.00326 -0.00002 0.00320 -0.73757 D24 1.27575 -0.00002 0.00375 -0.00020 0.00355 1.27930 D25 -2.88182 -0.00001 0.00397 -0.00040 0.00354 -2.87828 D26 -0.76744 -0.00005 -0.00583 -0.00008 -0.00590 -0.77334 D27 1.34577 -0.00002 -0.00599 0.00014 -0.00586 1.33991 D28 -2.90145 -0.00006 -0.00572 -0.00053 -0.00622 -2.90768 D29 -2.91171 -0.00002 -0.00536 -0.00039 -0.00572 -2.91743 D30 -0.79849 0.00000 -0.00552 -0.00016 -0.00569 -0.80418 D31 1.23747 -0.00004 -0.00525 -0.00083 -0.00605 1.23142 D32 1.34600 -0.00002 -0.00569 -0.00027 -0.00597 1.34003 D33 -2.82397 0.00001 -0.00586 -0.00004 -0.00594 -2.82991 D34 -0.78801 -0.00003 -0.00558 -0.00071 -0.00630 -0.79431 D35 1.03303 0.00005 0.00339 -0.00003 0.00330 1.03634 D36 -1.07925 0.00000 0.00356 -0.00047 0.00308 -1.07617 D37 -3.11699 0.00001 0.00293 -0.00009 0.00280 -3.11419 D38 -1.07922 0.00002 0.00344 -0.00035 0.00307 -1.07615 D39 3.09168 -0.00004 0.00362 -0.00079 0.00285 3.09453 D40 1.05394 -0.00002 0.00299 -0.00041 0.00257 1.05651 D41 -3.11684 0.00002 0.00319 -0.00032 0.00284 -3.11400 D42 1.05407 -0.00004 0.00337 -0.00076 0.00262 1.05668 D43 -0.98368 -0.00002 0.00274 -0.00038 0.00234 -0.98134 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.010558 0.001800 NO RMS Displacement 0.002833 0.001200 NO Predicted change in Energy=-6.830919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517075 0.025674 0.158609 2 1 0 1.877913 -0.108993 1.200151 3 1 0 2.425514 0.128693 -0.467070 4 6 0 0.701843 1.284145 0.093195 5 1 0 1.277306 2.206647 0.145185 6 6 0 -0.631686 1.293339 -0.002253 7 1 0 -1.195477 2.223672 -0.039223 8 6 0 -1.462414 0.046337 -0.088127 9 1 0 -2.370259 0.150938 0.538086 10 1 0 -1.823324 -0.067650 -1.132124 11 6 0 0.722139 -1.213877 -0.282143 12 1 0 0.643364 -1.229754 -1.386264 13 1 0 1.262962 -2.133472 0.004450 14 6 0 -0.683341 -1.209590 0.334328 15 1 0 -0.604980 -1.242784 1.438084 16 1 0 -1.235673 -2.117895 0.034036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110473 0.000000 3 H 1.107857 1.770872 0.000000 4 C 1.500877 2.132916 2.149420 0.000000 5 H 2.194154 2.614550 2.451761 1.088518 0.000000 6 C 2.500005 3.116152 3.304380 1.336972 2.121349 7 H 3.496894 4.052542 4.205183 2.121336 2.479708 8 C 2.989759 3.583514 3.907219 2.499811 3.496776 9 H 3.907820 4.307303 4.900027 3.304527 4.205359 10 H 3.582312 4.374971 4.305051 3.115320 4.051895 11 C 1.537098 2.180316 2.176735 2.526144 3.491533 12 H 2.173960 3.077297 2.422056 2.917517 3.815242 13 H 2.179507 2.430305 2.586744 3.464511 4.342424 14 C 2.529542 2.919072 3.478249 2.862795 3.943423 15 H 2.783731 2.739863 3.833334 3.146726 4.136806 16 H 3.491135 3.884575 4.324644 3.915526 5.002907 6 7 8 9 10 6 C 0.000000 7 H 1.088460 0.000000 8 C 1.500833 2.194182 0.000000 9 H 2.149345 2.451454 1.107820 0.000000 10 H 2.132815 2.615106 1.110486 1.771022 0.000000 11 C 2.863095 3.943730 2.529437 3.478278 2.918164 12 H 3.147576 4.137875 2.783499 3.832930 2.738543 13 H 3.915708 5.003052 3.491105 4.324765 3.883887 14 C 2.525987 3.491291 1.537132 2.176751 2.180383 15 H 2.916712 3.814110 2.174016 2.422533 3.077543 16 H 3.464482 4.342371 2.179503 2.586301 2.430795 11 12 13 14 15 11 C 0.000000 12 H 1.107041 0.000000 13 H 1.104663 1.770506 0.000000 14 C 1.534740 2.172783 2.179558 0.000000 15 H 2.172846 3.087955 2.517506 1.107031 0.000000 16 H 2.179505 2.517304 2.498858 1.104656 1.770577 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 1.490495 0.055229 0.114243 2 1 0 1.858411 -0.068789 1.154630 3 1 0 2.394477 0.159744 -0.517611 4 6 0 0.666023 1.307401 0.043937 5 1 0 1.235253 2.234295 0.085355 6 6 0 -0.668077 1.306494 -0.043640 7 1 0 -1.238633 2.232532 -0.084457 8 6 0 -1.490469 0.053063 -0.114907 9 1 0 -2.395321 0.156164 0.515870 10 1 0 -1.856716 -0.071580 -1.155823 11 6 0 0.701748 -1.193264 -0.312156 12 1 0 0.616576 -1.218291 -1.415632 13 1 0 1.250733 -2.106782 -0.021674 14 6 0 -0.700067 -1.194039 0.312618 15 1 0 -0.614965 -1.218087 1.416112 16 1 0 -1.247731 -2.108508 0.022662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7117784 4.5413530 2.5451140 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 146.4451352676 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000167 -0.000098 -0.001324 Ang= 0.15 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) = -0.618495616479E-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 0.000001186 0.000026619 -0.000002644 2 1 0.000000166 0.000004850 0.000009705 3 1 -0.000000596 0.000011110 -0.000009851 4 6 0.000027427 0.000013074 0.000017469 5 1 -0.000004400 -0.000001861 0.000011387 6 6 0.000028316 -0.000001583 -0.000024612 7 1 -0.000008689 0.000017078 -0.000008668 8 6 -0.000001271 0.000003785 0.000016867 9 1 -0.000018738 0.000002541 0.000006894 10 1 -0.000013032 -0.000004279 0.000003458 11 6 -0.000074421 0.000005661 0.000026873 12 1 0.000008059 -0.000027377 -0.000004448 13 1 0.000021456 -0.000016998 -0.000003871 14 6 0.000068937 0.000016749 -0.000051732 15 1 -0.000008832 -0.000027736 0.000000952 16 1 -0.000025570 -0.000021631 0.000012221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074421 RMS 0.000021849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047386 RMS 0.000010975 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 23 24 25 26 27 DE= -7.53D-07 DEPred=-6.83D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.41D-02 DXMaxT set to 2.18D+00 ITU= 0 1 1 1 1 1 0 1 1 0 -1 1 1 1 -1 -1 1 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00314 0.00709 0.01499 0.01722 Eigenvalues --- 0.02869 0.03359 0.04006 0.04359 0.05119 Eigenvalues --- 0.05280 0.05588 0.05735 0.06672 0.08461 Eigenvalues --- 0.09265 0.09377 0.09512 0.09761 0.11507 Eigenvalues --- 0.12389 0.15884 0.16102 0.17476 0.19266 Eigenvalues --- 0.21442 0.26887 0.28584 0.30203 0.31417 Eigenvalues --- 0.31721 0.32223 0.32836 0.32945 0.33020 Eigenvalues --- 0.33538 0.34506 0.35073 0.36107 0.39598 Eigenvalues --- 0.47672 0.65539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.90212022D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08878 -0.02595 -0.02735 -0.04491 0.00942 Iteration 1 RMS(Cart)= 0.00070697 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09849 0.00001 0.00000 0.00002 0.00002 2.09851 R2 2.09355 0.00001 0.00004 0.00000 0.00004 2.09358 R3 2.83625 -0.00001 -0.00002 -0.00003 -0.00005 2.83620 R4 2.90470 0.00005 0.00008 0.00001 0.00009 2.90479 R5 2.05700 0.00000 0.00004 -0.00004 0.00000 2.05700 R6 2.52651 0.00000 0.00006 -0.00009 -0.00003 2.52648 R7 2.05689 0.00002 -0.00003 0.00007 0.00004 2.05693 R8 2.83616 0.00003 0.00004 -0.00003 0.00001 2.83618 R9 2.09348 0.00002 -0.00001 0.00008 0.00008 2.09355 R10 2.09851 0.00000 0.00000 0.00001 0.00001 2.09852 R11 2.90476 0.00002 0.00011 -0.00006 0.00006 2.90481 R12 2.09200 0.00000 0.00003 -0.00003 0.00000 2.09201 R13 2.08751 0.00002 0.00007 0.00005 0.00012 2.08763 R14 2.90024 -0.00003 -0.00010 -0.00007 -0.00018 2.90006 R15 2.09199 0.00000 0.00004 -0.00004 0.00000 2.09199 R16 2.08750 0.00003 -0.00004 0.00013 0.00010 2.08759 A1 1.84890 0.00000 0.00005 0.00003 0.00008 1.84899 A2 1.89554 -0.00001 0.00006 -0.00007 -0.00001 1.89552 A3 1.91686 0.00000 0.00002 -0.00005 -0.00003 1.91683 A4 1.92071 -0.00001 -0.00009 -0.00003 -0.00012 1.92058 A5 1.91465 0.00000 -0.00005 0.00001 -0.00005 1.91460 A6 1.96359 0.00001 0.00002 0.00010 0.00013 1.96372 A7 2.00575 0.00001 0.00002 0.00007 0.00009 2.00584 A8 2.15394 -0.00001 0.00000 -0.00008 -0.00007 2.15387 A9 2.12338 0.00000 -0.00001 0.00000 -0.00001 2.12337 A10 2.12344 0.00000 -0.00001 -0.00002 -0.00004 2.12340 A11 2.15371 0.00001 0.00003 0.00008 0.00012 2.15383 A12 2.00592 0.00000 -0.00001 -0.00007 -0.00008 2.00584 A13 1.92069 0.00000 -0.00015 0.00000 -0.00015 1.92054 A14 1.89544 0.00001 0.00009 0.00001 0.00009 1.89553 A15 1.96341 0.00000 0.00027 0.00002 0.00030 1.96371 A16 1.84916 -0.00001 -0.00013 -0.00001 -0.00014 1.84902 A17 1.91467 0.00001 -0.00009 0.00000 -0.00009 1.91459 A18 1.91690 -0.00001 -0.00002 -0.00002 -0.00004 1.91686 A19 1.91172 0.00000 0.00015 -0.00001 0.00014 1.91185 A20 1.92168 0.00000 -0.00012 -0.00008 -0.00020 1.92148 A21 1.93497 0.00000 0.00020 0.00003 0.00023 1.93520 A22 1.85631 -0.00001 -0.00009 -0.00014 -0.00023 1.85608 A23 1.91292 0.00000 -0.00005 0.00007 0.00001 1.91293 A24 1.92459 0.00001 -0.00010 0.00013 0.00004 1.92463 A25 1.93482 0.00000 0.00021 0.00014 0.00035 1.93517 A26 1.91176 0.00000 0.00008 -0.00002 0.00006 1.91182 A27 1.92165 0.00000 -0.00012 -0.00007 -0.00019 1.92146 A28 1.91302 0.00000 0.00001 -0.00004 -0.00004 1.91298 A29 1.92453 0.00001 -0.00008 0.00017 0.00009 1.92462 A30 1.85644 -0.00001 -0.00012 -0.00019 -0.00031 1.85613 D1 1.27779 -0.00001 0.00017 -0.00020 -0.00003 1.27776 D2 -1.84761 -0.00001 -0.00033 0.00012 -0.00021 -1.84783 D3 -0.73885 0.00000 0.00013 -0.00019 -0.00006 -0.73890 D4 2.41894 0.00000 -0.00037 0.00013 -0.00024 2.41870 D5 -2.87966 -0.00001 0.00025 -0.00024 0.00001 -2.87965 D6 0.27812 -0.00001 -0.00025 0.00008 -0.00017 0.27795 D7 -2.82831 0.00000 0.00034 0.00019 0.00053 -2.82779 D8 -0.79287 -0.00001 0.00025 -0.00004 0.00021 -0.79266 D9 1.34167 0.00000 0.00018 0.00009 0.00027 1.34195 D10 -0.80292 0.00001 0.00038 0.00020 0.00058 -0.80234 D11 1.23251 0.00000 0.00029 -0.00002 0.00027 1.23278 D12 -2.91612 0.00000 0.00022 0.00011 0.00033 -2.91579 D13 1.34129 0.00000 0.00024 0.00024 0.00048 1.34177 D14 -2.90646 -0.00001 0.00015 0.00001 0.00016 -2.90629 D15 -0.77191 0.00000 0.00008 0.00015 0.00023 -0.77168 D16 3.13232 0.00000 0.00045 0.00010 0.00055 3.13288 D17 -0.02665 0.00001 0.00095 -0.00011 0.00084 -0.02581 D18 0.00798 0.00000 -0.00008 0.00044 0.00036 0.00834 D19 3.13219 0.00001 0.00042 0.00023 0.00065 3.13284 D20 2.42034 -0.00001 -0.00148 -0.00007 -0.00154 2.41879 D21 -1.84597 -0.00001 -0.00166 -0.00008 -0.00174 -1.84771 D22 0.27963 -0.00001 -0.00145 -0.00008 -0.00153 0.27810 D23 -0.73757 0.00000 -0.00101 -0.00026 -0.00127 -0.73884 D24 1.27930 0.00000 -0.00120 -0.00027 -0.00147 1.27784 D25 -2.87828 -0.00001 -0.00098 -0.00028 -0.00126 -2.87954 D26 -0.77334 0.00001 0.00126 0.00026 0.00152 -0.77181 D27 1.33991 0.00000 0.00147 0.00028 0.00175 1.34166 D28 -2.90768 -0.00001 0.00130 0.00000 0.00130 -2.90638 D29 -2.91743 0.00000 0.00133 0.00024 0.00157 -2.91586 D30 -0.80418 0.00000 0.00153 0.00026 0.00179 -0.80239 D31 1.23142 -0.00001 0.00137 -0.00002 0.00135 1.23276 D32 1.34003 0.00001 0.00155 0.00027 0.00182 1.34184 D33 -2.82991 0.00001 0.00175 0.00029 0.00204 -2.82787 D34 -0.79431 -0.00001 0.00159 0.00000 0.00159 -0.79272 D35 1.03634 -0.00001 -0.00068 -0.00032 -0.00100 1.03533 D36 -1.07617 -0.00001 -0.00093 -0.00036 -0.00128 -1.07745 D37 -3.11419 0.00000 -0.00074 -0.00020 -0.00094 -3.11513 D38 -1.07615 -0.00001 -0.00096 -0.00037 -0.00133 -1.07748 D39 3.09453 -0.00002 -0.00121 -0.00040 -0.00161 3.09292 D40 1.05651 -0.00001 -0.00102 -0.00025 -0.00127 1.05524 D41 -3.11400 -0.00001 -0.00076 -0.00032 -0.00108 -3.11507 D42 1.05668 -0.00001 -0.00101 -0.00035 -0.00136 1.05532 D43 -0.98134 0.00000 -0.00082 -0.00020 -0.00102 -0.98236 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002640 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-1.007128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517086 0.025820 0.158739 2 1 0 1.877825 -0.108732 1.200343 3 1 0 2.425549 0.128844 -0.466939 4 6 0 0.701930 1.284299 0.093110 5 1 0 1.277348 2.206834 0.145066 6 6 0 -0.631558 1.293443 -0.002688 7 1 0 -1.195314 2.223797 -0.040318 8 6 0 -1.462450 0.046484 -0.087730 9 1 0 -2.369631 0.151283 0.539483 10 1 0 -1.824658 -0.067442 -1.131289 11 6 0 0.722283 -1.213889 -0.281972 12 1 0 0.644005 -1.230312 -1.386122 13 1 0 1.263254 -2.133335 0.005072 14 6 0 -0.683380 -1.209776 0.333846 15 1 0 -0.605475 -1.244105 1.437600 16 1 0 -1.235852 -2.117783 0.032722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110485 0.000000 3 H 1.107877 1.770953 0.000000 4 C 1.500852 2.132893 2.149323 0.000000 5 H 2.194193 2.614580 2.451726 1.088520 0.000000 6 C 2.499920 3.116149 3.304197 1.336956 