Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7744. 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 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77054 -1.26419 -0.0355 C 0.77022 -1.16438 -0.31558 H -1.28543 -1.74421 -0.95549 H 0.96496 -1.08433 -1.45563 H 1.31191 -2.13313 0.03167 H -0.97237 -1.97278 0.85191 C 1.39462 0.07427 0.37827 C -1.43461 0.11467 0.25823 C -0.64864 1.30144 -0.20988 C 0.68901 1.30126 -0.12985 H 2.48452 0.12746 0.18415 H -2.46447 0.12814 -0.17595 H -1.22393 2.14293 -0.58641 H 1.30454 2.14259 -0.42636 H 1.27368 -0.00278 1.48903 H -1.57374 0.21767 1.36899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5692 estimate D2E/DX2 ! ! R2 R(1,3) 1.1584 estimate D2E/DX2 ! ! R3 R(1,6) 1.1534 estimate D2E/DX2 ! ! R4 R(1,8) 1.5584 estimate D2E/DX2 ! ! R5 R(2,4) 1.1593 estimate D2E/DX2 ! ! R6 R(2,5) 1.163 estimate D2E/DX2 ! ! R7 R(2,7) 1.551 estimate D2E/DX2 ! ! R8 R(7,10) 1.5039 estimate D2E/DX2 ! ! R9 R(7,11) 1.1083 estimate D2E/DX2 ! ! R10 R(7,15) 1.12 estimate D2E/DX2 ! ! R11 R(8,9) 1.4984 estimate D2E/DX2 ! ! R12 R(8,12) 1.1177 estimate D2E/DX2 ! ! R13 R(8,16) 1.1242 estimate D2E/DX2 ! ! R14 R(9,10) 1.34 estimate D2E/DX2 ! ! R15 R(9,13) 1.0867 estimate D2E/DX2 ! ! R16 R(10,14) 1.0838 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.7257 estimate D2E/DX2 ! ! A2 A(2,1,6) 110.3785 estimate D2E/DX2 ! ! A3 A(2,1,8) 113.3137 estimate D2E/DX2 ! ! A4 A(3,1,6) 106.1818 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.0827 estimate D2E/DX2 ! ! A6 A(6,1,8) 108.9046 estimate D2E/DX2 ! ! A7 A(1,2,4) 110.1723 estimate D2E/DX2 ! ! A8 A(1,2,5) 110.5524 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.4844 estimate D2E/DX2 ! ! A10 A(4,2,5) 105.837 estimate D2E/DX2 ! ! A11 A(4,2,7) 108.4907 estimate D2E/DX2 ! ! A12 A(5,2,7) 110.1302 estimate D2E/DX2 ! ! A13 A(2,7,10) 108.1524 estimate D2E/DX2 ! ! A14 A(2,7,11) 110.8468 estimate D2E/DX2 ! ! A15 A(2,7,15) 110.1981 estimate D2E/DX2 ! ! A16 A(10,7,11) 111.2886 estimate D2E/DX2 ! ! A17 A(10,7,15) 109.9109 estimate D2E/DX2 ! ! A18 A(11,7,15) 106.4505 estimate D2E/DX2 ! ! A19 A(1,8,9) 114.7326 estimate D2E/DX2 ! ! A20 A(1,8,12) 109.2733 estimate D2E/DX2 ! ! A21 A(1,8,16) 108.6662 estimate D2E/DX2 ! ! A22 A(9,8,12) 110.6338 estimate D2E/DX2 ! ! A23 A(9,8,16) 107.5187 estimate D2E/DX2 ! ! A24 A(12,8,16) 105.5855 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.3196 estimate D2E/DX2 ! ! A26 A(8,9,13) 116.3518 estimate D2E/DX2 ! ! A27 A(10,9,13) 123.3161 estimate D2E/DX2 ! ! A28 A(7,10,9) 119.2519 estimate D2E/DX2 ! ! A29 A(7,10,14) 117.3436 estimate D2E/DX2 ! ! A30 A(9,10,14) 123.3997 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 27.5167 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -89.114 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 148.0277 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 143.6098 estimate D2E/DX2 ! ! D5 D(6,1,2,5) 26.9791 estimate D2E/DX2 ! ! D6 D(6,1,2,7) -95.8792 estimate D2E/DX2 ! ! D7 D(8,1,2,4) -93.9486 estimate D2E/DX2 ! ! D8 D(8,1,2,5) 149.4207 estimate D2E/DX2 ! ! D9 D(8,1,2,7) 26.5624 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 19.4023 estimate D2E/DX2 ! ! D11 D(2,1,8,12) 144.2985 estimate D2E/DX2 ! ! D12 D(2,1,8,16) -100.9579 estimate D2E/DX2 ! ! D13 D(3,1,8,9) -101.8625 estimate D2E/DX2 ! ! D14 D(3,1,8,12) 23.0337 estimate D2E/DX2 ! ! D15 D(3,1,8,16) 137.7774 estimate D2E/DX2 ! ! D16 D(6,1,8,9) 142.6587 estimate D2E/DX2 ! ! D17 D(6,1,8,12) -92.4451 estimate D2E/DX2 ! ! D18 D(6,1,8,16) 22.2985 estimate D2E/DX2 ! ! D19 D(1,2,7,10) -58.4544 estimate D2E/DX2 ! ! D20 D(1,2,7,11) 179.29 estimate D2E/DX2 ! ! D21 D(1,2,7,15) 61.7109 estimate D2E/DX2 ! ! D22 D(4,2,7,10) 63.0384 estimate D2E/DX2 ! ! D23 D(4,2,7,11) -59.2172 estimate D2E/DX2 ! ! D24 D(4,2,7,15) -176.7963 estimate D2E/DX2 ! ! D25 D(5,2,7,10) 178.4461 estimate D2E/DX2 ! ! D26 D(5,2,7,11) 56.1906 estimate D2E/DX2 ! ! D27 D(5,2,7,15) -61.3886 estimate D2E/DX2 ! ! D28 D(2,7,10,9) 45.5368 estimate D2E/DX2 ! ! D29 D(2,7,10,14) -133.6958 estimate D2E/DX2 ! ! D30 D(11,7,10,9) 167.5213 estimate D2E/DX2 ! ! D31 D(11,7,10,14) -11.7114 estimate D2E/DX2 ! ! D32 D(15,7,10,9) -74.8082 estimate D2E/DX2 ! ! D33 D(15,7,10,14) 105.9591 estimate D2E/DX2 ! ! D34 D(1,8,9,10) -37.0877 estimate D2E/DX2 ! ! D35 D(1,8,9,13) 144.156 estimate D2E/DX2 ! ! D36 D(12,8,9,10) -161.2662 estimate D2E/DX2 ! ! D37 D(12,8,9,13) 19.9775 estimate D2E/DX2 ! ! D38 D(16,8,9,10) 83.9045 estimate D2E/DX2 ! ! D39 D(16,8,9,13) -94.8519 estimate D2E/DX2 ! ! D40 D(8,9,10,7) 2.6645 estimate D2E/DX2 ! ! D41 D(8,9,10,14) -178.1519 estimate D2E/DX2 ! ! D42 D(13,9,10,7) -178.6691 estimate D2E/DX2 ! ! D43 D(13,9,10,14) 0.5144 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 -0.770543 -1.264194 -0.035503 2 6 0 0.770217 -1.164375 -0.315580 3 1 0 -1.285430 -1.744209 -0.955485 4 1 0 0.964958 -1.084325 -1.455626 5 1 0 1.311912 -2.133132 0.031674 6 1 0 -0.972372 -1.972778 0.851906 7 6 0 1.394621 0.074270 0.378266 8 6 0 -1.434606 0.114665 0.258229 9 6 0 -0.648644 1.301442 -0.209880 10 6 0 0.689012 1.301262 -0.129853 11 1 0 2.484517 0.127462 0.184154 12 1 0 -2.464473 0.128135 -0.175954 13 1 0 -1.223929 2.142933 -0.586413 14 1 0 1.304538 2.142592 -0.426361 15 1 0 1.273682 -0.002775 1.489032 16 1 0 -1.573740 0.217674 1.368994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569187 0.000000 3 H 1.158400 2.229657 0.000000 4 H 2.249681 1.159326 2.397881 0.000000 5 H 2.257473 1.162974 2.805696 1.852683 0.000000 6 H 1.153395 2.247922 1.848489 3.141226 2.432375 7 C 2.578881 1.550982 3.502632 2.211360 2.235976 8 C 1.558368 2.612747 2.225032 3.183203 3.556301 9 C 2.574443 2.846857 3.199596 3.138069 3.962124 10 C 2.953095 2.473955 3.722228 2.743145 3.494160 11 H 3.546882 2.203951 4.360554 2.542905 2.551184 12 H 2.197204 3.486158 2.345950 3.855985 4.406532 13 H 3.481031 3.871467 3.905108 3.995241 5.009716 14 H 4.008107 3.351686 4.700546 3.404070 4.300194 15 H 2.845038 2.204408 3.944276 3.152153 2.581429 16 H 2.194008 3.200310 3.055374 4.014806 3.954959 6 7 8 9 10 6 H 0.000000 7 C 3.165027 0.000000 8 C 2.218903 2.832060 0.000000 9 C 3.457269 2.454954 1.498433 0.000000 10 C 3.800445 1.503854 2.463407 1.340048 0.000000 11 H 4.099632 1.108324 3.919844 3.369004 2.168005 12 H 2.774292 3.899060 1.117731 2.162183 3.364940 13 H 4.367049 3.473727 2.207187 1.086663 2.139206 14 H 4.873865 2.221147 3.476214 2.137596 1.083801 15 H 3.054767 1.119984 2.977162 2.877954 2.159431 16 H 2.329614 3.132615 1.124174 2.126781 2.922456 11 12 13 14 15 11 H 0.000000 12 H 4.962074 0.000000 13 H 4.290509 2.401424 0.000000 14 H 2.413675 4.280909 2.533528 0.000000 15 H 1.784878 4.094279 3.892248 2.876158 0.000000 16 H 4.228644 1.785577 2.766334 3.900397 2.858464 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 -1.170137 -0.903312 -0.044437 2 6 0 0.304866 -1.364294 -0.316851 3 1 0 -1.817876 -1.163689 -0.968844 4 1 0 0.522092 -1.357168 -1.455622 5 1 0 0.459404 -2.463892 0.028853 6 1 0 -1.618771 -1.493701 0.839017 7 6 0 1.329234 -0.435089 0.385140 8 6 0 -1.294971 0.621502 0.251988 9 6 0 -0.131699 1.446760 -0.207413 10 6 0 1.115697 0.964803 -0.121106 11 1 0 2.366321 -0.777434 0.196375 12 1 0 -2.248348 1.005837 -0.186966 13 1 0 -0.363219 2.439787 -0.583090 14 1 0 1.994584 1.528760 -0.411167 15 1 0 1.182115 -0.465918 1.494991 16 1 0 -1.394241 0.765202 1.362512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877358 4.5068466 2.5736095 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.211238427965 -1.707013003871 -0.083973150570 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.576113778555 -2.578142679072 -0.598760850476 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 H3 Shell 3 S 6 bf 9 - 9 -3.435286889037 -2.199053700331 -1.830849561222 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 H4 Shell 4 S 6 bf 10 - 10 0.986610727172 -2.564675338939 -2.750725993165 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 H5 Shell 5 S 6 bf 11 - 11 0.868147440940 -4.656081935928 0.054524634323 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 H6 Shell 6 S 6 bf 12 - 12 -3.059033389735 -2.822685021045 1.585512427346 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 C7 Shell 7 SP 6 bf 13 - 16 2.511888457851 -0.822198234285 0.727809676770 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 C8 Shell 8 SP 6 bf 17 - 20 -2.447140694322 1.174468606781 0.476188993676 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 C9 Shell 9 SP 6 bf 21 - 24 -0.248875071169 2.733980195932 -0.391953124693 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 C10 Shell 10 SP 6 bf 25 - 28 2.108361199194 1.823212657640 -0.228856368310 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 H11 Shell 11 S 6 bf 29 - 29 4.471698753775 -1.469138018063 0.371095728305 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.248762472080 1.900756383967 -0.353314590319 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.686385128349 4.610528871627 -1.101879637336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.769216626022 2.888937289602 -0.776993045233 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.233873351492 -0.880456749362 2.825123715096 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 -2.634734473072 1.446022959726 2.574775263820 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6721662187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.552472177307E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0003 ********************************************************************** 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 -- -1.05883 -0.93475 -0.92477 -0.78460 -0.74560 Alpha occ. eigenvalues -- -0.62626 -0.61131 -0.57443 -0.50677 -0.49407 Alpha occ. eigenvalues -- -0.49136 -0.46896 -0.46332 -0.41804 -0.40891 Alpha occ. eigenvalues -- -0.39425 -0.34635 Alpha virt. eigenvalues -- 0.05476 0.14885 0.15527 0.17138 0.17173 Alpha virt. eigenvalues -- 0.18519 0.19593 0.20745 0.21243 0.22204 Alpha virt. eigenvalues -- 0.22520 0.22719 0.23061 0.23380 0.23802 Alpha virt. eigenvalues -- 0.24122 0.24606 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05883 -0.93475 -0.92477 -0.78460 -0.74560 1 1 C 1S 0.30485 0.22969 0.41923 -0.22704 -0.35621 2 1PX 0.07050 -0.09989 0.04811 -0.08261 0.19746 3 1PY 0.06717 0.12472 -0.05755 0.19625 -0.00726 4 1PZ 0.00635 0.02386 -0.00930 0.08539 -0.04632 5 2 C 1S 0.31694 -0.22198 0.39876 -0.24618 0.36256 6 1PX -0.00514 -0.15315 -0.08335 0.18918 0.15828 7 1PY 0.09416 -0.02772 -0.02016 0.08891 -0.09582 8 1PZ 0.04031 -0.03245 0.01897 0.09110 -0.04420 9 3 H 1S 0.10811 0.10548 0.18157 -0.13699 -0.19733 10 4 H 1S 0.12315 -0.09490 0.15590 -0.13971 0.19882 11 5 H 1S 0.10474 -0.09856 0.18220 -0.12680 0.21602 12 6 H 1S 0.11048 0.09806 0.18799 -0.10163 -0.22009 13 7 C 1S 0.36948 -0.45818 0.05686 0.37115 -0.02990 14 1PX -0.08258 -0.02342 -0.05143 0.12106 -0.09479 15 1PY 0.04839 0.00201 -0.17393 -0.00936 -0.25278 16 1PZ -0.04794 0.03284 -0.00643 0.09889 -0.04530 17 8 C 1S 0.35486 0.48182 0.04459 0.34635 0.05169 18 1PX 0.09378 -0.02082 -0.08832 -0.10062 0.09917 19 1PY -0.02239 0.01164 -0.17452 0.07604 0.26969 20 1PZ -0.02623 -0.01523 0.00966 0.07398 -0.02947 21 9 C 1S 0.39149 0.21363 -0.41386 -0.18408 0.26063 22 1PX 0.04439 -0.18736 -0.15111 -0.24473 -0.20574 23 1PY -0.11486 -0.01033 -0.02086 -0.07382 0.08350 24 1PZ 0.03742 0.02653 -0.00003 0.08446 -0.00936 25 10 C 1S 0.39645 -0.21000 -0.40008 -0.17169 -0.29707 26 1PX -0.11316 -0.11917 0.10482 0.12583 -0.18593 27 1PY -0.06027 0.13376 -0.12339 -0.22313 0.02539 28 1PZ 0.02309 -0.03322 0.01741 0.10959 -0.02412 29 11 H 1S 0.13089 -0.22300 0.02956 0.22429 -0.01479 30 12 H 1S 0.12618 0.23199 0.02658 0.20154 0.03345 31 13 H 1S 0.12490 0.11017 -0.18460 -0.10842 0.19482 32 14 H 1S 0.12669 -0.10685 -0.17734 -0.10214 -0.21684 33 15 H 1S 0.15194 -0.18308 0.03010 0.21339 -0.02806 34 16 H 1S 0.14455 0.20773 0.01888 0.20690 0.01784 6 7 8 9 10 O O O O O Eigenvalues -- -0.62626 -0.61131 -0.57443 -0.50677 -0.49407 1 1 C 1S 0.18623 0.04389 -0.06052 -0.01908 -0.07251 2 1PX -0.05076 -0.21581 0.05819 0.17872 -0.02821 3 1PY -0.13422 -0.13881 -0.13746 -0.27371 0.14973 4 1PZ 0.06241 -0.06165 0.39682 -0.22736 -0.20922 5 2 C 1S -0.18672 -0.01539 0.07427 0.01938 0.04562 6 1PX -0.08978 0.06743 -0.00237 -0.36444 0.03164 7 1PY 0.06759 -0.20326 -0.24644 -0.17267 -0.12925 8 1PZ 0.24769 -0.04693 0.26302 -0.08368 0.16819 9 3 H 1S 0.08874 0.15596 -0.24622 0.09649 0.07661 10 4 H 1S -0.25146 0.03460 -0.14187 0.01877 -0.09432 11 5 H 1S -0.08674 0.11748 0.24857 0.07676 0.15580 12 6 H 1S 0.17401 0.09376 0.21539 -0.08402 -0.20802 13 7 C 1S 0.18717 0.05775 -0.07563 -0.03561 -0.01248 14 1PX 0.00515 0.32562 -0.07781 0.01630 -0.25130 15 1PY -0.10887 -0.13994 -0.08921 0.36876 -0.08064 16 1PZ 0.30267 0.02379 0.18400 0.27873 0.37008 17 8 C 1S -0.21189 -0.01586 0.03831 -0.00109 0.04325 18 1PX 0.19367 -0.27232 -0.04351 0.12790 -0.33267 19 1PY -0.02266 0.11429 0.01103 0.34562 -0.05933 20 1PZ -0.08263 -0.08276 0.42935 0.00301 -0.29259 21 9 C 1S 0.25236 0.05894 -0.05532 -0.01613 -0.08157 22 1PX -0.04832 -0.10451 0.15906 -0.27850 0.23069 23 1PY 0.14162 0.39661 0.08371 -0.01880 -0.07389 24 1PZ -0.03358 -0.16270 0.13574 0.19325 -0.05884 25 10 C 1S -0.24062 -0.01610 0.06212 0.05299 0.05966 26 1PX -0.25645 0.30213 0.03290 0.23519 -0.12588 27 1PY -0.01184 0.19951 0.22762 -0.11774 0.18352 28 1PZ 0.09923 -0.10639 0.04676 0.23702 0.00624 29 11 H 1S 0.07991 0.25827 -0.08779 -0.12632 -0.21268 30 12 H 1S -0.19013 0.19757 -0.07048 0.00676 0.30964 31 13 H 1S 0.22389 0.32024 -0.03430 -0.02465 -0.12065 32 14 H 1S -0.27749 0.24013 0.12144 0.08239 0.02488 33 15 H 1S 0.28026 0.01859 0.10368 0.17214 0.28358 34 16 H 1S -0.16046 -0.03240 0.31421 0.02688 -0.17408 11 12 13 14 15 O O O O O Eigenvalues -- -0.49136 -0.46896 -0.46332 -0.41804 -0.40891 1 1 C 1S 0.05127 0.05051 0.01694 -0.01315 -0.01727 2 1PX 0.37467 0.16251 0.08050 -0.13239 -0.40526 3 1PY 0.14926 0.29820 0.13710 0.29122 0.07112 4 1PZ 0.13292 -0.09315 -0.20963 0.33187 -0.17506 5 2 C 1S 0.07814 -0.02144 0.02953 -0.01410 -0.01545 6 1PX -0.15859 -0.11982 -0.06150 0.10924 0.42685 7 1PY 0.31038 -0.16864 0.28171 -0.26317 -0.01143 8 1PZ 0.26602 -0.00347 -0.32870 -0.31201 0.11051 9 3 H 1S -0.23712 -0.04094 0.08413 -0.22150 0.28839 10 4 H 1S -0.17434 -0.02578 0.25618 0.25981 -0.03395 11 5 H 1S -0.13911 0.10022 -0.28026 0.13966 0.07531 12 6 H 1S -0.06611 -0.19597 -0.19377 0.12539 -0.02145 13 7 C 1S 0.00699 -0.08312 0.02703 -0.03051 0.01525 14 1PX -0.24860 0.36017 -0.05925 -0.01459 -0.35527 15 1PY -0.02014 -0.22279 -0.05839 0.32201 -0.10315 16 1PZ -0.04816 0.17872 0.23359 0.18653 -0.02639 17 8 C 1S 0.02013 0.10533 -0.02326 0.01819 -0.00161 18 1PX 0.02095 0.37783 -0.08397 0.05775 0.29886 19 1PY -0.09543 -0.21987 -0.16243 -0.32381 -0.00183 20 1PZ -0.14450 -0.08483 0.36777 -0.16296 0.07316 21 9 C 1S -0.05512 0.03022 -0.04094 0.02357 0.00840 22 1PX -0.23110 -0.06095 0.17155 -0.08655 -0.23378 23 1PY 0.21130 -0.21673 0.30289 0.12695 0.00752 24 1PZ -0.18333 0.07244 0.04317 -0.09509 0.12128 25 10 C 1S -0.00856 -0.04867 -0.07445 0.00366 0.00621 26 1PX 0.35320 0.10012 -0.01343 0.06327 0.23283 27 1PY 0.00522 0.30657 0.18054 -0.17203 0.04472 28 1PZ -0.12711 -0.09369 0.08369 0.13501 0.02226 29 11 H 1S -0.15970 0.25148 -0.04429 -0.13969 -0.24410 30 12 H 1S 0.01536 -0.22924 -0.11130 -0.07163 -0.24132 31 13 H 1S 0.20346 -0.15280 0.15303 0.16277 0.01758 32 14 H 1S 0.24230 0.18416 0.00056 -0.06176 0.18748 33 15 H 1S -0.00737 0.05926 0.20449 0.13208 0.03132 34 16 H 1S -0.10644 -0.05670 0.26186 -0.15710 0.03954 16 17 18 19 20 O O V V V Eigenvalues -- -0.39425 -0.34635 0.05476 0.14885 0.15527 1 1 C 1S -0.02126 0.04656 -0.03736 0.14874 0.07666 2 1PX -0.06276 0.03177 0.01487 0.14096 0.49282 3 1PY -0.23262 0.08546 -0.08644 0.31517 -0.39192 4 1PZ 0.27317 0.06474 -0.01995 0.04990 -0.12522 5 2 C 1S -0.00115 0.05198 0.04522 0.07087 -0.17111 6 1PX 0.08969 0.06135 0.07782 0.32651 0.51263 7 1PY 0.24935 0.10073 0.05393 0.24150 -0.15814 8 1PZ -0.28218 0.05008 0.04009 0.14512 -0.07211 9 3 H 1S -0.12375 -0.05612 0.01592 0.12057 0.04021 10 4 H 1S 0.25850 -0.01542 -0.00025 0.02907 -0.04629 11 5 H 1S -0.27270 -0.04060 -0.02742 0.14104 -0.09605 12 6 H 1S 0.29951 0.01836 0.01192 0.09288 0.03869 13 7 C 1S -0.02271 -0.00670 -0.01595 -0.05553 -0.03114 14 1PX -0.07075 0.02765 0.02057 0.22351 0.10548 15 1PY -0.21950 -0.05919 0.00525 0.43653 -0.03370 16 1PZ 0.20702 -0.16793 0.00277 0.08262 0.02194 17 8 C 1S 0.00065 -0.00967 0.01300 -0.05095 0.14208 18 1PX 0.05721 -0.04893 0.00627 0.13463 0.18912 19 1PY 0.25033 -0.03253 -0.02174 0.42560 -0.24289 20 1PZ -0.18942 -0.19716 0.00894 -0.00977 -0.11093 21 9 C 1S 0.00986 0.00376 -0.00304 -0.08345 -0.06534 22 1PX -0.09067 0.05538 -0.05383 0.15301 0.16124 23 1PY -0.23858 0.22038 -0.25209 0.15909 0.04974 24 1PZ 0.05322 0.58812 -0.63846 -0.09368 0.03071 25 10 C 1S -0.02282 0.00269 0.00485 -0.08759 0.01701 26 1PX 0.04806 0.03444 0.05234 0.00156 0.07737 27 1PY 0.24742 0.23162 0.24159 0.21897 -0.08551 28 1PZ -0.11700 0.59278 0.64178 -0.11975 -0.01882 29 11 H 1S -0.04167 0.06630 0.02816 -0.03122 -0.14107 30 12 H 1S 0.09524 0.09849 -0.04309 0.00783 0.14672 31 13 H 1S -0.19311 -0.01158 0.00715 -0.13116 0.08181 32 14 H 1S 0.16760 -0.00929 -0.00272 -0.12665 -0.05744 33 15 H 1S 0.17979 -0.17059 -0.10654 0.00717 0.03596 34 16 H 1S -0.13460 -0.19678 0.11882 0.01179 0.06246 21 22 23 24 25 V V V V V Eigenvalues -- 0.17138 0.17173 0.18519 0.19593 0.20745 1 1 C 1S -0.18630 -0.10599 -0.24385 0.04796 -0.13458 2 1PX -0.12196 -0.10448 -0.29406 0.09934 -0.00870 3 1PY -0.35266 -0.10918 -0.12732 -0.03486 -0.00238 4 1PZ -0.00045 -0.11095 0.06721 0.44811 0.06384 5 2 C 1S 0.17440 -0.09025 0.21901 -0.10520 -0.05026 6 1PX 0.07551 -0.23559 -0.16503 -0.05059 -0.06593 7 1PY 0.22797 -0.11156 0.13472 -0.28359 0.34436 8 1PZ 0.18043 -0.21246 0.30770 0.12063 -0.27703 9 3 H 1S 0.00266 -0.12464 0.05115 0.39165 0.13471 10 4 H 1S 0.03587 -0.13116 0.20174 0.23178 -0.24786 11 5 H 1S 0.02649 0.07757 -0.13514 -0.22343 0.43148 12 6 H 1S -0.11174 0.09468 -0.04713 -0.38305 0.03768 13 7 C 1S 0.00972 0.26245 -0.13031 0.11148 -0.05657 14 1PX 0.11002 -0.27577 0.15351 -0.18351 0.00957 15 1PY 0.46618 0.15758 -0.06635 0.06843 -0.03713 16 1PZ 0.01703 -0.32546 0.22258 -0.09551 -0.01449 17 8 C 1S 0.05920 0.20893 0.19549 0.02043 -0.03865 18 1PX -0.14678 0.29533 0.33307 0.14480 0.23378 19 1PY -0.43890 0.00894 -0.04263 0.04073 -0.09676 20 1PZ 0.01613 -0.23074 -0.17248 0.21623 0.31378 21 9 C 1S 0.12907 -0.16204 -0.11440 -0.03246 -0.01686 22 1PX -0.22957 0.20602 0.36625 -0.00822 0.12250 23 1PY -0.08167 0.23207 0.08284 0.03822 -0.16229 24 1PZ 0.11318 -0.10512 -0.01654 -0.06742 0.00503 25 10 C 1S -0.17586 -0.15900 0.05914 -0.05996 -0.10936 26 1PX -0.10521 -0.01652 0.21386 -0.04404 0.07720 27 1PY 0.28062 0.33511 -0.19528 0.12722 -0.06040 28 1PZ -0.15664 -0.07429 0.00342 -0.01252 0.05057 29 11 H 1S 0.05161 0.06430 -0.01524 0.09794 0.01364 30 12 H 1S -0.01750 -0.00672 0.08359 0.20293 0.39292 31 13 H 1S -0.05022 -0.09782 0.11391 -0.04177 0.18908 32 14 H 1S 0.05244 -0.06874 -0.15278 0.01720 0.06958 33 15 H 1S 0.00603 0.11785 -0.12987 -0.02437 0.05599 34 16 H 1S -0.02781 0.12432 0.06454 -0.24766 -0.27464 26 27 28 29 30 V V V V V Eigenvalues -- 0.21243 0.22204 0.22520 0.22719 0.23061 1 1 C 1S -0.08775 -0.04180 0.48807 -0.05311 -0.06206 2 1PX 0.13252 0.09197 -0.22916 0.07992 0.04063 3 1PY 0.03087 -0.13093 -0.23308 0.09155 -0.02102 4 1PZ -0.12961 0.35946 -0.05299 -0.11940 -0.17165 5 2 C 1S -0.18164 -0.22597 -0.19417 -0.36087 -0.21294 6 1PX 0.04119 -0.04556 0.07451 -0.13320 -0.05184 7 1PY 0.03077 0.27764 0.12089 0.02466 0.06603 8 1PZ 0.06147 -0.10037 0.00262 0.28311 0.21981 9 3 H 1S 0.02284 0.30377 -0.48547 -0.01803 -0.06511 10 4 H 1S 0.17295 0.04755 0.12860 0.48697 0.31721 11 5 H 1S 0.11364 0.39359 0.21632 0.16847 0.11102 12 6 H 1S 0.21056 -0.26432 -0.43548 0.15816 0.15459 13 7 C 1S -0.03453 -0.08927 0.09107 0.15146 -0.10777 14 1PX -0.37512 0.01017 -0.03505 0.05942 0.05346 15 1PY 0.09022 -0.12624 -0.02332 -0.02872 -0.06566 16 1PZ 0.35448 -0.03761 0.13200 -0.17699 -0.18905 17 8 C 1S -0.00910 0.02651 0.03631 -0.23831 0.24013 18 1PX 0.06250 -0.12794 0.06731 0.00859 -0.02901 19 1PY -0.02122 0.00440 0.08702 -0.08719 0.02467 20 1PZ -0.05388 -0.35821 0.08721 -0.03439 0.17494 21 9 C 1S -0.18910 -0.07357 0.01247 0.25204 -0.31917 22 1PX -0.06338 -0.05531 0.03648 0.11428 -0.18035 23 1PY 0.03764 0.08037 0.05501 -0.09895 -0.03966 24 1PZ 0.02843 0.02088 -0.04546 0.02796 0.00129 25 10 C 1S -0.00765 0.13512 0.01559 -0.27954 0.32776 26 1PX -0.23201 -0.05625 0.03438 0.12121 -0.09352 27 1PY -0.05014 -0.05146 0.00178 -0.03943 0.17628 28 1PZ -0.02034 0.02245 -0.00585 0.03942 -0.02182 29 11 H 1S 0.47291 0.00570 -0.01701 -0.20581 -0.02368 30 12 H 1S 0.03544 -0.26715 0.05145 0.17730 -0.12010 31 13 H 1S 0.11049 -0.01251 -0.06378 -0.08092 0.23693 32 14 H 1S 0.20773 -0.03144 -0.03836 0.15258 -0.26371 33 15 H 1S -0.40494 0.08824 -0.18208 0.05455 0.24171 34 16 H 1S 0.06148 0.30450 -0.08614 0.18602 -0.30948 31 32 33 34 V V V V Eigenvalues -- 0.23380 0.23802 0.24122 0.24606 1 1 C 1S 0.18246 0.00295 0.05315 -0.00180 2 1PX -0.12405 0.02195 0.06310 -0.00875 3 1PY 0.02047 -0.02231 0.00906 0.08301 4 1PZ 0.02863 0.04620 0.01642 0.05767 5 2 C 1S 0.09146 -0.00634 -0.05669 0.01245 6 1PX 0.07265 -0.01971 0.04214 -0.07125 7 1PY -0.05336 -0.03021 -0.04144 -0.05470 8 1PZ 0.08128 -0.02446 -0.03054 -0.07859 9 3 H 1S -0.14256 0.04273 0.01047 0.03780 10 4 H 1S -0.00187 -0.00858 0.00241 -0.04883 11 5 H 1S -0.12049 -0.00337 0.00636 -0.01105 12 6 H 1S -0.16076 -0.02347 -0.02087 -0.00793 13 7 C 1S -0.27054 0.28800 -0.07202 0.37085 14 1PX -0.00950 0.14660 -0.27875 0.09420 15 1PY 0.11458 0.04319 0.10968 -0.03070 16 1PZ -0.21195 0.03022 0.00352 0.13740 17 8 C 1S -0.25148 0.28679 0.01882 -0.28934 18 1PX 0.12200 -0.15478 -0.23285 0.07631 19 1PY 0.06425 0.16864 0.05352 -0.05892 20 1PZ -0.14407 -0.02458 -0.01972 -0.07554 21 9 C 1S -0.25883 -0.17238 0.19285 -0.18788 22 1PX 0.02239 0.23873 0.24734 -0.19803 23 1PY -0.23883 -0.21557 -0.35555 -0.19982 24 1PZ 0.09415 0.06443 0.12203 0.11228 25 10 C 1S -0.09041 -0.30557 -0.11071 0.20691 26 1PX -0.18385 -0.15496 0.52153 0.02275 27 1PY -0.02518 -0.02780 0.10947 0.29431 28 1PZ 0.03797 0.02126 -0.08633 -0.13593 29 11 H 1S 0.16840 -0.28130 0.28332 -0.26588 30 12 H 1S 0.16710 -0.33766 -0.18742 0.19972 31 13 H 1S 0.39805 0.35138 0.22275 0.26440 32 14 H 1S 0.20705 0.34144 -0.35103 -0.30106 33 15 H 1S 0.35032 -0.17811 0.00831 -0.32124 34 16 H 1S 0.27237 -0.17077 -0.01368 0.23784 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10866 2 1PX -0.03268 1.01665 3 1PY -0.03295 0.02571 0.99348 4 1PZ -0.00106 0.01925 -0.02585 1.12128 5 2 C 1S 0.20449 0.42589 -0.10590 -0.06544 1.10888 6 1PX -0.40612 -0.64915 0.21510 0.12885 0.00638 7 1PY 0.14859 0.23928 0.02182 -0.03076 -0.04138 8 1PZ 0.08764 0.14474 -0.03702 0.04709 -0.02816 9 3 H 1S 0.50145 -0.45905 -0.17242 -0.69512 -0.01147 10 4 H 1S -0.00637 -0.01344 0.00201 0.00915 0.50189 11 5 H 1S -0.01467 -0.01925 -0.00404 -0.00263 0.50496 12 6 H 1S 0.50659 -0.30408 -0.42326 0.66889 -0.00626 13 7 C 1S -0.00381 -0.00806 -0.00107 -0.00730 0.19912 14 1PX 0.01119 0.02422 -0.01373 -0.00399 -0.30047 15 1PY -0.00311 0.01407 0.00359 0.00758 -0.25755 16 1PZ -0.01134 0.00595 -0.00210 0.00182 -0.19726 17 8 C 1S 0.20037 -0.00739 0.43307 0.07656 -0.00146 18 1PX 0.06410 0.07913 0.09231 0.00874 -0.01006 19 1PY -0.42821 0.03742 -0.70477 -0.14702 0.00430 20 1PZ -0.09465 0.00653 -0.16407 0.03623 -0.00430 21 9 C 1S 0.00108 -0.00475 -0.00569 0.00453 -0.02236 22 1PX -0.00194 0.00623 0.01303 -0.00508 0.00951 23 1PY 0.00772 -0.00844 0.01178 0.00215 0.03176 24 1PZ 0.00203 -0.00517 -0.02366 -0.00330 0.03412 25 10 C 1S -0.01723 -0.01260 -0.01321 -0.00102 -0.00195 26 1PX 0.01311 0.00008 0.01954 0.00429 0.00159 27 1PY 0.01955 0.01453 0.02069 0.00268 0.00186 28 1PZ 0.02903 -0.00407 0.06502 0.01479 0.00124 29 11 H 1S 0.03714 0.05922 -0.01196 -0.00713 -0.01063 30 12 H 1S -0.00968 -0.00736 -0.01122 0.00202 0.03133 31 13 H 1S 0.02937 -0.00066 0.05464 0.00991 0.00866 32 14 H 1S 0.00722 0.00436 0.00408 0.00032 0.02370 33 15 H 1S -0.01329 -0.01142 -0.00497 0.00383 0.00445 34 16 H 1S -0.00130 -0.00226 -0.00183 -0.00562 0.00261 6 7 8 9 10 6 1PX 0.97387 7 1PY -0.00936 1.05222 8 1PZ -0.01499 -0.04619 1.10363 9 3 H 1S 0.00619 -0.01153 -0.00434 0.87434 10 4 H 1S 0.14495 0.03363 -0.83639 -0.02079 0.86747 11 5 H 1S 0.09879 -0.79236 0.28473 0.01926 0.00483 12 6 H 1S 0.01465 -0.00263 -0.01120 0.00420 0.05682 13 7 C 1S 0.27357 0.26969 0.20230 0.03041 -0.00029 14 1PX -0.26799 -0.32957 -0.25539 -0.03739 0.00346 15 1PY -0.32585 -0.21635 -0.23532 -0.03339 0.01010 16 1PZ -0.23870 -0.22242 -0.09819 -0.01670 0.01038 17 8 C 1S 0.00077 -0.00919 0.00121 -0.00588 0.00585 18 1PX 0.01305 0.00535 0.00032 -0.00006 0.00172 19 1PY -0.02481 0.01720 0.00154 0.01079 -0.01212 20 1PZ -0.00747 -0.00419 -0.00395 0.01058 -0.00194 21 9 C 1S 0.01170 -0.01442 -0.00960 0.01013 0.00289 22 1PX -0.02533 0.00545 0.00111 -0.01127 -0.00215 23 1PY 0.00908 0.02625 0.01901 -0.00373 -0.00530 24 1PZ 0.05931 0.04396 0.02401 0.02013 -0.00365 25 10 C 1S -0.00029 -0.00524 0.00854 0.00429 -0.00743 26 1PX 0.00727 -0.01311 0.00651 -0.00147 -0.00289 27 1PY 0.00528 0.00113 -0.00178 -0.00751 0.01311 28 1PZ -0.01115 -0.03090 -0.00297 -0.01062 -0.00371 29 11 H 1S -0.00069 -0.01100 -0.00713 -0.01096 -0.00637 30 12 H 1S -0.04290 0.02030 0.01352 -0.02053 -0.00175 31 13 H 1S -0.00236 0.00429 0.00414 -0.00180 0.00043 32 14 H 1S 0.03130 0.02900 0.02117 0.00474 0.00704 33 15 H 1S -0.00458 0.00305 -0.00797 0.00617 0.06367 34 16 H 1S -0.02571 -0.00376 -0.00456 0.05039 0.00086 11 12 13 14 15 11 5 H 1S 0.87807 12 6 H 1S -0.02111 0.87654 13 7 C 1S -0.01153 0.00446 1.08651 14 1PX 0.01138 -0.00902 0.03288 1.07282 15 1PY 0.00527 -0.00798 -0.02380 -0.02222 0.99586 16 1PZ 0.00630 -0.00693 0.03190 -0.04763 0.00886 17 8 C 1S 0.02931 -0.01177 -0.02770 0.01666 -0.00801 18 1PX 0.00758 -0.00943 -0.01887 0.00105 -0.02192 19 1PY -0.05360 0.01184 0.00838 -0.01620 -0.03715 20 1PZ -0.01096 -0.00019 0.00938 -0.01104 0.00863 21 9 C 1S 0.00955 0.03010 -0.00261 0.01017 -0.00371 22 1PX -0.00214 -0.03651 -0.00449 0.01360 -0.02434 23 1PY -0.01368 -0.02707 0.00749 0.01097 0.00808 24 1PZ -0.02020 0.01225 -0.01067 0.00305 -0.02165 25 10 C 1S 0.03796 0.00408 0.22853 -0.07375 0.44688 26 1PX 0.00752 -0.00307 0.05050 0.06505 0.11319 27 1PY -0.05146 -0.00368 -0.40392 0.10375 -0.59529 28 1PZ 0.02530 -0.00855 0.14115 -0.02853 0.28045 29 11 H 1S -0.00239 -0.00200 0.51480 0.78123 -0.25772 30 12 H 1S -0.00852 0.02225 0.00905 -0.00377 0.00165 31 13 H 1S 0.00818 -0.00874 0.04503 -0.01387 0.07867 32 14 H 1S -0.00995 0.00524 -0.01769 -0.00002 -0.02945 33 15 H 1S -0.00856 0.00845 0.50370 -0.13954 -0.01994 34 16 H 1S 0.00070 -0.02291 0.00386 -0.00642 0.00323 16 17 18 19 20 16 1PZ 1.10261 17 8 C 1S 0.01259 1.08729 18 1PX 0.01493 -0.04015 1.05230 19 1PY -0.01111 0.00783 -0.02931 0.99738 20 1PZ -0.01361 0.01760 0.03503 -0.00743 1.12198 21 9 C 1S -0.00421 0.23299 0.38289 0.24375 -0.15994 22 1PX -0.00006 -0.33048 -0.39918 -0.31678 0.21140 23 1PY -0.02350 -0.25959 -0.34560 -0.13159 0.17776 24 1PZ -0.05188 0.12466 0.18929 0.15326 0.06401 25 10 C 1S -0.16424 -0.00113 -0.00994 0.00203 -0.00558 26 1PX -0.03226 0.00924 0.02150 0.01639 -0.01042 27 1PY 0.27754 0.00127 -0.01636 0.00223 -0.02470 28 1PZ 0.04771 -0.01124 -0.00810 -0.01530 -0.05906 29 11 H 1S -0.17553 0.01055 0.00514 -0.00337 -0.00273 30 12 H 1S -0.00210 0.50811 -0.70918 0.28189 -0.36257 31 13 H 1S -0.02536 -0.01995 -0.02313 -0.01318 0.01693 32 14 H 1S 0.01738 0.04529 0.06700 0.04180 -0.02596 33 15 H 1S 0.82910 0.00267 0.00843 -0.00070 0.00932 34 16 H 1S 0.00393 0.49697 -0.05406 0.08609 0.83831 21 22 23 24 25 21 9 C 1S 1.11099 22 1PX -0.02196 0.98291 23 1PY 0.05712 -0.01697 1.04271 24 1PZ -0.01902 0.00751 -0.00881 1.01869 25 10 C 1S 0.32249 0.47071 -0.19016 0.03804 1.11202 26 1PX -0.47772 -0.50391 0.26628 0.01741 0.05895 27 1PY 0.17613 0.27451 0.14344 0.29543 0.02571 28 1PZ -0.02935 0.01588 0.30547 0.85522 -0.00900 29 11 H 1S 0.03713 0.04633 -0.00665 0.03116 -0.00783 30 12 H 1S -0.00770 -0.00088 0.00057 -0.01669 0.03760 31 13 H 1S 0.57404 -0.16850 0.72927 -0.27504 -0.01861 32 14 H 1S -0.01915 -0.01769 0.01078 -0.00498 0.57574 33 15 H 1S -0.00033 -0.00559 -0.03736 -0.09543 0.00231 34 16 H 1S 0.00340 0.00490 0.01676 0.04104 0.00278 26 27 28 29 30 26 1PX 1.02872 27 1PY 0.02934 0.99911 28 1PZ -0.01305 0.00057 1.01967 29 11 H 1S 0.00304 0.00217 -0.01225 0.87238 30 12 H 1S -0.04007 0.03059 0.03942 0.00378 0.87114 31 13 H 1S 0.02069 -0.00503 -0.00253 -0.01187 -0.01529 32 14 H 1S 0.64543 0.41418 -0.21517 -0.01640 -0.01156 33 15 H 1S 0.00158 0.01756 0.03260 0.01609 -0.00307 34 16 H 1S -0.01451 -0.03575 -0.10792 0.00029 0.01839 31 32 33 34 31 13 H 1S 0.86587 32 14 H 1S -0.01316 0.86589 33 15 H 1S 0.00277 0.03392 0.85751 34 16 H 1S 0.02448 0.00171 0.02249 0.86055 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10866 2 1PX 0.00000 1.01665 3 1PY 0.00000 0.00000 0.99348 4 1PZ 0.00000 0.00000 0.00000 1.12128 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10888 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97387 7 1PY 0.00000 1.05222 8 1PZ 0.00000 0.00000 1.10363 9 3 H 1S 0.00000 0.00000 0.00000 0.87434 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86747 11 5 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0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.10261 17 8 C 1S 0.00000 1.08729 18 1PX 0.00000 0.00000 1.05230 19 1PY 0.00000 0.00000 0.00000 0.99738 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12198 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.11099 22 1PX 0.00000 0.98291 23 1PY 0.00000 0.00000 1.04271 24 1PZ 0.00000 0.00000 0.00000 1.01869 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.11202 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.02872 27 1PY 0.00000 0.99911 28 1PZ 0.00000 0.00000 1.01967 29 11 H 1S 0.00000 0.00000 0.00000 0.87238 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87114 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86587 32 14 H 1S 0.00000 0.86589 33 15 H 1S 0.00000 0.00000 0.85751 34 16 H 1S 0.00000 0.00000 0.00000 0.86055 Gross orbital populations: 1 1 1 C 1S 1.10866 2 1PX 1.01665 3 1PY 0.99348 4 1PZ 1.12128 5 2 C 1S 1.10888 6 1PX 0.97387 7 1PY 1.05222 8 1PZ 1.10363 9 3 H 1S 0.87434 10 4 H 1S 0.86747 11 5 H 1S 0.87807 12 6 H 1S 0.87654 13 7 C 1S 1.08651 14 1PX 1.07282 15 1PY 0.99586 16 1PZ 1.10261 17 8 C 1S 1.08729 18 1PX 1.05230 19 1PY 0.99738 20 1PZ 1.12198 21 9 C 1S 1.11099 22 1PX 0.98291 23 1PY 1.04271 24 1PZ 1.01869 25 10 C 1S 1.11202 26 1PX 1.02872 27 1PY 0.99911 28 1PZ 1.01967 29 11 H 1S 0.87238 30 12 H 1S 0.87114 31 13 H 1S 0.86587 32 14 H 1S 0.86589 33 15 H 1S 0.85751 34 16 H 1S 0.86055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.240074 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.238605 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.874336 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867468 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878066 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876543 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.257804 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.258943 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155298 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159515 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872381 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871142 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865875 0.000000 0.000000 0.000000 14 H 0.000000 0.865886 0.000000 0.000000 15 H 0.000000 0.000000 0.857509 0.000000 16 H 0.000000 0.000000 0.000000 0.860555 Mulliken charges: 1 1 C -0.240074 2 C -0.238605 3 H 0.125664 4 H 0.132532 5 H 0.121934 6 H 0.123457 7 C -0.257804 8 C -0.258943 9 C -0.155298 10 C -0.159515 11 H 0.127619 12 H 0.128858 13 H 0.134125 14 H 0.134114 15 H 0.142491 16 H 0.139445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009046 2 C 0.015861 7 C 0.012306 8 C 0.009361 9 C -0.021173 10 C -0.025401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2758 Y= -0.4177 Z= 0.2041 Tot= 0.5406 N-N= 1.456721662187D+02 E-N=-2.498066807346D+02 KE=-2.102140549617D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058833 -1.085796 2 O -0.934755 -0.965123 3 O -0.924773 -0.946918 4 O -0.784601 -0.800820 5 O -0.745601 -0.765311 6 O -0.626256 -0.660454 7 O -0.611314 -0.611355 8 O -0.574434 -0.587712 9 O -0.506772 -0.475980 10 O -0.494073 -0.511400 11 O -0.491362 -0.492937 12 O -0.468957 -0.474069 13 O -0.463322 -0.485373 14 O -0.418038 -0.430353 15 O -0.408909 -0.419256 16 O -0.394253 -0.427989 17 O -0.346348 -0.369858 18 V 0.054756 -0.252425 19 V 0.148851 -0.188630 20 V 0.155272 -0.187759 21 V 0.171375 -0.173976 22 V 0.171735 -0.196099 23 V 0.185192 -0.193464 24 V 0.195928 -0.239696 25 V 0.207451 -0.233706 26 V 0.212435 -0.233256 27 V 0.222037 -0.221453 28 V 0.225204 -0.248708 29 V 0.227190 -0.237779 30 V 0.230613 -0.230508 31 V 0.233800 -0.231501 32 V 0.238018 -0.227799 33 V 0.241215 -0.167027 34 V 0.246065 -0.212788 Total kinetic energy from orbitals=-2.102140549617D+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 0.004542010 -0.009582340 -0.006201520 2 6 -0.000777847 -0.014404658 -0.003707711 3 1 0.012449175 0.010779272 0.021226926 4 1 -0.006252208 -0.002272085 0.026254664 5 1 -0.015194297 0.024403859 -0.008173166 6 1 0.005817767 0.015485725 -0.019593643 7 6 -0.002978647 -0.007254638 -0.003869786 8 6 -0.003674940 -0.011137978 0.001745334 9 6 0.002836756 -0.001462376 0.000080561 10 6 -0.001944018 -0.000527128 0.002224705 11 1 -0.002784241 -0.001281303 0.000262913 12 1 0.005929132 -0.000626385 0.001979339 13 1 0.000871330 -0.000567739 0.000386753 14 1 -0.000028803 -0.000374676 -0.000030180 15 1 0.000557519 -0.000012308 -0.006308695 16 1 0.000631312 -0.001165243 -0.006276494 ------------------------------------------------------------------- Cartesian Forces: Max 0.026254664 RMS 0.008834942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029846105 RMS 0.006979403 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 --- 0.00304 0.00731 0.01289 0.01378 0.01864 Eigenvalues --- 0.02810 0.03053 0.03668 0.04569 0.04774 Eigenvalues --- 0.05163 0.05678 0.06037 0.07554 0.08118 Eigenvalues --- 0.08395 0.08777 0.09684 0.09858 0.11678 Eigenvalues --- 0.12410 0.15995 0.15998 0.19093 0.20098 Eigenvalues --- 0.21915 0.25388 0.25919 0.26961 0.27578 Eigenvalues --- 0.27889 0.27969 0.28406 0.30484 0.31144 Eigenvalues --- 0.31565 0.31795 0.31853 0.32778 0.35201 Eigenvalues --- 0.35539 0.54629 RFO step: Lambda=-1.52594136D-02 EMin= 3.03815780D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03619754 RMS(Int)= 0.00033589 Iteration 2 RMS(Cart)= 0.00043601 RMS(Int)= 0.00007605 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96533 -0.02637 0.00000 -0.09819 -0.09811 2.86723 R2 2.18906 -0.02686 0.00000 -0.09106 -0.09106 2.09800 R3 2.17960 -0.02561 0.00000 -0.08555 -0.08555 2.09405 R4 2.94489 -0.01383 0.00000 -0.05007 -0.04999 2.89490 R5 2.19081 -0.02703 0.00000 -0.09187 -0.09187 2.09893 R6 2.19770 -0.02985 0.00000 -0.10255 -0.10255 2.09515 R7 2.93093 -0.01319 0.00000 -0.04567 -0.04568 2.88525 R8 2.84187 -0.00321 0.00000 -0.00864 -0.00871 2.83316 R9 2.09443 -0.00285 0.00000 -0.00829 -0.00829 2.08613 R10 2.11646 -0.00632 0.00000 -0.01909 -0.01909 2.09738 R11 2.83163 -0.00107 0.00000 -0.00200 -0.00201 2.82962 R12 2.11221 -0.00624 0.00000 -0.01873 -0.01873 2.09348 R13 2.12438 -0.00639 0.00000 -0.01955 -0.01955 2.10483 R14 2.53232 -0.00390 0.00000 -0.00547 -0.00555 2.52677 R15 2.05350 -0.00103 0.00000 -0.00282 -0.00282 2.05068 R16 2.04809 -0.00030 0.00000 -0.00081 -0.00081 2.04728 A1 1.89762 -0.00154 0.00000 -0.00887 -0.00906 1.88857 A2 1.92647 -0.00281 0.00000 -0.01540 -0.01548 1.91099 A3 1.97770 0.00519 0.00000 0.02369 0.02381 2.00151 A4 1.85322 0.00095 0.00000 -0.00030 -0.00039 1.85283 A5 1.90385 -0.00092 0.00000 0.00103 0.00102 1.90487 A6 1.90074 -0.00112 0.00000 -0.00150 -0.00142 1.89932 A7 1.92287 -0.00187 0.00000 -0.01928 -0.01942 1.90345 A8 1.92950 -0.00204 0.00000 -0.01207 -0.01219 1.91731 A9 1.94577 0.00320 0.00000 0.02023 0.02034 1.96611 A10 1.84720 0.00097 0.00000 0.00432 0.00416 1.85136 A11 1.89352 -0.00005 0.00000 0.00416 0.00428 1.89780 A12 1.92213 -0.00033 0.00000 0.00187 0.00191 1.92404 A13 1.88762 -0.00016 0.00000 0.00502 0.00488 1.89249 A14 1.93464 0.00034 0.00000 -0.00321 -0.00323 1.93141 A15 1.92332 -0.00138 0.00000 -0.00982 -0.00981 1.91351 A16 1.94235 0.00060 0.00000 0.01098 0.01103 1.95339 A17 1.91831 0.00041 0.00000 -0.00401 -0.00398 1.91433 A18 1.85791 0.00016 0.00000 0.00064 0.00060 1.85851 A19 2.00246 -0.00291 0.00000 -0.00964 -0.00966 1.99280 A20 1.90718 0.00108 0.00000 0.00039 0.00040 1.90758 A21 1.89658 -0.00029 0.00000 -0.00342 -0.00340 1.89318 A22 1.93092 0.00090 0.00000 0.00622 0.00623 1.93716 A23 1.87656 0.00160 0.00000 0.00457 0.00452 1.88108 A24 1.84281 -0.00019 0.00000 0.00274 0.00272 1.84553 A25 2.09997 -0.00130 0.00000 -0.00075 -0.00099 2.09899 A26 2.03072 0.00105 0.00000 0.00270 0.00280 2.03352 A27 2.15227 0.00027 0.00000 -0.00177 -0.00167 2.15060 A28 2.08134 -0.00257 0.00000 -0.00586 -0.00617 2.07517 A29 2.04803 0.00113 0.00000 0.00192 0.00201 2.05005 A30 2.15373 0.00143 0.00000 0.00374 0.00384 2.15757 D1 0.48026 0.00002 0.00000 -0.00220 -0.00216 0.47810 D2 -1.55533 0.00118 0.00000 0.01137 0.01124 -1.54409 D3 2.58357 0.00080 0.00000 0.00338 0.00330 2.58687 D4 2.50646 -0.00130 0.00000 -0.01632 -0.01616 2.49031 D5 0.47087 -0.00014 0.00000 -0.00275 -0.00276 0.46812 D6 -1.67341 -0.00052 0.00000 -0.01074 -0.01070 -1.68411 D7 -1.63971 -0.00115 0.00000 -0.01286 -0.01276 -1.65247 D8 2.60788 0.00001 0.00000 0.00071 0.00064 2.60852 D9 0.46360 -0.00036 0.00000 -0.00728 -0.00730 0.45630 D10 0.33863 0.00073 0.00000 -0.00666 -0.00668 0.33196 D11 2.51848 0.00062 0.00000 -0.00526 -0.00528 2.51320 D12 -1.76205 0.00081 0.00000 -0.00366 -0.00368 -1.76573 D13 -1.77784 -0.00011 0.00000 -0.01185 -0.01190 -1.78974 D14 0.40201 -0.00023 0.00000 -0.01046 -0.01051 0.39151 D15 2.40467 -0.00004 0.00000 -0.00885 -0.00891 2.39576 D16 2.48986 -0.00013 0.00000 -0.01124 -0.01121 2.47865 D17 -1.61347 -0.00024 0.00000 -0.00985 -0.00982 -1.62329 D18 0.38918 -0.00005 0.00000 -0.00824 -0.00822 0.38096 D19 -1.02022 0.00020 0.00000 0.02218 0.02223 -0.99800 D20 3.12920 -0.00066 0.00000 0.00728 0.00732 3.13652 D21 1.07706 -0.00021 0.00000 0.01457 0.01456 1.09162 D22 1.10023 -0.00015 0.00000 0.01371 0.01378 1.11400 D23 -1.03353 -0.00101 0.00000 -0.00119 -0.00113 -1.03466 D24 -3.08568 -0.00056 0.00000 0.00610 0.00611 -3.07956 D25 3.11447 0.00081 0.00000 0.02226 0.02225 3.13672 D26 0.98071 -0.00005 0.00000 0.00735 0.00734 0.98805 D27 -1.07143 0.00040 0.00000 0.01464 0.01458 -1.05685 D28 0.79477 -0.00251 0.00000 -0.03069 -0.03072 0.76404 D29 -2.33343 -0.00129 0.00000 -0.01459 -0.01464 -2.34807 D30 2.92380 -0.00182 0.00000 -0.02444 -0.02441 2.89938 D31 -0.20440 -0.00059 0.00000 -0.00833 -0.00833 -0.21273 D32 -1.30565 -0.00099 0.00000 -0.01944 -0.01941 -1.32506 D33 1.84933 0.00024 0.00000 -0.00333 -0.00333 1.84601 D34 -0.64730 0.00169 0.00000 0.01913 0.01911 -0.62820 D35 2.51600 0.00063 0.00000 0.00997 0.00995 2.52594 D36 -2.81463 0.00175 0.00000 0.02094 0.02095 -2.79367 D37 0.34867 0.00069 0.00000 0.01179 0.01179 0.36047 D38 1.46441 0.00061 0.00000 0.01187 0.01184 1.47625 D39 -1.65548 -0.00045 0.00000 0.00272 0.00268 -1.65280 D40 0.04650 -0.00018 0.00000 0.00272 0.00271 0.04922 D41 -3.10934 -0.00149 0.00000 -0.01444 -0.01445 -3.12379 D42 -3.11836 0.00096 0.00000 0.01260 0.01257 -3.10579 D43 0.00898 -0.00035 0.00000 -0.00456 -0.00459 0.00438 Item Value Threshold Converged? Maximum Force 0.029846 0.000450 NO RMS Force 0.006979 0.000300 NO Maximum Displacement 0.126328 0.001800 NO RMS Displacement 0.036214 0.001200 NO Predicted change in Energy=-8.082843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745775 -1.242271 -0.037554 2 6 0 0.745856 -1.151335 -0.300007 3 1 0 -1.225552 -1.712008 -0.921711 4 1 0 0.918307 -1.090279 -1.395546 5 1 0 1.245062 -2.081818 0.037967 6 1 0 -0.930336 -1.927219 0.813752 7 6 0 1.387008 0.063863 0.365851 8 6 0 -1.427464 0.099035 0.250474 9 6 0 -0.646940 1.293614 -0.203260 10 6 0 0.687784 1.296492 -0.123486 11 1 0 2.470836 0.095074 0.158450 12 1 0 -2.442630 0.096445 -0.193036 13 1 0 -1.221966 2.134345 -0.577577 14 1 0 1.304651 2.136015 -0.420769 15 1 0 1.279332 -0.014471 1.467718 16 1 0 -1.578454 0.189164 1.350336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517271 0.000000 3 H 1.110213 2.141803 0.000000 4 H 2.153232 1.110708 2.281929 0.000000 5 H 2.161937 1.108707 2.676131 1.773380 0.000000 6 H 1.108124 2.156866 1.773499 2.999824 2.314757 7 C 2.533276 1.526810 3.411306 2.157369 2.175225 8 C 1.531915 2.567055 2.166717 3.102659 3.455962 9 C 2.543214 2.815495 3.143999 3.091033 3.877035 10 C 2.916812 2.454870 3.653641 2.714397 3.427769 11 H 3.489053 2.176987 4.253890 2.496058 2.501178 12 H 2.166945 3.425615 2.298423 3.761680 4.289203 13 H 3.452524 3.839930 3.861719 3.955761 4.923531 14 H 3.970379 3.336690 4.632510 3.392407 4.243124 15 H 2.806135 2.168388 3.855573 3.079931 2.513818 16 H 2.160694 3.150076 2.983486 3.925641 3.853818 6 7 8 9 10 6 H 0.000000 7 C 3.087897 0.000000 8 C 2.161047 2.817056 0.000000 9 C 3.389452 2.443996 1.497368 0.000000 10 C 3.726800 1.499246 2.459273 1.337109 0.000000 11 H 4.010868 1.103935 3.899388 3.359741 2.168448 12 H 2.719534 3.870342 1.107822 2.158199 3.353273 13 H 4.303155 3.461748 2.206895 1.085172 2.134325 14 H 4.798862 2.217964 3.473371 2.136740 1.083375 15 H 2.994814 1.109883 2.970069 2.865969 2.144874 16 H 2.277510 3.127120 1.113830 2.121600 2.921329 11 12 13 14 15 11 H 0.000000 12 H 4.926022 0.000000 13 H 4.282190 2.406435 0.000000 14 H 2.420934 4.272449 2.531479 0.000000 15 H 1.773658 4.077181 3.880353 2.862099 0.000000 16 H 4.222108 1.771269 2.761823 3.903759 2.867436 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 -1.155297 -0.870107 -0.048326 2 6 0 0.261599 -1.346905 -0.307521 3 1 0 -1.773004 -1.118989 -0.936622 4 1 0 0.449038 -1.348942 -1.402297 5 1 0 0.371581 -2.398924 0.024732 6 1 0 -1.588191 -1.439872 0.797788 7 6 0 1.310832 -0.467202 0.368038 8 6 0 -1.282038 0.627522 0.247993 9 6 0 -0.106701 1.442165 -0.195911 10 6 0 1.130199 0.940973 -0.113786 11 1 0 2.327280 -0.845836 0.162758 12 1 0 -2.221310 1.010604 -0.197298 13 1 0 -0.320595 2.439871 -0.565275 14 1 0 2.019393 1.487587 -0.404042 15 1 0 1.176841 -0.505635 1.469133 16 1 0 -1.392603 0.761456 1.348200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7098419 4.6220991 2.6290600 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.0206881297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.002184 -0.000649 0.009092 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113151437796E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 -0.009129778 -0.007760537 -0.000595405 2 6 0.010662677 -0.007487350 -0.005295591 3 1 -0.001149654 -0.000459713 0.001156135 4 1 0.001181729 -0.000497850 0.000034804 5 1 0.000359643 0.000855344 -0.000566404 6 1 -0.000987856 -0.000319380 -0.000232920 7 6 0.004224373 0.003669797 0.002784264 8 6 -0.006622878 0.003297018 0.002875600 9 6 -0.000651671 0.002204663 -0.001146653 10 6 0.000986558 0.002920984 -0.000124079 11 1 0.000510592 0.000478658 -0.000068965 12 1 0.000274815 0.000937001 -0.000028926 13 1 0.000056074 0.000226418 0.000429728 14 1 0.000041311 0.000236026 0.000336214 15 1 0.001064175 0.000763273 0.000680249 16 1 -0.000820112 0.000935647 -0.000238051 ------------------------------------------------------------------- Cartesian Forces: Max 0.010662677 RMS 0.003137101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015521547 RMS 0.002329654 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= -6.66D-03 DEPred=-8.08D-03 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D-01 7.3140D-01 Trust test= 8.24D-01 RLast= 2.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00708 0.01285 0.01375 0.01863 Eigenvalues --- 0.02791 0.02992 0.03617 0.04507 0.04747 Eigenvalues --- 0.05136 0.05699 0.06038 0.07667 0.08319 Eigenvalues --- 0.08633 0.08805 0.09617 0.09899 0.11729 Eigenvalues --- 0.12482 0.15991 0.15997 0.19239 0.20203 Eigenvalues --- 0.21838 0.23546 0.25904 0.26637 0.27706 Eigenvalues --- 0.27931 0.28293 0.30424 0.30917 0.31118 Eigenvalues --- 0.31543 0.31767 0.32767 0.35199 0.35538 Eigenvalues --- 0.38757 0.55170 RFO step: Lambda=-1.45979680D-03 EMin= 2.98720504D-03 Quartic linear search produced a step of -0.12954. Iteration 1 RMS(Cart)= 0.02944063 RMS(Int)= 0.00033729 Iteration 2 RMS(Cart)= 0.00039896 RMS(Int)= 0.00009682 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86723 0.01552 0.01271 0.03060 0.04334 2.91057 R2 2.09800 -0.00023 0.01180 -0.02121 -0.00941 2.08859 R3 2.09405 0.00018 0.01108 -0.01868 -0.00760 2.08645 R4 2.89490 0.00923 0.00648 0.01753 0.02406 2.91896 R5 2.09893 0.00012 0.01190 -0.02031 -0.00841 2.09053 R6 2.09515 -0.00073 0.01328 -0.02540 -0.01211 2.08304 R7 2.88525 0.00887 0.00592 0.01933 0.02520 2.91045 R8 2.83316 0.00350 0.00113 0.00799 0.00910 2.84227 R9 2.08613 0.00053 0.00107 -0.00045 0.00062 2.08675 R10 2.09738 0.00052 0.00247 -0.00284 -0.00037 2.09701 R11 2.82962 0.00405 0.00026 0.00881 0.00907 2.83868 R12 2.09348 -0.00024 0.00243 -0.00484 -0.00241 2.09107 R13 2.10483 -0.00005 0.00253 -0.00450 -0.00197 2.10286 R14 2.52677 0.00371 0.00072 0.00381 0.00451 2.53128 R15 2.05068 0.00000 0.00037 -0.00063 -0.00027 2.05041 R16 2.04728 0.00011 0.00010 0.00010 0.00020 2.04749 A1 1.88857 0.00085 0.00117 0.00794 0.00920 1.89776 A2 1.91099 0.00144 0.00200 -0.00047 0.00160 1.91259 A3 2.00151 -0.00167 -0.00308 0.00839 0.00508 2.00659 A4 1.85283 -0.00084 0.00005 -0.01075 -0.01073 1.84210 A5 1.90487 0.00036 -0.00013 -0.00090 -0.00101 1.90386 A6 1.89932 -0.00011 0.00018 -0.00567 -0.00547 1.89385 A7 1.90345 0.00042 0.00252 0.00059 0.00328 1.90673 A8 1.91731 0.00134 0.00158 0.00207 0.00375 1.92106 A9 1.96611 -0.00121 -0.00263 0.00771 0.00466 1.97077 A10 1.85136 -0.00060 -0.00054 -0.00635 -0.00694 1.84442 A11 1.89780 -0.00015 -0.00055 -0.00177 -0.00227 1.89552 A12 1.92404 0.00022 -0.00025 -0.00311 -0.00323 1.92081 A13 1.89249 0.00029 -0.00063 0.01501 0.01407 1.90656 A14 1.93141 -0.00007 0.00042 -0.00138 -0.00074 1.93067 A15 1.91351 0.00096 0.00127 0.00238 0.00362 1.91713 A16 1.95339 0.00012 -0.00143 -0.00343 -0.00485 1.94853 A17 1.91433 -0.00092 0.00052 -0.00585 -0.00527 1.90906 A18 1.85851 -0.00038 -0.00008 -0.00720 -0.00734 1.85117 A19 1.99280 0.00001 0.00125 0.00107 0.00213 1.99493 A20 1.90758 0.00055 -0.00005 0.00447 0.00452 1.91210 A21 1.89318 0.00092 0.00044 0.00621 0.00665 1.89984 A22 1.93716 -0.00025 -0.00081 -0.00638 -0.00716 1.93000 A23 1.88108 -0.00091 -0.00059 -0.00236 -0.00288 1.87820 A24 1.84553 -0.00034 -0.00035 -0.00315 -0.00356 1.84197 A25 2.09899 0.00190 0.00013 0.01321 0.01318 2.11217 A26 2.03352 -0.00086 -0.00036 -0.00557 -0.00585 2.02767 A27 2.15060 -0.00105 0.00022 -0.00763 -0.00733 2.14327 A28 2.07517 0.00134 0.00080 0.01234 0.01296 2.08813 A29 2.05005 -0.00066 -0.00026 -0.00640 -0.00656 2.04348 A30 2.15757 -0.00067 -0.00050 -0.00611 -0.00651 2.15105 D1 0.47810 0.00001 0.00028 -0.01234 -0.01204 0.46607 D2 -1.54409 -0.00027 -0.00146 -0.00620 -0.00766 -1.55175 D3 2.58687 -0.00068 -0.00043 -0.00914 -0.00957 2.57730 D4 2.49031 0.00025 0.00209 -0.02099 -0.01889 2.47142 D5 0.46812 -0.00002 0.00036 -0.01485 -0.01451 0.45361 D6 -1.68411 -0.00044 0.00139 -0.01780 -0.01642 -1.70053 D7 -1.65247 0.00003 0.00165 -0.02279 -0.02120 -1.67367 D8 2.60852 -0.00025 -0.00008 -0.01665 -0.01682 2.59170 D9 0.45630 -0.00066 0.00095 -0.01960 -0.01873 0.43756 D10 0.33196 -0.00079 0.00087 -0.02085 -0.01993 0.31202 D11 2.51320 -0.00068 0.00068 -0.02496 -0.02424 2.48896 D12 -1.76573 -0.00030 0.00048 -0.02298 -0.02243 -1.78816 D13 -1.78974 -0.00103 0.00154 -0.03628 -0.03470 -1.82444 D14 0.39151 -0.00091 0.00136 -0.04039 -0.03901 0.35250 D15 2.39576 -0.00053 0.00115 -0.03840 -0.03720 2.35856 D16 2.47865 -0.00017 0.00145 -0.01991 -0.01849 2.46016 D17 -1.62329 -0.00005 0.00127 -0.02402 -0.02280 -1.64609 D18 0.38096 0.00033 0.00106 -0.02203 -0.02098 0.35998 D19 -0.99800 0.00120 -0.00288 0.05086 0.04791 -0.95008 D20 3.13652 0.00090 -0.00095 0.04601 0.04500 -3.10166 D21 1.09162 0.00082 -0.00189 0.05419 0.05223 1.14386 D22 1.11400 0.00084 -0.00178 0.05536 0.05351 1.16751 D23 -1.03466 0.00054 0.00015 0.05051 0.05060 -0.98406 D24 -3.07956 0.00046 -0.00079 0.05869 0.05783 -3.02173 D25 3.13672 0.00016 -0.00288 0.04498 0.04211 -3.10435 D26 0.98805 -0.00014 -0.00095 0.04013 0.03921 1.02726 D27 -1.05685 -0.00022 -0.00189 0.04831 0.04644 -1.01041 D28 0.76404 0.00033 0.00398 -0.03725 -0.03350 0.73054 D29 -2.34807 0.00015 0.00190 -0.03117 -0.02942 -2.37749 D30 2.89938 0.00052 0.00316 -0.03089 -0.02791 2.87147 D31 -0.21273 0.00034 0.00108 -0.02482 -0.02383 -0.23656 D32 -1.32506 -0.00047 0.00252 -0.04574 -0.04329 -1.36835 D33 1.84601 -0.00064 0.00043 -0.03966 -0.03921 1.80680 D34 -0.62820 -0.00018 -0.00248 0.02986 0.02750 -0.60069 D35 2.52594 0.00026 -0.00129 0.02876 0.02749 2.55343 D36 -2.79367 -0.00072 -0.00271 0.02818 0.02558 -2.76810 D37 0.36047 -0.00028 -0.00153 0.02708 0.02556 0.38603 D38 1.47625 0.00034 -0.00153 0.03674 0.03526 1.51151 D39 -1.65280 0.00078 -0.00035 0.03564 0.03525 -1.61755 D40 0.04922 0.00032 -0.00035 0.00248 0.00207 0.05128 D41 -3.12379 0.00051 0.00187 -0.00397 -0.00225 -3.12604 D42 -3.10579 -0.00015 -0.00163 0.00369 0.00211 -3.10369 D43 0.00438 0.00004 0.00060 -0.00276 -0.00221 0.00217 Item Value Threshold Converged? Maximum Force 0.015522 0.000450 NO RMS Force 0.002330 0.000300 NO Maximum Displacement 0.122151 0.001800 NO RMS Displacement 0.029390 0.001200 NO Predicted change in Energy=-8.877333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758379 -1.252700 -0.039328 2 6 0 0.758067 -1.169382 -0.295622 3 1 0 -1.240262 -1.729370 -0.912318 4 1 0 0.942358 -1.136077 -1.385913 5 1 0 1.253138 -2.086928 0.062255 6 1 0 -0.953274 -1.928429 0.811818 7 6 0 1.408435 0.068096 0.350688 8 6 0 -1.447564 0.100874 0.241369 9 6 0 -0.651134 1.300549 -0.186392 10 6 0 0.686121 1.304648 -0.109106 11 1 0 2.485178 0.112060 0.109676 12 1 0 -2.449165 0.111074 -0.228882 13 1 0 -1.221853 2.151400 -0.543638 14 1 0 1.294998 2.154298 -0.394235 15 1 0 1.343972 -0.006485 1.455990 16 1 0 -1.630916 0.191018 1.335239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540206 0.000000 3 H 1.105232 2.164999 0.000000 4 H 2.172417 1.106258 2.310870 0.000000 5 H 2.180012 1.102298 2.700867 1.760083 0.000000 6 H 1.104103 2.175146 1.759157 3.008532 2.335641 7 C 2.567430 1.540144 3.441172 2.164034 2.179779 8 C 1.544646 2.601291 2.173421 3.144809 3.480280 9 C 2.559728 2.845757 3.170875 3.148843 3.893979 10 C 2.937938 2.482093 3.682576 2.766411 3.442914 11 H 3.522135 2.188441 4.279514 2.484940 2.521056 12 H 2.180497 3.454035 2.305594 3.794276 4.315439 13 H 3.472325 3.874169 3.898287 4.025015 4.945312 14 H 3.993739 3.368214 4.666779 3.454612 4.265926 15 H 2.865119 2.182603 3.905826 3.084426 2.505791 16 H 2.176024 3.196504 2.981949 3.973360 3.889382 6 7 8 9 10 6 H 0.000000 7 C 3.126726 0.000000 8 C 2.165134 2.858278 0.000000 9 C 3.393230 2.459516 1.502165 0.000000 10 C 3.740121 1.504064 2.474777 1.339493 0.000000 11 H 4.059502 1.104263 3.934963 3.366989 2.169501 12 H 2.735017 3.901131 1.106546 2.156286 3.356931 13 H 4.307482 3.472519 2.207225 1.085031 2.132176 14 H 4.814348 2.218111 3.484565 2.135302 1.083482 15 H 3.063685 1.109689 3.046228 2.895894 2.145078 16 H 2.285875 3.197203 1.112788 2.122826 2.948723 11 12 13 14 15 11 H 0.000000 12 H 4.945944 0.000000 13 H 4.281099 2.401728 0.000000 14 H 2.416855 4.268589 2.521283 0.000000 15 H 1.768889 4.152168 3.903644 2.845121 0.000000 16 H 4.295402 1.767031 2.746017 3.925114 2.983881 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 -1.062643 -1.002712 -0.042305 2 6 0 0.420910 -1.330506 -0.295007 3 1 0 -1.653046 -1.333185 -0.916233 4 1 0 0.609750 -1.349154 -1.384869 5 1 0 0.650235 -2.346997 0.064462 6 1 0 -1.433922 -1.600233 0.808673 7 6 0 1.378667 -0.312797 0.352305 8 6 0 -1.363081 0.486628 0.236139 9 6 0 -0.272460 1.427500 -0.190250 10 6 0 1.016472 1.071946 -0.109767 11 1 0 2.428098 -0.560244 0.113849 12 1 0 -2.324018 0.765277 -0.236512 13 1 0 -0.592583 2.400095 -0.549240 14 1 0 1.832014 1.726270 -0.393818 15 1 0 1.294109 -0.366111 1.457482 16 1 0 -1.517828 0.623929 1.329527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6387921 4.5618006 2.5739891 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 146.4149917923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998353 0.002563 -0.000735 -0.057305 Ang= 6.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190389758572E-02 A.U. after 12 cycles NFock= 11 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 0.000939334 0.001546863 0.000165156 2 6 -0.000613086 0.001702026 0.000365573 3 1 -0.000123958 -0.000030001 -0.000862594 4 1 -0.000115520 0.000381657 -0.001000848 5 1 0.000152233 -0.000857006 0.001129865 6 1 0.000280422 -0.000597242 0.001104408 7 6 -0.002403293 0.000806028 -0.000270179 8 6 0.001039152 0.000647048 0.000157446 9 6 0.002186208 -0.001705011 0.000145999 10 6 -0.001546604 -0.002246324 -0.000376645 11 1 -0.000232481 -0.000115431 -0.000706537 12 1 0.000409258 -0.000080368 -0.000525742 13 1 -0.000169464 0.000297946 0.000482520 14 1 0.000123471 0.000234243 0.000527319 15 1 0.000115504 0.000035440 0.000003033 16 1 -0.000041175 -0.000019867 -0.000338776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403293 RMS 0.000883595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002726710 RMS 0.000583403 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.72D-04 DEPred=-8.88D-04 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 8.4853D-01 6.5358D-01 Trust test= 8.70D-01 RLast= 2.18D-01 DXMaxT set to 6.54D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00594 0.01283 0.01377 0.01857 Eigenvalues --- 0.02763 0.02953 0.03588 0.04536 0.04725 Eigenvalues --- 0.05114 0.05660 0.05944 0.07747 0.08384 Eigenvalues --- 0.08732 0.08963 0.09677 0.09979 0.11785 Eigenvalues --- 0.12523 0.15988 0.16000 0.19339 0.20348 Eigenvalues --- 0.21905 0.25212 0.26059 0.26815 0.27709 Eigenvalues --- 0.27932 0.28345 0.30629 0.30989 0.31148 Eigenvalues --- 0.31598 0.31755 0.32774 0.35204 0.35540 Eigenvalues --- 0.42083 0.58360 RFO step: Lambda=-1.38226026D-04 EMin= 2.96390132D-03 Quartic linear search produced a step of -0.08515. Iteration 1 RMS(Cart)= 0.01104720 RMS(Int)= 0.00007005 Iteration 2 RMS(Cart)= 0.00008113 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91057 -0.00176 -0.00369 0.00205 -0.00165 2.90892 R2 2.08859 0.00075 0.00080 0.00120 0.00200 2.09059 R3 2.08645 0.00117 0.00065 0.00277 0.00342 2.08987 R4 2.91896 -0.00114 -0.00205 0.00083 -0.00123 2.91773 R5 2.09053 0.00098 0.00072 0.00212 0.00284 2.09336 R6 2.08304 0.00115 0.00103 0.00213 0.00316 2.08621 R7 2.91045 -0.00178 -0.00215 -0.00124 -0.00338 2.90707 R8 2.84227 -0.00238 -0.00078 -0.00560 -0.00636 2.83591 R9 2.08675 -0.00008 -0.00005 -0.00007 -0.00013 2.08663 R10 2.09701 -0.00001 0.00003 0.00000 0.00003 2.09704 R11 2.83868 -0.00162 -0.00077 -0.00289 -0.00367 2.83502 R12 2.09107 -0.00015 0.00021 -0.00075 -0.00054 2.09053 R13 2.10286 -0.00033 0.00017 -0.00120 -0.00103 2.10183 R14 2.53128 -0.00273 -0.00038 -0.00374 -0.00412 2.52716 R15 2.05041 0.00016 0.00002 0.00038 0.00041 2.05082 R16 2.04749 0.00011 -0.00002 0.00033 0.00031 2.04779 A1 1.89776 -0.00015 -0.00078 -0.00124 -0.00202 1.89574 A2 1.91259 -0.00002 -0.00014 -0.00166 -0.00179 1.91080 A3 2.00659 -0.00030 -0.00043 0.00157 0.00111 2.00770 A4 1.84210 0.00019 0.00091 0.00222 0.00313 1.84523 A5 1.90386 0.00015 0.00009 -0.00160 -0.00151 1.90235 A6 1.89385 0.00018 0.00047 0.00081 0.00128 1.89513 A7 1.90673 -0.00001 -0.00028 0.00085 0.00057 1.90730 A8 1.92106 -0.00015 -0.00032 -0.00340 -0.00373 1.91733 A9 1.97077 -0.00021 -0.00040 0.00038 -0.00001 1.97076 A10 1.84442 0.00031 0.00059 0.00489 0.00549 1.84990 A11 1.89552 0.00000 0.00019 0.00089 0.00108 1.89661 A12 1.92081 0.00009 0.00027 -0.00321 -0.00294 1.91787 A13 1.90656 0.00030 -0.00120 0.00464 0.00346 1.91003 A14 1.93067 -0.00040 0.00006 -0.00501 -0.00496 1.92570 A15 1.91713 0.00004 -0.00031 0.00245 0.00214 1.91927 A16 1.94853 -0.00015 0.00041 -0.00440 -0.00399 1.94454 A17 1.90906 -0.00001 0.00045 0.00116 0.00159 1.91065 A18 1.85117 0.00023 0.00063 0.00117 0.00181 1.85297 A19 1.99493 0.00000 -0.00018 0.00207 0.00187 1.99680 A20 1.91210 -0.00011 -0.00038 -0.00172 -0.00210 1.91000 A21 1.89984 -0.00001 -0.00057 0.00160 0.00104 1.90088 A22 1.93000 0.00000 0.00061 -0.00407 -0.00346 1.92654 A23 1.87820 -0.00003 0.00025 0.00059 0.00084 1.87904 A24 1.84197 0.00017 0.00030 0.00167 0.00197 1.84394 A25 2.11217 0.00009 -0.00112 0.00404 0.00290 2.11507 A26 2.02767 -0.00012 0.00050 -0.00234 -0.00186 2.02581 A27 2.14327 0.00002 0.00062 -0.00181 -0.00120 2.14207 A28 2.08813 0.00008 -0.00110 0.00333 0.00222 2.09035 A29 2.04348 -0.00014 0.00056 -0.00204 -0.00151 2.04197 A30 2.15105 0.00006 0.00055 -0.00090 -0.00038 2.15068 D1 0.46607 -0.00002 0.00102 0.00176 0.00278 0.46885 D2 -1.55175 -0.00031 0.00065 -0.00270 -0.00205 -1.55380 D3 2.57730 -0.00016 0.00081 0.00374 0.00455 2.58185 D4 2.47142 0.00012 0.00161 0.00282 0.00443 2.47585 D5 0.45361 -0.00017 0.00124 -0.00164 -0.00040 0.45321 D6 -1.70053 -0.00002 0.00140 0.00480 0.00620 -1.69433 D7 -1.67367 0.00012 0.00181 0.00371 0.00552 -1.66815 D8 2.59170 -0.00017 0.00143 -0.00075 0.00069 2.59239 D9 0.43756 -0.00002 0.00160 0.00569 0.00729 0.44486 D10 0.31202 -0.00018 0.00170 -0.01894 -0.01725 0.29478 D11 2.48896 -0.00028 0.00206 -0.02417 -0.02211 2.46685 D12 -1.78816 -0.00014 0.00191 -0.02223 -0.02032 -1.80848 D13 -1.82444 0.00011 0.00295 -0.01718 -0.01423 -1.83867 D14 0.35250 0.00002 0.00332 -0.02241 -0.01909 0.33341 D15 2.35856 0.00016 0.00317 -0.02047 -0.01730 2.34126 D16 2.46016 -0.00029 0.00157 -0.01939 -0.01781 2.44235 D17 -1.64609 -0.00038 0.00194 -0.02462 -0.02268 -1.66876 D18 0.35998 -0.00024 0.00179 -0.02268 -0.02089 0.33909 D19 -0.95008 -0.00016 -0.00408 0.00874 0.00466 -0.94542 D20 -3.10166 0.00010 -0.00383 0.01446 0.01063 -3.09103 D21 1.14386 0.00003 -0.00445 0.01453 0.01009 1.15395 D22 1.16751 -0.00030 -0.00456 0.01069 0.00614 1.17365 D23 -0.98406 -0.00004 -0.00431 0.01641 0.01210 -0.97196 D24 -3.02173 -0.00011 -0.00492 0.01648 0.01156 -3.01017 D25 -3.10435 0.00013 -0.00359 0.01529 0.01170 -3.09265 D26 1.02726 0.00038 -0.00334 0.02101 0.01766 1.04492 D27 -1.01041 0.00031 -0.00395 0.02108 0.01712 -0.99329 D28 0.73054 0.00020 0.00285 -0.01021 -0.00735 0.72320 D29 -2.37749 -0.00004 0.00250 -0.02304 -0.02052 -2.39801 D30 2.87147 -0.00021 0.00238 -0.01629 -0.01390 2.85758 D31 -0.23656 -0.00044 0.00203 -0.02911 -0.02707 -0.26363 D32 -1.36835 -0.00002 0.00369 -0.01675 -0.01307 -1.38142 D33 1.80680 -0.00026 0.00334 -0.02958 -0.02624 1.78056 D34 -0.60069 0.00002 -0.00234 0.01709 0.01475 -0.58594 D35 2.55343 0.00024 -0.00234 0.02729 0.02494 2.57838 D36 -2.76810 0.00017 -0.00218 0.02108 0.01890 -2.74920 D37 0.38603 0.00039 -0.00218 0.03127 0.02909 0.41512 D38 1.51151 -0.00001 -0.00300 0.02089 0.01789 1.52940 D39 -1.61755 0.00020 -0.00300 0.03108 0.02808 -1.58947 D40 0.05128 0.00001 -0.00018 -0.00124 -0.00142 0.04986 D41 -3.12604 0.00026 0.00019 0.01239 0.01259 -3.11344 D42 -3.10369 -0.00022 -0.00018 -0.01212 -0.01231 -3.11600 D43 0.00217 0.00003 0.00019 0.00151 0.00171 0.00388 Item Value Threshold Converged? Maximum Force 0.002727 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.045134 0.001800 NO RMS Displacement 0.011043 0.001200 NO Predicted change in Energy=-7.936774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757564 -1.252938 -0.034559 2 6 0 0.757205 -1.170072 -0.295618 3 1 0 -1.239961 -1.736842 -0.904621 4 1 0 0.939070 -1.141295 -1.387967 5 1 0 1.251553 -2.086580 0.070972 6 1 0 -0.947647 -1.922916 0.824530 7 6 0 1.408590 0.067721 0.344778 8 6 0 -1.449109 0.100973 0.234901 9 6 0 -0.649750 1.299540 -0.183593 10 6 0 0.685361 1.302637 -0.106902 11 1 0 2.481687 0.112509 0.088446 12 1 0 -2.442032 0.110636 -0.252766 13 1 0 -1.219838 2.157207 -0.525892 14 1 0 1.293571 2.158174 -0.376021 15 1 0 1.357956 -0.006930 1.450810 16 1 0 -1.649373 0.192823 1.325104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539332 0.000000 3 H 1.106290 2.163512 0.000000 4 H 2.173188 1.107759 2.310082 0.000000 5 H 2.177762 1.103973 2.698470 1.766271 0.000000 6 H 1.105911 2.174403 1.763529 3.010944 2.330476 7 C 2.565202 1.538356 3.439807 2.164388 2.177302 8 C 1.543994 2.600928 2.172514 3.143299 3.479344 9 C 2.559097 2.844477 3.176137 3.151593 3.891730 10 C 2.935681 2.480940 3.685329 2.770974 3.440785 11 H 3.517431 2.183199 4.272815 2.476184 2.519826 12 H 2.178159 3.446326 2.298492 3.779929 4.309888 13 H 3.476232 3.877178 3.912475 4.035365 4.947095 14 H 3.994926 3.372147 4.676468 3.469323 4.268431 15 H 2.869544 2.182615 3.910221 3.085596 2.498042 16 H 2.175829 3.205595 2.977062 3.980033 3.896652 6 7 8 9 10 6 H 0.000000 7 C 3.121643 0.000000 8 C 2.166854 2.860004 0.000000 9 C 3.389584 2.456281 1.500226 0.000000 10 C 3.733427 1.500697 2.473214 1.337314 0.000000 11 H 4.055257 1.104196 3.933540 3.359902 2.163644 12 H 2.743918 3.896946 1.106259 2.151872 3.350034 13 H 4.306406 3.468811 2.204420 1.085247 2.129701 14 H 4.808293 2.214221 3.482470 2.133255 1.083646 15 H 3.062521 1.109704 3.060996 2.899831 2.143319 16 H 2.284589 3.213694 1.112243 2.121376 2.955217 11 12 13 14 15 11 H 0.000000 12 H 4.935528 0.000000 13 H 4.273113 2.399335 0.000000 14 H 2.410829 4.261729 2.517874 0.000000 15 H 1.770049 4.166042 3.903314 2.833572 0.000000 16 H 4.312938 1.767692 2.733036 3.926493 3.016577 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 -1.055689 -1.009112 -0.036615 2 6 0 0.428092 -1.328180 -0.293778 3 1 0 -1.646454 -1.350565 -0.907411 4 1 0 0.613577 -1.350182 -1.385676 5 1 0 0.663046 -2.341821 0.075117 6 1 0 -1.417289 -1.603965 0.822707 7 6 0 1.380768 -0.304270 0.346970 8 6 0 -1.367233 0.479518 0.229538 9 6 0 -0.279737 1.424796 -0.188168 10 6 0 1.008968 1.076631 -0.107968 11 1 0 2.428411 -0.543857 0.093413 12 1 0 -2.321527 0.749238 -0.260751 13 1 0 -0.603299 2.401639 -0.532907 14 1 0 1.821458 1.741522 -0.376424 15 1 0 1.309788 -0.361031 1.452946 16 1 0 -1.538725 0.622734 1.319108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6448433 4.5693380 2.5739537 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 146.4555454968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000357 -0.000070 -0.002949 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201201942366E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 0.000473646 0.000591413 0.000180499 2 6 -0.000538508 0.000401203 0.000200943 3 1 -0.000068282 -0.000074659 -0.000275975 4 1 -0.000149646 0.000173857 -0.000132344 5 1 0.000036865 -0.000416828 0.000357965 6 1 0.000214749 -0.000045855 0.000316970 7 6 -0.000575680 -0.000210680 -0.000113735 8 6 0.000341509 -0.000268630 -0.000080181 9 6 0.000007937 -0.000264490 0.000243752 10 6 0.000098698 -0.000238838 0.000035801 11 1 0.000372992 -0.000132112 -0.000337673 12 1 -0.000096038 -0.000143435 -0.000413183 13 1 -0.000266724 0.000316962 0.000068756 14 1 0.000199700 0.000320500 0.000037422 15 1 0.000069174 0.000011813 0.000013133 16 1 -0.000120394 -0.000020221 -0.000102150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591413 RMS 0.000262592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786431 RMS 0.000177887 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-04 DEPred=-7.94D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.0992D+00 3.1234D-01 Trust test= 1.36D+00 RLast= 1.04D-01 DXMaxT set to 6.54D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00194 0.00424 0.01278 0.01400 0.01856 Eigenvalues --- 0.02756 0.02994 0.03595 0.04727 0.04768 Eigenvalues --- 0.05042 0.05608 0.05896 0.07746 0.08372 Eigenvalues --- 0.08715 0.08972 0.09701 0.10017 0.11791 Eigenvalues --- 0.12520 0.15985 0.16003 0.19463 0.20331 Eigenvalues --- 0.21878 0.24299 0.26036 0.26783 0.27711 Eigenvalues --- 0.27951 0.28315 0.30724 0.31064 0.31529 Eigenvalues --- 0.31688 0.32470 0.34417 0.35362 0.36283 Eigenvalues --- 0.41328 0.63983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.20273909D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66621 -0.66621 Iteration 1 RMS(Cart)= 0.03051217 RMS(Int)= 0.00048774 Iteration 2 RMS(Cart)= 0.00060248 RMS(Int)= 0.00011741 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90892 -0.00079 -0.00110 -0.00164 -0.00276 2.90616 R2 2.09059 0.00028 0.00133 0.00033 0.00166 2.09225 R3 2.08987 0.00024 0.00228 0.00042 0.00269 2.09256 R4 2.91773 -0.00047 -0.00082 -0.00081 -0.00170 2.91602 R5 2.09336 0.00011 0.00189 -0.00054 0.00135 2.09471 R6 2.08621 0.00048 0.00211 0.00137 0.00348 2.08968 R7 2.90707 -0.00038 -0.00225 -0.00032 -0.00251 2.90456 R8 2.83591 0.00003 -0.00424 0.00078 -0.00339 2.83251 R9 2.08663 0.00044 -0.00008 0.00236 0.00227 2.08890 R10 2.09704 0.00001 0.00002 -0.00009 -0.00007 2.09696 R11 2.83502 -0.00002 -0.00244 0.00111 -0.00137 2.83364 R12 2.09053 0.00027 -0.00036 0.00104 0.00068 2.09120 R13 2.10183 -0.00008 -0.00069 -0.00089 -0.00158 2.10026 R14 2.52716 0.00029 -0.00274 0.00137 -0.00136 2.52580 R15 2.05082 0.00037 0.00027 0.00184 0.00211 2.05293 R16 2.04779 0.00036 0.00021 0.00181 0.00202 2.04981 A1 1.89574 -0.00013 -0.00134 -0.00212 -0.00331 1.89243 A2 1.91080 -0.00012 -0.00119 -0.00242 -0.00348 1.90732 A3 2.00770 0.00015 0.00074 0.00439 0.00465 2.01235 A4 1.84523 0.00012 0.00208 0.00163 0.00364 1.84887 A5 1.90235 -0.00004 -0.00100 -0.00188 -0.00273 1.89962 A6 1.89513 0.00001 0.00085 0.00021 0.00122 1.89635 A7 1.90730 -0.00014 0.00038 -0.00192 -0.00149 1.90581 A8 1.91733 -0.00012 -0.00248 -0.00327 -0.00563 1.91170 A9 1.97076 0.00015 -0.00001 0.00329 0.00299 1.97375 A10 1.84990 0.00015 0.00365 0.00351 0.00713 1.85703 A11 1.89661 -0.00003 0.00072 -0.00010 0.00072 1.89733 A12 1.91787 -0.00001 -0.00196 -0.00148 -0.00336 1.91451 A13 1.91003 0.00011 0.00231 0.00589 0.00805 1.91807 A14 1.92570 -0.00011 -0.00331 -0.00448 -0.00772 1.91798 A15 1.91927 -0.00009 0.00142 0.00014 0.00155 1.92081 A16 1.94454 0.00005 -0.00266 -0.00148 -0.00404 1.94050 A17 1.91065 -0.00004 0.00106 -0.00030 0.00074 1.91139 A18 1.85297 0.00007 0.00120 0.00003 0.00122 1.85419 A19 1.99680 0.00008 0.00124 0.00541 0.00614 2.00294 A20 1.91000 -0.00010 -0.00140 -0.00294 -0.00415 1.90584 A21 1.90088 -0.00008 0.00069 -0.00070 0.00009 1.90098 A22 1.92654 0.00004 -0.00230 -0.00207 -0.00421 1.92234 A23 1.87904 -0.00002 0.00056 -0.00064 0.00006 1.87911 A24 1.84394 0.00008 0.00132 0.00066 0.00191 1.84585 A25 2.11507 -0.00008 0.00193 0.00657 0.00813 2.12320 A26 2.02581 -0.00004 -0.00124 -0.00409 -0.00517 2.02064 A27 2.14207 0.00012 -0.00080 -0.00243 -0.00307 2.13899 A28 2.09035 -0.00018 0.00148 0.00522 0.00641 2.09676 A29 2.04197 0.00009 -0.00101 -0.00276 -0.00366 2.03831 A30 2.15068 0.00009 -0.00025 -0.00250 -0.00264 2.14803 D1 0.46885 0.00002 0.00185 0.02266 0.02451 0.49335 D2 -1.55380 -0.00001 -0.00137 0.02137 0.01996 -1.53384 D3 2.58185 -0.00002 0.00303 0.02338 0.02636 2.60821 D4 2.47585 0.00003 0.00295 0.02214 0.02516 2.50101 D5 0.45321 0.00000 -0.00027 0.02085 0.02061 0.47382 D6 -1.69433 -0.00001 0.00413 0.02285 0.02701 -1.66732 D7 -1.66815 0.00006 0.00368 0.02368 0.02739 -1.64076 D8 2.59239 0.00003 0.00046 0.02239 0.02284 2.61523 D9 0.44486 0.00003 0.00486 0.02439 0.02924 0.47409 D10 0.29478 -0.00012 -0.01149 -0.04768 -0.05918 0.23560 D11 2.46685 -0.00008 -0.01473 -0.04875 -0.06351 2.40334 D12 -1.80848 -0.00008 -0.01354 -0.04994 -0.06344 -1.87192 D13 -1.83867 -0.00003 -0.00948 -0.04654 -0.05600 -1.89466 D14 0.33341 0.00001 -0.01272 -0.04762 -0.06033 0.27308 D15 2.34126 0.00000 -0.01153 -0.04881 -0.06026 2.28100 D16 2.44235 -0.00016 -0.01187 -0.04759 -0.05950 2.38285 D17 -1.66876 -0.00012 -0.01511 -0.04866 -0.06384 -1.73260 D18 0.33909 -0.00012 -0.01392 -0.04986 -0.06376 0.27533 D19 -0.94542 0.00008 0.00311 0.01236 0.01555 -0.92987 D20 -3.09103 0.00002 0.00708 0.01323 0.02036 -3.07067 D21 1.15395 0.00005 0.00672 0.01577 0.02252 1.17647 D22 1.17365 -0.00002 0.00409 0.01202 0.01613 1.18977 D23 -0.97196 -0.00008 0.00806 0.01289 0.02094 -0.95102 D24 -3.01017 -0.00006 0.00770 0.01543 0.02310 -2.98707 D25 -3.09265 0.00014 0.00779 0.01536 0.02321 -3.06944 D26 1.04492 0.00007 0.01177 0.01623 0.02803 1.07295 D27 -0.99329 0.00010 0.01141 0.01877 0.03019 -0.96310 D28 0.72320 -0.00021 -0.00489 -0.02623 -0.03118 0.69202 D29 -2.39801 -0.00014 -0.01367 -0.02409 -0.03780 -2.43581 D30 2.85758 -0.00023 -0.00926 -0.02883 -0.03812 2.81946 D31 -0.26363 -0.00017 -0.01804 -0.02670 -0.04474 -0.30837 D32 -1.38142 -0.00014 -0.00871 -0.02986 -0.03858 -1.42000 D33 1.78056 -0.00007 -0.01748 -0.02773 -0.04520 1.73536 D34 -0.58594 0.00023 0.00983 0.03745 0.04734 -0.53860 D35 2.57838 0.00014 0.01662 0.03565 0.05229 2.63067 D36 -2.74920 0.00027 0.01259 0.03894 0.05161 -2.69759 D37 0.41512 0.00017 0.01938 0.03714 0.05656 0.47168 D38 1.52940 0.00017 0.01192 0.03960 0.05151 1.58091 D39 -1.58947 0.00007 0.01871 0.03780 0.05646 -1.53301 D40 0.04986 -0.00005 -0.00095 0.00125 0.00027 0.05014 D41 -3.11344 -0.00012 0.00839 -0.00102 0.00733 -3.10612 D42 -3.11600 0.00005 -0.00820 0.00316 -0.00503 -3.12103 D43 0.00388 -0.00002 0.00114 0.00089 0.00203 0.00591 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.127611 0.001800 NO RMS Displacement 0.030454 0.001200 NO Predicted change in Energy=-8.034346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755829 -1.253588 -0.018924 2 6 0 0.754595 -1.171689 -0.296355 3 1 0 -1.241229 -1.765110 -0.872481 4 1 0 0.923189 -1.147920 -1.391675 5 1 0 1.249078 -2.088086 0.075835 6 1 0 -0.931136 -1.900349 0.862643 7 6 0 1.416485 0.065402 0.331306 8 6 0 -1.457694 0.100581 0.215057 9 6 0 -0.648149 1.302434 -0.170538 10 6 0 0.686079 1.304292 -0.091029 11 1 0 2.481741 0.110751 0.039620 12 1 0 -2.426185 0.105750 -0.320295 13 1 0 -1.215950 2.171785 -0.489936 14 1 0 1.292297 2.170564 -0.333260 15 1 0 1.400946 -0.014982 1.437947 16 1 0 -1.708517 0.194812 1.293686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537873 0.000000 3 H 1.107171 2.160412 0.000000 4 H 2.171339 1.108475 2.309803 0.000000 5 H 2.173711 1.105813 2.684259 1.773049 0.000000 6 H 1.107336 2.171615 1.767796 3.014403 2.325435 7 C 2.565412 1.537027 3.444317 2.164291 2.175041 8 C 1.543093 2.602775 2.170345 3.131924 3.483714 9 C 2.562778 2.846894 3.202233 3.156662 3.893045 10 C 2.937183 2.485425 3.707615 2.785901 3.442825 11 H 3.513788 2.177284 4.267469 2.462102 2.521042 12 H 2.174561 3.427796 2.282356 3.733343 4.298535 13 H 3.488086 3.885787 3.955518 4.050863 4.954086 14 H 4.002305 3.385432 4.711586 3.502688 4.278473 15 H 2.882411 2.182554 3.922004 3.085216 2.485191 16 H 2.174493 3.234574 2.958366 3.992489 3.929651 6 7 8 9 10 6 H 0.000000 7 C 3.107704 0.000000 8 C 2.168029 2.876744 0.000000 9 C 3.377183 2.458619 1.499500 0.000000 10 C 3.714108 1.498902 2.477574 1.336596 0.000000 11 H 4.045939 1.105400 3.943353 3.355665 2.160096 12 H 2.767481 3.897733 1.106618 2.148463 3.342941 13 H 4.300334 3.470014 2.201214 1.086363 2.128235 14 H 4.790217 2.211058 3.485389 2.132008 1.084714 15 H 3.053554 1.109665 3.111373 2.919178 2.142262 16 H 2.275921 3.272393 1.111409 2.120179 2.980347 11 12 13 14 15 11 H 0.000000 12 H 4.921108 0.000000 13 H 4.266288 2.400406 0.000000 14 H 2.407623 4.253321 2.513136 0.000000 15 H 1.771791 4.213422 3.917503 2.815243 0.000000 16 H 4.374701 1.768591 2.707832 3.944038 3.119869 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 -1.028291 -1.036632 -0.018123 2 6 0 0.458334 -1.318489 -0.293002 3 1 0 -1.620893 -1.421199 -0.870624 4 1 0 0.628744 -1.340202 -1.388084 5 1 0 0.719643 -2.324806 0.083648 6 1 0 -1.353607 -1.619222 0.865593 7 6 0 1.395590 -0.272334 0.331148 8 6 0 -1.387148 0.446819 0.209315 9 6 0 -0.313965 1.419293 -0.179366 10 6 0 0.982129 1.103224 -0.097335 11 1 0 2.441191 -0.483575 0.041311 12 1 0 -2.325962 0.680577 -0.327889 13 1 0 -0.657745 2.397630 -0.503184 14 1 0 1.777683 1.798897 -0.341747 15 1 0 1.360306 -0.342056 1.438058 16 1 0 -1.609254 0.602669 1.287095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6440596 4.5663557 2.5609462 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 146.3950865615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000629 -0.000592 -0.012555 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213336198061E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060817 -0.000158100 0.000351316 2 6 -0.000399515 -0.000164884 0.000145109 3 1 -0.000109441 -0.000288250 0.000242118 4 1 0.000051372 -0.000021529 0.000329625 5 1 0.000030652 0.000075416 -0.000500054 6 1 0.000038967 0.000338724 -0.000266715 7 6 0.000641024 -0.000684516 -0.000068127 8 6 0.000298071 -0.000410115 -0.000520939 9 6 -0.000557621 0.000303546 0.000335461 10 6 0.000310485 0.000530949 -0.000034578 11 1 0.000361653 0.000065613 0.000123820 12 1 -0.000326456 0.000053102 -0.000251798 13 1 -0.000091510 0.000113161 0.000014894 14 1 0.000006143 0.000103666 -0.000103583 15 1 -0.000046603 0.000068827 -0.000013972 16 1 -0.000268040 0.000074389 0.000217420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684516 RMS 0.000284130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821987 RMS 0.000181969 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 2 3 4 5 DE= -1.21D-04 DEPred=-8.03D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.0992D+00 7.9750D-01 Trust test= 1.51D+00 RLast= 2.66D-01 DXMaxT set to 7.97D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00056 0.00596 0.01270 0.01419 0.01854 Eigenvalues --- 0.02764 0.02972 0.03583 0.04731 0.04857 Eigenvalues --- 0.05311 0.05727 0.05877 0.07840 0.08396 Eigenvalues --- 0.08772 0.09113 0.09785 0.10098 0.11832 Eigenvalues --- 0.12568 0.15990 0.16015 0.19671 0.20393 Eigenvalues --- 0.21909 0.25394 0.26178 0.26818 0.27722 Eigenvalues --- 0.27962 0.28449 0.30890 0.31293 0.31534 Eigenvalues --- 0.31655 0.32630 0.35108 0.35490 0.38363 Eigenvalues --- 0.42280 0.66847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.08501066D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94118 -0.60921 -0.33197 Iteration 1 RMS(Cart)= 0.06970643 RMS(Int)= 0.00259442 Iteration 2 RMS(Cart)= 0.00317197 RMS(Int)= 0.00075114 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00075114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90616 0.00017 -0.00314 0.00180 -0.00155 2.90461 R2 2.09225 -0.00001 0.00223 -0.00001 0.00222 2.09447 R3 2.09256 -0.00042 0.00367 -0.00070 0.00297 2.09553 R4 2.91602 0.00009 -0.00201 0.00138 -0.00120 2.91482 R5 2.09471 -0.00032 0.00221 -0.00109 0.00112 2.09584 R6 2.08968 -0.00022 0.00432 -0.00039 0.00393 2.09362 R7 2.90456 0.00032 -0.00349 -0.00011 -0.00318 2.90138 R8 2.83251 0.00082 -0.00531 -0.00082 -0.00565 2.82687 R9 2.08890 0.00032 0.00210 0.00193 0.00403 2.09293 R10 2.09696 -0.00002 -0.00006 -0.00033 -0.00039 2.09657 R11 2.83364 0.00029 -0.00251 0.00005 -0.00272 2.83092 R12 2.09120 0.00041 0.00046 0.00131 0.00177 2.09297 R13 2.10026 0.00028 -0.00182 -0.00016 -0.00198 2.09828 R14 2.52580 0.00078 -0.00264 -0.00048 -0.00294 2.52286 R15 2.05293 0.00013 0.00212 0.00133 0.00345 2.05638 R16 2.04981 0.00011 0.00200 0.00118 0.00318 2.05299 A1 1.89243 0.00000 -0.00379 0.00035 -0.00239 1.89005 A2 1.90732 0.00004 -0.00387 -0.00132 -0.00428 1.90304 A3 2.01235 0.00008 0.00474 0.00186 0.00334 2.01569 A4 1.84887 -0.00007 0.00446 -0.00049 0.00348 1.85234 A5 1.89962 -0.00002 -0.00307 -0.00007 -0.00217 1.89745 A6 1.89635 -0.00004 0.00158 -0.00050 0.00209 1.89844 A7 1.90581 -0.00005 -0.00121 0.00062 -0.00024 1.90557 A8 1.91170 0.00005 -0.00654 -0.00063 -0.00640 1.90529 A9 1.97375 0.00019 0.00281 0.00001 0.00090 1.97466 A10 1.85703 -0.00011 0.00853 0.00106 0.00931 1.86634 A11 1.89733 -0.00003 0.00104 -0.00002 0.00160 1.89892 A12 1.91451 -0.00006 -0.00414 -0.00096 -0.00456 1.90995 A13 1.91807 -0.00010 0.00872 0.00385 0.01177 1.92984 A14 1.91798 0.00022 -0.00891 -0.00127 -0.00982 1.90817 A15 1.92081 -0.00004 0.00216 0.00124 0.00344 1.92425 A16 1.94050 0.00005 -0.00513 -0.00246 -0.00709 1.93341 A17 1.91139 -0.00006 0.00122 -0.00148 -0.00035 1.91104 A18 1.85419 -0.00007 0.00175 -0.00001 0.00164 1.85584 A19 2.00294 0.00012 0.00640 0.00708 0.01017 2.01311 A20 1.90584 0.00005 -0.00460 -0.00026 -0.00366 1.90219 A21 1.90098 -0.00002 0.00044 -0.00015 0.00096 1.90193 A22 1.92234 -0.00005 -0.00511 -0.00436 -0.00846 1.91387 A23 1.87911 -0.00008 0.00034 -0.00239 -0.00102 1.87809 A24 1.84585 -0.00004 0.00245 -0.00049 0.00154 1.84739 A25 2.12320 -0.00003 0.00861 0.00996 0.01638 2.13958 A26 2.02064 -0.00001 -0.00548 -0.00567 -0.01010 2.01054 A27 2.13899 0.00004 -0.00329 -0.00434 -0.00657 2.13242 A28 2.09676 -0.00008 0.00677 0.00728 0.01254 2.10930 A29 2.03831 0.00011 -0.00395 -0.00348 -0.00674 2.03157 A30 2.14803 -0.00004 -0.00261 -0.00378 -0.00571 2.14232 D1 0.49335 0.00008 0.02399 0.05865 0.08260 0.57596 D2 -1.53384 0.00022 0.01810 0.05738 0.07516 -1.45867 D3 2.60821 0.00013 0.02632 0.05907 0.08507 2.69328 D4 2.50101 0.00002 0.02515 0.05755 0.08317 2.58418 D5 0.47382 0.00015 0.01927 0.05628 0.07573 0.54955 D6 -1.66732 0.00007 0.02748 0.05797 0.08563 -1.58168 D7 -1.64076 0.00005 0.02761 0.05719 0.08496 -1.55580 D8 2.61523 0.00019 0.02173 0.05592 0.07752 2.69275 D9 0.47409 0.00010 0.02994 0.05761 0.08742 0.56152 D10 0.23560 -0.00012 -0.06142 -0.08617 -0.14751 0.08809 D11 2.40334 -0.00005 -0.06712 -0.08694 -0.15419 2.24915 D12 -1.87192 -0.00008 -0.06645 -0.08775 -0.15382 -2.02574 D13 -1.89466 -0.00016 -0.05743 -0.08787 -0.14504 -2.03971 D14 0.27308 -0.00009 -0.06312 -0.08864 -0.15173 0.12135 D15 2.28100 -0.00012 -0.06246 -0.08944 -0.15136 2.12964 D16 2.38285 -0.00005 -0.06191 -0.08698 -0.14912 2.23373 D17 -1.73260 0.00003 -0.06761 -0.08775 -0.15580 -1.88840 D18 0.27533 0.00000 -0.06695 -0.08855 -0.15543 0.11989 D19 -0.92987 0.00013 0.01618 0.00167 0.01838 -0.91149 D20 -3.07067 -0.00001 0.02269 0.00305 0.02604 -3.04463 D21 1.17647 -0.00003 0.02455 0.00309 0.02782 1.20429 D22 1.18977 0.00017 0.01721 0.00246 0.01980 1.20958 D23 -0.95102 0.00003 0.02372 0.00383 0.02746 -0.92356 D24 -2.98707 0.00001 0.02558 0.00387 0.02924 -2.95783 D25 -3.06944 -0.00001 0.02573 0.00318 0.02933 -3.04012 D26 1.07295 -0.00016 0.03224 0.00456 0.03698 1.10993 D27 -0.96310 -0.00017 0.03410 0.00459 0.03877 -0.92433 D28 0.69202 -0.00021 -0.03178 -0.03283 -0.06490 0.62712 D29 -2.43581 -0.00014 -0.04239 -0.03462 -0.07723 -2.51304 D30 2.81946 0.00003 -0.04049 -0.03346 -0.07406 2.74540 D31 -0.30837 0.00010 -0.05110 -0.03525 -0.08640 -0.39477 D32 -1.42000 -0.00006 -0.04064 -0.03585 -0.07647 -1.49647 D33 1.73536 0.00000 -0.05125 -0.03765 -0.08880 1.64655 D34 -0.53860 0.00021 0.04945 0.05937 0.10926 -0.42934 D35 2.63067 0.00009 0.05750 0.06147 0.11914 2.74981 D36 -2.69759 0.00009 0.05485 0.05789 0.11334 -2.58424 D37 0.47168 -0.00003 0.06289 0.05999 0.12322 0.59491 D38 1.58091 0.00020 0.05442 0.06206 0.11646 1.69736 D39 -1.53301 0.00008 0.06246 0.06416 0.12634 -1.40667 D40 0.05014 -0.00007 -0.00022 0.00229 0.00195 0.05208 D41 -3.10612 -0.00014 0.01108 0.00421 0.01509 -3.09103 D42 -3.12103 0.00006 -0.00882 0.00005 -0.00863 -3.12966 D43 0.00591 -0.00002 0.00247 0.00198 0.00451 0.01041 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.282017 0.001800 NO RMS Displacement 0.069384 0.001200 NO Predicted change in Energy=-1.268734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751677 -1.255503 0.021342 2 6 0 0.747963 -1.173382 -0.305567 3 1 0 -1.250352 -1.839956 -0.777511 4 1 0 0.879981 -1.146268 -1.406418 5 1 0 1.250117 -2.091927 0.057126 6 1 0 -0.886673 -1.835035 0.957072 7 6 0 1.432096 0.057917 0.305292 8 6 0 -1.474295 0.099306 0.167919 9 6 0 -0.643537 1.306205 -0.144199 10 6 0 0.688489 1.305037 -0.054566 11 1 0 2.479923 0.109002 -0.049772 12 1 0 -2.380009 0.095448 -0.469532 13 1 0 -1.205380 2.197955 -0.414885 14 1 0 1.290442 2.191065 -0.235858 15 1 0 1.481196 -0.038303 1.409478 16 1 0 -1.838563 0.203089 1.211680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537053 0.000000 3 H 1.108345 2.158776 0.000000 4 H 2.170884 1.109070 2.327025 0.000000 5 H 2.169808 1.107894 2.648104 1.781357 0.000000 6 H 1.108906 2.168888 1.772305 3.030107 2.332760 7 C 2.564091 1.535345 3.459756 2.164450 2.171757 8 C 1.542455 2.604296 2.169038 3.093963 3.498028 9 C 2.569328 2.847923 3.266135 3.151020 3.895351 10 C 2.938742 2.491806 3.764669 2.805899 3.444889 11 H 3.508586 2.170168 4.271182 2.444588 2.523478 12 H 2.171979 3.379501 2.262027 3.612084 4.270807 13 H 3.510344 3.897873 4.054411 4.063951 4.965415 14 H 4.014378 3.408614 4.795639 3.560405 4.293191 15 H 2.897278 2.183441 3.935763 3.085177 2.469742 16 H 2.173871 3.299519 2.911513 4.008202 4.017467 6 7 8 9 10 6 H 0.000000 7 C 3.063458 0.000000 8 C 2.170193 2.909930 0.000000 9 C 3.337560 2.463436 1.498060 0.000000 10 C 3.655762 1.495913 2.486146 1.335039 0.000000 11 H 4.015842 1.107530 3.960218 3.346373 2.154010 12 H 2.827016 3.890232 1.107554 2.141754 3.324302 13 H 4.271867 3.471988 2.194608 1.088190 2.124588 14 H 4.729946 2.205273 3.490310 2.128768 1.086398 15 H 3.006613 1.109458 3.208635 2.955690 2.139246 16 H 2.263817 3.397032 1.110360 2.117395 3.033754 11 12 13 14 15 11 H 0.000000 12 H 4.878045 0.000000 13 H 4.251881 2.408999 0.000000 14 H 2.405094 4.233016 2.502244 0.000000 15 H 1.774420 4.296216 3.942949 2.777337 0.000000 16 H 4.499938 1.769526 2.650684 3.979710 3.334396 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 -0.976974 -1.083425 0.029205 2 6 0 0.509338 -1.297712 -0.298657 3 1 0 -1.581412 -1.567612 -0.763667 4 1 0 0.641848 -1.307657 -1.399737 5 1 0 0.824048 -2.292742 0.073233 6 1 0 -1.220157 -1.616378 0.970744 7 6 0 1.421082 -0.216977 0.299690 8 6 0 -1.422067 0.387418 0.162180 9 6 0 -0.373135 1.406595 -0.162170 10 6 0 0.933422 1.147319 -0.072655 11 1 0 2.458112 -0.374128 -0.055969 12 1 0 -2.312551 0.553458 -0.475114 13 1 0 -0.751417 2.387858 -0.441782 14 1 0 1.695793 1.897549 -0.262929 15 1 0 1.452803 -0.310002 1.404786 16 1 0 -1.757059 0.570352 1.204876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6479127 4.5559068 2.5392724 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 146.2922851265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.001454 -0.001359 -0.022112 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.238519157591E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095852 -0.000706280 0.000804973 2 6 -0.000977326 -0.000726753 0.000288249 3 1 0.000012222 -0.000345229 0.000979890 4 1 0.000176976 -0.000265462 0.000810605 5 1 -0.000132998 0.000527778 -0.001560301 6 1 -0.000038975 0.000731781 -0.000914360 7 6 0.002410671 -0.001529072 -0.000319529 8 6 0.000280250 -0.001020349 -0.001541842 9 6 -0.001828642 0.001393901 0.000813772 10 6 0.001045987 0.001896209 0.000058180 11 1 0.000242975 0.000202095 0.000792905 12 1 -0.000468950 0.000175707 -0.000146459 13 1 0.000090748 -0.000116712 -0.000194281 14 1 -0.000173016 -0.000163750 -0.000466286 15 1 -0.000154772 -0.000013837 0.000039470 16 1 -0.000581001 -0.000040026 0.000555016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410671 RMS 0.000829945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002259899 RMS 0.000477401 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.52D-04 DEPred=-1.27D-04 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 1.3412D+00 1.8909D+00 Trust test= 1.98D+00 RLast= 6.30D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.02202 0.00010 0.01086 0.01271 0.01849 Eigenvalues --- 0.02742 0.02850 0.03245 0.03865 0.04731 Eigenvalues --- 0.04850 0.05429 0.05765 0.07757 0.08380 Eigenvalues --- 0.08760 0.09039 0.09785 0.09982 0.11876 Eigenvalues --- 0.12371 0.15854 0.16012 0.18540 0.20039 Eigenvalues --- 0.20826 0.21900 0.25908 0.26418 0.27663 Eigenvalues --- 0.27923 0.28385 0.29349 0.31033 0.31417 Eigenvalues --- 0.31546 0.31954 0.34135 0.35350 0.36593 Eigenvalues --- 0.41714 0.58297 Use linear search instead of GDIIS. RFO step: Lambda=-2.22549774D-02 EMin=-2.20241554D-02 I= 1 Eig= -2.20D-02 Dot1= -1.36D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.36D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.45D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05410452 RMS(Int)= 0.00227539 Iteration 2 RMS(Cart)= 0.00255519 RMS(Int)= 0.00053007 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00053006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90461 0.00038 0.00000 -0.00174 -0.00244 2.90217 R2 2.09447 -0.00053 0.00000 -0.04595 -0.04595 2.04852 R3 2.09553 -0.00115 0.00000 -0.04317 -0.04317 2.05236 R4 2.91482 0.00032 0.00000 0.01113 0.01086 2.92567 R5 2.09584 -0.00079 0.00000 -0.02318 -0.02318 2.07266 R6 2.09362 -0.00101 0.00000 -0.06204 -0.06204 2.03157 R7 2.90138 0.00112 0.00000 0.04570 0.04538 2.94676 R8 2.82687 0.00226 0.00000 0.07176 0.07202 2.89889 R9 2.09293 -0.00001 0.00000 -0.04400 -0.04400 2.04893 R10 2.09657 0.00003 0.00000 0.00499 0.00499 2.10156 R11 2.83092 0.00099 0.00000 0.03621 0.03666 2.86758 R12 2.09297 0.00047 0.00000 -0.01351 -0.01351 2.07947 R13 2.09828 0.00071 0.00000 0.02516 0.02516 2.12344 R14 2.52286 0.00209 0.00000 0.03305 0.03373 2.55659 R15 2.05638 -0.00009 0.00000 -0.02352 -0.02352 2.03286 R16 2.05299 -0.00015 0.00000 -0.02563 -0.02563 2.02737 A1 1.89005 0.00000 0.00000 0.00454 0.00512 1.89517 A2 1.90304 0.00008 0.00000 0.02953 0.02992 1.93296 A3 2.01569 0.00028 0.00000 -0.00424 -0.00604 2.00966 A4 1.85234 -0.00019 0.00000 -0.03980 -0.04000 1.81234 A5 1.89745 -0.00012 0.00000 -0.00150 -0.00108 1.89638 A6 1.89844 -0.00008 0.00000 0.00771 0.00811 1.90655 A7 1.90557 -0.00007 0.00000 0.02439 0.02439 1.92996 A8 1.90529 0.00011 0.00000 0.01790 0.01849 1.92378 A9 1.97466 0.00038 0.00000 -0.00708 -0.00880 1.96586 A10 1.86634 -0.00039 0.00000 -0.08866 -0.08859 1.77776 A11 1.89892 0.00003 0.00000 0.02698 0.02731 1.92623 A12 1.90995 -0.00010 0.00000 0.02131 0.02161 1.93157 A13 1.92984 -0.00035 0.00000 -0.03705 -0.03724 1.89260 A14 1.90817 0.00062 0.00000 0.07302 0.07333 1.98150 A15 1.92425 -0.00012 0.00000 -0.02043 -0.02042 1.90383 A16 1.93341 0.00009 0.00000 0.00614 0.00658 1.93999 A17 