2.121328 7 H 3.496833 4.052667 4.204935 2.121319 2.479659 8 C 2.989785 3.583388 3.907316 2.499887 3.496827 9 H 3.907337 4.306417 4.899708 3.304158 4.204915 10 H 3.583312 4.375682 4.306291 3.116088 4.052635 11 C 1.537146 2.180346 2.176754 2.526271 3.491677 12 H 2.174106 3.077346 2.422004 2.918005 3.815709 13 H 2.179448 2.430100 2.586731 3.464543 4.342449 14 C 2.529706 2.919398 3.478304 2.863119 3.943769 15 H 2.784504 2.740828 3.833975 3.147982 4.138194 16 H 3.491359 3.885178 4.324679 3.915713 5.003110 6 7 8 9 10 6 C 0.000000 7 H 1.088482 0.000000 8 C 1.500841 2.194151 0.000000 9 H 2.149274 2.451633 1.107861 0.000000 10 H 2.132894 2.614587 1.110489 1.770964 0.000000 11 C 2.863145 3.943762 2.529690 3.478278 2.919347 12 H 3.148062 4.138255 2.784454 3.833897 2.740712 13 H 3.915760 5.003120 3.491373 4.324688 3.885155 14 C 2.526271 3.491632 1.537162 2.176743 2.180381 15 H 2.917921 3.815559 2.174088 2.421976 3.077358 16 H 3.464519 4.342383 2.179428 2.586682 2.430126 11 12 13 14 15 11 C 0.000000 12 H 1.107043 0.000000 13 H 1.104728 1.770407 0.000000 14 C 1.534646 2.172709 2.179549 0.000000 15 H 2.172736 3.087847 2.516945 1.107033 0.000000 16 H 2.179530 2.516860 2.499307 1.104707 1.770416 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 1.490511 0.054403 0.114373 2 1 0 1.858276 -0.069803 1.154805 3 1 0 2.394567 0.158406 -0.517495 4 6 0 0.666891 1.307099 0.043961 5 1 0 1.236652 2.233668 0.085397 6 6 0 -0.667172 1.306976 -0.043933 7 1 0 -1.237123 2.233386 -0.085332 8 6 0 -1.490505 0.054109 -0.114438 9 1 0 -2.394609 0.157938 0.517363 10 1 0 -1.858150 -0.070175 -1.154908 11 6 0 0.701112 -1.193726 -0.312055 12 1 0 0.616399 -1.219164 -1.415559 13 1 0 1.249685 -2.107452 -0.021201 14 6 0 -0.700874 -1.193854 0.312102 15 1 0 -0.616209 -1.219172 1.415603 16 1 0 -1.249261 -2.107671 0.021262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112563 4.5413063 2.5447651 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 146.4418774134 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000000 0.000311 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) = -0.618508108417E-02 A.U. after 8 cycles NFock= 7 Conv=0.68D-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 -0.000003100 0.000008051 0.000001158 2 1 0.000000083 0.000001366 0.000000941 3 1 -0.000002988 0.000003507 -0.000000907 4 6 0.000018677 0.000002129 -0.000001883 5 1 -0.000000369 -0.000006703 0.000003117 6 6 -0.000001214 -0.000011714 -0.000001984 7 1 -0.000006739 0.000010338 -0.000002441 8 6 0.000002533 -0.000000897 0.000000580 9 1 -0.000006670 0.000001471 0.000003218 10 1 0.000001287 0.000000042 0.000002759 11 6 -0.000019552 0.000000113 0.000004985 12 1 0.000007556 -0.000003224 -0.000003246 13 1 0.000001818 -0.000002820 -0.000003269 14 6 0.000019312 0.000017060 -0.000013019 15 1 -0.000004520 -0.000006336 0.000006230 16 1 -0.000006115 -0.000012383 0.000003760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019552 RMS 0.000007263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012411 RMS 0.000003388 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 23 24 25 26 27 28 DE= -1.25D-07 DEPred=-1.01D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.41D-03 DXMaxT set to 2.18D+00 ITU= 0 0 1 1 1 1 1 0 1 1 0 -1 1 1 1 -1 -1 1 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00298 0.00697 0.01499 0.01737 Eigenvalues --- 0.02802 0.03361 0.03990 0.04399 0.04714 Eigenvalues --- 0.05227 0.05546 0.05728 0.06775 0.08479 Eigenvalues --- 0.09267 0.09352 0.09518 0.09759 0.11486 Eigenvalues --- 0.12381 0.15888 0.16141 0.17490 0.19243 Eigenvalues --- 0.21286 0.27001 0.28468 0.30256 0.31252 Eigenvalues --- 0.31741 0.32171 0.32841 0.32951 0.33068 Eigenvalues --- 0.33404 0.34453 0.35075 0.35639 0.39658 Eigenvalues --- 0.47670 0.66143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.21194804D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20752 -0.19498 -0.02777 0.01105 0.00419 Iteration 1 RMS(Cart)= 0.00007401 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R2 2.09358 0.00000 0.00001 -0.00001 0.00000 2.09359 R3 2.83620 -0.00001 -0.00001 -0.00002 -0.00003 2.83617 R4 2.90479 0.00001 0.00001 0.00001 0.00002 2.90480 R5 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05699 R6 2.52648 0.00001 0.00000 0.00001 0.00001 2.52650 R7 2.05693 0.00001 0.00002 0.00002 0.00004 2.05697 R8 2.83618 0.00000 0.00001 -0.00002 0.00000 2.83617 R9 2.09355 0.00001 0.00003 0.00000 0.00003 2.09358 R10 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R11 2.90481 0.00000 0.00001 -0.00001 0.00000 2.90481 R12 2.09201 0.00000 0.00000 0.00001 0.00001 2.09201 R13 2.08763 0.00000 0.00002 -0.00001 0.00002 2.08765 R14 2.90006 -0.00001 -0.00003 -0.00001 -0.00005 2.90001 R15 2.09199 0.00001 -0.00001 0.00003 0.00002 2.09201 R16 2.08759 0.00001 0.00004 0.00001 0.00005 2.08764 A1 1.84899 0.00000 0.00001 0.00001 0.00002 1.84901 A2 1.89552 0.00000 -0.00001 0.00001 0.00001 1.89553 A3 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A4 1.92058 0.00000 -0.00003 -0.00002 -0.00005 1.92053 A5 1.91460 0.00000 -0.00001 0.00001 0.00000 1.91460 A6 1.96372 0.00000 0.00003 -0.00001 0.00002 1.96374 A7 2.00584 0.00000 0.00001 -0.00002 -0.00001 2.00583 A8 2.15387 0.00000 -0.00001 0.00000 -0.00001 2.15385 A9 2.12337 0.00001 0.00000 0.00002 0.00002 2.12339 A10 2.12340 0.00000 0.00000 0.00000 0.00000 2.12341 A11 2.15383 0.00000 0.00001 0.00000 0.00001 2.15384 A12 2.00584 0.00000 -0.00001 0.00000 -0.00001 2.00582 A13 1.92054 0.00000 0.00000 -0.00001 -0.00002 1.92053 A14 1.89553 0.00000 0.00001 0.00000 0.00000 1.89553 A15 1.96371 0.00000 0.00002 0.00001 0.00003 1.96374 A16 1.84902 0.00000 -0.00002 0.00001 -0.00001 1.84900 A17 1.91459 0.00000 0.00002 -0.00001 0.00001 1.91460 A18 1.91686 0.00000 -0.00002 0.00001 -0.00001 1.91684 A19 1.91185 0.00000 0.00002 -0.00003 -0.00001 1.91185 A20 1.92148 0.00000 -0.00003 0.00002 -0.00002 1.92146 A21 1.93520 0.00000 0.00002 -0.00001 0.00001 1.93522 A22 1.85608 0.00000 -0.00005 -0.00003 -0.00008 1.85601 A23 1.91293 0.00001 0.00002 0.00006 0.00008 1.91301 A24 1.92463 0.00000 0.00002 -0.00001 0.00001 1.92464 A25 1.93517 0.00000 0.00005 -0.00001 0.00004 1.93521 A26 1.91182 0.00000 0.00002 0.00000 0.00001 1.91184 A27 1.92146 0.00000 -0.00003 0.00003 0.00001 1.92146 A28 1.91298 0.00000 0.00000 0.00003 0.00003 1.91302 A29 1.92462 0.00000 0.00002 -0.00001 0.00001 1.92463 A30 1.85613 0.00000 -0.00006 -0.00004 -0.00011 1.85603 D1 1.27776 0.00000 -0.00010 0.00002 -0.00008 1.27767 D2 -1.84783 0.00000 -0.00005 -0.00003 -0.00008 -1.84791 D3 -0.73890 0.00000 -0.00009 0.00001 -0.00008 -0.73899 D4 2.41870 0.00000 -0.00005 -0.00003 -0.00008 2.41862 D5 -2.87965 0.00000 -0.00008 0.00003 -0.00005 -2.87971 D6 0.27795 0.00000 -0.00003 -0.00002 -0.00005 0.27790 D7 -2.82779 0.00000 0.00012 0.00003 0.00015 -2.82763 D8 -0.79266 0.00000 0.00006 -0.00001 0.00005 -0.79262 D9 1.34195 0.00000 0.00007 -0.00002 0.00005 1.34200 D10 -0.80234 0.00000 0.00013 0.00005 0.00018 -0.80216 D11 1.23278 0.00000 0.00007 0.00000 0.00007 1.23286 D12 -2.91579 0.00000 0.00008 0.00000 0.00008 -2.91571 D13 1.34177 0.00000 0.00010 0.00002 0.00012 1.34189 D14 -2.90629 0.00000 0.00004 -0.00003 0.00001 -2.90628 D15 -0.77168 0.00000 0.00006 -0.00003 0.00002 -0.77166 D16 3.13288 0.00000 0.00005 0.00007 0.00012 3.13299 D17 -0.02581 0.00000 0.00007 0.00006 0.00013 -0.02568 D18 0.00834 0.00000 0.00010 0.00002 0.00012 0.00846 D19 3.13284 0.00000 0.00011 0.00002 0.00013 3.13297 D20 2.41879 0.00000 -0.00009 -0.00007 -0.00015 2.41864 D21 -1.84771 0.00000 -0.00011 -0.00006 -0.00018 -1.84789 D22 0.27810 0.00000 -0.00012 -0.00005 -0.00018 0.27792 D23 -0.73884 0.00000 -0.00007 -0.00007 -0.00014 -0.73898 D24 1.27784 0.00000 -0.00010 -0.00007 -0.00017 1.27767 D25 -2.87954 0.00000 -0.00011 -0.00006 -0.00016 -2.87970 D26 -0.77181 0.00000 0.00013 0.00000 0.00014 -0.77168 D27 1.34166 0.00000 0.00017 0.00004 0.00021 1.34187 D28 -2.90638 0.00000 0.00009 0.00001 0.00010 -2.90628 D29 -2.91586 0.00000 0.00011 0.00002 0.00013 -2.91573 D30 -0.80239 0.00000 0.00015 0.00006 0.00021 -0.80218 D31 1.23276 0.00000 0.00006 0.00002 0.00009 1.23285 D32 1.34184 0.00000 0.00014 0.00001 0.00015 1.34199 D33 -2.82787 0.00000 0.00018 0.00004 0.00022 -2.82765 D34 -0.79272 0.00000 0.00010 0.00001 0.00011 -0.79262 D35 1.03533 0.00000 -0.00012 0.00004 -0.00008 1.03525 D36 -1.07745 0.00000 -0.00017 0.00003 -0.00014 -1.07759 D37 -3.11513 0.00000 -0.00010 0.00006 -0.00004 -3.11517 D38 -1.07748 0.00000 -0.00017 0.00004 -0.00013 -1.07761 D39 3.09292 0.00000 -0.00022 0.00003 -0.00019 3.09273 D40 1.05524 0.00000 -0.00016 0.00007 -0.00009 1.05515 D41 -3.11507 0.00000 -0.00013 0.00005 -0.00009 -3.11516 D42 1.05532 0.00000 -0.00019 0.00004 -0.00015 1.05517 D43 -0.98236 0.00000 -0.00012 0.00007 -0.00005 -0.98240 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-3.930625D-09 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) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5009 -DE/DX = 0.0 ! ! R4 R(1,11) 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(8,14) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -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) 1.107 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9391 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6054 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.8264 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0413 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.6987 -DE/DX = 0.0 ! ! A6 A(4,1,11) 112.5127 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9262 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4074 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6599 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6621 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4054 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.926 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.0391 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.6059 -DE/DX = 0.0 ! ! A15 A(6,8,14) 112.5125 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9408 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.6976 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.8277 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.5412 -DE/DX = 0.0 ! ! A20 A(1,11,13) 110.0927 -DE/DX = 0.0 ! ! A21 A(1,11,14) 110.879 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3457 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6031 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2731 -DE/DX = 0.0 ! ! A25 A(8,14,11) 110.8771 -DE/DX = 0.0 ! ! A26 A(8,14,15) 109.5393 -DE/DX = 0.0 ! ! A27 A(8,14,16) 110.0913 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6058 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2728 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3486 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.21 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.8726 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3361 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5813 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -164.992 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 15.9254 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -162.0202 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -45.4163 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 76.8879 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -45.9707 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 70.6332 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -167.0626 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 76.8777 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -166.5184 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -44.2142 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5005 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4788 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4779 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.4985 