1.91104 0.00004 0.00000 0.01551 0.01455 1.92560 A18 1.85584 -0.00026 0.00000 -0.03693 -0.03654 1.81930 A19 2.01311 0.00027 0.00000 0.01191 0.01099 2.02409 A20 1.90219 0.00015 0.00000 0.03389 0.03348 1.93567 A21 1.90193 -0.00017 0.00000 -0.03766 -0.03723 1.86471 A22 1.91387 -0.00011 0.00000 0.01002 0.00927 1.92314 A23 1.87809 -0.00005 0.00000 0.00687 0.00709 1.88518 A24 1.84739 -0.00013 0.00000 -0.02995 -0.02964 1.81774 A25 2.13958 -0.00021 0.00000 -0.00938 -0.01009 2.12950 A26 2.01054 0.00015 0.00000 0.01776 0.01589 2.02643 A27 2.13242 0.00007 0.00000 -0.00505 -0.00685 2.12557 A28 2.10930 -0.00017 0.00000 0.00269 0.00237 2.11167 A29 2.03157 0.00023 0.00000 0.00415 0.00295 2.03452 A30 2.14232 -0.00007 0.00000 -0.00694 -0.00813 2.13419 D1 0.57596 0.00012 0.00000 0.06363 0.06360 0.63956 D2 -1.45867 0.00057 0.00000 0.14613 0.14602 -1.31265 D3 2.69328 0.00036 0.00000 0.11068 0.11061 2.80389 D4 2.58418 -0.00007 0.00000 0.03457 0.03471 2.61889 D5 0.54955 0.00038 0.00000 0.11708 0.11713 0.66668 D6 -1.58168 0.00017 0.00000 0.08163 0.08172 -1.49996 D7 -1.55580 0.00008 0.00000 0.06502 0.06524 -1.49056 D8 2.69275 0.00053 0.00000 0.14752 0.14766 2.84041 D9 0.56152 0.00033 0.00000 0.11207 0.11225 0.67377 D10 0.08809 -0.00023 0.00000 -0.08856 -0.08866 -0.00057 D11 2.24915 -0.00005 0.00000 -0.03942 -0.03918 2.20997 D12 -2.02574 -0.00022 0.00000 -0.07705 -0.07712 -2.10287 D13 -2.03971 -0.00033 0.00000 -0.09038 -0.09034 -2.13004 D14 0.12135 -0.00015 0.00000 -0.04125 -0.04086 0.08050 D15 2.12964 -0.00032 0.00000 -0.07887 -0.07880 2.05085 D16 2.23373 0.00001 0.00000 -0.04660 -0.04682 2.18691 D17 -1.88840 0.00019 0.00000 0.00254 0.00266 -1.88573 D18 0.11989 0.00002 0.00000 -0.03508 -0.03528 0.08462 D19 -0.91149 0.00017 0.00000 -0.06786 -0.06768 -0.97917 D20 -3.04463 -0.00012 0.00000 -0.09995 -0.09981 3.13875 D21 1.20429 -0.00010 0.00000 -0.08634 -0.08581 1.11848 D22 1.20958 0.00036 0.00000 -0.02234 -0.02236 1.18721 D23 -0.92356 0.00007 0.00000 -0.05443 -0.05449 -0.97805 D24 -2.95783 0.00009 0.00000 -0.04082 -0.04049 -2.99832 D25 -3.04012 -0.00015 0.00000 -0.10144 -0.10140 -3.14152 D26 1.10993 -0.00045 0.00000 -0.13353 -0.13353 0.97640 D27 -0.92433 -0.00042 0.00000 -0.11992 -0.11953 -1.04386 D28 0.62712 -0.00037 0.00000 0.01807 0.01792 0.64505 D29 -2.51304 -0.00017 0.00000 0.09533 0.09521 -2.41783 D30 2.74540 0.00024 0.00000 0.08944 0.08950 2.83489 D31 -0.39477 0.00043 0.00000 0.16670 0.16678 -0.22799 D32 -1.49647 -0.00001 0.00000 0.05735 0.05748 -1.43899 D33 1.64655 0.00018 0.00000 0.13461 0.13476 1.78131 D34 -0.42934 0.00037 0.00000 0.04794 0.04803 -0.38131 D35 2.74981 0.00005 0.00000 -0.05037 -0.05077 2.69904 D36 -2.58424 0.00005 0.00000 -0.01408 -0.01388 -2.59812 D37 0.59491 -0.00027 0.00000 -0.11239 -0.11267 0.48223 D38 1.69736 0.00029 0.00000 0.01240 0.01255 1.70991 D39 -1.40667 -0.00003 0.00000 -0.08591 -0.08625 -1.49292 D40 0.05208 -0.00017 0.00000 -0.02022 -0.02028 0.03181 D41 -3.09103 -0.00038 0.00000 -0.10249 -0.10204 3.09012 D42 -3.12966 0.00018 0.00000 0.08535 0.08457 -3.04509 D43 0.01041 -0.00003 0.00000 0.00309 0.00281 0.01323 Item Value Threshold Converged? Maximum Force 0.002260 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.293964 0.001800 NO RMS Displacement 0.054056 0.001200 NO Predicted change in Energy=-5.312853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742712 -1.258582 0.050245 2 6 0 0.740579 -1.164557 -0.336503 3 1 0 -1.251879 -1.876236 -0.680765 4 1 0 0.852755 -1.121658 -1.426712 5 1 0 1.245687 -2.083223 -0.098432 6 1 0 -0.863765 -1.804651 0.981203 7 6 0 1.459171 0.047699 0.331076 8 6 0 -1.482648 0.097365 0.154294 9 6 0 -0.650576 1.332525 -0.136764 10 6 0 0.698882 1.327165 -0.040619 11 1 0 2.508557 0.126298 0.069928 12 1 0 -2.391772 0.097161 -0.465694 13 1 0 -1.190728 2.196898 -0.480737 14 1 0 1.294456 2.183993 -0.289845 15 1 0 1.461656 -0.093582 1.434163 16 1 0 -1.867941 0.178032 1.206762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535763 0.000000 3 H 1.084031 2.143570 0.000000 4 H 2.178455 1.096804 2.356971 0.000000 5 H 2.157746 1.075063 2.572895 1.686218 0.000000 6 H 1.086061 2.172554 1.708184 3.034959 2.386001 7 C 2.575563 1.559359 3.474930 2.196578 2.184235 8 C 1.548200 2.603087 2.155384 3.072410 3.501806 9 C 2.599480 2.865419 3.309630 3.153884 3.906996 10 C 2.961847 2.509575 3.804870 2.818096 3.454430 11 H 3.533982 2.226486 4.326033 2.557148 2.550524 12 H 2.196276 3.379386 2.289085 3.596670 4.256767 13 H 3.524628 3.879449 4.078501 4.010424 4.939809 14 H 4.014603 3.394369 4.808545 3.523477 4.271786 15 H 2.851612 2.191391 3.874797 3.100372 2.520747 16 H 2.160447 3.314904 2.856976 4.003320 4.063433 6 7 8 9 10 6 H 0.000000 7 C 3.041364 0.000000 8 C 2.164361 2.947544 0.000000 9 C 3.337240 2.514097 1.517458 0.000000 10 C 3.646129 1.534024 2.511866 1.352889 0.000000 11 H 3.991433 1.084245 3.992201 3.387894 2.174678 12 H 2.836407 3.932817 1.100406 2.160112 3.353468 13 H 4.272770 3.507144 2.212808 1.075742 2.126209 14 H 4.709858 2.230791 3.501939 2.128751 1.072835 15 H 2.922416 1.112100 3.216124 2.993847 2.185253 16 H 2.233893 3.442889 1.123676 2.149395 3.076532 11 12 13 14 15 11 H 0.000000 12 H 4.929601 0.000000 13 H 4.274964 2.419014 0.000000 14 H 2.416110 4.239584 2.492538 0.000000 15 H 1.733633 4.300553 3.993530 2.861383 0.000000 16 H 4.522035 1.754437 2.717001 4.032924 3.348389 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 -0.987529 -1.078055 0.054010 2 6 0 0.481016 -1.298015 -0.337857 3 1 0 -1.617556 -1.581111 -0.670646 4 1 0 0.594734 -1.287089 -1.428695 5 1 0 0.784624 -2.300102 -0.094125 6 1 0 -1.215526 -1.580352 0.989554 7 6 0 1.439511 -0.257538 0.318111 8 6 0 -1.428114 0.403044 0.149671 9 6 0 -0.358198 1.435545 -0.153480 10 6 0 0.960926 1.149671 -0.061298 11 1 0 2.481039 -0.401252 0.053247 12 1 0 -2.320111 0.588013 -0.467597 13 1 0 -0.707875 2.391094 -0.502583 14 1 0 1.720875 1.861753 -0.318967 15 1 0 1.417488 -0.388495 1.422254 16 1 0 -1.783364 0.569635 1.202616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5767995 4.4808108 2.5066239 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8331572812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.002736 -0.000643 0.007293 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.205205154867E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003035599 0.013940459 -0.004933151 2 6 0.003548442 0.017272241 0.004652858 3 1 -0.005737893 -0.006632306 -0.010019696 4 1 -0.001709786 0.006454929 -0.005704018 5 1 0.007579684 -0.012616946 0.008383967 6 1 0.001792871 -0.002937905 0.010731221 7 6 -0.027277758 0.007607846 -0.002581750 8 6 0.006905366 0.008780076 0.010414331 9 6 0.019282721 -0.019125994 0.001030191 10 6 -0.013386153 -0.021854352 0.001876617 11 1 0.006206746 -0.001642494 -0.006560546 12 1 0.000305169 -0.000656630 -0.003759469 13 1 -0.003390130 0.003586940 0.001527834 14 1 0.003440151 0.003699629 0.001499668 15 1 -0.002740663 0.001784064 -0.001940762 16 1 0.002145634 0.002340444 -0.004617295 ------------------------------------------------------------------- Cartesian Forces: Max 0.027277758 RMS 0.008977905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022797946 RMS 0.005267718 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 ITU= 0 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 -0.88405. Iteration 1 RMS(Cart)= 0.04751265 RMS(Int)= 0.00178377 Iteration 2 RMS(Cart)= 0.00201837 RMS(Int)= 0.00005445 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00005434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90217 -0.00309 0.00216 0.00000 0.00223 2.90440 R2 2.04852 0.01323 0.04062 0.00000 0.04062 2.08914 R3 2.05236 0.01048 0.03817 0.00000 0.03817 2.09052 R4 2.92567 -0.00520 -0.00960 0.00000 -0.00957 2.91611 R5 2.07266 0.00575 0.02049 0.00000 0.02049 2.09315 R6 2.03157 0.01620 0.05485 0.00000 0.05485 2.08642 R7 2.94676 -0.01724 -0.04012 0.00000 -0.04009 2.90667 R8 2.89889 -0.02280 -0.06367 0.00000 -0.06370 2.83519 R9 2.04893 0.00747 0.03890 0.00000 0.03890 2.08783 R10 2.10156 -0.00216 -0.00441 0.00000 -0.00441 2.09715 R11 2.86758 -0.01511 -0.03241 0.00000 -0.03245 2.83513 R12 2.07947 0.00187 0.01194 0.00000 0.01194 2.09141 R13 2.12344 -0.00489 -0.02225 0.00000 -0.02225 2.10119 R14 2.55659 -0.02147 -0.02982 0.00000 -0.02989 2.52670 R15 2.03286 0.00410 0.02080 0.00000 0.02080 2.05365 R16 2.02737 0.00452 0.02266 0.00000 0.02266 2.05002 A1 1.89517 0.00093 -0.00453 0.00000 -0.00459 1.89058 A2 1.93296 -0.00021 -0.02645 0.00000 -0.02649 1.90647 A3 2.00966 -0.00349 0.00534 0.00000 0.00552 2.01518 A4 1.81234 0.00092 0.03536 0.00000 0.03538 1.84773 A5 1.89638 0.00180 0.00095 0.00000 0.00091 1.89728 A6 1.90655 0.00057 -0.00717 0.00000 -0.00721 1.89934 A7 1.92996 0.00108 -0.02156 0.00000 -0.02156 1.90839 A8 1.92378 0.00048 -0.01635 0.00000 -0.01641 1.90738 A9 1.96586 -0.00248 0.00778 0.00000 0.00795 1.97381 A10 1.77776 0.00260 0.07831 0.00000 0.07831 1.85606 A11 1.92623 -0.00159 -0.02414 0.00000 -0.02418 1.90205 A12 1.93157 0.00042 -0.01911 0.00000 -0.01914 1.91243 A13 1.89260 0.00283 0.03292 0.00000 0.03294 1.92554 A14 1.98150 -0.00459 -0.06483 0.00000 -0.06486 1.91664 A15 1.90383 0.00084 0.01806 0.00000 0.01806 1.92188 A16 1.93999 -0.00012 -0.00581 0.00000 -0.00586 1.93413 A17 1.92560 -0.00170 -0.01287 0.00000 -0.01277 1.91283 A18 1.81930 0.00265 0.03230 0.00000 0.03226 1.85156 A19 2.02409 -0.00235 -0.00971 0.00000 -0.00962 2.01448 A20 1.93567 -0.00048 -0.02960 0.00000 -0.02956 1.90611 A21 1.86471 0.00288 0.03291 0.00000 0.03286 1.89757 A22 1.92314 0.00100 -0.00820 0.00000 -0.00812 1.91502 A23 1.88518 -0.00139 -0.00627 0.00000 -0.00629 1.87889 A24 1.81774 0.00069 0.02621 0.00000 0.02618 1.84392 A25 2.12950 0.00303 0.00892 0.00000 0.00899 2.13849 A26 2.02643 -0.00264 -0.01405 0.00000 -0.01386 2.01257 A27 2.12557 -0.00027 0.00606 0.00000 0.00624 2.13182 A28 2.11167 0.00165 -0.00209 0.00000 -0.00206 2.10960 A29 2.03452 -0.00206 -0.00261 0.00000 -0.00248 2.03203 A30 2.13419 0.00048 0.00719 0.00000 0.00731 2.14150 D1 0.63956 0.00161 -0.05623 0.00000 -0.05622 0.58333 D2 -1.31265 -0.00237 -0.12909 0.00000 -0.12908 -1.44173 D3 2.80389 -0.00148 -0.09779 0.00000 -0.09778 2.70611 D4 2.61889 0.00311 -0.03069 0.00000 -0.03070 2.58819 D5 0.66668 -0.00087 -0.10355 0.00000 -0.10355 0.56313 D6 -1.49996 0.00002 -0.07225 0.00000 -0.07226 -1.57222 D7 -1.49056 0.00097 -0.05768 0.00000 -0.05770 -1.54826 D8 2.84041 -0.00301 -0.13054 0.00000 -0.13055 2.70986 D9 0.67377 -0.00212 -0.09924 0.00000 -0.09926 0.57451 D10 -0.00057 0.00058 0.07838 0.00000 0.07840 0.07782 D11 2.20997 -0.00043 0.03464 0.00000 0.03462 2.24458 D12 -2.10287 0.00171 0.06818 0.00000 0.06819 -2.03468 D13 -2.13004 0.00041 0.07986 0.00000 0.07986 -2.05018 D14 0.08050 -0.00060 0.03612 0.00000 0.03608 0.11658 D15 2.05085 0.00154 0.06966 0.00000 0.06965 2.12050 D16 2.18691 -0.00190 0.04139 0.00000 0.04141 2.22832 D17 -1.88573 -0.00290 -0.00236 0.00000 -0.00237 -1.88810 D18 0.08462 -0.00077 0.03119 0.00000 0.03121 0.11582 D19 -0.97917 -0.00072 0.05984 0.00000 0.05982 -0.91936 D20 3.13875 0.00050 0.08824 0.00000 0.08822 -3.05621 D21 1.11848 -0.00060 0.07586 0.00000 0.07581 1.19429 D22 1.18721 -0.00232 0.01977 0.00000 0.01977 1.20699 D23 -0.97805 -0.00110 0.04817 0.00000 0.04818 -0.92987 D24 -2.99832 -0.00220 0.03580 0.00000 0.03576 -2.96255 D25 -3.14152 0.00015 0.08964 0.00000 0.08964 -3.05188 D26 0.97640 0.00137 0.11805 0.00000 0.11805 1.09445 D27 -1.04386 0.00027 0.10567 0.00000 0.10563 -0.93823 D28 0.64505 0.00243 -0.01585 0.00000 -0.01583 0.62922 D29 -2.41783 0.00138 -0.08417 0.00000 -0.08416 -2.50199 D30 2.83489 -0.00147 -0.07912 0.00000 -0.07913 2.75577 D31 -0.22799 -0.00253 -0.14744 0.00000 -0.14745 -0.37544 D32 -1.43899 0.00068 -0.05081 0.00000 -0.05083 -1.48982 D33 1.78131 -0.00038 -0.11913 0.00000 -0.11915 1.66216 D34 -0.38131 -0.00141 -0.04246 0.00000 -0.04247 -0.42378 D35 2.69904 0.00070 0.04488 0.00000 0.04492 2.74396 D36 -2.59812 0.00031 0.01227 0.00000 0.01225 -2.58587 D37 0.48223 0.00242 0.09961 0.00000 0.09964 0.58187 D38 1.70991 -0.00026 -0.01109 0.00000 -0.01111 1.69880 D39 -1.49292 0.00184 0.07625 0.00000 0.07628 -1.41664 D40 0.03181 0.00146 0.01793 0.00000 0.01793 0.04974 D41 3.09012 0.00246 0.09020 0.00000 0.09016 -3.10290 D42 -3.04509 -0.00069 -0.07476 0.00000 -0.07469 -3.11978 D43 0.01323 0.00031 -0.00249 0.00000 -0.00246 0.01076 Item Value Threshold Converged? Maximum Force 0.022798 0.000450 NO RMS Force 0.005268 0.000300 NO Maximum Displacement 0.259618 0.001800 NO RMS Displacement 0.047757 0.001200 NO Predicted change in Energy=-4.479472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750778 -1.255915 0.024677 2 6 0 0.747149 -1.172487 -0.309159 3 1 0 -1.250887 -1.844399 -0.766376 4 1 0 0.876897 -1.143541 -1.408801 5 1 0 1.250061 -2.091676 0.038951 6 1 0 -0.884184 -1.831525 0.959920 7 6 0 1.435255 0.056807 0.308286 8 6 0 -1.475347 0.099149 0.166350 9 6 0 -0.644347 1.309278 -0.143297 10 6 0 0.689663 1.307644 -0.052895 11 1 0 2.483695 0.111420 -0.035867 12 1 0 -2.381494 0.095782 -0.469045 13 1 0 -1.203858 2.198052 -0.422664 14 1 0 1.290965 2.190512 -0.242174 15 1 0 1.478973 -0.044738 1.412529 16 1 0 -1.842043 0.200284 1.211164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536942 0.000000 3 H 1.105526 2.157003 0.000000 4 H 2.171822 1.107648 2.330532 0.000000 5 H 2.168423 1.104088 2.639023 1.770366 0.000000 6 H 1.106257 2.169365 1.764861 3.030771 2.338988 7 C 2.565621 1.538146 3.461913 2.168176 2.173204 8 C 1.543137 2.604354 2.167427 3.091672 3.499114 9 C 2.572889 2.850075 3.271359 3.151509 3.897240 10 C 2.941551 2.493999 3.769637 2.807463 3.446427 11 H 3.512133 2.176855 4.278548 2.457981 2.526080 12 H 2.174875 3.379715 2.265166 3.610564 4.269804 13 H 3.512162 3.896132 4.057309 4.058110 4.963524 14 H 4.014696 3.407343 4.797531 3.556456 4.291601 15 H 2.892208 2.184399 3.929191 3.087032 2.475696 16 H 2.172356 3.301485 2.905315 4.007833 4.023465 6 7 8 9 10 6 H 0.000000 7 C 3.061083 0.000000 8 C 2.169500 2.914369 0.000000 9 C 3.337552 2.469282 1.500284 0.000000 10 C 3.654747 1.500317 2.489136 1.337071 0.000000 11 H 4.013631 1.104830 3.964222 3.351276 2.156338 12 H 2.828143 3.895297 1.106725 2.143913 3.327732 13 H 4.272145 3.476224 2.196824 1.086747 2.124848 14 H 4.727905 2.208285 3.491872 2.128798 1.084825 15 H 2.996994 1.109764 3.209622 2.960141 2.144624 16 H 2.260280 3.402420 1.111904 2.121063 3.038689 11 12 13 14 15 11 H 0.000000 12 H 4.884460 0.000000 13 H 4.254608 2.410087 0.000000 14 H 2.405783 4.233948 2.501354 0.000000 15 H 1.769662 4.296891 3.949129 2.787424 0.000000 16 H 4.502776 1.767776 2.658524 3.986093 3.336125 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 -0.978462 -1.082712 0.032088 2 6 0 0.505939 -1.297999 -0.303167 3 1 0 -1.586150 -1.569189 -0.752924 4 1 0 0.636277 -1.305609 -1.403093 5 1 0 0.819559 -2.294615 0.053777 6 1 0 -1.220019 -1.611974 0.973012 7 6 0 1.423281 -0.221744 0.301854 8 6 0 -1.422776 0.389469 0.160700 9 6 0 -0.371241 1.410013 -0.161195 10 6 0 0.936733 1.147547 -0.071328 11 1 0 2.461254 -0.377195 -0.043249 12 1 0 -2.313454 0.557863 -0.474261 13 1 0 -0.746165 2.388570 -0.449076 14 1 0 1.699111 1.893427 -0.269542 15 1 0 1.448805 -0.319308 1.407027 16 1 0 -1.760064 0.570588 1.204617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6394125 4.5469417 2.5351506 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 146.2353621363 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000301 -0.000069 0.000909 Ang= -0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002436 0.000574 -0.006384 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246376965768E-02 A.U. after 8 cycles NFock= 7 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 0.000428923 0.000966930 0.000201188 2 6 -0.000367572 0.001373898 0.000636801 3 1 -0.000598350 -0.000991426 -0.000307298 4 1 -0.000025788 0.000490427 0.000084110 5 1 0.000659902 -0.000833140 -0.000292762 6 1 0.000158560 0.000289125 0.000387259 7 6 -0.001118200 -0.000354865 -0.000560967 8 6 0.001114613 0.000154786 -0.000164589 9 6 0.000666504 -0.001025160 0.000810803 10 6 -0.000575583 -0.001047512 0.000282712 11 1 0.000822669 -0.000071559 -0.000088706 12 1 -0.000362186 0.000075402 -0.000565596 13 1 -0.000298235 0.000286385 0.000052359 14 1 0.000225843 0.000260420 -0.000197743 15 1 -0.000472331 0.000199969 -0.000210954 16 1 -0.000258770 0.000226320 -0.000066618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373898 RMS 0.000564563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135541 RMS 0.000306639 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 Update second derivatives using D2CorX and points 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00822 0.01256 0.01482 0.01850 Eigenvalues --- 0.02771 0.02936 0.03585 0.04449 0.04723 Eigenvalues --- 0.04959 0.05537 0.05820 0.07806 0.08425 Eigenvalues --- 0.08782 0.09124 0.09916 0.10057 0.11883 Eigenvalues --- 0.12579 0.16000 0.16015 0.19743 0.20301 Eigenvalues --- 0.21892 0.25320 0.26269 0.27325 0.27760 Eigenvalues --- 0.28274 0.28432 0.30871 0.31053 0.31545 Eigenvalues --- 0.31924 0.33068 0.35017 0.35443 0.37932 Eigenvalues --- 0.42966 0.67023 RFO step: Lambda=-5.31409125D-04 EMin= 1.06552774D-04 Quartic linear search produced a step of -0.00054. Iteration 1 RMS(Cart)= 0.09322685 RMS(Int)= 0.00536623 Iteration 2 RMS(Cart)= 0.00626605 RMS(Int)= 0.00120663 Iteration 3 RMS(Cart)= 0.00002354 RMS(Int)= 0.00120640 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90440 -0.00009 0.00000 -0.00260 -0.00298 2.90142 R2 2.08914 0.00102 0.00000 0.00025 0.00025 2.08940 R3 2.09052 0.00016 0.00000 -0.00232 -0.00232 2.08820 R4 2.91611 -0.00037 0.00000 -0.00232 -0.00329 2.91282 R5 2.09315 -0.00007 0.00000 -0.00260 -0.00260 2.09055 R6 2.08642 0.00090 0.00000 -0.00046 -0.00045 2.08597 R7 2.90667 -0.00114 0.00000 -0.00056 0.00004 2.90672 R8 2.83519 -0.00090 0.00000 0.00245 0.00335 2.83854 R9 2.08783 0.00080 0.00000 0.00230 0.00230 2.09012 R10 2.09715 -0.00025 0.00000 -0.00059 -0.00059 2.09656 R11 2.83513 -0.00096 0.00000 -0.00138 -0.00186 2.83326 R12 2.09141 0.00062 0.00000 0.00325 0.00325 2.09466 R13 2.10119 0.00004 0.00000 0.00159 0.00159 2.10278 R14 2.52670 -0.00076 0.00000 0.00075 0.00113 2.52782 R15 2.05365 0.00037 0.00000 0.00262 0.00262 2.05627 R16 2.05002 0.00037 0.00000 0.00190 0.00191 2.05193 A1 1.89058 0.00012 0.00000 -0.00098 0.00067 1.89125 A2 1.90647 0.00006 0.00000 -0.00131 0.00018 1.90665 A3 2.01518 -0.00021 0.00000 0.00141 -0.00378 2.01140 A4 1.84773 -0.00007 0.00000 -0.00110 -0.00186 1.84587 A5 1.89728 0.00012 0.00000 -0.00115 0.00052 1.89781 A6 1.89934 0.00000 0.00000 0.00288 0.00434 1.90368 A7 1.90839 0.00007 0.00000 0.00166 0.00226 1.91066 A8 1.90738 0.00014 0.00000 -0.00297 -0.00181 1.90557 A9 1.97381 0.00004 0.00000 0.00232 -0.00062 1.97319 A10 1.85606 -0.00005 0.00001 -0.00024 -0.00068 1.85538 A11 1.90205 -0.00017 0.00000 0.00193 0.00267 1.90473 A12 1.91243 -0.00004 0.00000 -0.00283 -0.00181 1.91062 A13 1.92554 0.00007 0.00000 0.01259 0.01117 1.93672 A14 1.91664 -0.00003 0.00000 -0.00243 -0.00189 1.91475 A15 1.92188 -0.00001 0.00000 0.00048 0.00075 1.92263 A16 1.93413 0.00006 0.00000 -0.00729 -0.00658 1.92755 A17 1.91283 -0.00019 0.00000 -0.00231 -0.00219 1.91064 A18 1.85156 0.00009 0.00000 -0.00168 -0.00188 1.84968 A19 2.01448 -0.00004 0.00000 0.01176 0.00631 2.02079 A20 1.90611 0.00006 0.00000 0.00081 0.00262 1.90873 A21 1.89757 0.00019 0.00000 -0.00084 0.00044 1.89801 A22 1.91502 0.00002 0.00000 -0.00898 -0.00736 1.90767 A23 1.87889 -0.00020 0.00000 -0.00255 -0.00079 1.87810 A24 1.84392 -0.00003 0.00000 -0.00124 -0.00193 1.84199 A25 2.13849 0.00016 0.00000 0.01920 0.01563 2.15412 A26 2.01257 -0.00020 0.00000 -0.01133 -0.00955 2.00302 A27 2.13182 0.00004 0.00000 -0.00800 -0.00621 2.12560 A28 2.10960 0.00007 0.00000 0.01747 0.01524 2.12484 A29 2.03203 -0.00005 0.00000 -0.00842 -0.00734 2.02469 A30 2.14150 -0.00002 0.00000 -0.00892 -0.00785 2.13365 D1 0.58333 0.00029 0.00000 0.11471 0.11464 0.69797 D2 -1.44173 0.00022 -0.00001 0.11573 0.11521 -1.32653 D3 2.70611 0.00014 -0.00001 0.11993 0.11927 2.82538 D4 2.58819 0.00030 0.00000 0.11219 0.11290 2.70109 D5 0.56313 0.00023 -0.00001 0.11322 0.11346 0.67659 D6 -1.57222 0.00015 -0.00001 0.11741 0.11753 -1.45469 D7 -1.54826 0.00019 0.00000 0.11598 0.11604 -1.43223 D8 2.70986 0.00012 -0.00001 0.11701 0.11660 2.82646 D9 0.57451 0.00005 -0.00001 0.12120 0.12067 0.69518 D10 0.07782 -0.00015 0.00001 -0.20754 -0.20731 -0.12949 D11 2.24458 -0.00011 0.00000 -0.21012 -0.21029 2.03429 D12 -2.03468 0.00000 0.00000 -0.21161 -0.21094 -2.24562 D13 -2.05018 -0.00025 0.00001 -0.20636 -0.20597 -2.25616 D14 0.11658 -0.00020 0.00000 -0.20894 -0.20895 -0.09238 D15 2.12050 -0.00010 0.00000 -0.21043 -0.20960 1.91090 D16 2.22832 -0.00022 0.00000 -0.20598 -0.20637 2.02196 D17 -1.88810 -0.00018 0.00000 -0.20856 -0.20935 -2.09745 D18 0.11582 -0.00008 0.00000 -0.21005 -0.21000 -0.09418 D19 -0.91936 0.00005 0.00000 0.03038 0.03117 -0.88819 D20 -3.05621 -0.00006 0.00001 0.03281 0.03330 -3.02292 D21 1.19429 -0.00015 0.00001 0.03600 0.03626 1.23055 D22 1.20699 0.00004 0.00000 0.03543 0.03556 1.24254 D23 -0.92987 -0.00007 0.00000 0.03786 0.03769 -0.89219 D24 -2.96255 -0.00016 0.00000 0.04105 0.04065 -2.92190 D25 -3.05188 -0.00013 0.00001 0.03465 0.03524 -3.01664 D26 1.09445 -0.00024 0.00001 0.03708 0.03737 1.13182 D27 -0.93823 -0.00033 0.00001 0.04027 0.04033 -0.89790 D28 0.62922 -0.00002 0.00000 -0.09200 -0.09233 0.53689 D29 -2.50199 0.00003 -0.00001 -0.10505 -0.10533 -2.60732 D30 2.75577 0.00003 -0.00001 -0.09144 -0.09161 2.66416 D31 -0.37544 0.00009 -0.00001 -0.10449 -0.10461 -0.48005 D32 -1.48982 0.00006 0.00000 -0.09920 -0.09906 -1.58888 D33 1.66216 0.00012 -0.00001 -0.11225 -0.11206 1.55010 D34 -0.42378 0.00015 0.00000 0.15930 0.15975 -0.26404 D35 2.74396 0.00011 0.00000 0.16485 0.16502 2.90899 D36 -2.58587 0.00008 0.00000 0.15669 0.15750 -2.42837 D37 0.58187 0.00005 0.00001 0.16224 0.16278 0.74465 D38 1.69880 0.00022 0.00000 0.16413 0.16394 1.86274 D39 -1.41664 0.00018 0.00001 0.16968 0.16922 -1.24742 D40 0.04974 0.00003 0.00000 -0.00293 -0.00308 0.04666 D41 -3.10290 -0.00003 0.00001 0.01098 0.01075 -3.09215 D42 -3.11978 0.00006 -0.00001 -0.00886 -0.00873 -3.12851 D43 0.01076 0.00001 0.00000 0.00505 0.00510 0.01586 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.362012 0.001800 NO RMS Displacement 0.094513 0.001200 NO Predicted change in Energy=-4.393576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745166 -1.252948 0.080953 2 6 0 0.734798 -1.176371 -0.320523 3 1 0 -1.261224 -1.935167 -0.619580 4 1 0 0.816678 -1.146733 -1.423363 5 1 0 1.246706 -2.099082 0.003569 6 1 0 -0.828510 -1.725563 1.076332 7 6 0 1.457135 0.045718 0.271667 8 6 0 -1.491908 0.095360 0.099447 9 6 0 -0.642759 1.313981 -0.105019 10 6 0 0.691008 1.308182 -0.003130 11 1 0 2.478368 0.114633 -0.147465 12 1 0 -2.298563 0.079152 -0.660614 13 1 0 -1.197562 2.225977 -0.315944 14 1 0 1.284256 2.211236 -0.110767 15 1 0 1.584212 -0.078817 1.366761 16 1 0 -2.007748 0.205086 1.079276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535363 0.000000 3 H 1.105660 2.156226 0.000000 4 H 2.171085 1.106273 2.363340 0.000000 5 H 2.165522 1.103849 2.589382 1.768624 0.000000 6 H 1.105029 2.167198 1.762751 3.047977 2.365768 7 C 2.563793 1.538168 3.479613 2.169159 2.171709 8 C 1.541396 2.598440 2.166393 3.031718 3.510666 9 C 2.575694 2.854113 3.347273 3.150096 3.902675 10 C 2.937526 2.505127 3.835432 2.838920 3.452288 11 H 3.509078 2.176391 4.290586 2.445439 2.537782 12 H 2.176569 3.300497 2.266107 3.433556 4.213642 13 H 3.530597 3.912801 4.172694 4.081509 4.978220 14 H 4.019439 3.438282 4.891934 3.635587 4.311998 15 H 2.908245 2.184732 3.935491 3.084533 2.460421 16 H 2.171779 3.374821 2.832684 4.008491 4.130110 6 7 8 9 10 6 H 0.000000 7 C 3.001515 0.000000 8 C 2.170291 2.954484 0.000000 9 C 3.266332 2.481923 1.499299 0.000000 10 C 3.560588 1.502092 2.499316 1.337667 0.000000 11 H 3.977367 1.106046 3.977993 3.343901 2.154077 12 H 2.904313 3.869823 1.108444 2.138966 3.298536 13 H 4.205865 3.485145 2.190598 1.088133 2.122946 14 H 4.622918 2.205814 3.496885 2.125673 1.085834 15 H 2.935532 1.109453 3.331506 3.010884 2.144336 16 H 2.262303 3.561326 1.112743 2.120235 3.109937 11 12 13 14 15 11 H 0.000000 12 H 4.804545 0.000000 13 H 4.242478 2.437182 0.000000 14 H 2.413088 4.205319 2.490329 0.000000 15 H 1.769130 4.383052 3.985202 2.741789 0.000000 16 H 4.651700 1.768517 2.585931 4.034616 3.614612 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 -0.900639 -1.138500 0.099114 2 6 0 0.573776 -1.266811 -0.309514 3 1 0 -1.507261 -1.758720 -0.586321 4 1 0 0.651819 -1.268513 -1.413030 5 1 0 0.960563 -2.243326 0.030039 6 1 0 -1.039697 -1.577536 1.103604 7 6 0 1.455906 -0.141029 0.256544 8 6 0 -1.461413 0.297263 0.094918 9 6 0 -0.459153 1.388164 -0.135959 10 6 0 0.862635 1.206878 -0.039183 11 1 0 2.474539 -0.216241 -0.167803 12 1 0 -2.267907 0.374587 -0.661545 13 1 0 -0.889154 2.361837 -0.361995 14 1 0 1.569946 2.020879 -0.166260 15 1 0 1.572300 -0.261299 1.353300 16 1 0 -1.951820 0.492537 1.074493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6448633 4.5289615 2.5126815 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 146.1113311721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 0.002305 -0.002274 -0.031446 Ang= 3.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.315041574459E-02 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 0.000363323 0.001045255 -0.000009597 2 6 0.000128223 0.002001251 0.000711069 3 1 -0.000737732 -0.001131702 -0.000124520 4 1 -0.000147877 0.000731835 -0.000549458 5 1 0.000821612 -0.001161082 -0.000286346 6 1 0.000380465 0.000314670 0.001156337 7 6 -0.002223578 0.000673673 -0.000985612 8 6 0.000308669 0.000373999 -0.000348172 9 6 0.002308640 -0.000885796 0.001649808 10 6 -0.001218708 -0.002162742 0.000621765 11 1 0.000473378 -0.000128911 -0.000069810 12 1 0.000222377 0.000043241 -0.000522057 13 1 -0.000067847 0.000157214 -0.000162582 14 1 0.000316131 0.000017623 -0.000523748 15 1 -0.000675684 0.000250551 -0.000058949 16 1 -0.000251394 -0.000139080 -0.000498129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308640 RMS 0.000867256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002664794 RMS 0.000528287 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 8 9 DE= -6.87D-04 DEPred=-4.39D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-01 DXNew= 2.2557D+00 2.5949D+00 Trust test= 1.56D+00 RLast= 8.65D-01 DXMaxT set to 2.26D+00 ITU= 1 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00050 0.00617 0.01234 0.01387 0.01844 Eigenvalues --- 0.02766 0.02905 0.03594 0.04336 0.04707 Eigenvalues --- 0.04919 0.05499 0.05758 0.07807 0.08394 Eigenvalues --- 0.08752 0.09226 0.09839 0.10042 0.11930 Eigenvalues --- 0.12566 0.15962 0.16010 0.19788 0.20142 Eigenvalues --- 0.21832 0.25233 0.26332 0.26985 0.27732 Eigenvalues --- 0.27933 0.28284 0.30472 0.31036 0.31472 Eigenvalues --- 0.31545 0.32226 0.34709 0.35393 0.37291 Eigenvalues --- 0.42544 0.64499 Use linear search instead of GDIIS. RFO step: Lambda=-1.43488035D-03 EMin=-4.97907258D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09614051 RMS(Int)= 0.01573072 Iteration 2 RMS(Cart)= 0.01590468 RMS(Int)= 0.00173674 Iteration 3 RMS(Cart)= 0.00019794 RMS(Int)= 0.00172777 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00172777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90142 -0.00006 0.00000 -0.00191 -0.00273 2.89869 R2 2.08940 0.00112 0.00000 0.00495 0.00495 2.09435 R3 2.08820 0.00088 0.00000 0.00096 0.00096 2.08917 R4 2.91282 -0.00048 0.00000 -0.00478 -0.00639 2.90643 R5 2.09055 0.00056 0.00000 0.00050 0.00050 2.09105 R6 2.08597 0.00127 0.00000 0.00424 0.00424 2.09021 R7 2.90672 -0.00175 0.00000 -0.00661 -0.00576 2.90096 R8 2.83854 -0.00266 0.00000 -0.00558 -0.00399 2.83455 R9 2.09012 0.00046 0.00000 0.00156 0.00156 2.09169 R10 2.09656 -0.00016 0.00000 -0.00065 -0.00065 2.09592 R11 2.83326 -0.00073 0.00000 -0.00010 -0.00078 2.83248 R12 2.09466 0.00020 0.00000 0.00392 0.00392 2.09858 R13 2.10278 -0.00034 0.00000 0.00208 0.00208 2.10486 R14 2.52782 -0.00234 0.00000 -0.00236 -0.00156 2.52626 R15 2.05627 0.00020 0.00000 0.00190 0.00190 2.05817 R16 2.05193 0.00024 0.00000 0.00119 0.00119 2.05312 A1 1.89125 0.00015 0.00000 0.00500 0.00760 1.89886 A2 1.90665 0.00020 0.00000 0.00561 0.00761 1.91426 A3 2.01140 -0.00053 0.00000 -0.01672 -0.02430 1.98710 A4 1.84587 -0.00004 0.00000 -0.00220 -0.00337 1.84250 A5 1.89781 0.00020 0.00000 0.00205 0.00450 1.90231 A6 1.90368 0.00005 0.00000 0.00729 0.00945 1.91313 A7 1.91066 0.00013 0.00000 0.00286 0.00378 1.91444 A8 1.90557 0.00015 0.00000 0.00798 0.00969 1.91526 A9 1.97319 -0.00017 0.00000 -0.00899 -0.01339 1.95980 A10 1.85538 -0.00002 0.00000 -0.00503 -0.00572 1.84966 A11 1.90473 -0.00013 0.00000 0.00213 0.00325 1.90798 A12 1.91062 0.00005 0.00000 0.00127 0.00284 1.91345 A13 1.93672 0.00038 0.00000 0.00827 0.00662 1.94334 A14 1.91475 -0.00025 0.00000 0.00333 0.00393 1.91868 A15 1.92263 0.00001 0.00000 -0.00070 -0.00036 1.92227 A16 1.92755 -0.00009 0.00000 -0.00359 -0.00272 1.92483 A17 1.91064 -0.00027 0.00000 -0.00824 -0.00812 1.90252 A18 1.84968 0.00021 0.00000 0.00047 0.00023 1.84991 A19 2.02079 -0.00034 0.00000 -0.00091 -0.00879 2.01200 A20 1.90873 0.00008 0.00000 0.00632 0.00880 1.91753 A21 1.89801 0.00009 0.00000 -0.00101 0.00096 1.89897 A22 1.90767 0.00022 0.00000 -0.00350 -0.00130 1.90637 A23 1.87810 0.00000 0.00000 0.00190 0.00470 1.88280 A24 1.84199 -0.00002 0.00000 -0.00315 -0.00413 1.83785 A25 2.15412 0.00033 0.00000 0.01424 0.00935 2.16347 A26 2.00302 -0.00013 0.00000 -0.00686 -0.00459 1.99843 A27 2.12560 -0.00019 0.00000 -0.00661 -0.00433 2.12127 A28 2.12484 0.00028 0.00000 0.01334 0.01082 2.13566 A29 2.02469 -0.00032 0.00000 -0.00833 -0.00711 2.01758 A30 2.13365 0.00004 0.00000 -0.00498 -0.00376 2.12990 D1 0.69797 0.00029 0.00000 0.15512 0.15507 0.85304 D2 -1.32653 0.00016 0.00000 0.15505 0.15430 -1.17223 D3 2.82538 0.00010 0.00000 0.15378 0.15284 2.97821 D4 2.70109 0.00043 0.00000 0.15816 0.15928 2.86037 D5 0.67659 0.00029 0.00000 0.15810 0.15851 0.83510 D6 -1.45469 0.00024 0.00000 0.15682 0.15705 -1.29764 D7 -1.43223 0.00028 0.00000 0.16011 0.16009 -1.27213 D8 2.82646 0.00014 0.00000 0.16005 0.15932 2.98579 D9 0.69518 0.00009 0.00000 0.15877 0.15786 0.85304 D10 -0.12949 -0.00041 0.00000 -0.25072 -0.24974 -0.37923 D11 2.03429 -0.00031 0.00000 -0.25090 -0.25091 1.78338 D12 -2.24562 -0.00025 0.00000 -0.25180 -0.25056 -2.49618 D13 -2.25616 -0.00040 0.00000 -0.24724 -0.24633 -2.50248 D14 -0.09238 -0.00030 0.00000 -0.24742 -0.24750 -0.33987 D15 1.91090 -0.00023 0.00000 -0.24832 -0.24715 1.66375 D16 2.02196 -0.00048 0.00000 -0.24963 -0.24988 1.77207 D17 -2.09745 -0.00038 0.00000 -0.24981 -0.25105 -2.34850 D18 -0.09418 -0.00032 0.00000 -0.25071 -0.25070 -0.34488 D19 -0.88819 -0.00016 0.00000 0.01314 0.01427 -0.87391 D20 -3.02292 -0.00012 0.00000 0.00989 0.01057 -3.01235 D21 1.23055 -0.00023 0.00000 0.00778 0.00819 1.23874 D22 1.24254 -0.00019 0.00000 0.01224 0.01240 1.25494 D23 -0.89219 -0.00016 0.00000 0.00900 0.00869 -0.88349 D24 -2.92190 -0.00027 0.00000 0.00688 0.00631 -2.91559 D25 -3.01664 -0.00027 0.00000 0.00812 0.00896 -3.00768 D26 1.13182 -0.00023 0.00000 0.00488 0.00525 1.13707 D27 -0.89790 -0.00034 0.00000 0.00276 0.00287 -0.89503 D28 0.53689 0.00009 0.00000 -0.09041 -0.09078 0.44610 D29 -2.60732 0.00034 0.00000 -0.07759 -0.07798 -2.68530 D30 2.66416 -0.00003 0.00000 -0.08304 -0.08316 2.58099 D31 -0.48005 0.00021 0.00000 -0.07022 -0.07036 -0.55041 D32 -1.58888 0.00001 0.00000 -0.08942 -0.08919 -1.67807 D33 1.55010 0.00026 0.00000 -0.07660 -0.07639 1.47371 D34 -0.26404 0.00030 0.00000 0.19029 0.19063 -0.07340 D35 2.90899 0.00008 0.00000 0.16299 0.16296 3.07195 D36 -2.42837 0.00027 0.00000 0.18537 0.18650 -2.24187 D37 0.74465 0.00005 0.00000 0.15807 0.15882 0.90348 D38 1.86274 0.00018 0.00000 0.18983 0.18954 2.05229 D39 -1.24742 -0.00003 0.00000 0.16252 0.16187 -1.08555 D40 0.04666 0.00006 0.00000 -0.01117 -0.01151 0.03515 D41 -3.09215 -0.00020 0.00000 -0.02478 -0.02512 -3.11728 D42 -3.12851 0.00029 0.00000 0.01803 0.01806 -3.11045 D43 0.01586 0.00003 0.00000 0.00441 0.00444 0.02031 Item Value Threshold Converged? Maximum Force 0.002665 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.371299 0.001800 NO RMS Displacement 0.106590 0.001200 NO Predicted change in Energy=-1.424606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735953 -1.242203 0.152697 2 6 0 0.714851 -1.173574 -0.340627 3 1 0 -1.272385 -2.022579 -0.423097 4 1 0 0.730698 -1.119710 -1.445737 5 1 0 1.244699 -2.107078 -0.073667 6 1 0 -0.755900 -1.582982 1.204215 7 6 0 1.469982 0.031495 0.237451 8 6 0 -1.499440 0.086920 0.026149 9 6 0 -0.641033 1.313007 -0.054467 10 6 0 0.690931 1.300806 0.058935 11 1 0 2.463288 0.120131 -0.242813 12 1 0 -2.172428 0.052984 -0.856568 13 1 0 -1.190910 2.239794 -0.212331 14 1 0 1.281187 2.212013 0.017663 15 1 0 1.665796 -0.123180 1.318127 16 1 0 -2.173662 0.198802 0.905670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533920 0.000000 3 H 1.108280 2.162572 0.000000 4 H 2.172801 1.106535 2.423491 0.000000 5 H 2.173070 1.106091 2.542627 1.766825 0.000000 6 H 1.105539 2.171925 1.762994 3.073571 2.431060 7 C 2.548655 1.535119 3.489430 2.169087 2.172796 8 C 1.538016 2.574190 2.168724 2.931880 3.514810 9 C 2.565351 2.846646 3.414767 3.120159 3.905552 10 C 2.917479 2.506548 3.889969 2.850354 3.455129 11 H 3.499647 2.177217 4.310332 2.446651 2.544412 12 H 2.181647 3.179154 2.303463 3.185981 4.117713 13 H 3.530515 3.911453 4.268359 4.062036 4.984648 14 H 4.002336 3.451276 4.964551 3.680347 4.320210 15 H 2.894622 2.181534 3.908003 3.083249 2.459728 16 H 2.170362 3.432227 2.740886 3.962688 4.238087 6 7 8 9 10 6 H 0.000000 7 C 2.914742 0.000000 8 C 2.174687 2.977447 0.000000 9 C 3.159783 2.486740 1.498884 0.000000 10 C 3.423626 1.499980 2.504460 1.336838 0.000000 11 H 3.918885 1.106873 3.971985 3.330952 2.150883 12 H 2.988271 3.803221 1.110519 2.139204 3.254847 13 H 4.099933 3.487010 2.187906 1.089137 2.120521 14 H 4.467618 2.199683 3.499711 2.123286 1.086463 15 H 2.829948 1.109111 3.425211 3.044357 2.136273 16 H 2.296504 3.708187 1.113845 2.124210 3.183907 11 12 13 14 15 11 H 0.000000 12 H 4.676652 0.000000 13 H 4.224579 2.482046 0.000000 14 H 2.416854 4.165710 2.482928 0.000000 15 H 1.769669 4.415008 4.010825 2.700418 0.000000 16 H 4.777710 1.768260 2.526138 4.096041 3.874950 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 -0.851052 -1.152507 0.181046 2 6 0 0.594043 -1.244923 -0.324991 3 1 0 -1.469188 -1.891492 -0.366763 4 1 0 0.603608 -1.225489 -1.431314 5 1 0 1.030206 -2.218784 -0.033799 6 1 0 -0.894081 -1.458436 1.242542 7 6 0 1.472450 -0.105553 0.210574 8 6 0 -1.478438 0.242457 0.019941 9 6 0 -0.502094 1.372932 -0.104279 10 6 0 0.823023 1.229967 -0.000541 11 1 0 2.464533 -0.131604 -0.279588 12 1 0 -2.160669 0.250511 -0.856271 13 1 0 -0.957712 2.345343 -0.286073 14 1 0 1.501367 2.075470 -0.073871 15 1 0 1.663079 -0.247282 1.293948 16 1 0 -2.128730 0.447531 0.900688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6783538 4.5269048 2.5184210 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 146.2061459281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.002557 -0.002419 -0.015602 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.452227181557E-02 A.U. after 13 cycles NFock= 12 Conv=0.21D-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 -0.000222179 -0.001066976 -0.001128997 2 6 0.000768463 -0.000660918 -0.000193431 3 1 -0.000071448 -0.000139263 0.000656420 4 1 -0.000527740 0.000690032 -0.000484807 5 1 -0.000212887 -0.000263650 -0.000099853 6 1 0.000898233 0.000973834 0.000806545 7 6 -0.000826309 0.000989188 0.000609825 8 6 -0.001796097 0.000899799 0.000898929 9 6 0.001070811 -0.000180031 0.000237618 10 6 -0.000772621 -0.000839799 -0.001132172 11 1 0.000225979 -0.000287312 -0.000117008 12 1 0.001379713 0.000032102 -0.000183540 13 1 -0.000071385 0.000140502 0.000576987 14 1 0.000210636 0.000373570 0.000069500 15 1 -0.000077509 -0.000199247 0.000503376 16 1 0.000024340 -0.000461833 -0.001019390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796097 RMS 0.000682877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000889569 RMS 0.000291146 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 Update second derivatives using D2CorX and points 9 10 DE= -1.37D-03 DEPred=-1.42D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.7936D+00 3.0159D+00 Trust test= 9.63D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00221 0.00154 0.00753 0.01242 0.01836 Eigenvalues --- 0.02165 0.02864 0.03495 0.04071 0.04713 Eigenvalues --- 0.04890 0.05465 0.05683 0.07720 0.07984 Eigenvalues --- 0.08522 0.09118 0.09547 0.09959 0.11893 Eigenvalues --- 0.12459 0.15965 0.15986 0.18934 0.19767 Eigenvalues --- 0.21783 0.22888 0.25306 0.26547 0.27629 Eigenvalues --- 0.27783 0.28310 0.29998 0.31002 0.31161 Eigenvalues --- 0.31550 0.32327 0.34796 0.35421 0.37136 Eigenvalues --- 0.41903 0.63810 RFO step: Lambda=-2.99225978D-03 EMin=-2.20982364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07812500 RMS(Int)= 0.01852029 Iteration 2 RMS(Cart)= 0.01330957 RMS(Int)= 0.00180606 Iteration 3 RMS(Cart)= 0.00023043 RMS(Int)= 0.00178862 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00178862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89869 -0.00026 0.00000 -0.01528 -0.01588 2.88281 R2 2.09435 -0.00021 0.00000 -0.05134 -0.05134 2.04301 R3 2.08917 0.00045 0.00000 -0.00869 -0.00869 2.08047 R4 2.90643 0.00042 0.00000 0.03333 0.03263 2.93906 R5 2.09105 0.00051 0.00000 0.00084 0.00084 2.09189 R6 2.09021 0.00010 0.00000 -0.04005 -0.04005 2.05016 R7 2.90096 0.00009 0.00000 0.05933 0.05861 2.95956 R8 2.83455 -0.00041 0.00000 0.05016 0.05088 2.88544 R9 2.09169 0.00023 0.00000 0.00182 0.00182 2.09350 R10 2.09592 0.00050 0.00000 0.02358 0.02358 2.11950 R11 2.83248 -0.00003 0.00000 0.01710 0.01752 2.85000 R12 2.09858 -0.00069 0.00000 -0.03357 -0.03357 2.06501 R13 2.10486 -0.00087 0.00000 -0.03184 -0.03184 2.07302 R14 2.52626 -0.00089 0.00000 0.01302 0.01405 2.54031 R15 2.05817 0.00007 0.00000 0.00239 0.00239 2.06056 R16 2.05312 0.00043 0.00000 0.01406 0.01406 2.06718 A1 1.89886 -0.00001 0.00000 0.01711 0.01641 1.91526 A2 1.91426 -0.00018 0.00000 -0.06655 -0.06669 1.84757 A3 1.98710 0.00005 0.00000 0.01838 0.01730 2.00440 A4 1.84250 0.00023 0.00000 0.04607 0.04680 1.88930 A5 1.90231 0.00006 0.00000 0.01974 0.01930 1.92161 A6 1.91313 -0.00013 0.00000 -0.03133 -0.03223 1.88090 A7 1.91444 -0.00006 0.00000 -0.02342 -0.02230 1.89214 A8 1.91526 -0.00008 0.00000 -0.05285 -0.05345 1.86181 A9 1.95980 -0.00037 0.00000 -0.03633 -0.03690 1.92290 A10 1.84966 0.00014 0.00000 0.06339 0.06193 1.91159 A11 1.90798 0.00016 0.00000 0.04169 0.04068 1.94866 A12 1.91345 0.00024 0.00000 0.01362 0.01099 1.92444 A13 1.94334 0.00014 0.00000 -0.00031 0.00153 1.94486 A14 1.91868 -0.00031 0.00000 -0.03941 -0.03994 1.87874 A15 1.92227 -0.00009 0.00000 -0.00250 -0.00403 1.91824 A16 1.92483 0.00006 0.00000 0.00206 0.00083 1.92566 A17 1.90252 0.00010 0.00000 0.05092 0.05033 1.95284 A18 1.84991 0.00009 0.00000 -0.01043 -0.01068 1.83922 A19 2.01200 -0.00020 0.00000 -0.00869 -0.00878 2.00322 A20 1.91753 -0.00012 0.00000 -0.04184 -0.04486 1.87267 A21 1.89897 -0.00005 0.00000 0.01146 0.01098 1.90995 A22 1.90637 0.00001 0.00000 -0.05250 -0.05455 1.85182 A23 1.88280 0.00023 0.00000 0.06178 0.06099 1.94379 A24 1.83785 0.00017 0.00000 0.03680 0.03815 1.87600 A25 2.16347 0.00006 0.00000 -0.00185 -0.00186 2.16161 A26 1.99843 -0.00002 0.00000 -0.00146 -0.00642 1.99202 A27 2.12127 -0.00005 0.00000 0.00280 -0.00248 2.11879 A28 2.13566 0.00014 0.00000 -0.00259 -0.00588 2.12978 A29 2.01758 -0.00005 0.00000 0.01244 0.00323 2.02082 A30 2.12990 -0.00008 0.00000 -0.00787 -0.01644 2.11345 D1 0.85304 0.00025 0.00000 0.08563 0.08553 0.93857 D2 -1.17223 0.00016 0.00000 0.05286 0.05362 -1.11861 D3 2.97821 0.00016 0.00000 0.09776 0.09751 3.07572 D4 2.86037 0.00042 0.00000 0.11395 0.11326 2.97363 D5 0.83510 0.00033 0.00000 0.08117 0.08135 0.91645 D6 -1.29764 0.00033 0.00000 0.12608 0.12524 -1.17241 D7 -1.27213 0.00015 0.00000 0.03539 0.03528 -1.23685 D8 2.98579 0.00006 0.00000 0.00261 0.00336 2.98915 D9 0.85304 0.00006 0.00000 0.04752 0.04725 0.90030 D10 -0.37923 -0.00017 0.00000 -0.07927 -0.08004 -0.45927 D11 1.78338 -0.00041 0.00000 -0.19002 -0.18975 1.59363 D12 -2.49618 -0.00030 0.00000 -0.16241 -0.16298 -2.65917 D13 -2.50248 -0.00023 0.00000 -0.12816 -0.12886 -2.63135 D14 -0.33987 -0.00047 0.00000 -0.23890 -0.23858 -0.57845 D15 1.66375 -0.00036 0.00000 -0.21130 -0.21181 1.45194 D16 1.77207 -0.00047 0.00000 -0.17699 -0.17741 1.59467 D17 -2.34850 -0.00071 0.00000 -0.28773 -0.28712 -2.63562 D18 -0.34488 -0.00060 0.00000 -0.26013 -0.26035 -0.60523 D19 -0.87391 -0.00018 0.00000 -0.02098 -0.02121 -0.89512 D20 -3.01235 -0.00014 0.00000 0.00399 0.00361 -3.00874 D21 1.23874 -0.00001 0.00000 0.04139 0.04117 1.27991 D22 1.25494 -0.00039 0.00000 -0.04579 -0.04657 1.20838 D23 -0.88349 -0.00035 0.00000 -0.02081 -0.02175 -0.90524 D24 -2.91559 -0.00022 0.00000 0.01658 0.01581 -2.89978 D25 -3.00768 0.00000 0.00000 0.06157 0.06211 -2.94557 D26 1.13707 0.00004 0.00000 0.08654 0.08693 1.22400 D27 -0.89503 0.00017 0.00000 0.12394 0.12449 -0.77054 D28 0.44610 0.00028 0.00000 0.03867 0.03881 0.48492 D29 -2.68530 0.00007 0.00000 -0.17782 -0.17835 -2.86366 D30 2.58099 0.00002 0.00000 -0.01029 -0.01008 2.57091 D31 -0.55041 -0.00018 0.00000 -0.22677 -0.22724 -0.77766 D32 -1.67807 0.00022 0.00000 0.00777 0.00750 -1.67057 D33 1.47371 0.00002 0.00000 -0.20871 -0.20967 1.26405 D34 -0.07340 0.00005 0.00000 0.07635 0.07599 0.00259 D35 3.07195 0.00017 0.00000 0.22867 0.22789 -2.98335 D36 -2.24187 0.00036 0.00000 0.18101 0.17978 -2.06209 D37 0.90348 0.00048 0.00000 0.33334 0.33167 1.23515 D38 2.05229 0.00003 0.00000 0.13202 0.13258 2.18487 D39 -1.08555 0.00015 0.00000 0.28434 0.28448 -0.80107 D40 0.03515 -0.00012 0.00000 -0.06441 -0.06442 -0.02927 D41 -3.11728 0.00010 0.00000 0.16600 0.16422 -2.95306 D42 -3.11045 -0.00025 0.00000 -0.22706 -0.22692 2.94581 D43 0.02031 -0.00003 0.00000 0.00336 0.00172 0.02203 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.336966 0.001800 NO RMS Displacement 0.087407 0.001200 NO Predicted change in Energy=-2.685780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722363 -1.237531 0.161059 2 6 0 0.707885 -1.206712 -0.368703 3 1 0 -1.263961 -2.053255 -0.297280 4 1 0 0.670535 -1.178287 -1.474690 5 1 0 1.179522 -2.128682 -0.045385 6 1 0 -0.639312 -1.441814 1.239686 7 6 0 1.473752 0.028171 0.215493 8 6 0 -1.511655 0.091515 -0.010876 9 6 0 -0.655657 1.331777 -0.070517 10 6 0 0.685999 1.320341 0.012550 11 1 0 2.453217 0.089712 -0.298470 12 1 0 -2.034078 0.037479 -0.969140 13 1 0 -1.219148 2.264578 -0.034017 14 1 0 1.252018 2.247702 0.140037 15 1 0 1.715570 -0.148773 1.296314 16 1 0 -2.272602 0.168424 0.775539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525519 0.000000 3 H 1.081115 2.147070 0.000000 4 H 2.149267 1.106982 2.427784 0.000000 5 H 2.110435 1.084899 2.457590 1.790316 0.000000 6 H 1.100939 2.111191 1.768138 3.025390 2.330526 7 C 2.535328 1.566134 3.477118 2.226526 2.192406 8 C 1.555283 2.596110 2.177939 2.918407 3.488968 9 C 2.580585 2.896910 3.446723 3.167162 3.917051 10 C 2.923739 2.555745 3.908899 2.907794 3.484635 11 H 3.472326 2.175277 4.290655 2.483802 2.570530 12 H 2.150255 3.070325 2.327154 3.008089 3.984069 13 H 3.542543 3.984385 4.326083 4.183272 5.005445 14 H 4.005679 3.533818 5.001962 3.831823 4.380910 15 H 2.901330 2.215164 3.878686 3.135357 2.451029 16 H 2.181177 3.476146 2.665362 3.941981 4.227028 6 7 8 9 10 6 H 0.000000 7 C 2.770356 0.000000 8 C 2.162403 2.994647 0.000000 9 C 3.067524 2.513081 1.508157 0.000000 10 C 3.300275 1.526907 2.517984 1.344274 0.000000 11 H 3.778258 1.107834 3.975288 3.355560 2.175831 12 H 3.002098 3.702474 1.092756 2.093508 3.163585 13 H 3.961801 3.509342 2.192783 1.090399 2.126813 14 H 4.289392 2.231855 3.508533 2.126611 1.093905 15 H 2.687123 1.121589 3.490196 3.111748 2.205984 16 H 2.340071 3.790579 1.096997 2.164188 3.265330 11 12 13 14 15 11 H 0.000000 12 H 4.537438 0.000000 13 H 4.276241 2.549223 0.000000 14 H 2.508403 4.112638 2.477346 0.000000 15 H 1.773227 4.384842 4.025744 2.700917 0.000000 16 H 4.846963 1.765770 2.481734 4.141280 4.034518 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 -0.478844 -1.336843 0.210722 2 6 0 0.920050 -1.065107 -0.333761 3 1 0 -0.864395 -2.253123 -0.214237 4 1 0 0.874360 -1.082988 -1.439656 5 1 0 1.552810 -1.873925 0.016145 6 1 0 -0.356284 -1.484429 1.294817 7 6 0 1.450214 0.308307 0.200499 8 6 0 -1.497561 -0.180433 0.001346 9 6 0 -0.881960 1.191945 -0.108891 10 6 0 0.439619 1.427664 -0.038624 11 1 0 2.400325 0.528799 -0.324827 12 1 0 -2.004687 -0.362363 -0.949360 13 1 0 -1.605777 2.007392 -0.098675 14 1 0 0.827719 2.446417 0.051649 15 1 0 1.723914 0.216541 1.284302 16 1 0 -2.257091 -0.215515 0.792097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5813627 4.5213961 2.4923031 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8974626109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989938 0.004662 -0.002034 -0.141412 Ang= 16.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.150212456674E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002158209 0.017551469 0.011820156 2 6 -0.000225695 0.021835965 0.003228641 3 1 -0.007484615 -0.007947593 -0.003733734 4 1 0.005391331 0.001925820 0.001697722 5 1 0.009951789 -0.007423250 -0.001578052 6 1 -0.004484630 -0.002803150 0.005782214 7 6 -0.008298676 -0.001587487 -0.015760494 8 6 0.016388756 -0.004240175 -0.011129387 9 6 0.008667348 -0.005049564 0.016526899 10 6 -0.002621446 -0.014633436 0.018361025 11 1 -0.000747220 0.002028136 0.000902878 12 1 -0.008458725 -0.000812828 -0.007636402 13 1 0.000770785 -0.000655125 -0.006305161 14 1 0.000397230 -0.004714454 -0.007177899 15 1 -0.005806662 0.004588974 -0.007996945 16 1 -0.001281363 0.001936697 0.002998540 ------------------------------------------------------------------- Cartesian Forces: Max 0.021835965 RMS 0.008382086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023311335 RMS 0.005050065 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 6.02D-03 DEPred=-2.69D-03 R=-2.24D+00 Trust test=-2.24D+00 RLast= 1.01D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 0 0 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 -0.89346. Iteration 1 RMS(Cart)= 0.07229621 RMS(Int)= 0.01207225 Iteration 2 RMS(Cart)= 0.00922906 RMS(Int)= 0.00020875 Iteration 3 RMS(Cart)= 0.00011179 RMS(Int)= 0.00016981 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88281 0.01173 0.01419 0.00000 0.01424 2.89706 R2 2.04301 0.01133 0.04587 0.00000 0.04587 2.08888 R3 2.08047 0.00585 0.00777 0.00000 0.00777 2.08824 R4 2.93906 -0.00862 -0.02915 0.00000 -0.02909 2.90997 R5 2.09189 -0.00183 -0.00075 0.00000 -0.00075 2.09114 R6 2.05016 0.01016 0.03578 0.00000 0.03578 2.08594 R7 2.95956 -0.01802 -0.05236 0.00000 -0.05230 2.90727 R8 2.88544 -0.02331 -0.04546 0.00000 -0.04553 2.83990 R9 2.09350 -0.00097 -0.00162 0.00000 -0.00162 2.09188 R10 2.11950 -0.00968 -0.02107 0.00000 -0.02107 2.09843 R11 2.85000 -0.00609 -0.01566 0.00000 -0.01570 2.83431 R12 2.06501 0.01078 0.02999 0.00000 0.02999 2.09500 R13 2.07302 0.00317 0.02845 0.00000 0.02845 2.10147 R14 2.54031 -0.01189 -0.01255 0.00000 -0.01265 2.52766 R15 2.06056 -0.00117 -0.00213 0.00000 -0.00213 2.05842 R16 2.06718 -0.00463 -0.01256 0.00000 -0.01256 2.05462 A1 1.91526 0.00308 -0.01466 0.00000 -0.01459 1.90067 A2 1.84757 0.00498 0.05959 0.00000 0.05961 1.90718 A3 2.00440 -0.00684 -0.01545 0.00000 -0.01537 1.98903 A4 1.88930 -0.00229 -0.04181 0.00000 -0.04189 1.84741 A5 1.92161 0.00018 -0.01725 0.00000 -0.01720 1.90441 A6 1.88090 0.00114 0.02880 0.00000 0.02889 1.90978 A7 1.89214 0.00232 0.01993 0.00000 0.01981 1.91195 A8 1.86181 0.00369 0.04776 0.00000 0.04782 1.90963 A9 1.92290 0.00172 0.03297 0.00000 0.03304 1.95593 A10 1.91159 -0.00103 -0.05533 0.00000 -0.05519 1.85640 A11 1.94866 -0.00376 -0.03635 0.00000 -0.03626 1.91240 A12 1.92444 -0.00253 -0.00982 0.00000 -0.00958 1.91487 A13 1.94486 0.00182 -0.00136 0.00000 -0.00154 1.94333 A14 1.87874 0.00129 0.03568 0.00000 0.03573 1.91447 A15 1.91824 0.00073 0.00360 0.00000 0.00375 1.92199 A16 1.92566 -0.00102 -0.00074 0.00000 -0.00062 1.92504 A17 1.95284 -0.00384 -0.04497 0.00000 -0.04492 1.90793 A18 1.83922 0.00116 0.00954 0.00000 0.00957 1.84879 A19 2.00322 -0.00221 0.00785 0.00000 0.00786 2.01109 A20 1.87267 0.00258 0.04008 0.00000 0.04036 1.91303 A21 1.90995 0.00014 -0.00981 0.00000 -0.00976 1.90018 A22 1.85182 0.00229 0.04874 0.00000 0.04894 1.90075 A23 1.94379 -0.00136 -0.05449 0.00000 -0.05442 1.88936 A24 1.87600 -0.00118 -0.03409 0.00000 -0.03422 1.84179 A25 2.16161 0.00237 0.00167 0.00000 0.00167 2.16327 A26 1.99202 -0.00079 0.00573 0.00000 0.00622 1.99824 A27 2.11879 -0.00091 0.00222 0.00000 0.00271 2.12150 A28 2.12978 0.00372 0.00526 0.00000 0.00557 2.13534 A29 2.02082 -0.00313 -0.00289 0.00000 -0.00204 2.01878 A30 2.11345 0.00050 0.01469 0.00000 0.01554 2.12899 D1 0.93857 0.00047 -0.07642 0.00000 -0.07641 0.86216 D2 -1.11861 -0.00150 -0.04791 0.00000 -0.04798 -1.16659 D3 3.07572 -0.00160 -0.08712 0.00000 -0.08710 2.98862 D4 2.97363 0.00202 -0.10120 0.00000 -0.10113 2.87250 D5 0.91645 0.00006 -0.07268 0.00000 -0.07270 0.84375 D6 -1.17241 -0.00005 -0.11189 0.00000 -0.11182 -1.28422 D7 -1.23685 0.00290 -0.03152 0.00000 -0.03150 -1.26836 D8 2.98915 0.00093 -0.00301 0.00000 -0.00307 2.98608 D9 0.90030 0.00083 -0.04222 0.00000 -0.04219 0.85810 D10 -0.45927 -0.00338 0.07151 0.00000 0.07157 -0.38769 D11 1.59363 -0.00006 0.16954 0.00000 0.16951 1.76314 D12 -2.65917 0.00004 0.14562 0.00000 0.14567 -2.51350 D13 -2.63135 -0.00245 0.11514 0.00000 0.11520 -2.51615 D14 -0.57845 0.00087 0.21316 0.00000 0.21313 -0.36532 D15 1.45194 0.00097 0.18924 0.00000 0.18929 1.64123 D16 1.59467 -0.00047 0.15851 0.00000 0.15854 1.75321 D17 -2.63562 0.00286 0.25653 0.00000 0.25648 -2.37914 D18 -0.60523 0.00295 0.23261 0.00000 0.23263 -0.37260 D19 -0.89512 0.00200 0.01895 0.00000 0.01898 -0.87614 D20 -3.00874 0.00132 -0.00323 0.00000 -0.00319 -3.01192 D21 1.27991 -0.00112 -0.03678 0.00000 -0.03676 1.24315 D22 1.20838 0.00362 0.04161 0.00000 0.04169 1.25007 D23 -0.90524 0.00293 0.01943 0.00000 0.01952 -0.88572 D24 -2.89978 0.00050 -0.01413 0.00000 -0.01405 -2.91383 D25 -2.94557 -0.00203 -0.05549 0.00000 -0.05554 -3.00112 D26 1.22400 -0.00271 -0.07767 0.00000 -0.07771 1.14629 D27 -0.77054 -0.00515 -0.11123 0.00000 -0.11128 -0.88183 D28 0.48492 -0.00349 -0.03468 0.00000 -0.03471 0.45020 D29 -2.86366 0.00234 0.15935 0.00000 0.15943 -2.70423 D30 2.57091 -0.00137 0.00901 0.00000 0.00896 2.57988 D31 -0.77766 0.00446 0.20303 0.00000 0.20311 -0.57455 D32 -1.67057 -0.00296 -0.00670 0.00000 -0.00670 -1.67726 D33 1.26405 0.00287 0.18733 0.00000 0.18745 1.45149 D34 0.00259 0.00535 -0.06790 0.00000 -0.06785 -0.06526 D35 -2.98335 0.00072 -0.20361 0.00000 -0.20354 3.09629 D36 -2.06209 0.00186 -0.16063 0.00000 -0.16050 -2.22260 D37 1.23515 -0.00278 -0.29634 0.00000 -0.29620 0.93895 D38 2.18487 0.00263 -0.11846 0.00000 -0.11851 2.06636 D39 -0.80107 -0.00201 -0.25417 0.00000 -0.25420 -1.05527 D40 -0.02927 0.00156 0.05756 0.00000 0.05757 0.02830 D41 -2.95306 -0.00419 -0.14672 0.00000 -0.14660 -3.09965 D42 2.94581 0.00656 0.20274 0.00000 0.20276 -3.13461 D43 0.02203 0.00081 -0.00154 0.00000 -0.00140 0.02063 Item Value Threshold Converged? Maximum Force 0.023311 0.000450 NO RMS Force 0.005050 0.000300 NO Maximum Displacement 0.301556 0.001800 NO RMS Displacement 0.078052 0.001200 NO Predicted change in Energy=-8.938882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734314 -1.241929 0.153563 2 6 0 0.714433 -1.177078 -0.343619 3 1 0 -1.271438 -2.026747 -0.409853 4 1 0 0.724591 -1.125914 -1.448971 5 1 0 1.238110 -2.109649 -0.070635 6 1 0 -0.743389 -1.568501 1.209215 7 6 0 1.470600 0.031237 0.235212 8 6 0 -1.500742 0.087195 0.022122 9 6 0 -0.642677 1.314851 -0.056215 10 6 0 0.690290 1.302754 0.054092 11 1 0 2.462507 0.117194 -0.248653 12 1 0 -2.158159 0.050938 -0.869810 13 1 0 -1.194852 2.243691 -0.193593 14 1 0 1.278386 2.216932 0.030680 15 1 0 1.671345 -0.125745 1.316015 16 1 0 -2.184971 0.195418 0.892049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533056 0.000000 3 H 1.105386 2.161020 0.000000 4 H 2.170249 1.106583 2.423922 0.000000 5 H 2.166485 1.103833 2.533727 1.769533 0.000000 6 H 1.105049 2.165583 1.763578 3.068681 2.420164 7 C 2.547403 1.538460 3.488579 2.175317 2.175083 8 C 1.539889 2.576655 2.169777 2.930504 3.512269 9 C 2.567008 2.852027 3.418578 3.125145 3.907016 10 C 2.918014 2.511638 3.892197 2.856363 3.458347 11 H 3.496950 2.177136 4.308690 2.450803 2.547483 12 H 2.178562 3.168072 2.305344 3.167121 4.103835 13 H 3.533010 3.920400 4.276596 4.076085 4.988586 14 H 4.003721 3.460844 4.970360 3.697388 4.327954 15 H 2.895576 2.185261 3.905432 3.088986 2.458936 16 H 2.171574 3.437610 2.732674 3.961294 4.237638 6 7 8 9 10 6 H 0.000000 7 C 2.899929 0.000000 8 C 2.173500 2.979499 0.000000 9 C 3.150425 2.489686 1.499851 0.000000 10 C 3.410843 1.502813 2.505839 1.337578 0.000000 11 H 3.904448 1.106975 3.972602 3.333705 2.153593 12 H 2.991071 3.793330 1.108626 2.134501 3.245658 13 H 4.087114 3.490482 2.188739 1.089272 2.121431 14 H 4.450396 2.203643 3.501344 2.124096 1.087256 15 H 2.814941 1.110440 3.432440 3.051727 2.143719 16 H 2.300036 3.717740 1.112050 2.128616 3.193038 11 12 13 14 15 11 H 0.000000 12 H 4.662701 0.000000 13 H 4.230992 2.488653 0.000000 14 H 2.426740 4.160799 2.483530 0.000000 15 H 1.770069 4.412953 4.013506 2.700859 0.000000 16 H 4.786061 1.767976 2.520789 4.101624 3.892823 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 -0.827738 -1.167809 0.184149 2 6 0 0.616242 -1.237435 -0.326084 3 1 0 -1.433263 -1.922220 -0.350716 4 1 0 0.619175 -1.220387 -1.432532 5 1 0 1.064367 -2.201387 -0.028719 6 1 0 -0.852716 -1.460782 1.249361 7 6 0 1.474989 -0.078740 0.209488 8 6 0 -1.483764 0.215404 0.017987 9 6 0 -0.528653 1.365304 -0.104668 10 6 0 0.799886 1.246746 -0.004453 11 1 0 2.465565 -0.089308 -0.284517 12 1 0 -2.151094 0.206751 -0.867252 13 1 0 -1.004087 2.331946 -0.266159 14 1 0 1.460783 2.108257 -0.060487 15 1 0 1.673294 -0.219308 1.292997 16 1 0 -2.147797 0.405614 0.889501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6658287 4.5276320 2.5153130 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 146.1671633552 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000437 -0.000280 -0.009275 Ang= 1.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991209 -0.004206 0.001775 0.132226 Ang= -15.