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 138.5867 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -105.866 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 15.9338 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -42.3325 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 73.2148 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -164.9854 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -44.2217 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 76.8712 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -166.5232 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -167.0664 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -45.9735 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 70.6321 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 76.8819 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -162.0252 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -45.4197 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 59.3203 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -61.7334 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -178.4839 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -61.7351 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.2112 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4607 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -178.4806 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4657 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -56.2848 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517086 0.025820 0.158739 2 1 0 1.877825 -0.108732 1.200343 3 1 0 2.425549 0.128844 -0.466939 4 6 0 0.701930 1.284299 0.093110 5 1 0 1.277348 2.206834 0.145066 6 6 0 -0.631558 1.293443 -0.002688 7 1 0 -1.195314 2.223797 -0.040318 8 6 0 -1.462450 0.046484 -0.087730 9 1 0 -2.369631 0.151283 0.539483 10 1 0 -1.824658 -0.067442 -1.131289 11 6 0 0.722283 -1.213889 -0.281972 12 1 0 0.644005 -1.230312 -1.386122 13 1 0 1.263254 -2.133335 0.005072 14 6 0 -0.683380 -1.209776 0.333846 15 1 0 -0.605475 -1.244105 1.437600 16 1 0 -1.235852 -2.117783 0.032722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110485 0.000000 3 H 1.107877 1.770953 0.000000 4 C 1.500852 2.132893 2.149323 0.000000 5 H 2.194193 2.614580 2.451726 1.088520 0.000000 6 C 2.499920 3.116149 3.304197 1.336956 2.121328 7 H 3.496833 4.052667 4.204935 2.121319 2.479659 8 C 2.989785 3.583388 3.907316 2.499887 3.496827 9 H 3.907337 4.306417 4.899708 3.304158 4.204915 10 H 3.583312 4.375682 4.306291 3.116088 4.052635 11 C 1.537146 2.180346 2.176754 2.526271 3.491677 12 H 2.174106 3.077346 2.422004 2.918005 3.815709 13 H 2.179448 2.430100 2.586731 3.464543 4.342449 14 C 2.529706 2.919398 3.478304 2.863119 3.943769 15 H 2.784504 2.740828 3.833975 3.147982 4.138194 16 H 3.491359 3.885178 4.324679 3.915713 5.003110 6 7 8 9 10 6 C 0.000000 7 H 1.088482 0.000000 8 C 1.500841 2.194151 0.000000 9 H 2.149274 2.451633 1.107861 0.000000 10 H 2.132894 2.614587 1.110489 1.770964 0.000000 11 C 2.863145 3.943762 2.529690 3.478278 2.919347 12 H 3.148062 4.138255 2.784454 3.833897 2.740712 13 H 3.915760 5.003120 3.491373 4.324688 3.885155 14 C 2.526271 3.491632 1.537162 2.176743 2.180381 15 H 2.917921 3.815559 2.174088 2.421976 3.077358 16 H 3.464519 4.342383 2.179428 2.586682 2.430126 11 12 13 14 15 11 C 0.000000 12 H 1.107043 0.000000 13 H 1.104728 1.770407 0.000000 14 C 1.534646 2.172709 2.179549 0.000000 15 H 2.172736 3.087847 2.516945 1.107033 0.000000 16 H 2.179530 2.516860 2.499307 1.104707 1.770416 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 1.490511 0.054403 0.114373 2 1 0 1.858276 -0.069803 1.154805 3 1 0 2.394567 0.158406 -0.517495 4 6 0 0.666891 1.307099 0.043961 5 1 0 1.236652 2.233668 0.085397 6 6 0 -0.667172 1.306976 -0.043933 7 1 0 -1.237123 2.233386 -0.085332 8 6 0 -1.490505 0.054109 -0.114438 9 1 0 -2.394609 0.157938 0.517363 10 1 0 -1.858150 -0.070175 -1.154908 11 6 0 0.701112 -1.193726 -0.312055 12 1 0 0.616399 -1.219164 -1.415559 13 1 0 1.249685 -2.107452 -0.021201 14 6 0 -0.700874 -1.193854 0.312102 15 1 0 -0.616209 -1.219172 1.415603 16 1 0 -1.249261 -2.107671 0.021262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112563 4.5413063 2.5447651 ********************************************************************** 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 -- -1.07419 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94993 -0.94373 -0.78955 -0.76556 1 1 C 1S 0.35174 0.47040 0.01453 0.37328 -0.06238 2 1PX -0.09827 0.01247 -0.01795 0.14533 -0.01420 3 1PY -0.01021 0.00203 0.18624 0.02903 -0.26156 4 1PZ -0.01705 -0.01385 0.01429 0.02719 -0.08791 5 2 H 1S 0.13932 0.20671 -0.00142 0.20596 -0.06220 6 3 H 1S 0.12826 0.22266 0.00414 0.22803 -0.01978 7 4 C 1S 0.33876 0.20489 0.45376 -0.18040 -0.25645 8 1PX -0.06329 0.16370 -0.13816 0.22763 -0.18873 9 1PY -0.09561 -0.08123 0.05779 -0.17466 -0.01226 10 1PZ -0.00419 0.00984 -0.00669 0.01883 -0.04220 11 5 H 1S 0.10638 0.10328 0.19810 -0.09726 -0.18343 12 6 C 1S 0.33878 -0.20523 0.45361 -0.18037 0.25645 13 1PX 0.06330 0.16358 0.13827 -0.22762 -0.18872 14 1PY -0.09560 0.08122 0.05788 -0.17471 0.01225 15 1PZ 0.00419 0.00984 0.00669 -0.01885 -0.04220 16 7 H 1S 0.10639 -0.10344 0.19803 -0.09723 0.18344 17 8 C 1S 0.35176 -0.47038 0.01417 0.37329 0.06233 18 1PX 0.09827 0.01246 0.01792 -0.14534 -0.01424 19 1PY -0.01018 -0.00218 0.18625 0.02903 0.26154 20 1PZ 0.01706 -0.01385 -0.01431 -0.02720 -0.08791 21 9 H 1S 0.12828 -0.22266 0.00397 0.22804 0.01976 22 10 H 1S 0.13933 -0.20669 -0.00159 0.20596 0.06218 23 11 C 1S 0.37251 0.22659 -0.36336 -0.20707 0.36624 24 1PX -0.04601 0.15027 0.06399 0.15559 0.16479 25 1PY 0.07606 0.07420 0.06415 0.15983 -0.05113 26 1PZ 0.04220 0.00838 -0.02667 0.00495 -0.11793 27 12 H 1S 0.15404 0.08952 -0.15301 -0.10278 0.22760 28 13 H 1S 0.13758 0.11158 -0.18046 -0.12500 0.22127 29 14 C 1S 0.37251 -0.22629 -0.36354 -0.20711 -0.36620 30 1PX 0.04599 0.15033 -0.06388 -0.15560 0.16480 31 1PY 0.07607 -0.07421 0.06408 0.15980 0.05113 32 1PZ -0.04221 0.00836 0.02668 -0.00497 -0.11793 33 15 H 1S 0.15404 -0.08940 -0.15308 -0.10280 -0.22759 34 16 H 1S 0.13759 -0.11144 -0.18056 -0.12503 -0.22125 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S 0.16408 0.00407 0.11728 0.00858 -0.02498 2 1PX 0.11782 0.31390 0.20615 -0.04365 -0.11101 3 1PY -0.16417 -0.00017 0.06494 0.06021 0.30168 4 1PZ 0.19082 0.01223 -0.25318 0.44368 -0.10576 5 2 H 1S 0.22966 0.08177 -0.06687 0.28342 -0.13596 6 3 H 1S 0.05869 0.16967 0.28160 -0.20096 -0.01257 7 4 C 1S -0.25453 0.01575 -0.14197 0.00068 0.00382 8 1PX -0.17411 0.18377 -0.06965 0.06667 0.46466 9 1PY -0.09998 0.36183 -0.11028 -0.01716 -0.04189 10 1PZ 0.06531 0.01101 -0.15676 0.08701 0.01313 11 5 H 1S -0.23654 0.27346 -0.17103 0.01762 0.16176 12 6 C 1S 0.25453 0.01571 0.14196 0.00070 0.00380 13 1PX -0.17418 -0.18381 -0.06965 -0.06667 -0.46465 14 1PY 0.10001 0.36179 0.11026 -0.01716 -0.04194 15 1PZ 0.06531 -0.01101 -0.15674 -0.08703 -0.01314 16 7 H 1S 0.23660 0.27343 0.17101 0.01765 0.16178 17 8 C 1S -0.16409 0.00408 -0.11728 0.00857 -0.02500 18 1PX 0.11773 -0.31391 0.20619 0.04368 0.11089 19 1PY 0.16420 -0.00028 -0.06489 0.06022 0.30167 20 1PZ 0.19085 -0.01228 -0.25314 -0.44368 0.10577 21 9 H 1S -0.05866 0.16967 -0.28160 -0.20097 -0.01254 22 10 H 1S -0.22966 0.08179 0.06685 0.28342 -0.13596 23 11 C 1S -0.13324 0.01386 -0.12673 -0.00855 0.04562 24 1PX 0.06078 0.12893 -0.14903 -0.20582 -0.30959 25 1PY 0.05469 -0.26607 0.16446 -0.14203 0.02825 26 1PZ 0.29148 -0.03628 -0.23898 0.26221 -0.05542 27 12 H 1S -0.25368 0.03053 0.11173 -0.17186 0.07835 28 13 H 1S -0.02316 0.19010 -0.25646 0.05756 -0.11953 29 14 C 1S 0.13326 0.01385 0.12673 -0.00853 0.04561 30 1PX 0.06075 -0.12891 -0.14899 0.20585 0.30957 31 1PY -0.05469 -0.26609 -0.16449 -0.14202 0.02831 32 1PZ 0.29151 0.03621 -0.23897 -0.26218 0.05541 33 15 H 1S 0.25369 0.03047 -0.11173 -0.17185 0.07833 34 16 H 1S 0.02319 0.19012 0.25645 0.05757 -0.11952 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41843 -0.41194 1 1 C 1S 0.01581 0.01644 -0.09651 0.01737 0.03026 2 1PX -0.04414 0.01549 0.45969 0.16606 -0.29137 3 1PY -0.32310 0.09593 0.00647 0.00874 -0.07685 4 1PZ 0.03180 0.35514 0.04803 -0.24072 -0.11466 5 2 H 1S 0.04747 0.25452 0.09871 -0.14014 -0.15122 6 3 H 1S -0.05390 -0.12896 0.21928 0.23887 -0.13755 7 4 C 1S -0.07104 -0.03476 -0.04217 -0.00508 0.02503 8 1PX 0.04364 -0.03534 -0.00533 -0.11816 0.23177 9 1PY 0.33647 -0.07382 0.28150 0.00756 -0.03064 10 1PZ 0.00845 0.26866 0.01362 -0.06574 -0.00283 11 5 H 1S 0.19562 -0.07658 0.16569 -0.05349 0.10162 12 6 C 1S -0.07105 0.03477 0.04214 -0.00509 0.02503 13 1PX -0.04371 -0.03534 -0.00531 0.11816 -0.23177 14 1PY 0.33654 0.07375 -0.28141 0.00756 -0.03080 15 1PZ -0.00840 0.26868 0.01360 0.06571 0.00280 16 7 H 1S 0.19567 0.07655 -0.16562 -0.05351 0.10154 17 8 C 1S 0.01579 -0.01644 0.09651 0.01737 0.03027 18 1PX 0.04409 0.01550 0.45968 -0.16608 0.29143 19 1PY -0.32311 -0.09592 -0.00642 0.00872 -0.07671 20 1PZ -0.03179 0.35516 0.04804 0.24069 0.11467 21 9 H 1S -0.05384 0.12896 -0.21929 0.23887 -0.13757 22 10 H 1S 0.04749 -0.25453 -0.09868 -0.14014 -0.15122 23 11 C 1S 0.06607 0.01049 -0.04027 0.03225 0.00501 24 1PX -0.09572 -0.15580 -0.00830 -0.27631 0.36248 25 1PY 0.39106 -0.03158 -0.28863 -0.04196 0.00630 26 1PZ 0.08578 -0.31728 -0.03429 0.39012 0.24459 27 12 H 1S -0.02925 0.24703 0.01037 -0.29082 -0.23048 28 13 H 1S -0.23255 -0.09845 0.15565 0.01642 0.20814 29 14 C 1S 0.06606 -0.01050 0.04029 0.03225 0.00501 30 1PX 0.09563 -0.15582 -0.00826 0.27634 -0.36246 31 1PY 0.39100 0.03151 0.28873 -0.04194 0.00617 32 1PZ -0.08582 -0.31733 -0.03430 -0.39009 -0.24459 33 15 H 1S -0.02926 -0.24707 -0.01035 -0.29081 -0.23047 34 16 H 1S -0.23249 0.09848 -0.15574 0.01642 0.20818 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15376 1 1 C 1S -0.00212 0.00038 -0.00800 -0.01859 -0.11414 2 1PX 0.00721 0.01550 0.00962 0.01665 0.23297 3 1PY -0.38139 0.00593 0.01535 0.47152 0.17699 4 1PZ 0.03452 -0.21402 -0.01014 0.06420 0.06431 5 2 H 1S 0.06517 -0.18921 -0.11215 0.00752 -0.03369 6 3 H 1S -0.04339 0.13319 0.08199 -0.01068 -0.13893 7 4 C 1S -0.00562 -0.00022 -0.00088 -0.09783 0.01319 8 1PX -0.02674 -0.03989 -0.04912 -0.10135 0.11261 9 1PY 0.33268 -0.00753 0.00017 0.27052 -0.02581 10 1PZ 0.03181 0.62642 0.68991 -0.03733 -0.00044 11 5 H 1S 0.24168 -0.00382 -0.00202 -0.15879 -0.07885 12 6 C 1S 0.00561 0.00023 -0.00089 -0.09780 -0.01331 13 1PX -0.02664 -0.03991 0.04912 0.10117 0.11274 14 1PY -0.33267 0.00748 0.00022 0.27050 0.02620 15 1PZ 0.03178 0.62642 -0.68991 0.03735 -0.00041 16 7 H 1S -0.24169 0.00383 -0.00201 -0.15888 0.07863 17 8 C 1S 0.00211 -0.00037 -0.00799 -0.01874 0.11414 18 1PX 0.00708 0.01552 -0.00962 -0.01703 0.23301 19 1PY 0.38142 -0.00591 0.01536 0.47176 -0.17635 20 1PZ 0.03448 -0.21401 0.01014 -0.06429 0.06426 21 9 H 1S 0.04341 -0.13318 0.08197 -0.01084 0.13891 22 10 H 1S -0.06513 0.18921 -0.11216 0.00748 0.03369 23 11 C 1S 0.01655 0.00368 0.02056 0.11118 -0.05658 24 1PX 0.00498 0.04034 0.01800 0.13078 0.54890 25 1PY 0.33761 0.03789 0.03032 0.30808 0.19282 26 1PZ -0.04193 0.04005 0.01117 0.08397 -0.09611 27 12 H 1S 0.03868 -0.04045 -0.00443 0.00865 -0.00178 28 13 H 1S -0.24250 -0.00106 0.00175 0.14615 -0.07986 29 14 C 1S -0.01654 -0.00369 0.02056 0.11112 0.05672 30 1PX 0.00513 0.04035 -0.01801 -0.13153 0.54878 31 1PY -0.33761 -0.03790 0.03033 0.30830 -0.19236 32 1PZ -0.04184 0.04005 -0.01118 -0.08389 -0.09617 33 15 H 1S -0.03862 0.04044 -0.00443 0.00866 0.00178 34 16 H 1S 0.24244 0.00108 0.00175 0.14605 0.08004 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S -0.01147 0.25470 -0.14205 0.01929 -0.01413 2 1PX -0.04346 -0.40703 0.26204 -0.17432 0.15921 3 1PY 0.43486 0.04367 -0.12538 -0.04999 0.01454 4 1PZ 0.08176 -0.14262 0.14929 0.26788 -0.38572 5 2 H 1S -0.00861 0.10253 -0.16311 -0.22885 0.33445 6 3 H 1S 0.07347 0.06484 0.00760 