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460904978246E-02 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 -0.000420212 0.000845235 0.000389390 2 6 0.000682537 0.001848000 0.000336519 3 1 -0.000813350 -0.000885305 0.000103051 4 1 0.000109669 0.000841082 -0.000199713 5 1 0.000856111 -0.000930600 -0.000299681 6 1 0.000321195 0.000556282 0.001225501 7 6 -0.001821217 0.000705009 -0.001216090 8 6 0.000133154 0.000279638 -0.000549659 9 6 0.001909569 -0.000614732 0.001996549 10 6 -0.000857273 -0.002305386 0.000897632 11 1 0.000099467 -0.000038136 -0.000009960 12 1 0.000294166 -0.000030997 -0.000828458 13 1 0.000075951 -0.000072138 -0.000130365 14 1 0.000159008 -0.000308729 -0.000645074 15 1 -0.000690867 0.000310939 -0.000469525 16 1 -0.000037907 -0.000200163 -0.000600118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305386 RMS 0.000841108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003028498 RMS 0.000579845 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 Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00668 0.01223 0.01572 0.01838 Eigenvalues --- 0.02860 0.03141 0.03776 0.04372 0.04723 Eigenvalues --- 0.04916 0.05481 0.05770 0.07697 0.08339 Eigenvalues --- 0.08728 0.09319 0.09648 0.09947 0.11886 Eigenvalues --- 0.12452 0.15971 0.16026 0.19409 0.19741 Eigenvalues --- 0.21818 0.24658 0.26552 0.27459 0.27768 Eigenvalues --- 0.27954 0.28434 0.30960 0.31107 0.31447 Eigenvalues --- 0.31985 0.32920 0.34804 0.35451 0.39386 Eigenvalues --- 0.42332 0.66312 RFO step: Lambda=-1.20181835D-03 EMin= 6.41437107D-04 Quartic linear search produced a step of -0.00046. Iteration 1 RMS(Cart)= 0.07927415 RMS(Int)= 0.00371187 Iteration 2 RMS(Cart)= 0.00444872 RMS(Int)= 0.00097834 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00097833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89706 0.00090 0.00000 -0.00186 -0.00239 2.89466 R2 2.08888 0.00097 0.00000 0.00098 0.00098 2.08986 R3 2.08824 0.00100 0.00000 0.00113 0.00113 2.08937 R4 2.90997 -0.00064 0.00000 -0.00249 -0.00348 2.90649 R5 2.09114 0.00024 0.00000 0.00122 0.00122 2.09236 R6 2.08594 0.00112 0.00000 0.00121 0.00121 2.08715 R7 2.90727 -0.00205 0.00000 -0.00184 -0.00147 2.90580 R8 2.83990 -0.00303 0.00000 0.00018 0.00119 2.84109 R9 2.09188 0.00009 0.00000 0.00075 0.00075 2.09263 R10 2.09843 -0.00063 0.00000 0.00153 0.00153 2.09996 R11 2.83431 -0.00071 0.00000 0.00056 0.00021 2.83452 R12 2.09500 0.00049 0.00000 0.00014 0.00014 2.09514 R13 2.10147 -0.00047 0.00000 -0.00169 -0.00169 2.09978 R14 2.52766 -0.00214 0.00000 -0.00024 0.00035 2.52801 R15 2.05842 -0.00008 0.00000 0.00060 0.00060 2.05902 R16 2.05462 -0.00016 0.00000 0.00148 0.00148 2.05609 A1 1.90067 0.00030 0.00000 0.01011 0.01163 1.91231 A2 1.90718 0.00037 0.00000 0.00310 0.00418 1.91135 A3 1.98903 -0.00069 0.00000 -0.02408 -0.02851 1.96052 A4 1.84741 -0.00003 0.00000 0.00341 0.00267 1.85009 A5 1.90441 0.00007 0.00000 0.00648 0.00806 1.91247 A6 1.90978 0.00003 0.00000 0.00299 0.00405 1.91384 A7 1.91195 0.00023 0.00000 0.00130 0.00174 1.91370 A8 1.90963 0.00031 0.00000 0.01048 0.01149 1.92112 A9 1.95593 -0.00013 0.00000 -0.01751 -0.01994 1.93599 A10 1.85640 0.00000 0.00000 -0.00181 -0.00223 1.85417 A11 1.91240 -0.00030 0.00000 0.00226 0.00274 1.91514 A12 1.91487 -0.00010 0.00000 0.00615 0.00714 1.92200 A13 1.94333 0.00036 0.00000 0.00140 0.00051 1.94383 A14 1.91447 -0.00015 0.00000 0.00464 0.00494 1.91941 A15 1.92199 -0.00002 0.00000 -0.00426 -0.00408 1.91792 A16 1.92504 -0.00008 0.00000 0.00220 0.00270 1.92774 A17 1.90793 -0.00033 0.00000 -0.00479 -0.00476 1.90316 A18 1.84879 0.00021 0.00000 0.00070 0.00059 1.84938 A19 2.01109 -0.00043 0.00000 -0.01351 -0.01796 1.99313 A20 1.91303 0.00014 0.00000 0.00515 0.00629 1.91932 A21 1.90018 -0.00003 0.00000 0.00037 0.00171 1.90189 A22 1.90075 0.00025 0.00000 -0.00185 -0.00062 1.90014 A23 1.88936 0.00006 0.00000 0.00845 0.01000 1.89936 A24 1.84179 0.00005 0.00000 0.00280 0.00222 1.84401 A25 2.16327 0.00034 0.00000 0.00249 -0.00019 2.16308 A26 1.99824 -0.00014 0.00000 -0.00083 0.00033 1.99857 A27 2.12150 -0.00019 0.00000 -0.00116 0.00001 2.12151 A28 2.13534 0.00046 0.00000 0.00542 0.00422 2.13956 A29 2.01878 -0.00046 0.00000 -0.00363 -0.00306 2.01571 A30 2.12899 0.00000 0.00000 -0.00165 -0.00108 2.12791 D1 0.86216 0.00028 0.00000 0.12863 0.12854 0.99070 D2 -1.16659 -0.00002 0.00000 0.12410 0.12362 -1.04297 D3 2.98862 -0.00003 0.00000 0.12068 0.12002 3.10864 D4 2.87250 0.00061 -0.00001 0.13990 0.14053 3.01303 D5 0.84375 0.00030 0.00000 0.13538 0.13561 0.97936 D6 -1.28422 0.00030 -0.00001 0.13196 0.13201 -1.15221 D7 -1.26836 0.00044 0.00000 0.12923 0.12917 -1.13919 D8 2.98608 0.00014 0.00000 0.12471 0.12424 3.11032 D9 0.85810 0.00013 0.00000 0.12128 0.12064 0.97874 D10 -0.38769 -0.00050 0.00000 -0.18391 -0.18330 -0.57100 D11 1.76314 -0.00037 0.00001 -0.19219 -0.19226 1.57088 D12 -2.51350 -0.00026 0.00001 -0.18584 -0.18520 -2.69870 D13 -2.51615 -0.00047 0.00001 -0.18524 -0.18465 -2.70080 D14 -0.36532 -0.00034 0.00001 -0.19353 -0.19360 -0.55892 D15 1.64123 -0.00022 0.00001 -0.18718 -0.18654 1.45469 D16 1.75321 -0.00049 0.00001 -0.19457 -0.19466 1.55855 D17 -2.37914 -0.00036 0.00001 -0.20285 -0.20361 -2.58276 D18 -0.37260 -0.00024 0.00001 -0.19650 -0.19655 -0.56915 D19 -0.87614 0.00004 0.00000 -0.00056 0.00014 -0.87600 D20 -3.01192 0.00000 0.00000 -0.00749 -0.00707 -3.01899 D21 1.24315 -0.00015 0.00000 -0.00858 -0.00830 1.23485 D22 1.25007 0.00003 0.00000 -0.00907 -0.00898 1.24109 D23 -0.88572 -0.00001 0.00000 -0.01599 -0.01618 -0.90190 D24 -2.91383 -0.00016 0.00000 -0.01709 -0.01741 -2.93124 D25 -3.00112 -0.00020 0.00000 -0.00642 -0.00594 -3.00706 D26 1.14629 -0.00024 0.00000 -0.01335 -0.01315 1.13314 D27 -0.88183 -0.00039 -0.00001 -0.01444 -0.01438 -0.89620 D28 0.45020 -0.00012 0.00000 -0.05287 -0.05299 0.39722 D29 -2.70423 0.00030 0.00001 -0.04046 -0.04071 -2.74494 D30 2.57988 -0.00012 0.00000 -0.04449 -0.04446 2.53542 D31 -0.57455 0.00030 0.00001 -0.03209 -0.03219 -0.60674 D32 -1.67726 -0.00011 0.00000 -0.04518 -0.04499 -1.72225 D33 1.45149 0.00031 0.00001 -0.03278 -0.03272 1.41878 D34 -0.06526 0.00060 0.00000 0.14137 0.14122 0.07595 D35 3.09629 0.00022 -0.00001 0.11303 0.11276 -3.07413 D36 -2.22260 0.00052 -0.00001 0.14582 0.14626 -2.07633 D37 0.93895 0.00014 -0.00002 0.11748 0.11781 1.05677 D38 2.06636 0.00030 -0.00001 0.13905 0.13868 2.20504 D39 -1.05527 -0.00007 -0.00001 0.11071 0.11023 -0.94504 D40 0.02830 0.00008 0.00000 -0.01740 -0.01773 0.01056 D41 -3.09965 -0.00037 -0.00001 -0.03057 -0.03078 -3.13043 D42 -3.13461 0.00048 0.00001 0.01288 0.01265 -3.12196 D43 0.02063 0.00004 0.00000 -0.00029 -0.00039 0.02023 Item Value Threshold Converged? Maximum Force 0.003028 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.307812 0.001800 NO RMS Displacement 0.079839 0.001200 NO Predicted change in Energy=-9.772255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724967 -1.228774 0.207590 2 6 0 0.695627 -1.174961 -0.362848 3 1 0 -1.274855 -2.073776 -0.246966 4 1 0 0.650918 -1.093978 -1.466207 5 1 0 1.228051 -2.117491 -0.143707 6 1 0 -0.679849 -1.442292 1.291484 7 6 0 1.474229 0.018914 0.214133 8 6 0 -1.500132 0.078158 -0.030395 9 6 0 -0.645566 1.310818 -0.017994 10 6 0 0.687138 1.294500 0.097089 11 1 0 2.450191 0.117936 -0.299644 12 1 0 -2.041383 0.026778 -0.996639 13 1 0 -1.197669 2.244626 -0.119915 14 1 0 1.274483 2.210257 0.112587 15 1 0 1.709615 -0.164979 1.284485 16 1 0 -2.286111 0.178912 0.748547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531791 0.000000 3 H 1.105906 2.168893 0.000000 4 H 2.170905 1.107230 2.480959 0.000000 5 H 2.174283 1.104473 2.505416 1.769086 0.000000 6 H 1.105645 2.167998 1.766248 3.081740 2.481078 7 C 2.528483 1.537681 3.485603 2.177134 2.180110 8 C 1.538047 2.549939 2.174506 2.839450 3.503812 9 C 2.550827 2.845491 3.450204 3.092125 3.908906 10 C 2.893641 2.511942 3.913192 2.854827 3.462984 11 H 3.486049 2.180383 4.322308 2.463125 2.552465 12 H 2.181635 3.055666 2.358369 2.953824 4.001822 13 H 3.520683 3.916268 4.320960 4.046734 4.991267 14 H 3.979165 3.467104 4.998134 3.714753 4.335579 15 H 2.866801 2.182187 3.859522 3.090337 2.466565 16 H 2.170572 3.458169 2.662384 3.892496 4.291727 6 7 8 9 10 6 H 0.000000 7 C 2.817066 0.000000 8 C 2.175315 2.984983 0.000000 9 C 3.048855 2.493277 1.499962 0.000000 10 C 3.284092 1.503440 2.505970 1.337763 0.000000 11 H 3.842284 1.107372 3.959687 3.329565 2.156399 12 H 3.040962 3.718274 1.108703 2.134200 3.201279 13 H 3.981651 3.493482 2.189310 1.089588 2.121868 14 H 4.307009 2.202770 3.502110 2.124296 1.088037 15 H 2.709449 1.111250 3.477139 3.069414 2.141366 16 H 2.345882 3.801494 1.111155 2.135459 3.241781 11 12 13 14 15 11 H 0.000000 12 H 4.546245 0.000000 13 H 4.226345 2.529694 0.000000 14 H 2.435165 4.122249 2.483299 0.000000 15 H 1.771429 4.394347 4.028750 2.684107 0.000000 16 H 4.851287 1.768816 2.491206 4.148330 4.046149 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 -0.775703 -1.176489 0.246479 2 6 0 0.638396 -1.215086 -0.341072 3 1 0 -1.371866 -2.010680 -0.167938 4 1 0 0.583541 -1.175517 -1.446235 5 1 0 1.127060 -2.173290 -0.090247 6 1 0 -0.727143 -1.349117 1.337485 7 6 0 1.481539 -0.039138 0.179236 8 6 0 -1.489299 0.156585 -0.035095 9 6 0 -0.575639 1.345272 -0.081258 10 6 0 0.756056 1.268001 0.019882 11 1 0 2.454497 -0.008526 -0.348673 12 1 0 -2.044754 0.093864 -0.992570 13 1 0 -1.082879 2.300355 -0.214401 14 1 0 1.387444 2.153674 -0.007617 15 1 0 1.721394 -0.192087 1.253458 16 1 0 -2.259390 0.326453 0.747702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6933259 4.5379727 2.5355457 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 146.3417006091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.002364 -0.002016 -0.016291 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561928014562E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 -0.001168466 -0.000405041 -0.000255309 2 6 0.001470744 0.000619313 -0.000271911 3 1 -0.000433585 -0.000210562 0.000284990 4 1 0.000194864 0.000535258 0.000067877 5 1 0.000340360 -0.000223868 0.000046998 6 1 0.000196759 0.000472149 0.000776814 7 6 -0.001061277 0.001037100 -0.000166922 8 6 -0.000693750 0.000282754 0.000901658 9 6 0.001697935 0.000203563 0.000460625 10 6 -0.000303897 -0.001910548 -0.000362918 11 1 -0.000425600 0.000064783 -0.000025947 12 1 0.000456589 -0.000160092 -0.000769825 13 1 0.000181181 -0.000129946 0.000527396 14 1 -0.000102498 -0.000461976 0.000017042 15 1 -0.000222816 0.000375790 -0.000633125 16 1 -0.000126542 -0.000088676 -0.000597443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910548 RMS 0.000629867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504190 RMS 0.000448004 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 12 13 DE= -1.01D-03 DEPred=-9.77D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-01 DXNew= 2.5227D+00 2.3090D+00 Trust test= 1.03D+00 RLast= 7.70D-01 DXMaxT set to 2.31D+00 ITU= 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00733 0.01220 0.01626 0.01839 Eigenvalues --- 0.02906 0.03197 0.04019 0.04371 0.04749 Eigenvalues --- 0.04980 0.05498 0.05783 0.07527 0.08126 Eigenvalues --- 0.08462 0.09312 0.09463 0.09734 0.11809 Eigenvalues --- 0.12293 0.15977 0.16016 0.18945 0.19369 Eigenvalues --- 0.21774 0.24836 0.26527 0.27130 0.27748 Eigenvalues --- 0.27940 0.28325 0.30669 0.31000 0.31389 Eigenvalues --- 0.31745 0.32834 0.34756 0.35441 0.37917 Eigenvalues --- 0.42208 0.64298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-6.91868006D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.50823 -1.50823 Iteration 1 RMS(Cart)= 0.11192252 RMS(Int)= 0.07298633 Iteration 2 RMS(Cart)= 0.06993823 RMS(Int)= 0.00721756 Iteration 3 RMS(Cart)= 0.00425027 RMS(Int)= 0.00584306 Iteration 4 RMS(Cart)= 0.00002027 RMS(Int)= 0.00584302 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00584302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89466 0.00153 -0.00361 0.00840 0.00225 2.89691 R2 2.08986 0.00026 0.00148 -0.00628 -0.00480 2.08506 R3 2.08937 0.00068 0.00170 0.00293 0.00462 2.09399 R4 2.90649 0.00000 -0.00525 0.00182 -0.00958 2.89690 R5 2.09236 -0.00004 0.00184 -0.00131 0.00054 2.09290 R6 2.08715 0.00036 0.00183 -0.00353 -0.00171 2.08544 R7 2.90580 -0.00110 -0.00222 0.00172 0.00186 2.90766 R8 2.84109 -0.00250 0.00179 -0.00731 0.00077 2.84186 R9 2.09263 -0.00036 0.00113 0.00068 0.00181 2.09444 R10 2.09996 -0.00072 0.00231 -0.00150 0.00080 2.10076 R11 2.83452 0.00018 0.00032 0.00378 0.00137 2.83588 R12 2.09514 0.00046 0.00022 0.00009 0.00030 2.09545 R13 2.09978 -0.00034 -0.00255 -0.00712 -0.00967 2.09011 R14 2.52801 -0.00154 0.00053 -0.00293 0.00083 2.52883 R15 2.05902 -0.00025 0.00090 0.00101 0.00191 2.06093 R16 2.05609 -0.00044 0.00223 0.00134 0.00356 2.05965 A1 1.91231 0.00035 0.01754 0.00964 0.03652 1.94882 A2 1.91135 0.00022 0.00630 -0.00682 0.00429 1.91564 A3 1.96052 -0.00052 -0.04301 -0.00815 -0.07634 1.88418 A4 1.85009 -0.00002 0.00403 0.00917 0.00888 1.85897 A5 1.91247 0.00009 0.01216 0.00443 0.02676 1.93923 A6 1.91384 -0.00009 0.00611 -0.00725 0.00333 1.91717 A7 1.91370 0.00017 0.00263 -0.00320 0.00144 1.91514 A8 1.92112 0.00020 0.01733 -0.00249 0.02011 1.94123 A9 1.93599 -0.00009 -0.03008 -0.00328 -0.04605 1.88995 A10 1.85417 0.00008 -0.00336 0.01294 0.00742 1.86159 A11 1.91514 -0.00030 0.00413 -0.00270 0.00280 1.91793 A12 1.92200 -0.00005 0.01076 -0.00065 0.01609 1.93810 A13 1.94383 0.00025 0.00077 0.00945 0.00437 1.94820 A14 1.91941 -0.00011 0.00745 -0.00810 0.00112 1.92053 A15 1.91792 0.00014 -0.00615 0.00225 -0.00244 1.91547 A16 1.92774 -0.00012 0.00407 -0.00372 0.00347 1.93121 A17 1.90316 -0.00027 -0.00719 -0.00103 -0.00777 1.89540 A18 1.84938 0.00011 0.00089 0.00076 0.00090 1.85029 A19 1.99313 -0.00050 -0.02708 -0.01356 -0.06703 1.92610 A20 1.91932 0.00006 0.00949 -0.01018 0.00358 1.92290 A21 1.90189 0.00009 0.00258 0.00900 0.02141 1.92331 A22 1.90014 0.00013 -0.00093 -0.00894 -0.00398 1.89616 A23 1.89936 0.00024 0.01508 0.01686 0.04181 1.94118 A24 1.84401 0.00002 0.00335 0.00888 0.00872 1.85273 A25 2.16308 0.00025 -0.00029 0.00146 -0.01578 2.14730 A26 1.99857 -0.00001 0.00050 0.00015 0.00846 2.00703 A27 2.12151 -0.00025 0.00001 -0.00156 0.00649 2.12799 A28 2.13956 0.00063 0.00636 0.00675 0.00531 2.14487 A29 2.01571 -0.00049 -0.00462 -0.00416 -0.00504 2.01067 A30 2.12791 -0.00015 -0.00163 -0.00261 -0.00044 2.12747 D1 0.99070 0.00018 0.19387 0.04245 0.23565 1.22635 D2 -1.04297 -0.00014 0.18644 0.03008 0.21373 -0.82925 D3 3.10864 -0.00014 0.18101 0.03481 0.21113 -2.96342 D4 3.01303 0.00048 0.21196 0.05508 0.27064 -2.99951 D5 0.97936 0.00016 0.20453 0.04271 0.24872 1.22808 D6 -1.15221 0.00016 0.19910 0.04743 0.24612 -0.90609 D7 -1.13919 0.00016 0.19481 0.03551 0.22900 -0.91019 D8 3.11032 -0.00016 0.18738 0.02313 0.20708 -2.96579 D9 0.97874 -0.00016 0.18195 0.02786 0.20448 1.18322 D10 -0.57100 -0.00001 -0.27647 -0.08992 -0.36140 -0.93240 D11 1.57088 -0.00016 -0.28998 -0.11923 -0.40938 1.16150 D12 -2.69870 -0.00005 -0.27933 -0.10912 -0.38433 -3.08302 D13 -2.70080 -0.00018 -0.27849 -0.09983 -0.37402 -3.07482 D14 -0.55892 -0.00033 -0.29200 -0.12913 -0.42200 -0.98092 D15 1.45469 -0.00022 -0.28135 -0.11902 -0.39695 1.05774 D16 1.55855 -0.00016 -0.29359 -0.10928 -0.40260 1.15595 D17 -2.58276 -0.00030 -0.30710 -0.13858 -0.45058 -3.03334 D18 -0.56915 -0.00019 -0.29645 -0.12847 -0.42553 -0.99468 D19 -0.87600 0.00010 0.00021 0.03567 0.03992 -0.83608 D20 -3.01899 0.00015 -0.01066 0.03961 0.03168 -2.98731 D21 1.23485 0.00001 -0.01252 0.04209 0.03136 1.26621 D22 1.24109 0.00005 -0.01354 0.02772 0.01449 1.25558 D23 -0.90190 0.00011 -0.02441 0.03166 0.00625 -0.89565 D24 -2.93124 -0.00004 -0.02626 0.03414 0.00593 -2.92531 D25 -3.00706 -0.00006 -0.00896 0.04147 0.03489 -2.97217 D26 1.13314 0.00000 -0.01983 0.04541 0.02665 1.15979 D27 -0.89620 -0.00015 -0.02169 0.04789 0.02633 -0.86987 D28 0.39722 0.00003 -0.07992 -0.03296 -0.11282 0.28439 D29 -2.74494 0.00005 -0.06141 -0.06920 -0.13211 -2.87705 D30 2.53542 -0.00002 -0.06705 -0.03938 -0.10588 2.42954 D31 -0.60674 0.00000 -0.04854 -0.07562 -0.12516 -0.73190 D32 -1.72225 -0.00011 -0.06785 -0.04118 -0.10737 -1.82962 D33 1.41878 -0.00009 -0.04934 -0.07742 -0.12665 1.29212 D34 0.07595 0.00036 0.21299 0.09765 0.30699 0.38294 D35 -3.07413 0.00029 0.17008 0.10474 0.27150 -2.80264 D36 -2.07633 0.00054 0.22060 0.12727 0.34934 -1.72699 D37 1.05677 0.00047 0.17769 0.13436 0.31385 1.37062 D38 2.20504 0.00031 0.20916 0.11254 0.31809 2.52313 D39 -0.94504 0.00025 0.16625 0.11963 0.28260 -0.66244 D40 0.01056 -0.00002 -0.02675 -0.03357 -0.06292 -0.05236 D41 -3.13043 -0.00004 -0.04642 0.00497 -0.04237 3.11039 D42 -3.12196 0.00005 0.01907 -0.04115 -0.02502 3.13620 D43 0.02023 0.00002 -0.00059 -0.00261 -0.00447 0.01577 Item Value Threshold Converged? Maximum Force 0.002504 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.675534 0.001800 NO RMS Displacement 0.173766 0.001200 NO Predicted change in Energy=-6.503958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711755 -1.186542 0.313062 2 6 0 0.648951 -1.181278 -0.392971 3 1 0 -1.278357 -2.108665 0.098421 4 1 0 0.503291 -1.064049 -1.484588 5 1 0 1.179293 -2.137749 -0.245439 6 1 0 -0.564268 -1.155887 1.410867 7 6 0 1.472509 -0.002637 0.154802 8 6 0 -1.485594 0.055722 -0.142971 9 6 0 -0.661918 1.291715 0.071350 10 6 0 0.672005 1.270270 0.176102 11 1 0 2.395959 0.126352 -0.444365 12 1 0 -1.733499 -0.022514 -1.220932 13 1 0 -1.227246 2.224084 0.093639 14 1 0 1.254425 2.182734 0.303090 15 1 0 1.807879 -0.227931 1.190463 16 1 0 -2.451957 0.121023 0.391070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532981 0.000000 3 H 1.103368 2.194546 0.000000 4 H 2.173221 1.107514 2.602194 0.000000 5 H 2.189242 1.103569 2.481760 1.773499 0.000000 6 H 1.108092 2.174023 1.772068 3.087358 2.597578 7 C 2.489515 1.538667 3.464938 2.180271 2.192001 8 C 1.532975 2.479708 2.187645 2.647544 3.453033 9 C 2.490515 2.837194 3.455910 3.054224 3.905335 10 C 2.823026 2.516836 3.902198 2.869739 3.471258 11 H 3.457640 2.182790 4.334803 2.466032 2.577983 12 H 2.179922 2.775667 2.509955 2.481440 3.729634 13 H 3.456335 3.918341 4.333054 4.037002 4.993195 14 H 3.901024 3.488220 4.987282 3.781746 4.355813 15 H 2.835017 2.181570 3.775522 3.091431 2.470696 16 H 2.178099 3.453454 2.536630 3.695400 4.323560 6 7 8 9 10 6 H 0.000000 7 C 2.656340 0.000000 8 C 2.175143 2.973624 0.000000 9 C 2.791880 2.497617 1.500684 0.000000 10 C 2.989858 1.503846 2.496430 1.338202 0.000000 11 H 3.721420 1.108332 3.893877 3.312800 2.159988 12 H 3.094835 3.488771 1.108864 2.132012 3.067482 13 H 3.687659 3.500100 2.196479 1.090598 2.126903 14 H 3.959950 2.201227 3.497264 2.126027 1.089922 15 H 2.556709 1.111676 3.564473 3.108317 2.136292 16 H 2.496769 3.933515 1.106039 2.162633 3.335584 11 12 13 14 15 11 H 0.000000 12 H 4.204479 0.000000 13 H 4.221083 2.651715 0.000000 14 H 2.467894 4.014157 2.490837 0.000000 15 H 1.773137 4.289333 4.053070 2.627746 0.000000 16 H 4.919377 1.770688 2.451785 4.242129 4.348218 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 -0.670497 -1.166236 0.377092 2 6 0 0.680279 -1.180197 -0.347644 3 1 0 -1.219221 -2.112728 0.234005 4 1 0 0.517591 -1.140910 -1.442440 5 1 0 1.233695 -2.112841 -0.143269 6 1 0 -0.509193 -1.057556 1.467981 7 6 0 1.484575 0.050379 0.106544 8 6 0 -1.477779 0.025216 -0.150875 9 6 0 -0.679061 1.290230 -0.033232 10 6 0 0.656280 1.304420 0.053063 11 1 0 2.396903 0.157805 -0.513550 12 1 0 -1.738145 -0.131708 -1.217254 13 1 0 -1.264663 2.209685 -0.066043 14 1 0 1.219871 2.235630 0.109133 15 1 0 1.838574 -0.096474 1.150068 16 1 0 -2.438195 0.106220 0.391676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7632042 4.5763630 2.6037905 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 146.9057579865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999348 0.009736 -0.003565 -0.034571 Ang= 4.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.484398584490E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 -0.001685396 -0.003866757 -0.001451541 2 6 0.002668809 -0.001184117 0.002157025 3 1 0.000419277 0.000266730 -0.000700181 4 1 0.001221434 -0.000954943 0.000125860 5 1 0.000205742 0.000684057 0.000357075 6 1 -0.001081202 -0.001117954 -0.000118958 7 6 0.001991069 0.000652054 -0.001501273 8 6 -0.002378210 0.001307167 0.003169380 9 6 -0.000502517 0.004516792 -0.002404179 10 6 0.000520359 0.000186370 0.000457896 11 1 -0.000941507 0.000451936 0.000292924 12 1 -0.001123746 -0.000156308 -0.000637809 13 1 0.001001274 -0.000868555 0.000638598 14 1 -0.000622759 -0.001079327 0.000103564 15 1 0.000328615 0.000252588 -0.000787086 16 1 -0.000021242 0.000910267 0.000298704 ------------------------------------------------------------------- Cartesian Forces: Max 0.004516792 RMS 0.001433344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004283952 RMS 0.000929120 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 13 14 DE= 7.75D-04 DEPred=-6.50D-04 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.62D+00 DXMaxT set to 1.15D+00 ITU= -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00784 0.01223 0.01653 0.01847 Eigenvalues --- 0.02976 0.03391 0.04267 0.04535 0.04843 Eigenvalues --- 0.05221 0.05638 0.05860 0.07115 0.07543 Eigenvalues --- 0.07948 0.09006 0.09113 0.09353 0.11572 Eigenvalues --- 0.11850 0.15962 0.16011 0.17992 0.18399 Eigenvalues --- 0.21788 0.24727 0.26352 0.27018 0.27746 Eigenvalues --- 0.27911 0.28298 0.30419 0.30999 0.31424 Eigenvalues --- 0.31755 0.32796 0.34766 0.35434 0.37334 Eigenvalues --- 0.42265 0.64406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.14596062D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.35224 -0.11913 0.76689 Iteration 1 RMS(Cart)= 0.11520562 RMS(Int)= 0.06887752 Iteration 2 RMS(Cart)= 0.06358855 RMS(Int)= 0.00415831 Iteration 3 RMS(Cart)= 0.00348771 RMS(Int)= 0.00232929 Iteration 4 RMS(Cart)= 0.00001159 RMS(Int)= 0.00232925 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00232925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89691 0.00331 0.00038 0.00520 0.00619 2.90310 R2 2.08506 -0.00030 0.00235 0.00163 0.00398 2.08905 R3 2.09399 -0.00029 -0.00386 0.00215 -0.00171 2.09228 R4 2.89690 0.00428 0.00888 0.00346 0.01461 2.91152 R5 2.09290 -0.00039 -0.00129 0.00049 -0.00079 2.09210 R6 2.08544 -0.00045 0.00018 0.00222 0.00240 2.08784 R7 2.90766 0.00076 -0.00008 -0.00399 -0.00513 2.90252 R8 2.84186 0.00088 -0.00141 -0.00606 -0.00972 2.83213 R9 2.09444 -0.00089 -0.00175 0.00007 -0.00168 2.09276 R10 2.10076 -0.00069 -0.00170 -0.00150 -0.00320 2.09757 R11 2.83588 0.00271 -0.00104 0.00079 0.00096 2.83684 R12 2.09545 0.00088 -0.00031 0.00151 0.00120 2.09665 R13 2.09011 0.00022 0.00756 -0.00152 0.00604 2.09615 R14 2.52883 0.00114 -0.00080 -0.00271 -0.00444 2.52440 R15 2.06093 -0.00125 -0.00170 -0.00085 -0.00254 2.05839 R16 2.05965 -0.00122 -0.00344 -0.00068 -0.00412 2.05554 A1 1.94882 0.00019 -0.03257 0.00276 -0.03335 1.91547 A2 1.91564 -0.00037 -0.00598 -0.00227 -0.01022 1.90542 A3 1.88418 0.00050 0.07132 0.00100 0.08229 1.96646 A4 1.85897 -0.00012 -0.00780 -0.00007 -0.00618 1.85279 A5 1.93923 0.00057 -0.02351 0.00284 -0.02465 1.91458 A6 1.91717 -0.00082 -0.00527 -0.00449 -0.01157 1.90560 A7 1.91514 0.00009 -0.00227 -0.00044 -0.00346 1.91168 A8 1.94123 0.00032 -0.02184 0.00360 -0.02023 1.92100 A9 1.88995 0.00054 0.04512 0.00392 0.05409 1.94403 A10 1.86159 -0.00017 -0.00310 -0.00108 -0.00337 1.85822 A11 1.91793 -0.00098 -0.00391 -0.00647 -0.01114 1.90679 A12 1.93810 0.00017 -0.01590 0.00020 -0.01801 1.92008 A13 1.94820 0.00028 -0.00322 0.00409 0.00296 1.95116 A14 1.92053 0.00013 -0.00452 -0.00034 -0.00573 1.91480 A15 1.91547 0.00015 0.00471 -0.00091 0.00354 1.91902 A16 1.93121 -0.00005 -0.00432 -0.00031 -0.00562 1.92559 A17 1.89540 -0.00048 0.00869 -0.00400 0.00442 1.89981 A18 1.85029 -0.00005 -0.00104 0.00125 0.00047 1.85076 A19 1.92610 0.00003 0.05719 -0.00148 0.06674 1.99285 A20 1.92290 0.00002 -0.00714 -0.00207 -0.01128 1.91162 A21 1.92331 0.00058 -0.01518 0.00321 -0.01578 1.90753 A22 1.89616 -0.00057 0.00305 -0.00202 -0.00168 1.89449 A23 1.94118 0.00015 -0.03475 0.00195 -0.03671 1.90447 A24 1.85273 -0.00023 -0.00736 0.00036 -0.00549 1.84725 A25 2.14730 -0.00069 0.01037 -0.00083 0.01678 2.16408 A26 2.00703 0.00085 -0.00574 0.00133 -0.00764 1.99939 A27 2.12799 -0.00014 -0.00421 -0.00085 -0.00831 2.11969 A28 2.14487 0.00156 -0.00667 0.00308 -0.00014 2.14473 A29 2.01067 -0.00085 0.00562 -0.00259 0.00129 2.01196 A30 2.12747 -0.00071 0.00111 -0.00039 -0.00103 2.12644 D1 1.22635 0.00001 -0.25122 0.00073 -0.25015 0.97620 D2 -0.82925 -0.00004 -0.23324 0.00013 -0.23189 -1.06114 D3 -2.96342 -0.00081 -0.22880 -0.00502 -0.23221 3.08755 D4 -2.99951 -0.00026 -0.28308 0.00089 -0.28348 3.00019 D5 1.22808 -0.00030 -0.26511 0.00029 -0.26522 0.96286 D6 -0.90609 -0.00107 -0.26066 -0.00486 -0.26554 -1.17163 D7 -0.91019 -0.00116 -0.24739 -0.00526 -0.25253 -1.16272 D8 -2.96579 -0.00121 -0.22941 -0.00585 -0.23427 3.08313 D9 1.18322 -0.00198 -0.22497 -0.01101 -0.23459 0.94864 D10 -0.93240 0.00182 0.37467 -0.00151 0.37234 -0.56006 D11 1.16150 0.00113 0.41262 -0.00628 0.40690 1.56839 D12 -3.08302 0.00121 0.39098 -0.00516 0.38462 -2.69841 D13 -3.07482 0.00089 0.38388 -0.00741 0.37534 -2.69948 D14 -0.98092 0.00020 0.42183 -0.01218 0.40990 -0.57102 D15 1.05774 0.00028 0.40018 -0.01106 0.38762 1.44536 D16 1.15595 0.00120 0.41006 -0.00625 0.40415 1.56011 D17 -3.03334 0.00052 0.44801 -0.01102 0.43871 -2.59463 D18 -0.99468 0.00059 0.42637 -0.00990 0.41643 -0.57824 D19 -0.83608 0.00101 -0.02596 0.01345 -0.01378 -0.84986 D20 -2.98731 0.00078 -0.01510 0.01125 -0.00457 -2.99187 D21 1.26621 0.00069 -0.01395 0.01047 -0.00386 1.26235 D22 1.25558 0.00087 -0.00250 0.01148 0.00877 1.26435 D23 -0.89565 0.00064 0.00836 0.00928 0.01799 -0.87766 D24 -2.92531 0.00055 0.00951 0.00850 0.01869 -2.90662 D25 -2.97217 0.00015 -0.01804 0.00622 -0.01271 -2.98488 D26 1.15979 -0.00008 -0.00718 0.00402 -0.00350 1.15629 D27 -0.86987 -0.00017 -0.00603 0.00324 -0.00280 -0.87267 D28 0.28439 0.00004 0.11372 -0.00458 0.10969 0.39408 D29 -2.87705 -0.00028 0.11680 0.00128 0.11898 -2.75807 D30 2.42954 0.00037 0.10268 -0.00236 0.10039 2.52994 D31 -0.73190 0.00005 0.10576 0.00350 0.10969 -0.62221 D32 -1.82962 0.00000 0.10405 -0.00336 0.10038 -1.72924 D33 1.29212 -0.00032 0.10713 0.00250 0.10968 1.40180 D34 0.38294 -0.00065 -0.30715 0.01261 -0.29403 0.08891 D35 -2.80264 -0.00031 -0.26234 0.00358 -0.25802 -3.06066 D36 -1.72699 -0.00033 -0.33845 0.01734 -0.32193 -2.04892 D37 1.37062 0.00001 -0.29365 0.00831 -0.28593 1.08469 D38 2.52313 0.00021 -0.31240 0.01700 -0.29421 2.22893 D39 -0.66244 0.00055 -0.26759 0.00797 -0.25820 -0.92064 D40 -0.05236 -0.00020 0.05436 -0.00881 0.04667 -0.00569 D41 3.11039 0.00015 0.05104 -0.01504 0.03675 -3.13604 D42 3.13620 -0.00058 0.00651 0.00078 0.00821 -3.13878 D43 0.01577 -0.00024 0.00320 -0.00545 -0.00171 0.01405 Item Value Threshold Converged? Maximum Force 0.004284 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.677238 0.001800 NO RMS Displacement 0.172812 0.001200 NO Predicted change in Energy=-1.481756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731651 -1.231872 0.201008 2 6 0 0.699703 -1.180608 -0.354581 3 1 0 -1.281360 -2.072946 -0.259958 4 1 0 0.665796 -1.111807 -1.459014 5 1 0 1.232962 -2.118210 -0.115402 6 1 0 -0.692907 -1.447102 1.286381 7 6 0 1.474619 0.022065 0.204189 8 6 0 -1.504699 0.081132 -0.027458 9 6 0 -0.645784 1.312142 -0.006025 10 6 0 0.686156 1.291835 0.094114 11 1 0 2.441585 0.122443 -0.326214 12 1 0 -2.032429 0.035972 -1.002369 13 1 0 -1.195353 2.249058 -0.087471 14 1 0 1.274262 2.206720 0.111436 15 1 0 1.726641 -0.152270 1.271035 16 1 0 -2.297821 0.178097 0.741929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536256 0.000000 3 H 1.105475 2.174818 0.000000 4 H 2.173235 1.107094 2.480512 0.000000 5 H 2.178398 1.104839 2.518881 1.771953 0.000000 6 H 1.107185 2.168672 1.768932 3.081508 2.474743 7 C 2.537715 1.535950 3.492839 2.169357 2.177456 8 C 1.540707 2.560935 2.178070 2.860683 3.512781 9 C 2.553868 2.854054 3.453587 3.115597 3.912667 10 C 2.896671 2.512864 3.913852 2.861838 3.459956 11 H 3.490210 2.175523 4.322551 2.441319 2.554552 12 H 2.178891 3.060105 2.358562 2.967547 4.011232 13 H 3.523508 3.927492 4.326299 4.079267 4.997051 14 H 3.981913 3.467172 4.998468 3.721447 4.331072 15 H 2.890276 2.180529 3.883427 3.082089 2.455778 16 H 2.175660 3.468943 2.665364 3.910375 4.298194 6 7 8 9 10 6 H 0.000000 7 C 2.833330 0.000000 8 C 2.172712 2.988894 0.000000 9 C 3.047288 2.490902 1.501193 0.000000 10 C 3.290151 1.498701 2.506078 1.335853 0.000000 11 H 3.858624 1.107442 3.957793 3.324117 2.150741 12 H 3.038454 3.708822 1.109500 2.131689 3.189071 13 H 3.975113 3.489028 2.190707 1.089253 2.118803 14 H 4.312849 2.195783 3.501434 2.121472 1.087742 15 H 2.744274 1.109985 3.490289 3.066559 2.133821 16 H 2.348074 3.813766 1.109234 2.138860 3.250261 11 12 13 14 15 11 H 0.000000 12 H 4.525645 0.000000 13 H 4.219812 2.536825 0.000000 14 H 2.428661 4.109369 2.477975 0.000000 15 H 1.771388 4.397090 4.018702 2.667236 0.000000 16 H 4.858601 1.770087 2.488417 4.156033 4.072516 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 -0.773472 -1.184545 0.239818 2 6 0 0.653744 -1.216039 -0.327760 3 1 0 -1.361428 -2.020675 -0.181218 4 1 0 0.612802 -1.192248 -1.433841 5 1 0 1.150097 -2.164104 -0.053033 6 1 0 -0.733893 -1.355510 1.333007 7 6 0 1.482460 -0.024182 0.174085 8 6 0 -1.493861 0.148665 -0.038337 9 6 0 -0.584867 1.342800 -0.075140 10 6 0 0.745953 1.271472 0.016149 11 1 0 2.447947 0.013674 -0.367053 12 1 0 -2.031715 0.084607 -1.006635 13 1 0 -1.096132 2.297469 -0.192133 14 1 0 1.371333 2.161094 -0.009447 15 1 0 1.736644 -0.163947 1.245496 16 1 0 -2.275396 0.310615 0.731971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6906514 4.5300946 2.5262940 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 146.2870665288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999472 -0.009080 0.004600 0.030846 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.563499118013E-02 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 0.000863916 0.001417151 0.001407718 2 6 -0.001718454 0.000405335 -0.000707039 3 1 -0.000047672 0.000132401 0.000147941 4 1 -0.000172578 -0.000092110 -0.000147822 5 1 -0.000192537 -0.000141871 -0.000112234 6 1 0.000159667 0.000148889 0.000078866 7 6 0.000317260 -0.000712901 0.000106667 8 6 0.001548605 -0.000715309 -0.001307450 9 6 -0.001206136 -0.000611003 0.000618687 10 6 0.000332858 0.000264718 0.000156051 11 1 0.000140083 -0.000006894 0.000055537 12 1 0.000078316 0.000033867 -0.000453293 13 1 -0.000175585 -0.000071216 0.000182615 14 1 0.000075098 0.000201781 -0.000078352 15 1 0.000108714 -0.000002507 0.000209990 16 1 -0.000111555 -0.000250332 -0.000157882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718454 RMS 0.000590690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531125 RMS 0.000337318 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 11 13 14 15 DE= -7.91D-04 DEPred=-1.48D-03 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 1.61D+00 DXNew= 1.9417D+00 4.8302D+00 Trust test= 5.34D-01 RLast= 1.61D+00 DXMaxT set to 1.94D+00 ITU= 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00598 0.01207 0.01583 0.01814 Eigenvalues --- 0.02890 0.03217 0.04122 0.04499 0.04754 Eigenvalues --- 0.05072 0.05526 0.05792 0.07565 0.08198 Eigenvalues --- 0.08524 0.09275 0.09524 0.09779 0.11824 Eigenvalues --- 0.12341 0.15999 0.16009 0.19016 0.19420 