0.29034 -0.34317 7 4 C 1S -0.17037 -0.16443 0.10561 0.05473 0.03617 8 1PX -0.17953 -0.12858 0.29063 -0.17636 0.01772 9 1PY 0.22481 0.28723 -0.15666 -0.03093 -0.01953 10 1PZ -0.02115 0.02398 0.00928 -0.03867 0.08695 11 5 H 1S 0.05040 -0.05806 -0.13518 0.07797 -0.02223 12 6 C 1S 0.17026 -0.16452 -0.10558 -0.05477 0.03612 13 1PX -0.17939 0.12865 0.29057 -0.17635 -0.01785 14 1PY -0.22466 0.28740 0.15673 0.03094 -0.01950 15 1PZ -0.02119 -0.02395 0.00929 -0.03861 -0.08698 16 7 H 1S -0.05043 -0.05804 0.13514 -0.07797 -0.02229 17 8 C 1S 0.01163 0.25469 0.14203 -0.01929 -0.01417 18 1PX -0.04313 0.40703 0.26200 -0.17420 -0.15934 19 1PY -0.43482 0.04403 0.12544 0.04997 0.01455 20 1PZ 0.08184 0.14259 0.14929 0.26761 0.38593 21 9 H 1S -0.07343 0.06489 -0.00757 -0.29007 -0.34336 22 10 H 1S 0.00866 0.10252 0.16308 0.22863 0.33467 23 11 C 1S 0.20438 -0.12864 0.19088 -0.10848 0.02824 24 1PX -0.07813 -0.12103 -0.18678 0.21434 -0.07792 25 1PY 0.25404 -0.23935 0.08558 -0.21039 0.07319 26 1PZ 0.23640 -0.11071 0.29495 0.10271 -0.15181 27 12 H 1S 0.11203 -0.03995 0.18306 0.22318 -0.18720 28 13 H 1S 0.03366 -0.01097 -0.09412 -0.23174 0.12296 29 14 C 1S -0.20445 -0.12852 -0.19086 0.10848 0.02832 30 1PX -0.07802 0.12106 -0.18679 0.21420 0.07804 31 1PY -0.25418 -0.23917 -0.08560 0.21035 0.07336 32 1PZ 0.23647 0.11061 0.29491 0.10254 0.15192 33 15 H 1S -0.11204 -0.03989 -0.18303 -0.22300 -0.18741 34 16 H 1S -0.03367 -0.01097 0.09409 0.23158 0.12313 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22412 0.22837 0.23395 0.23762 1 1 C 1S -0.12638 -0.04594 -0.28337 -0.06867 -0.03493 2 1PX -0.11447 -0.02566 -0.01738 -0.02581 -0.19961 3 1PY -0.02089 -0.04424 -0.01993 0.15811 0.03653 4 1PZ 0.08085 0.31888 -0.08076 -0.14710 0.01502 5 2 H 1S 0.03814 -0.25070 0.25764 0.18210 0.06408 6 3 H 1S 0.21498 0.23372 0.16125 -0.03311 0.16156 7 4 C 1S -0.14902 0.04736 0.43918 -0.23750 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-0.01037 0.19535 -0.14782 28 13 H 1S 0.37430 0.27139 0.00203 -0.19445 -0.19178 29 14 C 1S -0.12862 -0.01842 -0.05141 0.03212 -0.14518 30 1PX 0.14940 -0.07363 0.01650 -0.13687 0.03984 31 1PY 0.21200 -0.23753 -0.08456 -0.07607 0.14665 32 1PZ 0.18861 -0.25274 0.02702 -0.23820 -0.06372 33 15 H 1S -0.12411 0.26846 0.01024 0.19545 0.14804 34 16 H 1S 0.37415 -0.27153 -0.00186 -0.19463 0.19155 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S 0.37864 -0.10771 0.07021 0.30937 2 1PX 0.18798 0.06577 0.03346 0.17655 3 1PY 0.04363 0.05305 -0.08485 0.02559 4 1PZ 0.09202 0.01186 -0.09179 0.05252 5 2 H 1S -0.34372 0.04483 -0.00536 -0.25731 6 3 H 1S -0.30955 0.03084 -0.10589 -0.25765 7 4 C 1S -0.14764 -0.06199 0.04986 0.23641 8 1PX -0.14454 -0.09667 0.04288 -0.23028 9 1PY -0.02920 -0.23131 0.03656 0.20093 10 1PZ -0.02340 -0.01041 0.02337 -0.01840 11 5 H 1S 0.18904 0.24400 -0.07367 -0.18781 12 6 C 1S -0.14762 0.06213 0.04993 -0.23648 13 1PX 0.14490 -0.09684 -0.04301 -0.23018 14 1PY -0.02947 0.23135 0.03680 -0.20101 15 1PZ 0.02342 -0.01039 -0.02339 -0.01841 16 7 H 1S 0.18942 -0.24421 -0.07394 0.18791 17 8 C 1S 0.37887 0.10745 0.07032 -0.30937 18 1PX -0.18826 0.06591 -0.03336 0.17657 19 1PY 0.04354 -0.05302 -0.08493 -0.02553 20 1PZ -0.09197 0.01174 0.09183 0.05250 21 9 H 1S -0.30992 -0.03053 -0.10593 0.25768 22 10 H 1S -0.34388 -0.04471 -0.00538 0.25729 23 11 C 1S -0.00604 0.38496 -0.36132 0.11619 24 1PX -0.05951 0.00736 -0.12247 -0.05377 25 1PY -0.01830 -0.10898 0.09221 -0.10918 26 1PZ -0.08654 -0.07702 0.25036 -0.03903 27 12 H 1S -0.05758 -0.31251 0.41628 -0.10833 28 13 H 1S 0.04472 -0.29758 0.25460 -0.10305 29 14 C 1S -0.00646 -0.38449 -0.36187 -0.11617 30 1PX 0.05957 0.00721 0.12248 -0.05380 31 1PY -0.01805 0.10889 0.09239 0.10916 32 1PZ 0.08641 -0.07661 -0.25048 -0.03901 33 15 H 1S -0.05719 0.31187 0.41674 0.10829 34 16 H 1S 0.04514 0.29731 0.25503 0.10304 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04522 1.05373 3 1PY -0.00928 0.00680 0.98993 4 1PZ 0.01068 -0.02102 -0.01997 1.13077 5 2 H 1S 0.50234 0.25387 -0.10178 0.79629 0.86094 6 3 H 1S 0.50840 0.66918 0.08179 -0.50368 0.02184 7 4 C 1S 0.23081 -0.28238 0.39317 -0.03088 -0.00015 8 1PX 0.21615 -0.15613 0.34607 -0.03045 -0.00176 9 1PY -0.37393 0.38494 -0.46649 0.04558 0.00215 10 1PZ 0.01537 -0.02507 0.02610 0.14616 0.04106 11 5 H 1S -0.02031 0.01854 -0.02249 0.00531 0.00898 12 6 C 1S 0.00064 0.00968 -0.00126 -0.00111 0.01569 13 1PX -0.00822 0.02026 -0.02485 0.00461 0.02782 14 1PY 0.00950 0.00431 0.01302 -0.00014 0.00026 15 1PZ -0.00394 0.01091 0.00428 -0.07085 -0.10742 16 7 H 1S 0.04600 -0.05110 0.06768 -0.00575 -0.00384 17 8 C 1S -0.01992 0.02068 -0.00822 0.00413 0.00073 18 1PX -0.02067 0.02055 -0.00836 0.00450 0.00044 19 1PY -0.00822 0.00837 -0.02740 -0.00057 0.00324 20 1PZ -0.00414 0.00450 0.00057 0.00469 0.00864 21 9 H 1S 0.00648 -0.00512 -0.00095 0.00317 0.01106 22 10 H 1S 0.00073 -0.00044 0.00324 -0.00864 -0.01257 23 11 C 1S 0.20019 -0.24384 -0.34584 -0.11792 0.00228 24 1PX 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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 0.86746 7 4 C 1S 0.00000 1.10973 8 1PX 0.00000 0.00000 0.99957 9 1PY 0.00000 0.00000 0.00000 1.02898 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01835 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 0.99959 14 1PY 0.00000 0.00000 0.00000 1.02897 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 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 1.05374 19 1PY 0.00000 0.00000 0.00000 0.98993 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13076 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 0.86094 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00757 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03962 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 1.00755 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 1.03964 32 1PZ 0.00000 1.11258 33 15 H 1S 0.00000 0.00000 0.86755 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05373 3 1PY 0.98993 4 1PZ 1.13077 5 2 H 1S 0.86094 6 3 H 1S 0.86746 7 4 C 1S 1.10973 8 1PX 0.99957 9 1PY 1.02898 10 1PZ 1.01835 11 5 H 1S 0.86797 12 6 C 1S 1.10973 13 1PX 0.99959 14 1PY 1.02897 15 1PZ 1.01836 16 7 H 1S 0.86797 17 8 C 1S 1.08176 18 1PX 1.05374 19 1PY 0.98993 20 1PZ 1.13076 21 9 H 1S 0.86747 22 10 H 1S 0.86094 23 11 C 1S 1.08549 24 1PX 1.00757 25 1PY 1.03962 26 1PZ 1.11258 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08549 30 1PX 1.00755 31 1PY 1.03964 32 1PZ 1.11258 33 15 H 1S 0.86755 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256194 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860940 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156638 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156648 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 4.256199 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860937 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245270 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867554 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 0.877961 0.000000 0.000000 0.000000 14 C 0.000000 4.245266 0.000000 0.000000 15 H 0.000000 0.000000 0.867553 0.000000 16 H 0.000000 0.000000 0.000000 0.877962 Mulliken charges: 1 1 C -0.256194 2 H 0.139060 3 H 0.132537 4 C -0.156638 5 H 0.132026 6 C -0.156648 7 H 0.132026 8 C -0.256199 9 H 0.132533 10 H 0.139063 11 C -0.245270 12 H 0.132446 13 H 0.122039 14 C -0.245266 15 H 0.132447 16 H 0.122038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015403 4 C -0.024612 6 C -0.024622 8 C 0.015397 11 C 0.009214 14 C 0.009220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3717 Z= 0.0000 Tot= 0.3717 N-N= 1.464418774134D+02 E-N=-2.509585811805D+02 KE=-2.116776252188D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074192 -1.102629 2 O -0.949927 -0.977658 3 O -0.943727 -0.961584 4 O -0.789551 -0.800006 5 O -0.765557 -0.783390 6 O -0.643681 -0.666768 7 O -0.613942 -0.609342 8 O -0.552652 -0.577857 9 O -0.528769 -0.535130 10 O -0.508132 -0.473782 11 O -0.486564 -0.479526 12 O -0.478260 -0.493971 13 O -0.472671 -0.473748 14 O -0.418426 -0.440382 15 O -0.411943 -0.427103 16 O -0.401296 -0.410097 17 O -0.345600 -0.370909 18 V 0.055737 -0.251852 19 V 0.151705 -0.185179 20 V 0.153762 -0.180237 21 V 0.169448 -0.180537 22 V 0.173647 -0.189194 23 V 0.182560 -0.194467 24 V 0.209049 -0.223867 25 V 0.213399 -0.229219 26 V 0.218698 -0.234944 27 V 0.224118 -0.217972 28 V 0.228369 -0.225503 29 V 0.233954 -0.211883 30 V 0.237616 -0.187450 31 V 0.239423 -0.235691 32 V 0.241701 -0.235152 33 V 0.244135 -0.229703 34 V 0.246819 -0.202483 Total kinetic energy from orbitals=-2.116776252188D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C6H10|RS7913|17-Oct-2017| 0||# opt freq rpm6 geom=connectivity pop=full gfprint||Title Card Requ ired||0,1|C,1.5170864331,0.0258200444,0.1587389664|H,1.8778249933,-0.1 087320585,1.200343465|H,2.4255486644,0.1288437203,-0.4669390013|C,0.70 19303607,1.2842990482,0.0931095038|H,1.2773479293,2.2068339734,0.14506 56647|C,-0.6315576638,1.293443438,-0.0026883268|H,-1.195313828,2.22379 65921,-0.0403182411|C,-1.4624504393,0.0464841092,-0.0877304023|H,-2.36 9630991,0.1512831666,0.5394829339|H,-1.8246577978,-0.0674418679,-1.131 2885511|C,0.7222828354,-1.213889341,-0.2819724659|H,0.6440047418,-1.23 03123355,-1.3861224731|H,1.2632535205,-2.1333348631,0.005072131|C,-0.6 833800396,-1.2097758056,0.33384566|H,-0.6054748436,-1.2441049566,1.437 600169|H,-1.2358521454,-2.1177830639,0.032721758||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0061851|RMSD=6.789e-009|RMSF=7.263e-006|Dipole=-0 .0008947,-0.1462299,-0.0011461|PG=C01 [X(C6H10)]||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 14:51:34 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=2,116=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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5170864331,0.0258200444,0.1587389664 H,0,1.8778249933,-0.1087320585,1.200343465 H,0,2.4255486644,0.1288437203,-0.4669390013 C,0,0.7019303607,1.2842990482,0.0931095038 H,0,1.2773479293,2.2068339734,0.1450656647 C,0,-0.6315576638,1.293443438,-0.0026883268 H,0,-1.195313828,2.2237965921,-0.0403182411 C,0,-1.4624504393,0.0464841092,-0.0877304023 H,0,-2.369630991,0.1512831666,0.5394829339 H,0,-1.8246577978,-0.0674418679,-1.1312885511 C,0,0.7222828354,-1.213889341,-0.2819724659 H,0,0.6440047418,-1.2303123355,-1.3861224731 H,0,1.2632535205,-2.1333348631,0.005072131 C,0,-0.6833800396,-1.2097758056,0.33384566 H,0,-0.6054748436,-1.2441049566,1.437600169 H,0,-1.2358521454,-2.1177830639,0.032721758 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) 1.1079 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(1,11) 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(8,14) 1.5372 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.107 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) 1.107 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9391 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6054 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.8264 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0413 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.6987 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 112.5127 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 114.9262 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.4074 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.6599 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.6621 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 123.4054 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 114.926 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 110.0391 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 108.6059 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 112.5125 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9408 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.6976 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.8277 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 109.5412 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 110.0927 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 110.879 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3457 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6031 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.2731 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 110.8771 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 109.5393 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 110.0913 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6058 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 110.2728 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3486 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 73.21 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -105.8726 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -42.3361 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 138.5813 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -164.992 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 15.9254 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -162.0202 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -45.4163 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 76.8879 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -45.9707 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 70.6332 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -167.0626 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 76.8777 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -166.5184 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -44.2142 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.5005 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -1.4788 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.4779 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.4985 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 138.5867 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -105.866 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 15.9338 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -42.3325 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 73.2148 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -164.9854 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -44.2217 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 76.8712 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -166.5232 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -167.0664 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -45.9735 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 70.6321 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 76.8819 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -162.0252 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -45.4197 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 59.3203 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -61.7334 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -178.4839 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -61.7351 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 177.2112 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 60.4607 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -178.4806 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 60.4657 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -56.2848 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 1.517086 0.025820 0.158739 2 1 0 1.877825 -0.108732 1.200343 3 1 0 2.425549 0.128844 -0.466939 4 6 0 0.701930 1.284299 0.093110 5 1 0 1.277348 2.206834 0.145066 6 6 0 -0.631558 1.293443 -0.002688 7 1 0 -1.195314 2.223797 -0.040318 8 6 0 -1.462450 0.046484 -0.087730 9 1 0 -2.369631 0.151283 0.539483 10 1 0 -1.824658 -0.067442 -1.131289 11 6 0 0.722283 -1.213889 -0.281972 12 1 0 0.644005 -1.230312 -1.386122 13 1 0 1.263254 -2.133335 0.005072 14 6 0 -0.683380 -1.209776 0.333846 15 1 0 -0.605475 -1.244105 1.437600 16 1 0 -1.235852 -2.117783 0.032722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110485 0.000000 3 H 1.107877 1.770953 0.000000 4 C 1.500852 2.132893 2.149323 0.000000 5 H 2.194193 2.614580 2.451726 1.088520 0.000000 6 C 2.499920 3.116149 3.304197 1.336956 2.121328 7 H 3.496833 4.052667 4.204935 2.121319 2.479659 8 C 2.989785 3.583388 3.907316 2.499887 3.496827 9 H 3.907337 4.306417 4.899708 3.304158 4.204915 10 H 3.583312 4.375682 4.306291 3.116088 4.052635 11 C 1.537146 2.180346 2.176754 2.526271 3.491677 12 H 2.174106 3.077346 2.422004 2.918005 3.815709 13 H 2.179448 2.430100 2.586731 3.464543 4.342449 14 C 2.529706 2.919398 3.478304 2.863119 3.943769 15 H 2.784504 2.740828 3.833975 3.147982 4.138194 16 H 3.491359 3.885178 4.324679 3.915713 5.003110 6 7 8 9 10 6 C 0.000000 7 H 1.088482 0.000000 8 C 1.500841 2.194151 0.000000 9 H 2.149274 2.451633 1.107861 0.000000 10 H 2.132894 2.614587 1.110489 1.770964 0.000000 11 C 2.863145 3.943762 2.529690 3.478278 2.919347 12 H 3.148062 4.138255 2.784454 3.833897 2.740712 13 H 3.915760 5.003120 3.491373 4.324688 3.885155 14 C 2.526271 3.491632 1.537162 2.176743 2.180381 15 H 2.917921 3.815559 2.174088 2.421976 3.077358 16 H 3.464519 4.342383 2.179428 2.586682 2.430126 11 12 13 14 15 11 C 0.000000 12 H 1.107043 0.000000 13 H 1.104728 1.770407 0.000000 14 C 1.534646 2.172709 2.179549 0.000000 15 H 2.172736 3.087847 2.516945 1.107033 0.000000 16 H 2.179530 2.516860 2.499307 1.104707 1.770416 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 1.490511 0.054403 0.114373 2 1 0 1.858276 -0.069803 1.154805 3 1 0 2.394567 0.158406 -0.517495 4 6 0 0.666891 1.307099 0.043961 5 1 0 1.236652 2.233668 0.085397 6 6 0 -0.667172 1.306976 -0.043933 7 1 0 -1.237123 2.233386 -0.085332 8 6 0 -1.490505 0.054109 -0.114438 9 1 0 -2.394609 0.157938 0.517363 10 1 0 -1.858150 -0.070175 -1.154908 11 6 0 0.701112 -1.193726 -0.312055 12 1 0 0.616399 -1.219164 -1.415559 13 1 0 1.249685 -2.107452 -0.021201 14 6 0 -0.700874 -1.193854 0.312102 15 1 0 -0.616209 -1.219172 1.415603 16 1 0 -1.249261 -2.107671 0.021262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112563 4.5413063 2.5447651 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.816658084041 0.102806281489 0.216134023496 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 3.511632252361 -0.131908609197 2.182265534594 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 4.525075854666 0.299344795375 -0.977922984555 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 1.260241549954 2.470059239482 0.083074785507 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 2.336933859651 4.221021722165 0.161377692473 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 -1.260773274130 2.469826240207 -0.083022198479 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 -2.337823349669 4.220488765758 -0.161253422632 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 -2.816646760402 0.102251435020 -0.216256097960 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 -4.525155121435 0.298459126197 0.977674166202 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 -3.511393736188 -0.132611851780 -2.182459624742 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 1.324909107338 -2.255815732708 -0.589698438734 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 1.164824683177 -2.303885768662 -2.675018758025 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 2.361563044019 -3.982507567700 -0.040064920611 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 -1.324460269011 -2.256057251484 0.589788245008 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 -1.164467142399 -2.303900328208 2.675101364857 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 -2.360760970919 -3.982921555988 0.040179039417 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 146.4418774134 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\rs7913\RS Transition Structures\Exercise 1\Cyclohexene Product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.618508108363E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -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=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07419 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94993 -0.94373 -0.78955 -0.76556 1 1 C 1S 0.35174 0.47040 0.01453 0.37328 -0.06238 2 1PX -0.09827 0.01247 -0.01795 0.14533 -0.01420 3 1PY -0.01021 0.00203 0.18624 0.02903 -0.26156 4 1PZ -0.01705 -0.01385 0.01429 0.02719 -0.08791 5 2 H 1S 0.13932 0.20671 -0.00142 0.20596 -0.06220 6 3 H 1S 0.12826 0.22266 0.00414 0.22803 -0.01978 7 4 C 1S 0.33876 0.20489 0.45376 -0.18040 -0.25645 8 1PX -0.06329 0.16370 -0.13816 0.22763 -0.18873 9 1PY -0.09561 -0.08123 0.05779 -0.17466 -0.01226 10 1PZ -0.00419 0.00984 -0.00669 0.01883 -0.04220 11 5 H 1S 0.10638 0.10328 0.19810 -0.09726 -0.18343 12 6 C 1S 0.33878 -0.20523 0.45361 -0.18037 0.25645 13 1PX 0.06330 0.16358 0.13827 -0.22762 -0.18872 14 1PY -0.09560 0.08122 0.05788 -0.17471 0.01225 15 1PZ 0.00419 0.00984 0.00669 -0.01885 -0.04220 16 7 H 1S 0.10639 -0.10344 0.19803 -0.09723 0.18344 17 8 C 1S 0.35176 -0.47038 0.01417 0.37329 0.06233 18 1PX 0.09827 0.01246 0.01792 -0.14534 -0.01424 19 1PY -0.01018 -0.00218 0.18625 0.02903 0.26154 20 1PZ 0.01706 -0.01385 -0.01431 -0.02720 -0.08791 21 9 H 1S 0.12828 -0.22266 0.00397 0.22804 0.01976 22 10 H 1S 0.13933 -0.20669 -0.00159 0.20596 0.06218 23 11 C 1S 0.37251 0.22659 -0.36336 -0.20707 0.36624 24 1PX -0.04601 0.15027 0.06399 0.15559 0.16479 25 1PY 0.07606 0.07420 0.06415 0.15983 -0.05113 26 1PZ 0.04220 0.00838 -0.02667 0.00495 -0.11793 27 12 H 1S 0.15404 0.08952 -0.15301 -0.10278 0.22760 28 13 H 1S 0.13758 0.11158 -0.18046 -0.12500 0.22127 29 14 C 1S 0.37251 -0.22629 -0.36354 -0.20711 -0.36620 30 1PX 0.04599 0.15033 -0.06388 -0.15560 0.16480 31 1PY 0.07607 -0.07421 0.06408 0.15980 0.05113 32 1PZ -0.04221 0.00836 0.02668 -0.00497 -0.11793 33 15 H 1S 0.15404 -0.08940 -0.15308 -0.10280 -0.22759 34 16 H 1S 0.13759 -0.11144 -0.18056 -0.12503 -0.22125 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S 0.16408 0.00407 0.11728 0.00858 -0.02498 2 1PX 0.11782 0.31390 0.20615 -0.04365 -0.11101 3 1PY -0.16417 -0.00017 0.06494 0.06021 0.30168 4 1PZ 0.19082 0.01223 -0.25318 0.44368 -0.10576 5 2 H 1S 0.22966 0.08177 -0.06687 0.28342 -0.13596 6 3 H 1S 0.05869 0.16967 0.28160 -0.20096 -0.01257 7 4 C 1S -0.25453 0.01575 -0.14197 0.00068 0.00382 8 1PX -0.17411 0.18377 -0.06965 0.06667 0.46466 9 1PY -0.09998 0.36183 -0.11028 -0.01716 -0.04189 10 1PZ 0.06531 0.01101 -0.15676 0.08701 0.01313 11 5 H 1S -0.23654 0.27346 -0.17103 0.01762 0.16176 12 6 C 1S 0.25453 0.01571 0.14196 0.00070 0.00380 13 1PX -0.17418 -0.18381 -0.06965 -0.06667 -0.46465 14 1PY 0.10001 0.36179 0.11026 -0.01716 -0.04194 15 1PZ 0.06531 -0.01101 -0.15674 -0.08703 -0.01314 16 7 H 1S 0.23660 0.27343 0.17101 0.01765 0.16178 17 8 C 1S -0.16409 0.00408 -0.11728 0.00857 -0.02500 18 1PX 0.11773 -0.31391 0.20619 0.04368 0.11089 19 1PY 0.16420 -0.00028 -0.06489 0.06022 0.30167 20 1PZ 0.19085 -0.01228 -0.25314 -0.44368 0.10577 21 9 H 1S -0.05866 0.16967 -0.28160 -0.20097 -0.01254 22 10 H 1S -0.22966 0.08179 0.06685 0.28342 -0.13596 23 11 C 1S -0.13324 0.01386 -0.12673 -0.00855 0.04562 24 1PX 0.06078 0.12893 -0.14903 -0.20582 -0.30959 25 1PY 0.05469 -0.26607 0.16446 -0.14203 0.02825 26 1PZ 0.29148 -0.03628 -0.23898 0.26221 -0.05542 27 12 H 1S -0.25368 0.03053 0.11173 -0.17186 0.07835 28 13 H 1S -0.02316 0.19010 -0.25646 0.05756 -0.11953 29 14 C 1S 0.13326 0.01385 0.12673 -0.00853 0.04561 30 1PX 0.06075 -0.12891 -0.14899 0.20585 0.30957 31 1PY -0.05469 -0.26609 -0.16449 -0.14202 0.02831 32 1PZ 0.29151 0.03621 -0.23897 -0.26218 0.05541 33 15 H 1S 0.25369 0.03047 -0.11173 -0.17185 0.07833 34 16 H 1S 0.02319 0.19012 0.25645 0.05757 -0.11952 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41843 -0.41194 1 1 C 1S 0.01581 0.01644 -0.09651 0.01737 0.03026 2 1PX -0.04414 0.01549 0.45969 0.16606 -0.29137 3 1PY -0.32310 0.09593 0.00647 0.00874 -0.07685 4 1PZ 0.03180 0.35514 0.04803 -0.24072 -0.11466 5 2 H 1S 0.04747 0.25452 0.09871 -0.14014 -0.15122 6 3 H 1S -0.05390 -0.12896 0.21928 0.23887 -0.13755 7 4 C 1S -0.07104 -0.03476 -0.04217 -0.00508 0.02503 8 1PX 0.04364 -0.03534 -0.00533 -0.11816 0.23177 9 1PY 0.33647 -0.07382 0.28150 0.00756 -0.03064 10 1PZ 0.00845 0.26867 0.01362 -0.06574 -0.00283 11 5 H 1S 0.19562 -0.07658 0.16569 -0.05349 0.10162 12 6 C 1S -0.07105 0.03477 0.04214 -0.00509 0.02503 13 1PX -0.04371 -0.03534 -0.00531 0.11816 -0.23177 14 1PY 0.33654 0.07375 -0.28141 0.00756 -0.03080 15 1PZ -0.00840 0.26868 0.01360 0.06571 0.00280 16 7 H 1S 0.19567 0.07655 -0.16562 -0.05351 0.10154 17 8 C 1S 0.01579 -0.01644 0.09651 0.01737 0.03027 18 1PX 0.04409 0.01550 0.45968 -0.16608 0.29143 19 1PY -0.32311 -0.09592 -0.00642 0.00872 -0.07671 20 1PZ -0.03179 0.35516 0.04804 0.24069 0.11467 21 9 H 1S -0.05384 0.12896 -0.21929 0.23887 -0.13757 22 10 H 1S 0.04749 -0.25453 -0.09868 -0.14014 -0.15122 23 11 C 1S 0.06607 0.01049 -0.04027 0.03225 0.00501 24 1PX -0.09572 -0.15580 -0.00830 -0.27631 0.36248 25 1PY 0.39106 -0.03158 -0.28863 -0.04196 0.00630 26 1PZ 0.08578 -0.31728 -0.03429 0.39012 0.24459 27 12 H 1S -0.02925 0.24703 0.01037 -0.29082 -0.23048 28 13 H 1S -0.23255 -0.09845 0.15565 0.01642 0.20814 29 14 C 1S 0.06606 -0.01050 0.04029 0.03225 0.00501 30 1PX 0.09563 -0.15582 -0.00826 0.27634 -0.36246 31 1PY 0.39100 0.03151 0.28873 -0.04194 0.00617 32 1PZ -0.08582 -0.31733 -0.03430 -0.39009 -0.24459 33 15 H 1S -0.02926 -0.24707 -0.01035 -0.29081 -0.23047 34 16 H 1S -0.23249 0.09848 -0.15574 0.01642 0.20818 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15376 1 1 C 1S -0.00212 0.00038 -0.00800 -0.01859 -0.11414 2 1PX 0.00721 0.01550 0.00962 0.01665 0.23297 3 1PY -0.38139 0.00593 0.01535 0.47152 0.17699 4 1PZ 0.03452 -0.21402 -0.01014 0.06420 0.06431 5 2 H 1S 0.06517 -0.18921 -0.11215 0.00752 -0.03369 6 3 H 1S -0.04339 0.13319 0.08199 -0.01068 -0.13893 7 4 C 1S -0.00562 -0.00022 -0.00088 -0.09783 0.01319 8 1PX -0.02674 -0.03989 -0.04912 -0.10135 0.11261 9 1PY 0.33268 -0.00753 0.00017 0.27052 -0.02581 10 1PZ 0.03181 0.62642 0.68991 -0.03733 -0.00044 11 5 H 1S 0.24168 -0.00382 -0.00202 -0.15879 -0.07885 12 6 C 1S 0.00561 0.00023 -0.00089 -0.09780 -0.01331 13 1PX -0.02664 -0.03991 0.04912 0.10117 0.11274 14 1PY -0.33267 0.00748 0.00022 0.27050 0.02620 15 1PZ 0.03178 0.62642 -0.68991 0.03735 -0.00041 16 7 H 1S -0.24169 0.00383 -0.00201 -0.15888 0.07863 17 8 C 1S 0.00211 -0.00037 -0.00799 -0.01874 0.11414 18 1PX 0.00708 0.01552 -0.00962 -0.01703 0.23301 19 1PY 0.38142 -0.00591 0.01536 0.47176 -0.17635 20 1PZ 0.03448 -0.21401 0.01014 -0.06429 0.06426 21 9 H 1S 0.04341 -0.13318 0.08197 -0.01084 0.13891 22 10 H 1S -0.06513 0.18921 -0.11216 0.00748 0.03369 23 11 C 1S 0.01655 0.00368 0.02056 0.11118 -0.05658 24 1PX 0.00498 0.04034 0.01800 0.13078 0.54890 25 1PY 0.33761 0.03789 0.03032 0.30808 0.19282 26 1PZ -0.04193 0.04005 0.01117 0.08397 -0.09611 27 12 H 1S 0.03868 -0.04045 -0.00443 0.00865 -0.00178 28 13 H 1S -0.24250 -0.00106 0.00175 0.14615 -0.07986 29 14 C 1S -0.01654 -0.00369 0.02056 0.11112 0.05672 30 1PX 0.00513 0.04035 -0.01801 -0.13153 0.54878 31 1PY -0.33761 -0.03790 0.03033 0.30830 -0.19236 32 1PZ -0.04184 0.04005 -0.01118 -0.08389 -0.09617 33 15 H 1S -0.03862 0.04044 -0.00443 0.00866 0.00178 34 16 H 1S 0.24244 0.00108 0.00175 0.14605 0.08004 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S -0.01147 0.25470 -0.14205 0.01929 -0.01413 2 1PX -0.04346 -0.40703 0.26204 -0.17432 0.15921 3 1PY 0.43486 0.04367 -0.12538 -0.04999 0.01454 4 1PZ 0.08176 -0.14262 0.14929 0.26788 -0.38572 5 2 H 1S -0.00861 0.10253 -0.16311 -0.22885 0.33445 6 3 H 1S 0.07347 0.06484 0.00760 0.29034 -0.34317 7 4 C 1S -0.17037 -0.16443 0.10561 0.05473 0.03617 8 1PX -0.17953 -0.12858 0.29063 -0.17636 0.01772 9 1PY 0.22481 0.28723 -0.15666 -0.03093 -0.01953 10 1PZ -0.02115 0.02398 0.00928 -0.03867 0.08695 11 5 H 1S 0.05040 -0.05806 -0.13518 0.07797 -0.02223 12 6 C 1S 0.17026 -0.16452 -0.10558 -0.05477 0.03612 13 1PX -0.17939 0.12865 0.29057 -0.17635 -0.01785 14 1PY -0.22466 0.28740 0.15673 0.03094 -0.01950 15 1PZ -0.02119 -0.02395 0.00929 -0.03861 -0.08698 16 7 H 1S -0.05043 -0.05804 0.13514 -0.07797 -0.02229 17 8 C 1S 0.01163 0.25469 0.14203 -0.01929 -0.01417 18 1PX -0.04313 0.40703 0.26200 -0.17420 -0.15934 19 1PY -0.43482 0.04403 0.12544 0.04997 0.01455 20 1PZ 0.08184 0.14259 0.14929 0.26761 0.38593 21 9 H 1S -0.07343 0.06489 -0.00757 -0.29007 -0.34336 22 10 H 1S 0.00866 0.10252 0.16308 0.22863 0.33467 23 11 C 1S 0.20438 -0.12864 0.19088 -0.10848 0.02824 24 1PX -0.07813 -0.12103 -0.18678 0.21434 -0.07792 25 1PY 0.25404 -0.23935 0.08558 -0.21039 0.07319 26 1PZ 0.23640 -0.11071 0.29495 0.10271 -0.15181 27 12 H 1S 0.11203 -0.03995 0.18306 0.22318 -0.18720 28 13 H 1S 0.03366 -0.01097 -0.09412 -0.23174 0.12296 29 14 C 1S -0.20445 -0.12852 -0.19086 0.10848 0.02832 30 1PX -0.07802 0.12106 -0.18679 0.21420 0.07804 31 1PY -0.25418 -0.23917 -0.08560 0.21035 0.07336 32 1PZ 0.23647 0.11061 0.29491 0.10254 0.15192 33 15 H 1S -0.11204 -0.03989 -0.18303 -0.22300 -0.18741 34 16 H 1S -0.03367 -0.01097 0.09409 0.23158 0.12313 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22412 0.22837 0.23395 0.23762 1 1 C 1S -0.12638 -0.04594 -0.28337 -0.06867 -0.03493 2 1PX -0.11447 -0.02566 -0.01738 -0.02581 -0.19961 3 1PY -0.02089 -0.04424 -0.01993 0.15811 0.03653 4 1PZ 0.08085 0.31888 -0.08076 -0.14710 0.01502 5 2 H 1S 0.03814 -0.25070 0.25764 0.18210 0.06408 6 3 H 1S 0.21498 0.23372 0.16125 -0.03311 0.16156 7 4 C 1S -0.14902 0.04736 0.43918 -0.23750 -0.07821 8 1PX -0.10285 0.01383 -0.26847 -0.19640 0.32200 9 1PY -0.16002 -0.02585 0.01148 -0.16127 0.32290 10 1PZ -0.02446 -0.02539 -0.01022 0.01094 0.01676 11 5 H 1S 0.28724 -0.02386 -0.21009 0.36687 -0.32563 12 6 C 1S -0.14901 -0.04719 -0.43900 -0.23785 0.07810 13 1PX 0.10287 0.01369 -0.26862 0.19589 0.32211 14 1PY -0.15985 0.02600 -0.01141 -0.16070 -0.32303 15 1PZ 0.02444 -0.02540 -0.01022 -0.01098 0.01670 16 7 H 1S 0.28712 0.02358 0.20981 0.36651 0.32587 17 8 C 1S -0.12634 0.04598 0.28330 -0.06841 0.03427 18 1PX 0.11451 -0.02573 -0.01732 0.02602 -0.19927 19 1PY -0.02083 0.04419 0.01982 0.15817 -0.03645 20 1PZ -0.08064 0.31888 -0.08082 0.14711 0.01530 21 9 H 1S 0.21486 -0.23378 -0.16114 -0.03312 -0.16111 22 10 H 1S 0.03831 0.25067 -0.25764 0.18202 -0.06334 23 11 C 1S -0.12865 0.01849 0.05138 0.03219 0.14523 24 1PX -0.14946 -0.07364 0.01639 0.13683 0.04008 25 1PY 0.21210 0.23741 0.08465 -0.07574 -0.14668 26 1PZ -0.18869 -0.25274 0.02685 0.23816 -0.06341 27 12 H 1S -0.12416 -0.26847 -0.01037 0.19535 -0.14782 28 13 H 1S 0.37430 0.27139 0.00203 -0.19445 -0.19178 29 14 C 1S -0.12862 -0.01842 -0.05141 0.03212 -0.14518 30 1PX 0.14940 -0.07363 0.01650 -0.13687 0.03984 31 1PY 0.21200 -0.23753 -0.08456 -0.07607 0.14665 32 1PZ 0.18861 -0.25274 0.02702 -0.23820 -0.06372 33 15 H 1S -0.12411 0.26846 0.01024 0.19545 0.14804 34 16 H 1S 0.37415 -0.27153 -0.00186 -0.19463 0.19155 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S 0.37864 -0.10771 0.07021 0.30937 2 1PX 0.18798 0.06577 0.03346 0.17655 3 1PY 0.04363 0.05305 -0.08485 0.02559 4 1PZ 0.09202 0.01186 -0.09179 0.05252 5 2 H 1S -0.34372 0.04483 -0.00536 -0.25731 6 3 H 1S -0.30955 0.03084 -0.10589 -0.25765 7 4 C 1S -0.14764 -0.06199 0.04986 0.23641 8 1PX -0.14454 -0.09667 0.04288 -0.23028 9 1PY -0.02920 -0.23131 0.03656 0.20093 10 1PZ -0.02340 -0.01041 0.02337 -0.01840 11 5 H 1S 0.18904 0.24400 -0.07367 -0.18781 12 6 C 1S -0.14762 0.06213 0.04993 -0.23648 13 1PX 0.14490 -0.09684 -0.04301 -0.23018 14 1PY -0.02947 0.23135 0.03680 -0.20101 15 1PZ 0.02342 -0.01039 -0.02339 -0.01841 16 7 H 1S 0.18942 -0.24421 -0.07394 0.18791 17 8 C 1S 0.37887 0.10745 0.07032 -0.30937 18 1PX -0.18826 0.06591 -0.03336 0.17657 19 1PY 0.04354 -0.05302 -0.08493 -0.02553 20 1PZ -0.09197 0.01174 0.09183 0.05250 21 9 H 1S -0.30992 -0.03053 -0.10593 0.25768 22 10 H 1S -0.34388 -0.04471 -0.00538 0.25729 23 11 C 1S -0.00604 0.38497 -0.36132 0.11619 24 1PX -0.05951 0.00736 -0.12247 -0.05377 25 1PY -0.01830 -0.10898 0.09221 -0.10918 26 1PZ -0.08654 -0.07702 0.25036 -0.03903 27 12 H 1S -0.05758 -0.31251 0.41628 -0.10833 28 13 H 1S 0.04472 -0.29758 0.25460 -0.10305 29 14 C 1S -0.00646 -0.38449 -0.36187 -0.11617 30 1PX 0.05957 0.00721 0.12248 -0.05380 31 1PY -0.01805 0.10889 0.09239 0.10916 32 1PZ 0.08641 -0.07661 -0.25048 -0.03901 33 15 H 1S -0.05719 0.31187 0.41674 0.10829 34 16 H 1S 0.04514 0.29731 0.25503 0.10304 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04522 1.05373 3 1PY -0.00928 0.00680 0.98993 4 1PZ 0.01068 -0.02102 -0.01997 1.13077 5 2 H 1S 0.50234 0.25387 -0.10178 0.79629 0.86094 6 3 H 1S 0.50840 0.66918 0.08179 -0.50368 0.02184 7 4 C 1S 0.23081 -0.28238 0.39317 -0.03088 -0.00015 8 1PX 0.21615 -0.15613 0.34607 -0.03045 -0.00176 9 1PY -0.37393 0.38494 -0.46649 0.04558 0.00215 10 1PZ 0.01537 -0.02507 0.02610 0.14616 0.04106 11 5 H 1S -0.02031 0.01854 -0.02249 0.00531 0.00898 12 6 C 1S 0.00064 0.00968 -0.00126 -0.00111 0.01569 13 1PX -0.00822 0.02026 -0.02485 0.00461 0.02782 14 1PY 0.00950 0.00431 0.01302 -0.00014 0.00026 15 1PZ -0.00394 0.01091 0.00428 -0.07085 -0.10742 16 7 H 1S 0.04600 -0.05110 0.06768 -0.00575 -0.00384 17 8 C 1S -0.01992 0.02068 -0.00822 0.00413 0.00073 18 1PX -0.02067 0.02055 -0.00836 0.00450 0.00044 19 1PY -0.00822 0.00837 -0.02740 -0.00057 0.00324 20 1PZ -0.00414 0.00450 0.00057 0.00469 0.00864 21 9 H 1S 0.00648 -0.00512 -0.00095 0.00317 0.01106 22 10 H 1S 0.00073 -0.00044 0.00324 -0.00864 -0.01257 23 11 C 1S 0.20019 -0.24384 -0.34584 -0.11792 0.00228 24 1PX 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-0.01954 0.01719 0.00672 0.00172 17 8 C 1S 0.00648 0.00064 0.00822 0.00950 0.00394 18 1PX 0.00512 -0.00968 0.02025 -0.00431 0.01091 19 1PY -0.00095 -0.00126 0.02485 0.01303 -0.00427 20 1PZ -0.00317 0.00112 0.00460 0.00015 -0.07085 21 9 H 1S -0.00072 0.02909 -0.03370 0.00073 -0.08184 22 10 H 1S 0.01106 0.01569 -0.02782 0.00025 0.10742 23 11 C 1S -0.00942 -0.00004 0.00431 0.00578 -0.00311 24 1PX 0.00299 0.00662 0.01039 0.01065 0.00757 25 1PY -0.00845 -0.00628 -0.01222 0.01735 -0.00774 26 1PZ -0.00448 0.00628 0.00396 0.00013 -0.00845 27 12 H 1S -0.01283 -0.00161 -0.00380 0.00191 0.00794 28 13 H 1S 0.00501 0.03628 0.02946 -0.04841 -0.00417 29 14 C 1S 0.03355 -0.02270 0.00739 0.01465 -0.01529 30 1PX 0.05798 -0.00672 -0.02201 0.01604 0.01368 31 1PY -0.00131 -0.01596 0.01601 0.00095 -0.01874 32 1PZ -0.01730 0.01130 -0.00227 -0.01016 0.00683 33 15 H 1S 0.00579 0.00057 -0.00332 -0.00145 0.00953 34 16 H 1S -0.01137 0.00967 -0.00075 -0.00545 0.00491 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S -0.01954 1.10973 13 1PX -0.01719 -0.04116 0.99959 14 1PY 0.00672 0.04518 -0.03500 1.02897 15 1PZ -0.00172 -0.00066 0.00119 -0.00288 1.01836 16 7 H 1S -0.01712 0.56868 -0.41794 0.68296 -0.03004 17 8 C 1S 0.04600 0.23080 -0.21607 -0.37398 -0.01540 18 1PX 0.05108 0.28229 -0.15598 -0.38487 -0.02509 19 1PY 0.06770 0.39322 -0.34600 -0.46665 -0.02615 20 1PZ 0.00576 0.03091 -0.03047 -0.04562 0.14616 21 9 H 1S -0.00801 -0.00584 -0.00458 0.00487 0.02944 22 10 H 1S -0.00384 -0.00015 0.00176 0.00215 -0.04106 23 11 C 1S 0.03288 -0.02270 -0.00740 0.01465 0.01529 24 1PX 0.03021 0.00672 -0.02200 -0.01605 0.01367 25 1PY 0.05194 -0.01596 -0.01602 0.00094 0.01873 26 1PZ 0.01596 -0.01129 -0.00228 0.01015 0.00683 27 12 H 1S 0.00235 0.00057 0.00332 -0.00145 -0.00953 28 13 H 1S -0.01101 0.00967 0.00075 -0.00545 -0.00490 29 14 C 1S 0.00915 -0.00004 -0.00431 0.00578 0.00311 30 1PX 0.00195 -0.00662 0.01039 -0.01065 0.00757 31 1PY 0.00383 -0.00628 0.01222 0.01735 0.00775 32 1PZ -0.00498 -0.00628 0.00396 -0.00013 -0.00845 33 15 H 1S -0.00045 -0.00162 0.00380 0.00191 -0.00794 34 16 H 1S 0.00894 0.03627 -0.02945 -0.04841 0.00416 16 17 18 19 20 16 7 H 1S 0.86797 17 8 C 1S -0.02031 1.08176 18 1PX -0.01853 -0.04521 1.05374 19 1PY -0.02249 -0.00929 -0.00679 0.98993 20 1PZ -0.00531 -0.01069 -0.02103 0.01997 1.13076 21 9 H 1S -0.00879 0.50840 -0.66924 0.08165 0.50363 22 10 H 1S 0.00899 0.50234 -0.25378 -0.10184 -0.79631 23 11 C 1S 0.00915 -0.00373 -0.00568 0.00299 0.00952 24 1PX -0.00195 0.00562 0.01581 -0.01826 -0.00456 25 1PY 0.00383 -0.00607 0.00741 0.01371 -0.01157 26 1PZ 0.00498 0.01209 -0.00723 -0.00462 0.00092 27 12 H 1S -0.00045 -0.00902 -0.00387 0.01296 -0.00689 28 13 H 1S 0.00894 0.03533 0.03328 -0.05109 0.01383 29 14 C 1S 0.03287 0.20018 0.24389 -0.34578 0.11794 30 1PX -0.03022 -0.21030 -0.13425 0.33478 -0.12124 31 1PY 0.05193 0.36590 0.36018 -0.45901 0.18551 32 1PZ -0.01596 -0.12927 -0.12687 0.19246 0.00716 33 15 H 1S 0.00235 0.00030 -0.00097 0.00636 -0.00801 34 16 H 1S -0.01101 -0.01011 -0.01047 0.00310 -0.00170 21 22 23 24 25 21 9 H 1S 0.86747 22 10 H 1S 0.02183 0.86094 23 11 C 1S 0.03355 -0.00163 1.08549 24 1PX -0.05798 0.00450 0.01504 1.00757 25 1PY -0.00132 0.00536 -0.03554 -0.03968 1.03962 26 1PZ 0.01730 0.00142 -0.02750 0.02913 -0.03517 27 12 H 1S 0.00579 0.01039 0.50641 -0.07865 0.00704 28 13 H 1S -0.01137 0.00232 0.51239 0.41670 -0.68750 29 14 C 1S -0.00941 0.00228 0.20059 -0.40138 0.01656 30 1PX -0.00299 0.00767 0.40138 -0.60099 0.00794 31 1PY -0.00845 -0.00110 0.01663 -0.00806 0.08800 32 1PZ 0.00448 0.00845 -0.18186 0.31596 -0.00251 33 15 H 1S -0.01282 0.06111 0.00275 0.00587 0.00615 34 16 H 1S 0.00501 -0.01438 -0.00980 0.00538 -0.00663 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S -0.84298 0.86755 28 13 H 1S 0.25518 0.01557 0.87796 29 14 C 1S 0.18187 0.00275 -0.00980 1.08549 30 1PX 0.31598 -0.00587 -0.00538 -0.01503 1.00755 31 1PY 0.00256 0.00614 -0.00663 -0.03554 0.03967 32 1PZ -0.06749 0.00808 0.00639 0.02751 0.02912 33 15 H 1S -0.00808 0.06390 -0.00651 0.50642 0.07862 34 16 H 1S -0.00639 -0.00651 -0.00375 0.51240 -0.41656 31 32 33 34 31 1PY 1.03964 32 1PZ 0.03517 1.11258 33 15 H 1S 0.00712 0.84297 0.86755 34 16 H 1S -0.68759 -0.25516 0.01556 0.87796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.00000 1.05373 3 1PY 0.00000 0.00000 0.98993 4 1PZ 0.00000 0.00000 0.00000 1.13077 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86094 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 0.86746 7 4 C 1S 0.00000 1.10973 8 1PX 0.00000 0.00000 0.99957 9 1PY 0.00000 0.00000 0.00000 1.02898 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01835 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 0.99959 14 1PY 0.00000 0.00000 0.00000 1.02897 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 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 1.05374 19 1PY 0.00000 0.00000 0.00000 0.98993 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13076 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 0.86094 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00757 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03962 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 1.00755 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 1.03964 32 1PZ 0.00000 1.11258 33 15 H 1S 0.00000 0.00000 0.86755 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05373 3 1PY 0.98993 4 1PZ 1.13077 5 2 H 1S 0.86094 6 3 H 1S 0.86746 7 4 C 1S 1.10973 8 1PX 0.99957 9 1PY 1.02898 10 1PZ 1.01835 11 5 H 1S 0.86797 12 6 C 1S 1.10973 13 1PX 0.99959 14 1PY 1.02897 15 1PZ 1.01836 16 7 H 1S 0.86797 17 8 C 1S 1.08176 18 1PX 1.05374 19 1PY 0.98993 20 1PZ 1.13076 21 9 H 1S 0.86747 22 10 H 1S 0.86094 23 11 C 1S 1.08549 24 1PX 1.00757 25 1PY 1.03962 26 1PZ 1.11258 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08549 30 1PX 1.00755 31 1PY 1.03964 32 1PZ 1.11258 33 15 H 1S 0.86755 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256194 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860940 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156638 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156648 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 4.256199 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860937 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245270 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867554 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 0.877961 0.000000 0.000000 0.000000 14 C 0.000000 4.245266 0.000000 0.000000 15 H 0.000000 0.000000 0.867553 0.000000 16 H 0.000000 0.000000 0.000000 0.877962 Mulliken charges: 1 1 C -0.256194 2 H 0.139060 3 H 0.132537 4 C -0.156638 5 H 0.132026 6 C -0.156648 7 H 0.132026 8 C -0.256199 9 H 0.132533 10 H 0.139063 11 C -0.245270 12 H 0.132446 13 H 0.122039 14 C -0.245266 15 H 0.132447 16 H 0.122038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015403 4 C -0.024612 6 C -0.024622 8 C 0.015397 11 C 0.009214 14 C 0.009220 APT charges: 1 1 C -0.292142 2 H 0.132877 3 H 0.134526 4 C -0.129105 5 H 0.139656 6 C -0.129132 7 H 0.139661 8 C -0.292143 9 H 0.134522 10 H 0.132878 11 C -0.217293 12 H 0.117542 13 H 0.113937 14 C -0.217293 15 H 0.117545 16 H 0.113937 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024740 4 C 0.010550 6 C 0.010529 8 C -0.024743 11 C 0.014186 14 C 0.014190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3717 Z= 0.0000 Tot= 0.3717 N-N= 1.464418774134D+02 E-N=-2.509585811741D+02 KE=-2.116776252350D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074192 -1.102629 2 O -0.949927 -0.977658 3 O -0.943727 -0.961584 4 O -0.789551 -0.800006 5 O -0.765557 -0.783390 6 O -0.643681 -0.666768 7 O -0.613942 -0.609342 8 O -0.552652 -0.577857 9 O -0.528769 -0.535130 10 O -0.508132 -0.473782 11 O -0.486564 -0.479526 12 O -0.478260 -0.493971 13 O -0.472671 -0.473748 14 O -0.418426 -0.440382 15 O -0.411943 -0.427103 16 O -0.401296 -0.410097 17 O -0.345600 -0.370909 18 V 0.055737 -0.251852 19 V 0.151705 -0.185179 20 V 0.153762 -0.180237 21 V 0.169448 -0.180537 22 V 0.173647 -0.189194 23 V 0.182560 -0.194467 24 V 0.209049 -0.223867 25 V 0.213399 -0.229219 26 V 0.218698 -0.234944 27 V 0.224118 -0.217972 28 V 0.228369 -0.225503 29 V 0.233954 -0.211883 30 V 0.237616 -0.187450 31 V 0.239423 -0.235691 32 V 0.241701 -0.235152 33 V 0.244135 -0.229703 34 V 0.246819 -0.202483 Total kinetic energy from orbitals=-2.116776252350D+01 Exact polarizability: 59.568 0.002 39.688 2.193 0.001 28.852 Approx polarizability: 42.263 0.001 26.398 1.782 0.000 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 --- -2.8735 -2.4765 -2.2800 0.0114 0.0193 0.1652 Low frequencies --- 119.3301 243.5942 343.3218 Diagonal vibrational polarizability: 3.6272359 1.9679271 6.5530534 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 -- 119.3300 243.5942 343.3218 Red. masses -- 1.7421 1.7373 1.8423 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8571 0.2429 0.0135 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 -0.17 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 0.01 -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 -0.01 -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 -- 469.4594 480.1000 672.1872 Red. masses -- 2.7737 4.2416 1.7009 Frc consts -- 0.3602 0.5760 0.4528 IR Inten -- 7.2745 0.2505 43.4852 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 -- 763.9730 806.1681 918.5196 Red. masses -- 1.3112 1.3468 2.3140 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.2959 6.5397 18.5087 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 -0.03 -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 -- 929.1800 942.4546 960.7096 Red. masses -- 1.6650 1.5034 1.9413 Frc consts -- 0.8470 0.7867 1.0557 IR Inten -- 5.9410 4.4356 0.6172 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 -0.15 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 0.07 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 -- 995.0534 1027.9031 1071.6921 Red. masses -- 1.9161 2.1215 2.0041 Frc consts -- 1.1178 1.3207 1.3562 IR Inten -- 15.7949 9.1553 0.9080 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 0.05 -0.17 -0.01 0.29 -0.33 -0.06 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 0.01 -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 -- 1108.9077 1122.2499 1156.1575 Red. masses -- 1.1195 1.2311 1.1447 Frc consts -- 0.8111 0.9135 0.9015 IR Inten -- 4.2307 1.7867 0.9649 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 -- 1168.7672 1184.4744 1193.3145 Red. masses -- 1.2398 1.4380 1.3886 Frc consts -- 0.9978 1.1886 1.1650 IR Inten -- 0.1103 1.4562 0.1894 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 -- 1226.0111 1268.1774 1269.7390 Red. masses -- 1.0650 1.0977 1.1222 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9950 58.6936 0.0083 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 -- 1283.5089 1289.0018 1293.2623 Red. masses -- 2.0726 1.1006 1.2394 Frc consts -- 2.0117 1.0774 1.2213 IR Inten -- 0.0390 19.3781 8.7633 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 -0.24 -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 -- 1308.1682 1323.8242 1344.8290 Red. masses -- 1.8247 1.2996 1.7430 Frc consts -- 1.8398 1.3420 1.8573 IR Inten -- 11.6392 4.0040 25.1798 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 0.00 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 0.01 -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 -0.35 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 -0.35 0.27 -0.15 -0.04 0.24 -0.19 0.06 31 32 33 A A A Frequencies -- 1354.3389 1801.1367 2663.7100 Red. masses -- 2.0044 9.2583 1.0776 Frc consts -- 2.1662 17.6961 4.5049 IR Inten -- 1.0875 0.6451 1.2943 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 0.16 -0.05 0.38 3 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 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 0.02 0.19 0.06 0.29 -0.03 -0.18 10 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.15 -0.05 -0.37 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 0.23 -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 -- 2665.6193 2678.0628 2686.6136 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5902 4.6343 IR Inten -- 26.5790 10.3772 77.6822 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 0.44 -0.12 0.04 -0.29 0.08 -0.02 0.17 3 1 -0.35 -0.03 0.21 0.28 0.03 -0.17 -0.20 -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 -0.35 0.03 0.22 -0.28 0.03 0.17 -0.21 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 -- 2738.6607 2740.0993 2743.7560 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6287 4.6406 4.6336 IR Inten -- 57.6076 2.5144 25.3384 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 0.15 -0.06 0.44 0.15 -0.06 0.44 -0.01 0.00 -0.04 3 1 0.42 0.05 -0.30 0.41 0.05 -0.29 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 -0.04 -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 0.41 -0.05 -0.30 -0.41 0.05 0.30 0.00 0.00 0.00 10 1 0.15 0.06 0.44 -0.15 -0.06 -0.45 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 0.45 16 1 0.05 0.09 0.03 -0.02 -0.04 -0.01 -0.26 -0.44 -0.15 40 41 42 A A A Frequencies -- 2745.8170 2747.7632 2759.5814 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7374 4.6931 4.8327 IR Inten -- 83.6336 25.4002 48.9085 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 0.05 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 0.03 0.10 0.17 0.01 0.37 0.58 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 0.10 -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 0.04 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 0.03 -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 -- 383.07005 397.40575 709.19756 X 1.00000 0.00006 0.00247 Y -0.00006 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71126 4.54131 2.54477 Zero-point vibrational energy 356542.2 (Joules/Mol) 85.21563 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.69 350.48 493.96 675.45 690.76 (Kelvin) 967.13 1099.19 1159.89 1321.54 1336.88 1355.98 1382.25 1431.66 1478.92 1541.92 1595.47 1614.67 1663.45 1681.59 1704.19 1716.91 1763.95 1824.62 1826.87 1846.68 1854.58 1860.71 1882.16 1904.69 1934.91 1948.59 2591.43 3832.48 3835.23 3853.13 3865.43 3940.32 3942.39 3947.65 3950.61 3953.41 3970.42 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.906 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.630 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725165D-49 -49.139563 -113.148026 Total V=0 0.210790D+14 13.323850 30.679298 Vib (Bot) 0.210937D-61 -61.675847 -142.013886 Vib (Bot) 1 0.171281D+01 0.233708 0.538133 Vib (Bot) 2 0.803622D+00 -0.094948 -0.218626 Vib (Bot) 3 0.539709D+00 -0.267840 -0.616725 Vib (Bot) 4 0.359458D+00 -0.444352 -1.023157 Vib (Bot) 5 0.348328D+00 -0.458012 -1.054611 Vib (V=0) 0.613149D+01 0.787566 1.813439 Vib (V=0) 1 0.228429D+01 0.358752 0.826057 Vib (V=0) 2 0.144647D+01 0.160310 0.369127 Vib (V=0) 3 0.123572D+01 0.091921 0.211655 Vib (V=0) 4 0.111580D+01 0.047587 0.109572 Vib (V=0) 5 0.110937D+01 0.045077 0.103793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117621D+06 5.070486 11.675226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003100 0.000008051 0.000001158 2 1 0.000000083 0.000001366 0.000000941 3 1 -0.000002988 0.000003507 -0.000000907 4 6 0.000018678 0.000002129 -0.000001887 5 1 -0.000000369 -0.000006703 0.000003115 6 6 -0.000001214 -0.000011714 -0.000001980 7 1 -0.000006739 0.000010339 -0.000002440 8 6 0.000002533 -0.000000897 0.000000582 9 1 -0.000006671 0.000001470 0.000003217 10 1 0.000001287 0.000000043 0.000002759 11 6 -0.000019552 0.000000113 0.000004985 12 1 0.000007556 -0.000003224 -0.000003246 13 1 0.000001818 -0.000002820 -0.000003269 14 6 0.000019312 0.000017060 -0.000013019 15 1 -0.000004520 -0.000006336 0.000006230 16 1 -0.000006114 -0.000012383 0.000003760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019552 RMS 0.000007263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012411 RMS 0.000003388 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03286 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06831 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15896 0.24479 0.24781 0.25343 0.25397 Eigenvalues --- 0.25458 0.25486 0.25958 0.27120 0.27346 Eigenvalues --- 0.27977 0.32127 0.36331 0.36526 0.38198 Eigenvalues --- 0.43745 0.71700 Angle between quadratic step and forces= 68.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R2 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R3 2.83620 -0.00001 0.00000 -0.00002 -0.00002 2.83618 R4 2.90479 0.00001 0.00000 0.00002 0.00002 2.90481 R5 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05698 R6 2.52648 0.00001 0.00000 0.00001 0.00001 2.52649 R7 2.05693 0.00001 0.00000 0.00005 0.00005 2.05698 R8 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R9 2.09355 0.00001 0.00000 0.00003 0.00003 2.09358 R10 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R11 2.90481 0.00000 0.00000 -0.00001 -0.00001 2.90481 R12 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R13 2.08763 0.00000 0.00000 0.00002 0.00002 2.08765 R14 2.90006 -0.00001 0.00000 -0.00006 -0.00006 2.90000 R15 2.09199 0.00001 0.00000 0.00003 0.00003 2.09202 R16 2.08759 0.00001 0.00000 0.00006 0.00006 2.08765 A1 1.84899 0.00000 0.00000 0.00002 0.00002 1.84901 A2 1.89552 0.00000 0.00000 0.00001 0.00001 1.89553 A3 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A4 1.92058 0.00000 0.00000 -0.00005 -0.00005 1.92053 A5 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A6 1.96372 0.00000 0.00000 0.00002 0.00002 1.96373 A7 2.00584 0.00000 0.00000 -0.00001 -0.00001 2.00583 A8 2.15387 0.00000 0.00000 -0.00002 -0.00002 2.15385 A9 2.12337 0.00001 0.00000 0.00003 0.00003 2.12340 A10 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A11 2.15383 0.00000 0.00000 0.00002 0.00002 2.15385 A12 2.00584 0.00000 0.00000 -0.00001 -0.00001 2.00583 A13 1.92054 0.00000 0.00000 -0.00001 -0.00001 1.92053 A14 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A15 1.96371 0.00000 0.00000 0.00002 0.00002 1.96373 A16 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A17 1.91459 0.00000 0.00000 0.00001 0.00001 1.91460 A18 1.91686 0.00000 0.00000 -0.00001 -0.00001 1.91684 A19 1.91185 0.00000 0.00000 -0.00002 -0.00002 1.91183 A20 1.92148 0.00000 0.00000 -0.00001 -0.00001 1.92148 A21 1.93520 0.00000 0.00000 0.00001 0.00001 1.93521 A22 1.85608 0.00000 0.00000 -0.00009 -0.00009 1.85599 A23 1.91293 0.00001 0.00000 0.00008 0.00008 1.91302 A24 1.92463 0.00000 0.00000 0.00002 0.00002 1.92465 A25 1.93517 0.00000 0.00000 0.00004 0.00004 1.93521 A26 1.91182 0.00000 0.00000 0.00001 0.00001 1.91183 A27 1.92146 0.00000 0.00000 0.00002 0.00002 1.92148 A28 1.91298 0.00000 0.00000 0.00004 0.00004 1.91302 A29 1.92462 0.00000 0.00000 0.00002 0.00002 1.92465 A30 1.85613 0.00000 0.00000 -0.00014 -0.00014 1.85599 D1 1.27776 0.00000 0.00000 -0.00007 -0.00007 1.27768 D2 -1.84783 0.00000 0.00000 -0.00005 -0.00005 -1.84788 D3 -0.73890 0.00000 0.00000 -0.00008 -0.00008 -0.73898 D4 2.41870 0.00000 0.00000 -0.00005 -0.00005 2.41865 D5 -2.87965 0.00000 0.00000 -0.00005 -0.00005 -2.87970 D6 0.27795 0.00000 0.00000 -0.00002 -0.00002 0.27793 D7 -2.82779 0.00000 0.00000 0.00013 0.00013 -2.82766 D8 -0.79266 0.00000 0.00000 0.00001 0.00001 -0.79266 D9 1.34195 0.00000 0.00000 0.00003 0.00003 1.34198 D10 -0.80234 0.00000 0.00000 0.00016 0.00016 -0.80218 D11 1.23278 0.00000 0.00000 0.00004 0.00004 1.23282 D12 -2.91579 0.00000 0.00000 0.00006 0.00006 -2.91573 D13 1.34177 0.00000 0.00000 0.00010 0.00010 1.34187 D14 -2.90629 0.00000 0.00000 -0.00002 -0.00002 -2.90631 D15 -0.77168 0.00000 0.00000 0.00000 0.00000 -0.77168 D16 3.13288 0.00000 0.00000 0.00010 0.00010 3.13297 D17 -0.02581 0.00000 0.00000 0.00011 0.00011 -0.02570 D18 0.00834 0.00000 0.00000 0.00012 0.00012 0.00846 D19 3.13284 0.00000 0.00000 0.00013 0.00013 3.13297 D20 2.41879 0.00000 0.00000 -0.00015 -0.00015 2.41865 D21 -1.84771 0.00000 0.00000 -0.00016 -0.00016 -1.84788 D22 0.27810 0.00000 0.00000 -0.00017 -0.00017 0.27793 D23 -0.73884 0.00000 0.00000 -0.00014 -0.00014 -0.73898 D24 1.27784 0.00000 0.00000 -0.00016 -0.00016 1.27768 D25 -2.87954 0.00000 0.00000 -0.00016 -0.00016 -2.87970 D26 -0.77181 0.00000 0.00000 0.00014 0.00014 -0.77168 D27 1.34166 0.00000 0.00000 0.00021 0.00021 1.34187 D28 -2.90638 0.00000 0.00000 0.00006 0.00006 -2.90631 D29 -2.91586 0.00000 0.00000 0.00013 0.00013 -2.91573 D30 -0.80239 0.00000 0.00000 0.00021 0.00021 -0.80218 D31 1.23276 0.00000 0.00000 0.00006 0.00006 1.23282 D32 1.34184 0.00000 0.00000 0.00014 0.00014 1.34198 D33 -2.82787 0.00000 0.00000 0.00022 0.00022 -2.82766 D34 -0.79272 0.00000 0.00000 0.00007 0.00007 -0.79266 D35 1.03533 0.00000 0.00000 -0.00007 -0.00007 1.03526 D36 -1.07745 0.00000 0.00000 -0.00013 -0.00013 -1.07759 D37 -3.11513 0.00000 0.00000 0.00000 0.00000 -3.11513 D38 -1.07748 0.00000 0.00000 -0.00011 -0.00011 -1.07759 D39 3.09292 0.00000 0.00000 -0.00017 -0.00017 3.09275 D40 1.05524 0.00000 0.00000 -0.00004 -0.00004 1.05520 D41 -3.11507 0.00000 0.00000 -0.00006 -0.00006 -3.11513 D42 1.05532 0.00000 0.00000 -0.00012 -0.00012 1.05520 D43 -0.98236 0.00000 0.00000 0.00001 0.00001 -0.98235 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-4.650279D-09 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) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5009 -DE/DX = 0.0 ! ! R4 R(1,11) 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(8,14) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -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) 1.107 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9391 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6054 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.8264 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0413 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.6987 -DE/DX = 0.0 ! ! A6 A(4,1,11) 112.5127 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9262 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4074 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6599 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6621 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4054 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.926 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.0391 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.6059 -DE/DX = 0.0 ! ! A15 A(6,8,14) 112.5125 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9408 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.6976 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.8277 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.5412 -DE/DX = 0.0 ! ! A20 A(1,11,13) 110.0927 -DE/DX = 0.0 ! ! A21 A(1,11,14) 110.879 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3457 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6031 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2731 -DE/DX = 0.0 ! ! A25 A(8,14,11) 110.8771 -DE/DX = 0.0 ! ! A26 A(8,14,15) 109.5393 -DE/DX = 0.0 ! ! A27 A(8,14,16) 110.0913 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6058 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2728 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3486 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.21 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.8726 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3361 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5813 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -164.992 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 15.9254 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -162.0202 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -45.4163 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 76.8879 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -45.9707 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 70.6332 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -167.0626 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 76.8777 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -166.5184 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -44.2142 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5005 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4788 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4779 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.4985 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 138.5867 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -105.866 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 15.9338 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -42.3325 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 73.2148 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -164.9854 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -44.2217 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 76.8712 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -166.5232 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -167.0664 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -45.9735 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 70.6321 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 76.8819 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -162.0252 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -45.4197 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 59.3203 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -61.7334 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -178.4839 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -61.7351 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.2112 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4607 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -178.4806 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4657 -DE/DX = 0.0 ! ! 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HARRISON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 14:51:39 2017.