Eigenvalues --- 0.21714 0.24939 0.26789 0.27553 0.27764 Eigenvalues --- 0.27973 0.28434 0.30880 0.31371 0.31494 Eigenvalues --- 0.32254 0.32739 0.34848 0.35427 0.40044 Eigenvalues --- 0.43282 0.67657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.08047183D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74383 0.31276 -0.45502 0.39842 Iteration 1 RMS(Cart)= 0.02426666 RMS(Int)= 0.00170956 Iteration 2 RMS(Cart)= 0.00039886 RMS(Int)= 0.00167927 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00167927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90310 -0.00136 -0.00050 -0.00109 -0.00086 2.90224 R2 2.08905 -0.00014 -0.00168 0.00077 -0.00091 2.08813 R3 2.09228 0.00005 0.00025 0.00106 0.00131 2.09358 R4 2.91152 -0.00153 -0.00290 -0.00018 -0.00138 2.91013 R5 2.09210 0.00015 -0.00025 0.00111 0.00086 2.09296 R6 2.08784 0.00000 -0.00119 0.00134 0.00015 2.08799 R7 2.90252 0.00012 0.00201 -0.00044 0.00091 2.90344 R8 2.83213 0.00044 0.00206 0.00034 0.00070 2.83284 R9 2.09276 0.00010 0.00023 0.00008 0.00031 2.09308 R10 2.09757 0.00023 0.00025 0.00008 0.00034 2.09791 R11 2.83684 -0.00098 -0.00025 -0.00142 -0.00098 2.83586 R12 2.09665 0.00036 -0.00035 0.00167 0.00133 2.09798 R13 2.09615 -0.00005 -0.00142 -0.00049 -0.00191 2.09424 R14 2.52440 0.00057 0.00104 0.00011 0.00024 2.52464 R15 2.05839 0.00001 0.00052 -0.00086 -0.00034 2.05805 R16 2.05554 0.00021 0.00067 -0.00018 0.00048 2.05602 A1 1.91547 -0.00021 0.00598 -0.00134 0.00205 1.91752 A2 1.90542 0.00021 0.00120 0.00122 0.00070 1.90611 A3 1.96646 0.00005 -0.01404 0.00047 -0.00600 1.96047 A4 1.85279 0.00004 0.00102 -0.00030 0.00209 1.85488 A5 1.91458 -0.00030 0.00462 -0.00042 0.00131 1.91588 A6 1.90560 0.00021 0.00154 0.00034 0.00032 1.90592 A7 1.91168 -0.00010 0.00027 0.00038 0.00004 1.91172 A8 1.92100 -0.00016 0.00174 0.00011 0.00025 1.92125 A9 1.94403 0.00003 -0.00852 0.00209 -0.00259 1.94144 A10 1.85822 -0.00003 0.00217 -0.00241 0.00044 1.85866 A11 1.90679 0.00034 0.00192 -0.00059 0.00072 1.90752 A12 1.92008 -0.00008 0.00268 0.00023 0.00130 1.92138 A13 1.95116 -0.00031 -0.00071 0.00182 0.00265 1.95381 A14 1.91480 0.00022 -0.00044 0.00147 0.00053 1.91532 A15 1.91902 0.00001 0.00058 -0.00119 -0.00094 1.91808 A16 1.92559 0.00007 0.00056 0.00041 0.00010 1.92569 A17 1.89981 0.00012 0.00033 -0.00226 -0.00201 1.89780 A18 1.85076 -0.00010 -0.00031 -0.00042 -0.00053 1.85022 A19 1.99285 0.00037 -0.01374 0.00051 -0.00552 1.98733 A20 1.91162 0.00002 0.00058 0.00142 0.00049 1.91211 A21 1.90753 -0.00036 0.00457 -0.00051 0.00137 1.90889 A22 1.89449 0.00005 0.00045 -0.00007 -0.00162 1.89287 A23 1.90447 -0.00017 0.00779 -0.00098 0.00413 1.90860 A24 1.84725 0.00008 0.00101 -0.00045 0.00166 1.84891 A25 2.16408 -0.00016 -0.00511 -0.00141 -0.00182 2.16225 A26 1.99939 -0.00010 0.00230 0.00068 0.00079 2.00019 A27 2.11969 0.00026 0.00249 0.00072 0.00101 2.12070 A28 2.14473 -0.00040 -0.00134 0.00200 0.00285 2.14758 A29 2.01196 0.00025 0.00060 -0.00114 -0.00162 2.01034 A30 2.12644 0.00015 0.00067 -0.00081 -0.00124 2.12520 D1 0.97620 -0.00017 0.02620 -0.00533 0.02113 0.99733 D2 -1.06114 0.00001 0.02225 -0.00268 0.02044 -1.04070 D3 3.08755 0.00021 0.02362 -0.00446 0.02038 3.10794 D4 3.00019 -0.00012 0.03194 -0.00574 0.02519 3.02539 D5 0.96286 0.00007 0.02799 -0.00310 0.02450 0.98736 D6 -1.17163 0.00026 0.02936 -0.00488 0.02445 -1.14719 D7 -1.16272 0.00033 0.02619 -0.00414 0.02213 -1.14060 D8 3.08313 0.00052 0.02223 -0.00150 0.02143 3.10456 D9 0.94864 0.00071 0.02360 -0.00328 0.02138 0.97001 D10 -0.56006 -0.00079 -0.04280 -0.00669 -0.05025 -0.61030 D11 1.56839 -0.00046 -0.05080 -0.00536 -0.05581 1.51259 D12 -2.69841 -0.00055 -0.04649 -0.00539 -0.05277 -2.75118 D13 -2.69948 -0.00033 -0.04375 -0.00499 -0.04967 -2.74915 D14 -0.57102 0.00000 -0.05175 -0.00366 -0.05524 -0.62626 D15 1.44536 -0.00009 -0.04744 -0.00369 -0.05220 1.39315 D16 1.56011 -0.00034 -0.04876 -0.00459 -0.05310 1.50701 D17 -2.59463 -0.00001 -0.05676 -0.00326 -0.05866 -2.65329 D18 -0.57824 -0.00010 -0.05245 -0.00329 -0.05563 -0.63387 D19 -0.84986 -0.00012 0.00573 0.01077 0.01534 -0.83453 D20 -2.99187 -0.00016 0.00578 0.00796 0.01302 -2.97886 D21 1.26235 -0.00018 0.00607 0.00831 0.01390 1.27625 D22 1.26435 0.00000 0.00215 0.01219 0.01419 1.27855 D23 -0.87766 -0.00004 0.00219 0.00939 0.01188 -0.86579 D24 -2.90662 -0.00006 0.00249 0.00973 0.01276 -2.89386 D25 -2.98488 0.00011 0.00760 0.00906 0.01589 -2.96900 D26 1.15629 0.00007 0.00764 0.00625 0.01357 1.16986 D27 -0.87267 0.00006 0.00794 0.00660 0.01445 -0.85822 D28 0.39408 -0.00025 -0.01337 -0.00835 -0.02160 0.37248 D29 -2.75807 -0.00012 -0.02173 -0.00209 -0.02335 -2.78142 D30 2.52994 -0.00012 -0.01400 -0.00491 -0.01902 2.51092 D31 -0.62221 0.00000 -0.02236 0.00134 -0.02077 -0.64298 D32 -1.72924 -0.00013 -0.01387 -0.00650 -0.02076 -1.75000 D33 1.40180 -0.00001 -0.02223 -0.00025 -0.02251 1.37929 D34 0.08891 0.00040 0.03643 0.00994 0.04693 0.13584 D35 -3.06066 0.00033 0.03653 0.00735 0.04447 -3.01619 D36 -2.04892 0.00009 0.04396 0.00780 0.05124 -1.99768 D37 1.08469 0.00002 0.04407 0.00521 0.04878 1.13347 D38 2.22893 0.00006 0.03811 0.00889 0.04796 2.27688 D39 -0.92064 -0.00001 0.03822 0.00630 0.04549 -0.87515 D40 -0.00569 -0.00003 -0.00845 -0.00226 -0.01001 -0.01569 D41 -3.13604 -0.00016 0.00045 -0.00892 -0.00814 3.13900 D42 -3.13878 0.00005 -0.00856 0.00050 -0.00738 3.13703 D43 0.01405 -0.00008 0.00034 -0.00615 -0.00551 0.00854 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.091359 0.001800 NO RMS Displacement 0.024318 0.001200 NO Predicted change in Energy=-1.734035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730857 -1.227105 0.213962 2 6 0 0.694860 -1.183454 -0.355337 3 1 0 -1.282836 -2.079929 -0.220801 4 1 0 0.650639 -1.118687 -1.460105 5 1 0 1.227318 -2.121864 -0.117186 6 1 0 -0.682185 -1.412551 1.305123 7 6 0 1.476388 0.020420 0.192866 8 6 0 -1.503937 0.079599 -0.043717 9 6 0 -0.648576 1.311524 0.008633 10 6 0 0.683711 1.289771 0.105517 11 1 0 2.433439 0.125863 -0.354611 12 1 0 -1.991709 0.032531 -1.039915 13 1 0 -1.199797 2.249018 -0.049160 14 1 0 1.270615 2.205303 0.138478 15 1 0 1.748811 -0.157549 1.254269 16 1 0 -2.326162 0.171757 0.693584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535798 0.000000 3 H 1.104993 2.175557 0.000000 4 H 2.173198 1.107548 2.489616 0.000000 5 H 2.178234 1.104917 2.512641 1.772668 0.000000 6 H 1.107877 2.169301 1.770486 3.083710 2.484409 7 C 2.535487 1.536433 3.492264 2.170654 2.178887 8 C 1.539976 2.554822 2.178029 2.843281 3.508788 9 C 2.548247 2.856958 3.457872 3.122671 3.914455 10 C 2.889192 2.515820 3.915185 2.872793 3.461843 11 H 3.488061 2.176458 4.323671 2.439139 2.561909 12 H 2.179137 3.027361 2.374013 2.912708 3.981831 13 H 3.517466 3.932598 4.333144 4.093448 5.000012 14 H 3.974042 3.472610 5.001241 3.740153 4.334929 15 H 2.893949 2.180396 3.881013 3.081817 2.451811 16 H 2.175281 3.473241 2.644753 3.894223 4.306421 6 7 8 9 10 6 H 0.000000 7 C 2.819568 0.000000 8 C 2.172823 2.990286 0.000000 9 C 3.017052 2.493264 1.500674 0.000000 10 C 3.256881 1.499072 2.504514 1.335982 0.000000 11 H 3.850786 1.107608 3.949902 3.322131 2.151267 12 H 3.049971 3.680706 1.110201 2.130559 3.170259 13 H 3.938159 3.491016 2.190641 1.089073 2.119359 14 H 4.273565 2.195225 3.499993 2.121084 1.087999 15 H 2.736304 1.110164 3.510182 3.075264 2.132792 16 H 2.363614 3.838360 1.108224 2.140683 3.264217 11 12 13 14 15 11 H 0.000000 12 H 4.478871 0.000000 13 H 4.219182 2.553730 0.000000 14 H 2.432975 4.092958 2.477914 0.000000 15 H 1.771308 4.392141 4.023031 2.656451 0.000000 16 H 4.873871 1.770950 2.476970 4.168964 4.126525 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 -0.749863 -1.191860 0.256204 2 6 0 0.671615 -1.207549 -0.325027 3 1 0 -1.324852 -2.050714 -0.134652 4 1 0 0.619548 -1.192617 -1.431250 5 1 0 1.184473 -2.146136 -0.047772 6 1 0 -0.696220 -1.328040 1.354370 7 6 0 1.485070 0.001770 0.161248 8 6 0 -1.495017 0.119224 -0.055775 9 6 0 -0.611302 1.332052 -0.066651 10 6 0 0.720911 1.283835 0.021282 11 1 0 2.439619 0.059680 -0.397572 12 1 0 -1.992143 0.037762 -1.045107 13 1 0 -1.141414 2.278450 -0.163565 14 1 0 1.328851 2.186034 0.007622 15 1 0 1.762317 -0.133507 1.227690 16 1 0 -2.308657 0.264245 0.682547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6951179 4.5328186 2.5295771 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 146.3192148129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.001358 -0.000332 -0.009046 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584544454225E-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 0.000733451 0.001290905 0.001580724 2 6 -0.001364720 0.000515133 -0.000803725 3 1 -0.000116101 -0.000010801 0.000136959 4 1 -0.000084280 -0.000134255 0.000115352 5 1 -0.000114276 0.000017438 -0.000138981 6 1 0.000059401 0.000079162 -0.000258077 7 6 0.000192900 -0.000789405 0.000043814 8 6 0.001326027 -0.000878581 -0.001473975 9 6 -0.000880484 -0.000381278 0.000575877 10 6 0.000470741 0.000360076 0.000094266 11 1 -0.000012347 0.000002759 0.000032118 12 1 0.000053556 -0.000005797 -0.000183068 13 1 -0.000106827 0.000005256 0.000050050 14 1 0.000063908 0.000150181 0.000030001 15 1 0.000140965 -0.000021186 0.000164212 16 1 -0.000361913 -0.000199607 0.000034453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580724 RMS 0.000557761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254902 RMS 0.000269337 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 15 16 DE= -2.10D-04 DEPred=-1.73D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 3.2655D+00 6.6404D-01 Trust test= 1.21D+00 RLast= 2.21D-01 DXMaxT set to 1.94D+00 ITU= 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00539 0.01224 0.01550 0.01833 Eigenvalues --- 0.02899 0.03231 0.04131 0.04404 0.04760 Eigenvalues --- 0.05115 0.05592 0.05845 0.07544 0.08155 Eigenvalues --- 0.08481 0.09301 0.09489 0.09729 0.11853 Eigenvalues --- 0.12305 0.15998 0.16011 0.18946 0.19345 Eigenvalues --- 0.21684 0.24898 0.26642 0.27537 0.27780 Eigenvalues --- 0.28267 0.28435 0.30961 0.31409 0.32108 Eigenvalues --- 0.32213 0.32722 0.34821 0.35441 0.40635 Eigenvalues --- 0.42708 0.68619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.06903997D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.249D+01 DidBck=T Rises=F En-DIIS coefs: 0.47430 0.00000 0.33483 0.03635 0.15451 Iteration 1 RMS(Cart)= 0.01355445 RMS(Int)= 0.00137744 Iteration 2 RMS(Cart)= 0.00012875 RMS(Int)= 0.00137333 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00137333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90224 -0.00097 -0.00286 0.00230 0.00010 2.90234 R2 2.08813 0.00001 -0.00085 0.00036 -0.00049 2.08764 R3 2.09358 -0.00026 -0.00084 0.00113 0.00029 2.09387 R4 2.91013 -0.00125 -0.00459 0.00277 -0.00045 2.90969 R5 2.09296 -0.00012 -0.00033 0.00038 0.00006 2.09302 R6 2.08799 -0.00010 -0.00120 0.00096 -0.00024 2.08775 R7 2.90344 -0.00009 0.00209 -0.00121 0.00041 2.90385 R8 2.83284 0.00032 0.00441 -0.00284 0.00019 2.83302 R9 2.09308 -0.00003 0.00026 -0.00009 0.00016 2.09324 R10 2.09791 0.00019 0.00111 -0.00090 0.00022 2.09812 R11 2.83586 -0.00042 -0.00028 0.00003 0.00024 2.83610 R12 2.09798 0.00014 -0.00141 0.00132 -0.00008 2.09789 R13 2.09424 0.00027 -0.00006 -0.00072 -0.00078 2.09346 R14 2.52464 0.00055 0.00199 -0.00114 0.00005 2.52469 R15 2.05805 0.00006 0.00106 -0.00088 0.00018 2.05823 R16 2.05602 0.00016 0.00100 -0.00063 0.00037 2.05639 A1 1.91752 -0.00013 0.00769 -0.00322 0.00233 1.91984 A2 1.90611 0.00021 0.00355 -0.00200 0.00012 1.90623 A3 1.96047 -0.00005 -0.02113 0.00999 -0.00488 1.95559 A4 1.85488 -0.00003 0.00004 -0.00020 0.00100 1.85587 A5 1.91588 -0.00023 0.00592 -0.00195 0.00158 1.91746 A6 1.90592 0.00023 0.00465 -0.00321 0.00015 1.90608 A7 1.91172 -0.00008 0.00125 -0.00078 -0.00004 1.91167 A8 1.92125 -0.00010 0.00489 -0.00242 0.00110 1.92235 A9 1.94144 0.00011 -0.01520 0.00876 -0.00321 1.93823 A10 1.85866 -0.00003 0.00047 -0.00022 0.00084 1.85950 A11 1.90752 0.00028 0.00452 -0.00351 0.00050 1.90802 A12 1.92138 -0.00019 0.00461 -0.00227 0.00099 1.92237 A13 1.95381 -0.00018 -0.00386 0.00300 0.00049 1.95430 A14 1.91532 0.00017 0.00176 -0.00141 -0.00008 1.91524 A15 1.91808 -0.00003 -0.00027 0.00028 -0.00031 1.91776 A16 1.92569 -0.00001 0.00182 -0.00087 0.00019 1.92587 A17 1.89780 0.00013 0.00095 -0.00126 -0.00037 1.89743 A18 1.85022 -0.00006 -0.00023 0.00011 0.00006 1.85028 A19 1.98733 0.00022 -0.01662 0.00619 -0.00422 1.98310 A20 1.91211 0.00003 0.00401 -0.00270 0.00014 1.91225 A21 1.90889 -0.00028 0.00323 0.00011 0.00114 1.91003 A22 1.89287 0.00011 0.00259 -0.00156 -0.00055 1.89231 A23 1.90860 -0.00010 0.00760 -0.00251 0.00294 1.91153 A24 1.84891 0.00001 0.00000 0.00002 0.00092 1.84982 A25 2.16225 -0.00010 -0.00482 0.00045 -0.00064 2.16161 A26 2.00019 -0.00004 0.00193 0.00017 0.00036 2.00055 A27 2.12070 0.00014 0.00260 -0.00058 0.00026 2.12096 A28 2.14758 -0.00042 -0.00309 0.00190 0.00058 2.14816 A29 2.01034 0.00024 0.00161 -0.00112 -0.00038 2.00996 A30 2.12520 0.00019 0.00144 -0.00079 -0.00023 2.12498 D1 0.99733 -0.00014 0.05556 -0.03731 0.01845 1.01578 D2 -1.04070 0.00000 0.05127 -0.03518 0.01682 -1.02388 D3 3.10794 0.00023 0.05252 -0.03657 0.01698 3.12491 D4 3.02539 -0.00013 0.06241 -0.04052 0.02105 3.04643 D5 0.98736 0.00002 0.05812 -0.03839 0.01941 1.00677 D6 -1.14719 0.00024 0.05937 -0.03978 0.01957 -1.12762 D7 -1.14060 0.00029 0.05746 -0.03939 0.01813 -1.12247 D8 3.10456 0.00043 0.05317 -0.03726 0.01649 3.12105 D9 0.97001 0.00066 0.05441 -0.03865 0.01665 0.98667 D10 -0.61030 -0.00067 -0.07202 0.04382 -0.02885 -0.63916 D11 1.51259 -0.00035 -0.07672 0.04408 -0.03237 1.48021 D12 -2.75118 -0.00047 -0.07248 0.04266 -0.03056 -2.78174 D13 -2.74915 -0.00030 -0.07128 0.04247 -0.02961 -2.77876 D14 -0.62626 0.00002 -0.07598 0.04273 -0.03312 -0.65939 D15 1.39315 -0.00010 -0.07174 0.04130 -0.03131 1.36185 D16 1.50701 -0.00026 -0.07763 0.04564 -0.03179 1.47522 D17 -2.65329 0.00006 -0.08233 0.04590 -0.03531 -2.68860 D18 -0.63387 -0.00007 -0.07809 0.04447 -0.03349 -0.66736 D19 -0.83453 -0.00017 -0.00846 0.01214 0.00268 -0.83185 D20 -2.97886 -0.00014 -0.00940 0.01220 0.00216 -2.97669 D21 1.27625 -0.00015 -0.00998 0.01273 0.00232 1.27857 D22 1.27855 -0.00001 -0.01345 0.01446 0.00089 1.27944 D23 -0.86579 0.00002 -0.01439 0.01452 0.00038 -0.86541 D24 -2.89386 0.00001 -0.01497 0.01504 0.00054 -2.89333 D25 -2.96900 0.00001 -0.00741 0.01084 0.00278 -2.96622 D26 1.16986 0.00003 -0.00835 0.01090 0.00226 1.17212 D27 -0.85822 0.00003 -0.00893 0.01142 0.00242 -0.85580 D28 0.37248 -0.00024 -0.01659 0.00765 -0.00888 0.36360 D29 -2.78142 -0.00011 -0.01877 0.00726 -0.01113 -2.79255 D30 2.51092 -0.00016 -0.01570 0.00730 -0.00851 2.50241 D31 -0.64298 -0.00003 -0.01788 0.00692 -0.01076 -0.65374 D32 -1.75000 -0.00017 -0.01441 0.00623 -0.00855 -1.75855 D33 1.37929 -0.00004 -0.01659 0.00584 -0.01080 1.36848 D34 0.13584 0.00036 0.04949 -0.02579 0.02422 0.16006 D35 -3.01619 0.00027 0.04302 -0.02128 0.02225 -2.99394 D36 -1.99768 0.00009 0.05302 -0.02534 0.02728 -1.97040 D37 1.13347 -0.00001 0.04656 -0.02084 0.02532 1.15879 D38 2.27688 0.00007 0.04731 -0.02318 0.02493 2.30181 D39 -0.87515 -0.00002 0.04085 -0.01868 0.02297 -0.85218 D40 -0.01569 0.00003 -0.00453 -0.00080 -0.00474 -0.02043 D41 3.13900 -0.00011 -0.00220 -0.00039 -0.00234 3.13666 D42 3.13703 0.00013 0.00239 -0.00561 -0.00265 3.13439 D43 0.00854 -0.00001 0.00471 -0.00520 -0.00025 0.00829 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.051047 0.001800 NO RMS Displacement 0.013582 0.001200 NO Predicted change in Energy=-1.027773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729871 -1.224473 0.222200 2 6 0 0.691701 -1.184048 -0.357745 3 1 0 -1.283554 -2.084891 -0.194397 4 1 0 0.639323 -1.116742 -1.462036 5 1 0 1.224473 -2.123433 -0.124791 6 1 0 -0.672897 -1.390735 1.316201 7 6 0 1.476619 0.018886 0.188285 8 6 0 -1.503474 0.078132 -0.052674 9 6 0 -0.649580 1.310470 0.015228 10 6 0 0.682774 1.288305 0.111473 11 1 0 2.429586 0.126489 -0.366027 12 1 0 -1.968776 0.028773 -1.059404 13 1 0 -1.201552 2.248207 -0.032325 14 1 0 1.269173 2.204003 0.153873 15 1 0 1.757001 -0.162420 1.247166 16 1 0 -2.341227 0.168124 0.666572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535851 0.000000 3 H 1.104733 2.177116 0.000000 4 H 2.173235 1.107579 2.498335 0.000000 5 H 2.178988 1.104788 2.509288 1.773147 0.000000 6 H 1.108028 2.169549 1.771061 3.084735 2.492653 7 C 2.532922 1.536651 3.491544 2.171238 2.179707 8 C 1.539739 2.550483 2.178788 2.829418 3.506249 9 C 2.544646 2.856705 3.460397 3.120086 3.914507 10 C 2.884767 2.516501 3.916434 2.874382 3.462544 11 H 3.486156 2.176654 4.325167 2.439652 2.563716 12 H 2.178996 3.006892 2.384396 2.876890 3.962617 13 H 3.513798 3.933279 4.336904 4.093382 5.000538 14 H 3.969294 3.474783 5.003231 3.746361 4.336629 15 H 2.891893 2.180442 3.875432 3.082160 2.451821 16 H 2.175606 3.475089 2.633631 3.881434 4.311809 6 7 8 9 10 6 H 0.000000 7 C 2.807071 0.000000 8 C 2.172843 2.990406 0.000000 9 C 2.998264 2.493764 1.500802 0.000000 10 C 3.235192 1.499171 2.504225 1.336009 0.000000 11 H 3.841519 1.107694 3.945820 3.320908 2.151552 12 H 3.055782 3.664365 1.110157 2.130225 3.160394 13 H 3.916618 3.491581 2.191073 1.089167 2.119616 14 H 4.247916 2.195212 3.499938 2.121140 1.088194 15 H 2.723588 1.110278 3.518260 3.078751 2.132690 16 H 2.373896 3.850582 1.107809 2.142632 3.272235 11 12 13 14 15 11 H 0.000000 12 H 4.453753 0.000000 13 H 4.218792 2.563086 0.000000 14 H 2.435758 4.085092 2.478125 0.000000 15 H 1.771506 4.386142 4.025079 2.652023 0.000000 16 H 4.881460 1.771195 2.472663 4.176440 4.152327 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 -0.741728 -1.192134 0.266254 2 6 0 0.675317 -1.204749 -0.325915 3 1 0 -1.313802 -2.061550 -0.104261 4 1 0 0.614665 -1.189470 -1.431727 5 1 0 1.193682 -2.141208 -0.052240 6 1 0 -0.678287 -1.306813 1.366504 7 6 0 1.485634 0.008832 0.155648 8 6 0 -1.494936 0.109338 -0.064875 9 6 0 -0.619236 1.328170 -0.062817 10 6 0 0.713307 1.287002 0.024098 11 1 0 2.435546 0.072848 -0.410528 12 1 0 -1.969623 0.020102 -1.064453 13 1 0 -1.155240 2.272201 -0.151084 14 1 0 1.315849 2.193132 0.017951 15 1 0 1.771880 -0.126518 1.219820 16 1 0 -2.324815 0.248511 0.655662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6992213 4.5347205 2.5333271 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 146.3501264127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000647 -0.000257 -0.002691 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594836974730E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 0.000723418 0.001248429 0.001538990 2 6 -0.001378412 0.000530954 -0.000653204 3 1 -0.000092359 -0.000007322 0.000082037 4 1 -0.000008096 -0.000211398 0.000155933 5 1 -0.000099191 0.000056191 -0.000134332 6 1 -0.000026503 -0.000020681 -0.000329728 7 6 0.000331598 -0.000861749 -0.000096294 8 6 0.001435844 -0.000896024 -0.001381768 9 6 -0.001055220 -0.000179378 0.000480309 10 6 0.000535279 0.000428950 0.000236846 11 1 -0.000060716 0.000034851 0.000055458 12 1 -0.000060454 -0.000011249 -0.000193204 13 1 -0.000050286 -0.000046344 0.000030185 14 1 0.000026477 0.000076340 0.000013064 15 1 0.000158193 -0.000005118 0.000104655 16 1 -0.000379569 -0.000136452 0.000091053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538990 RMS 0.000560715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001121759 RMS 0.000256293 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 17 DE= -1.03D-04 DEPred=-1.03D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 3.2655D+00 3.8520D-01 Trust test= 1.00D+00 RLast= 1.28D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00486 0.01206 0.01553 0.01829 Eigenvalues --- 0.02902 0.03236 0.04061 0.04333 0.04754 Eigenvalues --- 0.05032 0.05507 0.05772 0.07504 0.08120 Eigenvalues --- 0.08440 0.09286 0.09466 0.09673 0.11813 Eigenvalues --- 0.12249 0.16002 0.16011 0.18850 0.19281 Eigenvalues --- 0.21602 0.24928 0.26626 0.27532 0.27764 Eigenvalues --- 0.28144 0.28430 0.30766 0.31379 0.31802 Eigenvalues --- 0.32097 0.32927 0.34742 0.35421 0.39350 Eigenvalues --- 0.42487 0.65795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.89045270D-05. DidBck=T Rises=F RFO-DIIS coefs: -4.70542 6.50475 -0.90098 0.37846 -0.27682 Iteration 1 RMS(Cart)= 0.01076269 RMS(Int)= 0.00102957 Iteration 2 RMS(Cart)= 0.00007421 RMS(Int)= 0.00102794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90234 -0.00090 -0.00126 -0.00010 -0.00070 2.90164 R2 2.08764 0.00002 0.00034 -0.00018 0.00016 2.08781 R3 2.09387 -0.00032 0.00087 -0.00118 -0.00031 2.09356 R4 2.90969 -0.00112 -0.00269 0.00002 -0.00160 2.90808 R5 2.09302 -0.00017 0.00058 -0.00068 -0.00010 2.09292 R6 2.08775 -0.00012 0.00079 -0.00076 0.00003 2.08777 R7 2.90385 -0.00009 -0.00058 0.00039 -0.00052 2.90333 R8 2.83302 0.00040 0.00070 0.00135 0.00095 2.83398 R9 2.09324 -0.00008 0.00000 -0.00037 -0.00037 2.09287 R10 2.09812 0.00014 -0.00041 0.00087 0.00046 2.09858 R11 2.83610 -0.00034 -0.00188 0.00167 0.00008 2.83619 R12 2.09789 0.00020 0.00150 -0.00030 0.00120 2.09910 R13 2.09346 0.00034 -0.00035 0.00064 0.00029 2.09375 R14 2.52469 0.00066 0.00059 0.00081 0.00068 2.52537 R15 2.05823 -0.00002 -0.00050 -0.00002 -0.00052 2.05771 R16 2.05639 0.00008 -0.00031 0.00049 0.00018 2.05657 A1 1.91984 -0.00013 0.00185 -0.00018 -0.00004 1.91980 A2 1.90623 0.00023 0.00209 0.00036 0.00135 1.90758 A3 1.95559 -0.00006 -0.00644 0.00037 -0.00118 1.95440 A4 1.85587 -0.00005 -0.00094 -0.00048 -0.00046 1.85541 A5 1.91746 -0.00020 0.00194 -0.00043 -0.00034 1.91713 A6 1.90608 0.00023 0.00147 0.00031 0.00073 1.90681 A7 1.91167 -0.00008 0.00103 0.00030 0.00099 1.91266 A8 1.92235 -0.00008 0.00154 -0.00062 -0.00022 1.92213 A9 1.93823 0.00016 -0.00200 0.00097 0.00149 1.93972 A10 1.85950 -0.00005 -0.00205 -0.00066 -0.00223 1.85726 A11 1.90802 0.00024 -0.00036 0.00115 0.00037 1.90839 A12 1.92237 -0.00020 0.00167 -0.00119 -0.00054 1.92183 A13 1.95430 -0.00018 0.00022 0.00108 0.00219 1.95649 A14 1.91524 0.00019 0.00178 -0.00101 0.00055 1.91579 A15 1.91776 -0.00003 0.00000 -0.00006 -0.00033 1.91743 A16 1.92587 -0.00002 0.00056 -0.00090 -0.00096 1.92492 A17 1.89743 0.00011 -0.00210 0.00113 -0.00090 1.89653 A18 1.85028 -0.00007 -0.00055 -0.00029 -0.00073 1.84955 A19 1.98310 0.00025 -0.00565 -0.00068 -0.00184 1.98126 A20 1.91225 0.00004 0.00176 -0.00007 0.00080 1.91305 A21 1.91003 -0.00026 0.00214 -0.00041 0.00011 1.91014 A22 1.89231 0.00010 0.00094 -0.00009 -0.00030 1.89201 A23 1.91153 -0.00013 0.00186 0.00181 0.00209 1.91362 A24 1.84982 -0.00001 -0.00092 -0.00056 -0.00079 1.84903 A25 2.16161 -0.00016 -0.00387 -0.00026 -0.00161 2.16000 A26 2.00055 0.00001 0.00170 0.00051 0.00104 2.00159 A27 2.12096 0.00015 0.00195 -0.00021 0.00056 2.12152 A28 2.14816 -0.00038 0.00046 0.00021 0.00173 2.14989 A29 2.00996 0.00021 -0.00066 0.00004 -0.00115 2.00881 A30 2.12498 0.00017 0.00028 -0.00032 -0.00057 2.12440 D1 1.01578 -0.00016 0.00228 -0.00332 -0.00088 1.01490 D2 -1.02388 0.00000 0.00313 -0.00233 0.00138 -1.02251 D3 3.12491 0.00020 0.00149 -0.00106 0.00120 3.12612 D4 3.04643 -0.00016 0.00379 -0.00379 -0.00068 3.04576 D5 1.00677 -0.00001 0.00465 -0.00280 0.00158 1.00835 D6 -1.12762 0.00019 0.00300 -0.00152 0.00140 -1.12621 D7 -1.12247 0.00024 0.00331 -0.00290 0.00040 -1.12207 D8 3.12105 0.00040 0.00417 -0.00191 0.00265 3.12371 D9 0.98667 0.00060 0.00252 -0.00064 0.00248 0.98915 D10 -0.63916 -0.00062 -0.01342 -0.00438 -0.01836 -0.65752 D11 1.48021 -0.00029 -0.01460 -0.00501 -0.01942 1.46079 D12 -2.78174 -0.00043 -0.01334 -0.00596 -0.01985 -2.80159 D13 -2.77876 -0.00026 -0.01247 -0.00411 -0.01725 -2.79601 D14 -0.65939 0.00006 -0.01365 -0.00473 -0.01832 -0.67770 D15 1.36185 -0.00007 -0.01239 -0.00568 -0.01875 1.34310 D16 1.47522 -0.00021 -0.01359 -0.00347 -0.01693 1.45829 D17 -2.68860 0.00011 -0.01477 -0.00409 -0.01799 -2.70659 D18 -0.66736 -0.00002 -0.01351 -0.00504 -0.01842 -0.68579 D19 -0.83185 -0.00012 0.00943 0.00514 0.01369 -0.81815 D20 -2.97669 -0.00011 0.00731 0.00627 0.01302 -2.96367 D21 1.27857 -0.00012 0.00694 0.00724 0.01378 1.29235 D22 1.27944 0.00005 0.00936 0.00689 0.01613 1.29557 D23 -0.86541 0.00006 0.00725 0.00803 0.01546 -0.84995 D24 -2.89333 0.00005 0.00688 0.00900 0.01622 -2.87711 D25 -2.96622 0.00001 0.00781 0.00608 0.01333 -2.95289 D26 1.17212 0.00002 0.00569 0.00721 0.01266 1.18478 D27 -0.85580 0.00001 0.00533 0.00819 0.01342 -0.84238 D28 0.36360 -0.00027 -0.00899 -0.00437 -0.01346 0.35015 D29 -2.79255 -0.00012 -0.00381 -0.00955 -0.01318 -2.80573 D30 2.50241 -0.00016 -0.00617 -0.00556 -0.01191 2.49050 D31 -0.65374 -0.00001 -0.00099 -0.01074 -0.01164 -0.66538 D32 -1.75855 -0.00019 -0.00774 -0.00576 -0.01384 -1.77239 D33 1.36848 -0.00004 -0.00256 -0.01094 -0.01356 1.35492 D34 0.16006 0.00035 0.01420 0.00565 0.02027 0.18033 D35 -2.99394 0.00025 0.00996 0.00919 0.01951 -2.97443 D36 -1.97040 0.00006 0.01473 0.00625 0.02069 -1.94971 D37 1.15879 -0.00004 0.01049 0.00979 0.01993 1.17872 D38 2.30181 0.00009 0.01405 0.00600 0.02067 2.32249 D39 -0.85218 -0.00001 0.00981 0.00954 0.01991 -0.83227 D40 -0.02043 0.00004 -0.00310 -0.00126 -0.00398 -0.02441 D41 3.13666 -0.00012 -0.00861 0.00425 -0.00427 3.13239 D42 3.13439 0.00014 0.00145 -0.00504 -0.00317 3.13121 D43 0.00829 -0.00001 -0.00406 0.00047 -0.00346 0.00483 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.038240 0.001800 NO RMS Displacement 0.010769 0.001200 NO Predicted change in Energy=-4.789406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730613 -1.221985 0.226242 2 6 0 0.690057 -1.185879 -0.355219 3 1 0 -1.284839 -2.085306 -0.183804 4 1 0 0.637713 -1.127252 -1.459952 5 1 0 1.222243 -2.124360 -0.117271 6 1 0 -0.674090 -1.380280 1.321280 7 6 0 1.477934 0.018939 0.181547 8 6 0 -1.503032 0.078018 -0.059325 9 6 0 -0.651312 1.311051 0.022746 10 6 0 0.681545 1.288031 0.116768 11 1 0 2.423826 0.129842 -0.383731 12 1 0 -1.952698 0.029283 -1.073863 13 1 0 -1.203925 2.248619 -0.012939 14 1 0 1.267580 2.203742 0.165880 15 1 0 1.772133 -0.162515 1.236905 16 1 0 -2.352804 0.164699 0.646336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535482 0.000000 3 H 1.104820 2.176825 0.000000 4 H 2.173601 1.107525 2.498525 0.000000 5 H 2.178516 1.104802 2.508269 1.771635 0.000000 6 H 1.107864 2.170102 1.770693 3.085467 2.493826 7 C 2.533688 1.536377 3.492026 2.171231 2.179083 8 C 1.538892 2.548457 2.177860 2.827937 3.504419 9 C 2.542434 2.859509 3.461107 3.131342 3.915593 10 C 2.882075 2.518546 3.916173 2.884711 3.462880 11 H 3.485684 2.176669 4.324471 2.434900 2.568312 12 H 2.179320 2.996201 2.389504 2.863017 3.953922 13 H 3.510887 3.937017 4.338047 4.108769 5.002012 14 H 3.966362 3.477731 5.003305 3.759732 4.337592 15 H 2.899595 2.180142 3.880800 3.080692 2.446427 16 H 2.175057 3.476518 2.625301 3.879276 4.313218 6 7 8 9 10 6 H 0.000000 7 C 2.808561 0.000000 8 C 2.172521 2.991266 0.000000 9 C 2.988306 2.495689 1.500845 0.000000 10 C 3.226217 1.499675 2.503501 1.336368 0.000000 11 H 3.845077 1.107497 3.940577 3.319180 2.151150 12 H 3.059153 3.653136 1.110794 2.130514 3.152981 13 H 3.902534 3.493088 2.191604 1.088893 2.120036 14 H 4.236773 2.194962 3.499388 2.121210 1.088291 15 H 2.733876 1.110522 3.530549 3.085234 2.132644 16 H 2.379199 3.861584 1.107963 2.144310 3.278657 11 12 13 14 15 11 H 0.000000 12 H 4.431745 0.000000 13 H 4.217497 2.571318 0.000000 14 H 2.437220 4.078656 2.478372 0.000000 15 H 1.771056 4.387574 4.028970 2.645911 0.000000 16 H 4.886558 1.771301 2.469270 4.182788 4.179826 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 -0.732474 -1.194987 0.271675 2 6 0 0.683798 -1.201724 -0.321480 3 1 0 -1.297975 -2.072257 -0.090583 4 1 0 0.623211 -1.197755 -1.427339 5 1 0 1.209084 -2.132297 -0.040949 6 1 0 -0.668716 -1.299019 1.372799 7 6 0 1.487128 0.020652 0.148535 8 6 0 -1.494981 0.096600 -0.072669 9 6 0 -0.631169 1.323860 -0.058658 10 6 0 0.702121 1.292610 0.026419 11 1 0 2.429484 0.094033 -0.428640 12 1 0 -1.953143 0.001703 -1.080114 13 1 0 -1.175278 2.263806 -0.136985 14 1 0 1.297046 2.203896 0.025350 15 1 0 1.788012 -0.110798 1.209407 16 1 0 -2.338263 0.226613 0.634122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6999231 4.5342949 2.5327815 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 146.3472316985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000709 0.000008 -0.003969 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.600362549980E-02 A.U. after 10 cycles NFock= 9 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 0.000627598 0.000921935 0.001359704 2 6 -0.001076246 0.000338534 -0.000791219 3 1 -0.000078421 -0.000067680 0.000083755 4 1 -0.000135719 -0.000091350 0.000128876 5 1 -0.000060183 -0.000010250 -0.000054797 6 1 0.000052430 0.000014740 -0.000252095 7 6 0.000055169 -0.000461570 0.000191085 8 6 0.001005732 -0.000535699 -0.001406245 9 6 -0.000535206 -0.000442099 0.000486224 10 6 0.000281741 0.000305419 0.000124305 11 1 0.000012406 0.000008847 -0.000045804 12 1 0.000079186 -0.000005914 0.000042082 13 1 -0.000061769 0.000007755 -0.000039630 14 1 0.000000855 0.000052609 0.000094253 15 1 0.000092303 0.000017575 0.000036961 16 1 -0.000259877 -0.000052855 0.000042546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406245 RMS 0.000448860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794103 RMS 0.000202650 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 17 18 DE= -5.53D-05 DEPred=-4.79D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 3.2655D+00 2.7564D-01 Trust test= 1.15D+00 RLast= 9.19D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00377 0.01252 0.01545 0.01872 Eigenvalues --- 0.02912 0.03213 0.03804 0.04336 0.04724 Eigenvalues --- 0.04931 0.05439 0.05753 0.07532 0.08125 Eigenvalues --- 0.08498 0.09267 0.09483 0.09642 0.11893 Eigenvalues --- 0.12209 0.16000 0.16015 0.18843 0.19296 Eigenvalues --- 0.21542 0.24985 0.26624 0.27708 0.27763 Eigenvalues --- 0.28058 0.28566 0.30447 0.31427 0.31620 Eigenvalues --- 0.32475 0.32957 0.34669 0.35424 0.39162 Eigenvalues --- 0.42857 0.64260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.24621390D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.51426 -2.45419 1.12159 -0.37144 0.18978 Iteration 1 RMS(Cart)= 0.04305391 RMS(Int)= 0.00098495 Iteration 2 RMS(Cart)= 0.00122893 RMS(Int)= 0.00019797 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00019796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90164 -0.00077 -0.00248 0.00034 -0.00186 2.89979 R2 2.08781 0.00006 -0.00021 0.00021 -0.00001 2.08780 R3 2.09356 -0.00025 -0.00018 -0.00037 -0.00055 2.09301 R4 2.90808 -0.00079 -0.00503 0.00191 -0.00289 2.90520 R5 2.09292 -0.00013 0.00010 -0.00049 -0.00039 2.09253 R6 2.08777 -0.00003 -0.00016 0.00028 0.00012 2.08789 R7 2.90333 0.00003 -0.00003 0.00084 0.00075 2.90408 R8 2.83398 0.00010 0.00324 -0.00134 0.00163 2.83561 R9 2.09287 0.00003 -0.00034 0.00055 0.00021 2.09308 R10 2.09858 0.00006 0.00117 -0.00050 0.00067 2.09925 R11 2.83619 -0.00042 -0.00047 0.00023 -0.00022 2.83596 R12 2.09910 -0.00007 0.00192 -0.00087 0.00104 2.10014 R13 2.09375 0.00022 -0.00032 -0.00031 -0.00063 2.09312 R14 2.52537 0.00019 0.00187 -0.00095 0.00068 2.52605 R15 2.05771 0.00004 -0.00053 -0.00006 -0.00059 2.05712 R16 2.05657 0.00005 0.00080 -0.00013 0.00067 2.05725 A1 1.91980 -0.00010 0.00445 -0.00047 0.00352 1.92332 A2 1.90758 0.00020 0.00400 -0.00021 0.00367 1.91125 A3 1.95440 -0.00016 -0.01391 -0.00095 -0.01380 1.94060 A4 1.85541 -0.00005 -0.00008 0.00015 0.00030 1.85571 A5 1.91713 -0.00011 0.00292 0.00082 0.00338 1.92051 A6 1.90681 0.00024 0.00322 0.00072 0.00369 1.91050 A7 1.91266 -0.00008 0.00220 -0.00153 0.00067 1.91333 A8 1.92213 -0.00007 0.00252 -0.00049 0.00171 1.92384 A9 1.93972 0.00005 -0.00546 0.00130 -0.00358 1.93614 A10 1.85726 -0.00001 -0.00346 0.00134 -0.00198 1.85529 A11 1.90839 0.00025 0.00234 0.00035 0.00254 1.91092 A12 1.92183 -0.00014 0.00190 -0.00099 0.00075 1.92258 A13 1.95649 -0.00010 0.00277 0.00246 0.00513 1.96162 A14 1.91579 0.00012 0.00209 -0.00173 0.00043 1.91622 A15 1.91743 -0.00004 -0.00105 0.00047 -0.00059 1.91684 A16 1.92492 -0.00005 -0.00054 -0.00134 -0.00198 1.92293 A17 1.89653 0.00010 -0.00222 -0.00034 -0.00240 1.89413 A18 1.84955 -0.00003 -0.00135 0.00038 -0.00099 1.84856 A19 1.98126 0.00017 -0.01249 -0.00091 -0.01278 1.96848 A20 1.91305 0.00002 0.00332 -0.00036 0.00284 1.91589 A21 1.91014 -0.00015 0.00234 0.00163 0.00375 1.91389 A22 1.89201 0.00013 0.00009 0.00034 0.00038 1.89240 A23 1.91362 -0.00018 0.00812 -0.00079 0.00704 1.92066 A24 1.84903 0.00000 -0.00071 0.00014 -0.00046 1.84858 A25 2.16000 0.00000 -0.00536 0.00030 -0.00489 2.15511 A26 2.00159 -0.00005 0.00283 0.00036 0.00314 2.00473 A27 2.12152 0.00005 0.00236 -0.00063 0.00168 2.12320 A28 2.14989 -0.00034 0.00262 0.00069 0.00317 2.15306 A29 2.00881 0.00019 -0.00193 -0.00038 -0.00224 2.00656 A30 2.12440 0.00015 -0.00069 -0.00033 -0.00095 2.12345 D1 1.01490 -0.00011 0.03264 -0.00189 0.03078 1.04568 D2 -1.02251 -0.00001 0.03400 -0.00234 0.03179 -0.99072 D3 3.12612 0.00019 0.03364 -0.00163 0.03209 -3.12498 D4 3.04576 -0.00011 0.03757 -0.00210 0.03531 3.08106 D5 1.00835 -0.00002 0.03893 -0.00255 0.03632 1.04467 D6 -1.12621 0.00018 0.03857 -0.00184 0.03661 -1.08960 D7 -1.12207 0.00021 0.03551 -0.00196 0.03344 -1.08863 D8 3.12371 0.00031 0.03687 -0.00240 0.03445 -3.12503 D9 0.98915 0.00051 0.03650 -0.00169 0.03475 1.02389 D10 -0.65752 -0.00056 -0.08047 -0.00629 -0.08697 -0.74449 D11 1.46079 -0.00027 -0.08634 -0.00673 -0.09310 1.36769 D12 -2.80159 -0.00034 -0.08392 -0.00585 -0.08990 -2.89149 D13 -2.79601 -0.00025 -0.07855 -0.00563 -0.08441 -2.88042 D14 -0.67770 0.00005 -0.08443 -0.00607 -0.09054 -0.76824 D15 1.34310 -0.00002 -0.08201 -0.00518 -0.08734 1.25576 D16 1.45829 -0.00026 -0.08210 -0.00668 -0.08884 1.36945 D17 -2.70659 0.00004 -0.08797 -0.00712 -0.09497 -2.80156 D18 -0.68579 -0.00004 -0.08555 -0.00624 -0.09177 -0.77756 D19 -0.81815 -0.00016 0.02362 0.00902 0.03238 -0.78577 D20 -2.96367 -0.00011 0.02092 0.01027 0.03105 -2.93262 D21 1.29235 -0.00012 0.02194 0.01054 0.03234 1.32469 D22 1.29557 -0.00006 0.02450 0.00817 0.03259 1.32817 D23 -0.84995 -0.00001 0.02180 0.00943 0.03127 -0.81868 D24 -2.87711 -0.00002 0.02283 0.00970 0.03255 -2.84455 D25 -2.95289 -0.00001 0.02288 0.00943 0.03212 -2.92077 D26 1.18478 0.00004 0.02018 0.01068 0.03079 1.21557 D27 -0.84238 0.00003 0.02120 0.01096 0.03208 -0.81030 D28 0.35015 -0.00023 -0.03677 -0.01023 -0.04708 0.30306 D29 -2.80573 -0.00010 -0.03632 -0.01225 -0.04857 -2.85430 D30 2.49050 -0.00018 -0.03255 -0.01169 -0.04436 2.44614 D31 -0.66538 -0.00005 -0.03209 -0.01372 -0.04585 -0.71123 D32 -1.77239 -0.00018 -0.03574 -0.01217 -0.04801 -1.82040 D33 1.35492 -0.00005 -0.03529 -0.01420 -0.04950 1.30542 D34 0.18033 0.00028 0.07225 0.00649 0.07879 0.25912 D35 -2.97443 0.00020 0.06567 0.00853 0.07424 -2.90018 D36 -1.94971 0.00005 0.07609 0.00731 0.08332 -1.86639 D37 1.17872 -0.00003 0.06951 0.00935 0.07877 1.25749 D38 2.32249 0.00007 0.07242 0.00738 0.07986 2.40235 D39 -0.83227 -0.00001 0.06583 0.00942 0.07531 -0.75696 D40 -0.02441 0.00008 -0.01224 0.00230 -0.00988 -0.03430 D41 3.13239 -0.00005 -0.01272 0.00445 -0.00829 3.12410 D42 3.13121 0.00017 -0.00521 0.00012 -0.00504 3.12618 D43 0.00483 0.00003 -0.00569 0.00227 -0.00345 0.00138 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.169208 0.001800 NO RMS Displacement 0.043196 0.001200 NO Predicted change in Energy=-1.742328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730183 -1.212209 0.249388 2 6 0 0.680295 -1.190461 -0.354575 3 1 0 -1.287800 -2.093458 -0.115416 4 1 0 0.611392 -1.143976 -1.458768 5 1 0 1.212391 -2.128988 -0.116312 6 1 0 -0.659878 -1.321726 1.349288 7 6 0 1.479557 0.016828 0.160505 8 6 0 -1.499485 0.075071 -0.089097 9 6 0 -0.656334 1.309007 0.047581 10 6 0 0.676964 1.284521 0.140073 11 1 0 2.402439 0.139259 -0.439578 12 1 0 -1.879197 0.022845 -1.132255 13 1 0 -1.211956 2.245111 0.049408 14 1 0 1.261023 2.199550 0.222242 15 1 0 1.816304 -0.170971 1.202321 16 1 0 -2.395813 0.154245 0.556795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534500 0.000000 3 H 1.104816 2.178531 0.000000 4 H 2.173080 1.107317 2.512576 0.000000 5 H 2.178947 1.104866 2.500443 1.770208 0.000000 6 H 1.107573 2.171737 1.770654 3.087540 2.510985 7 C 2.530095 1.536774 3.491089 2.173298 2.180031 8 C 1.537363 2.534460 2.178996 2.796046 3.494694 9 C 2.530358 2.862804 3.464403 3.145369 3.916479 10 C 2.868043 2.523930 3.916161 2.908297 3.464745 11 H 3.480583 2.177421 4.325271 2.427610 2.581794 12 H 2.180488 2.937328 2.421250 2.769678 3.901338 13 H 3.496449 3.942964 4.342361 4.133413 5.003764 14 H 3.950409 3.487425 5.004041 3.798286 4.342030 15 H 2.911504 2.180322 3.881733 3.078953 2.436665 16 H 2.176239 3.478687 2.594558 3.845927 4.322656 6 7 8 9 10 6 H 0.000000 7 C 2.789644 0.000000 8 C 2.173691 2.990047 0.000000 9 C 2.935169 2.498902 1.500728 0.000000 10 C 3.168891 1.500539 2.500444 1.336727 0.000000 11 H 3.835662 1.107610 3.918159 3.310850 2.150554 12 H 3.074519 3.598957 1.111345 2.131107 3.121635 13 H 3.836249 3.495973 2.193383 1.088581 2.121079 14 H 4.166470 2.194502 3.497248 2.121280 1.088647 15 H 2.734468 1.110877 3.566897 3.104465 2.131882 16 H 2.412469 3.898002 1.107632 2.149084 3.300476 11 12 13 14 15 11 H 0.000000 12 H 4.338866 0.000000 13 H 4.211600 2.603844 0.000000 14 H 2.446556 4.053848 2.479430 0.000000 15 H 1.770771 4.375447 4.041908 2.624549 0.000000 16 H 4.900633 1.771171 2.455744 4.203289 4.273686 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 -0.706031 -1.195931 0.301285 2 6 0 0.699514 -1.194180 -0.314451 3 1 0 -1.256763 -2.102448 -0.007812 4 1 0 0.621753 -1.211902 -1.418892 5 1 0 1.243587 -2.111871 -0.027125 6 1 0 -0.626214 -1.241365 1.405044 7 6 0 1.489457 0.048973 0.123997 8 6 0 -1.491847 0.061686 -0.104152 9 6 0 -0.661174 1.310169 -0.045358 10 6 0 0.672974 1.304953 0.037475 11 1 0 2.406382 0.146368 -0.489650 12 1 0 -1.878852 -0.054318 -1.139457 13 1 0 -1.226928 2.238982 -0.092665 14 1 0 1.247638 2.229237 0.062257 15 1 0 1.836105 -0.075164 1.172078 16 1 0 -2.384069 0.168460 0.543449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7085045 4.5406795 2.5416112 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 146.4196750158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.002693 -0.000551 -0.009914 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.616894231254E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 0.000023277 0.000133602 0.000593206 2 6 -0.000111306 0.000004185 -0.000461740 3 1 -0.000038153 0.000005896 0.000031183 4 1 -0.000059215 0.000011853 0.000080000 5 1 0.000022303 0.000083474 0.000037762 6 1 -0.000028559 0.000019638 -0.000179062 7 6 0.000043599 -0.000100264 0.000270806 8 6 0.000157774 -0.000160675 -0.000729778 9 6 -0.000218030 -0.000113902 0.000076392 10 6 0.000267990 0.000242035 0.000015264 11 1 -0.000044304 -0.000013030 -0.000100284 12 1 0.000082374 -0.000071277 0.000288522 13 1 0.000001841 0.000025199 -0.000093787 14 1 -0.000052001 -0.000069381 0.000181213 15 1 0.000025982 -0.000028343 -0.000105134 16 1 -0.000073570 0.000030991 0.000095436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729778 RMS 0.000188261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295615 RMS 0.000079829 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 16 17 18 19 DE= -1.65D-04 DEPred=-1.74D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 3.2655D+00 1.1357D+00 Trust test= 9.49D-01 RLast= 3.79D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00369 0.01245 0.01551 0.01869 Eigenvalues --- 0.02927 0.03245 0.03799 0.04420 0.04709 Eigenvalues --- 0.04961 0.05447 0.05736 0.07486 0.08039 Eigenvalues --- 0.08421 0.09300 0.09421 0.09546 0.11865 Eigenvalues --- 0.12144 0.16002 0.16013 0.18680 0.19161 Eigenvalues --- 0.21516 0.25021 0.26494 0.27721 0.27768 Eigenvalues --- 0.28041 0.28538 0.30465 0.31430 0.31612 Eigenvalues --- 0.32420 0.32969 0.34658 0.35423 0.39273 Eigenvalues --- 0.42977 0.64269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.62010171D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61092 -1.02557 0.40212 -0.56290 0.57543 Iteration 1 RMS(Cart)= 0.00918534 RMS(Int)= 0.00020257 Iteration 2 RMS(Cart)= 0.00005311 RMS(Int)= 0.00019847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89979 0.00003 -0.00035 0.00073 0.00038 2.90017 R2 2.08780 0.00000 0.00046 -0.00053 -0.00007 2.08773 R3 2.09301 -0.00018 -0.00096 0.00019 -0.00077 2.09224 R4 2.90520 -0.00017 -0.00030 -0.00059 -0.00071 2.90449 R5 2.09253 -0.00008 -0.00069 0.00039 -0.00031 2.09222 R6 2.08789 -0.00005 -0.00002 -0.00011 -0.00013 2.08777 R7 2.90408 0.00003 0.00014 0.00013 0.00020 2.90428 R8 2.83561 0.00003 0.00020 0.00044 0.00047 2.83608 R9 2.09308 0.00002 0.00010 0.00015 0.00025 2.09333 R10 2.09925 -0.00009 0.00002 -0.00036 -0.00033 2.09892 R11 2.83596 -0.00001 0.00039 -0.00024 0.00025 2.83622 R12 2.10014 -0.00030 -0.00063 -0.00055 -0.00118 2.09896 R13 2.09312 0.00012 0.00061 -0.00048 0.00013 2.09325 R14 2.52605 0.00017 -0.00001 0.00057 0.00051 2.52656 R15 2.05712 0.00002 0.00005 -0.00008 -0.00004 2.05708 R16 2.05725 -0.00007 0.00005 -0.00021 -0.00016 2.05709 A1 1.92332 0.00003 0.00096 0.00029 0.00104 1.92435 A2 1.91125 0.00008 0.00128 0.00041 0.00147 1.91272 A3 1.94060 -0.00012 -0.00443 -0.00012 -0.00380 1.93681 A4 1.85571 -0.00003 -0.00084 0.00083 0.00011 1.85582 A5 1.92051 -0.00004 0.00144 -0.00067 0.00043 1.92095 A6 1.91050 0.00008 0.00176 -0.00069 0.00095 1.91145 A7 1.91333 -0.00003 -0.00002 0.00002 -0.00009 1.91324 A8 1.92384 0.00002 0.00098 -0.00012 0.00075 1.92459 A9 1.93614 0.00000 -0.00127 -0.00014 -0.00108 1.93506 A10 1.85529 0.00003 -0.00054 0.00102 0.00053 1.85582 A11 1.91092 0.00010 0.00097 -0.00007 0.00090 1.91182 A12 1.92258 -0.00011 -0.00007 -0.00067 -0.00093 1.92165 A13 1.96162 0.00002 0.00070 0.00006 0.00106 1.96268 A14 1.91622 0.00000 -0.00026 -0.00065 -0.00102 1.91520 A15 1.91684 -0.00008 0.00032 -0.00046 -0.00021 1.91663 A16 1.92293 -0.00005 -0.00088 -0.00005 -0.00102 1.92191 A17 1.89413 0.00008 0.00007 0.00087 0.00085 1.89498 A18 1.84856 0.00002 0.00001 0.00027 0.00032 1.84888 A19 1.96848 0.00004 -0.00381 -0.00007 -0.00295 1.96553 A20 1.91589 -0.00005 0.00112 -0.00053 0.00045 1.91634 A21 1.91389 -0.00002 0.00145 -0.00061 0.00047 1.91437 A22 1.89240 0.00011 0.00130 0.00104 0.00206 1.89446 A23 1.92066 -0.00010 0.00102 -0.00071 0.00002 1.92068 A24 1.84858 0.00001 -0.00092 0.00095 0.00016 1.84873 A25 2.15511 0.00003 -0.00126 -0.00012 -0.00074 2.15437 A26 2.00473 -0.00001 0.00103 -0.00005 0.00067 2.00540 A27 2.12320 -0.00002 0.00021 0.00021 0.00010 2.12331 A28 2.15306 -0.00014 -0.00042 0.00021 0.00016 2.15322 A29 2.00656 0.00007 0.00005 -0.00013 -0.00026 2.00630 A30 2.12345 0.00007 0.00037 -0.00008 0.00010 2.12355 D1 1.04568 -0.00003 0.00678 0.00027 0.00708 1.05276 D2 -0.99072 -0.00005 0.00688 -0.00092 0.00605 -0.98467 D3 -3.12498 0.00007 0.00716 0.00010 0.00745 -3.11754 D4 3.08106 0.00000 0.00709 0.00168 0.00869 3.08975 D5 1.04467 -0.00003 0.00719 0.00050 0.00765 1.05232 D6 -1.08960 0.00010 0.00747 0.00152 0.00905 -1.08055 D7 -1.08863 0.00008 0.00731 0.00101 0.00839 -1.08023 D8 -3.12503 0.00006 0.00741 -0.00018 0.00736 -3.11767 D9 1.02389 0.00018 0.00769 0.00085 0.00876 1.03265 D10 -0.74449 -0.00017 -0.01625 -0.00107 -0.01736 -0.76185 D11 1.36769 -0.00004 -0.01630 -0.00016 -0.01639 1.35130 D12 -2.89149 -0.00006 -0.01594 0.00034 -0.01568 -2.90717 D13 -2.88042 -0.00010 -0.01546 -0.00088 -0.01640 -2.89682 D14 -0.76824 0.00004 -0.01552 0.00003 -0.01544 -0.78368 D15 1.25576 0.00001 -0.01515 0.00053 -0.01472 1.24104 D16 1.36945 -0.00009 -0.01630 -0.00109 -0.01734 1.35211 D17 -2.80156 0.00005 -0.01636 -0.00018 -0.01638 -2.81794 D18 -0.77756 0.00002 -0.01599 0.00032 -0.01566 -0.79322 D19 -0.78577 -0.00008 0.00524 0.00163 0.00680 -0.77897 D20 -2.93262 -0.00003 0.00605 0.00213 0.00812 -2.92450 D21 1.32469 -0.00002 0.00601 0.00244 0.00844 1.33313 D22 1.32817 -0.00005 0.00504 0.00152 0.00659 1.33475 D23 -0.81868 0.00000 0.00585 0.00202 0.00790 -0.81078 D24 -2.84455 0.00001 0.00581 0.00233 0.00822 -2.83633 D25 -2.92077 -0.00003 0.00492 0.00233 0.00722 -2.91355 D26 1.21557 0.00002 0.00573 0.00283 0.00853 1.22410 D27 -0.81030 0.00003 0.00569 0.00315 0.00885 -0.80145 D28 0.30306 -0.00010 -0.01064 -0.00387 -0.01449 0.28858 D29 -2.85430 -0.00006 -0.01063 -0.00407 -0.01464 -2.86894 D30 2.44614 -0.00012 -0.01111 -0.00471 -0.01580 2.43034 D31 -0.71123 -0.00008 -0.01110 -0.00491 -0.01595 -0.72718 D32 -1.82040 -0.00007 -0.01154 -0.00392 -0.01549 -1.83589 D33 1.30542 -0.00004 -0.01152 -0.00413 -0.01565 1.28977 D34 0.25912 0.00006 0.01242 -0.00124 0.01130 0.27043 D35 -2.90018 0.00005 0.01140 0.00184 0.01334 -2.88685 D36 -1.86639 0.00002 0.01250 -0.00126 0.01122 -1.85517 D37 1.25749 0.00001 0.01148 0.00182 0.01325 1.27075 D38 2.40235 -0.00001 0.01231 -0.00260 0.00986 2.41221 D39 -0.75696 -0.00002 0.01129 0.00048 0.01190 -0.74506 D40 -0.03430 0.00012 0.00143 0.00396 0.00548 -0.02882 D41 3.12410 0.00007 0.00142 0.00418 0.00565 3.12974 D42 3.12618 0.00012 0.00252 0.00068 0.00331 3.12948 D43 0.00138 0.00008 0.00250 0.00090 0.00348 0.00486 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.035180 0.001800 NO RMS Displacement 0.009193 0.001200 NO Predicted change in Energy=-1.166301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730194 -1.209983 0.254553 2 6 0 0.678196 -1.191045 -0.354865 3 1 0 -1.288679 -2.094679 -0.100329 4 1 0 0.605079 -1.146334 -1.458698 5 1 0 1.211014 -2.129075 -0.116572 6 1 0 -0.657272 -1.308648 1.354898 7 6 0 1.479869 0.016361 0.156502 8 6 0 -1.498588 0.074138 -0.096073 9 6 0 -0.657127 1.308332 0.049854 10 6 0 0.676127 1.283746 0.146755 11 1 0 2.396519 0.141821 -0.452681 12 1 0 -1.865955 0.018791 -1.142820 13 1 0 -1.213274 2.244077 0.056651 14 1 0 1.259289 2.198098 0.240858 15 1 0 1.827100 -0.174402 1.194141 16 1 0 -2.402385 0.153450 0.539427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534702 0.000000 3 H 1.104778 2.179436 0.000000 4 H 2.173070 1.107155 2.516117 0.000000 5 H 2.179622 1.104798 2.499982 1.770378 0.000000 6 H 1.107164 2.172693 1.770369 3.088074 2.515714 7 C 2.529409 1.536881 3.491032 2.173934 2.179391 8 C 1.536988 2.531017 2.178955 2.787779 3.492350 9 C 2.527676 2.862475 3.464375 3.145516 3.915790 10 C 2.864968 2.525117 3.916027 2.913385 3.464504 11 H 3.479064 2.176863 4.325132 2.425009 2.583672 12 H 2.180021 2.925283 2.426271 2.750146 3.890276 13 H 3.493288 3.942977 4.342250 4.134922 5.003163 14 H 3.946295 3.489820 5.003647 3.808111 4.342178 15 H 2.914619 2.180129 3.882164 3.078237 2.432751 16 H 2.176310 3.478132 2.589153 3.837549 4.323992 6 7 8 9 10 6 H 0.000000 7 C 2.785529 0.000000 8 C 2.173759 2.989705 0.000000 9 C 2.924333 2.499462 1.500862 0.000000 10 C 3.155641 1.500787 2.500300 1.336996 0.000000 11 H 3.833646 1.107742 3.911982 3.307270 2.150131 12 H 3.075973 3.589259 1.110721 2.132288 3.118540 13 H 3.823146 3.496528 2.193938 1.088562 2.121366 14 H 4.148682 2.194482 3.497229 2.121512 1.088565 15 H 2.735775 1.110700 3.575839 3.111154 2.132593 16 H 2.418294 3.903501 1.107700 2.149270 3.302877 11 12 13 14 15 11 H 0.000000 12 H 4.319735 0.000000 13 H 4.208266 2.610866 0.000000 14 H 2.450013 4.053528 2.479842 0.000000 15 H 1.770948 4.374628 4.048062 2.619144 0.000000 16 H 4.900397 1.770832 2.453116 4.204472 4.292399 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 -0.704293 -1.193559 0.308329 2 6 0 0.698686 -1.194439 -0.313734 3 1 0 -1.255067 -2.103975 0.011131 4 1 0 0.615920 -1.215707 -1.417586 5 1 0 1.244639 -2.110628 -0.025441 6 1 0 -0.621105 -1.226357 1.411876 7 6 0 1.490054 0.050113 0.118506 8 6 0 -1.490866 0.058775 -0.110353 9 6 0 -0.663054 1.308983 -0.044838 10 6 0 0.671153 1.305428 0.041400 11 1 0 2.400072 0.149943 -0.505187 12 1 0 -1.866182 -0.062377 -1.148699 13 1 0 -1.230283 2.237069 -0.088132 14 1 0 1.244091 2.230358 0.076315 15 1 0 1.848105 -0.075169 1.162421 16 1 0 -2.390266 0.165045 0.527446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108015 4.5412346 2.5440651 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 146.4373676666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000592 -0.000271 -0.000481 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618272545228E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 0.000090978 -0.000069295 0.000150218 2 6 -0.000103933 -0.000095586 -0.000109487 3 1 0.000012991 -0.000018450 0.000010350 4 1 -0.000021374 0.000006642 0.000047994 5 1 -0.000024331 0.000016976 0.000004147 6 1 0.000022833 -0.000005227 -0.000038990 7 6 0.000041739 0.000031661 0.000122817 8 6 0.000046615 0.000077397 -0.000295893 9 6 0.000029887 -0.000028338 0.000116343 10 6 -0.000022335 0.000059023 -0.000025657 11 1 -0.000019648 0.000030292 -0.000039196 12 1 0.000011624 -0.000002456 0.000054678 13 1 0.000017147 -0.000005809 -0.000073087 14 1 -0.000034876 -0.000046699 0.000069125 15 1 0.000016781 0.000014518 -0.000061473 16 1 -0.000064099 0.000035350 0.000068110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295893 RMS 0.000070925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120419 RMS 0.000033148 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 Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -1.38D-05 DEPred=-1.17D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 3.2655D+00 2.2969D-01 Trust test= 1.18D+00 RLast= 7.66D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00442 0.00952 0.01535 0.01758 Eigenvalues --- 0.02920 0.03251 0.03793 0.04454 0.04728 Eigenvalues --- 0.04976 0.05452 0.05749 0.07445 0.08030 Eigenvalues --- 0.08417 0.09324 0.09368 0.09530 0.11507 Eigenvalues --- 0.12131 0.15999 0.16012 0.18600 0.19121 Eigenvalues --- 0.21488 0.24751 0.27072 0.27744 0.27792 Eigenvalues --- 0.27958 0.28533 0.30430 0.31127 0.31562 Eigenvalues --- 0.32018 0.32942 0.34654 0.35392 0.39250 Eigenvalues --- 0.43273 0.64331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.14189144D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25008 0.02704 -0.69416 -0.14391 0.56095 Iteration 1 RMS(Cart)= 0.00355326 RMS(Int)= 0.00010519 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00010497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90017 -0.00007 -0.00018 0.00002 -0.00015 2.90002 R2 2.08773 0.00000 0.00019 -0.00017 0.00001 2.08774 R3 2.09224 -0.00004 -0.00038 0.00008 -0.00029 2.09195 R4 2.90449 0.00012 -0.00006 0.00043 0.00047 2.90496 R5 2.09222 -0.00005 -0.00018 -0.00004 -0.00022 2.09200 R6 2.08777 -0.00003 0.00013 -0.00018 -0.00006 2.08771 R7 2.90428 0.00010 0.00024 0.00022 0.00042 2.90471 R8 2.83608 -0.00002 0.00007 0.00004 0.00002 2.83609 R9 2.09333 0.00001 0.00019 -0.00004 0.00014 2.09347 R10 2.09892 -0.00005 -0.00021 -0.00007 -0.00028 2.09864 R11 2.83622 -0.00003 -0.00017 0.00012 0.00001 2.83623 R12 2.09896 -0.00006 -0.00046 0.00005 -0.00041 2.09855 R13 2.09325 0.00009 0.00018 0.00015 0.00032 2.09357 R14 2.52656 -0.00008 0.00000 -0.00005 -0.00008 2.52648 R15 2.05708 -0.00001 -0.00006 -0.00005 -0.00011 2.05698 R16 2.05709 -0.00005 -0.00014 -0.00004 -0.00018 2.05691 A1 1.92435 -0.00001 -0.00005 0.00019 0.00000 1.92436 A2 1.91272 0.00002 0.00075 -0.00049 0.00015 1.91288 A3 1.93681 -0.00006 -0.00154 0.00024 -0.00089 1.93592 A4 1.85582 -0.00001 -0.00026 0.00025 0.00006 1.85588 A5 1.92095 0.00002 0.00030 0.00020 0.00032 1.92127 A6 1.91145 0.00004 0.00087 -0.00040 0.00039 1.91184 A7 1.91324 -0.00001 -0.00022 -0.00005 -0.00032 1.91292 A8 1.92459 0.00000 0.00013 -0.00009 -0.00002 1.92457 A9 1.93506 -0.00001 -0.00008 0.00018 0.00028 1.93534 A10 1.85582 0.00001 0.00005 0.00014 0.00022 1.85604 A11 1.91182 0.00002 0.00049 -0.00037 0.00011 1.91193 A12 1.92165 0.00000 -0.00036 0.00019 -0.00027 1.92138 A13 1.96268 0.00000 0.00050 0.00017 0.00080 1.96348 A14 1.91520 0.00003 -0.00032 -0.00018 -0.00054 1.91466 A15 1.91663 -0.00001 0.00010 0.00011 0.00018 1.91681 A16 1.92191 -0.00004 -0.00051 -0.00050 -0.00106 1.92086 A17 1.89498 0.00002 0.00013 0.00036 0.00046 1.89544 A18 1.84888 0.00000 0.00008 0.00003 0.00013 1.84901 A19 1.96553 0.00000 -0.00114 -0.00024 -0.00089 1.96464 A20 1.91634 0.00000 0.00049 -0.00012 0.00029 1.91663 A21 1.91437 0.00001 0.00048 -0.00012 0.00016 1.91453 A22 1.89446 0.00003 0.00106 -0.00004 0.00088 1.89534 A23 1.92068 -0.00005 -0.00056 0.00022 -0.00050 1.92018 A24 1.84873 0.00000 -0.00027 0.00034 0.00013 1.84886 A25 2.15437 0.00002 -0.00051 -0.00006 -0.00024 2.15413 A26 2.00540 -0.00001 0.00040 0.00004 0.00028 2.00568 A27 2.12331 -0.00002 0.00011 0.00001 -0.00004 2.12326 A28 2.15322 0.00000 -0.00013 0.00029 0.00035 2.15356 A29 2.00630 0.00000 0.00001 -0.00017 -0.00026 2.00605 A30 2.12355 0.00000 0.00013 -0.00013 -0.00009 2.12346 D1 1.05276 0.00000 0.00032 0.00034 0.00067 1.05344 D2 -0.98467 0.00000 0.00031 0.00025 0.00061 -0.98406 D3 -3.11754 0.00001 0.00073 -0.00004 0.00078 -3.11676 D4 3.08975 -0.00001 0.00043 0.00046 0.00084 3.09059 D5 1.05232 0.00000 0.00043 0.00037 0.00078 1.05310 D6 -1.08055 0.00001 0.00085 0.00008 0.00094 -1.07960 D7 -1.08023 0.00002 0.00103 -0.00020 0.00086 -1.07937 D8 -3.11767 0.00002 0.00103 -0.00029 0.00080 -3.11687 D9 1.03265 0.00003 0.00144 -0.00059 0.00096 1.03362 D10 -0.76185 -0.00006 -0.00460 -0.00051 -0.00515 -0.76699 D11 1.35130 -0.00002 -0.00364 -0.00080 -0.00442 1.34688 D12 -2.90717 -0.00001 -0.00341 -0.00054 -0.00400 -2.91117 D13 -2.89682 -0.00003 -0.00369 -0.00104 -0.00478 -2.90160 D14 -0.78368 0.00001 -0.00273 -0.00134 -0.00404 -0.78773 D15 1.24104 0.00002 -0.00251 -0.00107 -0.00363 1.23741 D16 1.35211 -0.00005 -0.00406 -0.00123 -0.00527 1.34684 D17 -2.81794 -0.00001 -0.00310 -0.00152 -0.00454 -2.82247 D18 -0.79322 0.00000 -0.00288 -0.00125 -0.00412 -0.79734 D19 -0.77897 -0.00002 0.00346 0.00134 0.00475 -0.77422 D20 -2.92450 0.00001 0.00399 0.00200 0.00595 -2.91855 D21 1.33313 0.00000 0.00402 0.00200 0.00600 1.33913 D22 1.33475 -0.00003 0.00345 0.00115 0.00460 1.33936 D23 -0.81078 0.00000 0.00398 0.00180 0.00580 -0.80498 D24 -2.83633 -0.00001 0.00401 0.00180 0.00585 -2.83048 D25 -2.91355 -0.00001 0.00359 0.00121 0.00478 -2.90877 D26 1.22410 0.00002 0.00412 0.00186 0.00597 1.23008 D27 -0.80145 0.00001 0.00415 0.00187 0.00602 -0.79543 D28 0.28858 -0.00004 -0.00608 -0.00093 -0.00701 0.28157 D29 -2.86894 -0.00003 -0.00538 -0.00165 -0.00700 -2.87594 D30 2.43034 -0.00004 -0.00651 -0.00141 -0.00792 2.42242 D31 -0.72718 -0.00002 -0.00581 -0.00212 -0.00790 -0.73509 D32 -1.83589 -0.00004 -0.00661 -0.00144 -0.00808 -1.84397 D33 1.28977 -0.00003 -0.00591 -0.00215 -0.00807 1.28171 D34 0.27043 0.00002 0.00262 0.00090 0.00359 0.27401 D35 -2.88685 0.00000 0.00329 0.00013 0.00347 -2.88337 D36 -1.85517 0.00000 0.00197 0.00123 0.00318 -1.85198 D37 1.27075 -0.00002 0.00263 0.00046 0.00307 1.27382 D38 2.41221 0.00001 0.00199 0.00073 0.00280 2.41502 D39 -0.74506 -0.00002 0.00266 -0.00004 0.00269 -0.74237 D40 -0.02882 0.00002 0.00295 -0.00024 0.00276 -0.02606 D41 3.12974 0.00001 0.00221 0.00052 0.00275 3.13249 D42 3.12948 0.00005 0.00224 0.00058 0.00287 3.13236 D43 0.00486 0.00004 0.00150 0.00133 0.00286 0.00772 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.015290 0.001800 NO RMS Displacement 0.003554 0.001200 NO Predicted change in Energy=-1.707744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730480 -1.209493 0.255831 2 6 0 0.677617 -1.191758 -0.354100 3 1 0 -1.288923 -2.095164 -0.096704 4 1 0 0.603753 -1.149044 -1.457846 5 1 0 1.210444 -2.129348 -0.114245 6 1 0 -0.657323 -1.305283 1.356259 7 6 0 1.480064 0.016484 0.154740 8 6 0 -1.498393 0.074163 -0.098618 9 6 0 -0.657424 1.308266 0.050922 10 6 0 0.675647 1.283478 0.149699 11 1 0 2.393237 0.143775 -0.459405 12 1 0 -1.861892 0.018182 -1.146449 13 1 0 -1.213497 2.243983 0.058635 14 1 0 1.258355 2.197463 0.248949 15 1 0 1.833081 -0.174863 1.190160 16 1 0 -2.404549 0.153805 0.533773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534623 0.000000 3 H 1.104786 2.179375 0.000000 4 H 2.172676 1.107039 2.515964 0.000000 5 H 2.179512 1.104767 2.499662 1.770405 0.000000 6 H 1.107010 2.172621 1.770292 3.087703 2.515953 7 C 2.529772 1.537104 3.491357 2.174123 2.179368 8 C 1.537237 2.530385 2.179417 2.786172 3.491920 9 C 2.527140 2.862953 3.464667 3.147272 3.915789 10 C 2.864152 2.525988 3.916053 2.916596 3.464543 11 H 3.478577 2.176715 4.324661 2.422914 2.585580 12 H 2.180291 2.922478 2.428269 2.745686 3.888004 13 H 3.492662 3.943473 4.342581 4.136997 5.003139 14 H 3.944979 3.491095 5.003473 3.813235 4.342293 15 H 2.918095 2.180347 3.884647 3.077696 2.430877 16 H 2.176773 3.478305 2.588433 3.835863 4.324452 6 7 8 9 10 6 H 0.000000 7 C 2.785523 0.000000 8 C 2.174152 2.989770 0.000000 9 C 2.921394 2.499667 1.500867 0.000000 10 C 3.151870 1.500795 2.500111 1.336956 0.000000 11 H 3.834360 1.107818 3.908938 3.304997 2.149429 12 H 3.076702 3.586330 1.110502 2.132781 3.117704 13 H 3.819744 3.496606 2.194086 1.088505 2.121256 14 H 4.143089 2.194242 3.496980 2.121343 1.088470 15 H 2.739991 1.110553 3.580737 3.114506 2.132832 16 H 2.420376 3.905476 1.107871 2.149039 3.303223 11 12 13 14 15 11 H 0.000000 12 H 4.312066 0.000000 13 H 4.205682 2.612820 0.000000 14 H 2.450991 4.053682 2.479604 0.000000 15 H 1.770980 4.376052 4.051271 2.616127 0.000000 16 H 4.899515 1.770880 2.452183 4.204108 4.300741 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 -0.702861 -1.193635 0.310385 2 6 0 0.699607 -1.194415 -0.312632 3 1 0 -1.252551 -2.105743 0.016356 4 1 0 0.615742 -1.218467 -1.416227 5 1 0 1.246807 -2.109221 -0.022438 6 1 0 -0.619030 -1.222766 1.413831 7 6 0 1.490347 0.052070 0.115964 8 6 0 -1.490671 0.056787 -0.112577 9 6 0 -0.664831 1.308169 -0.044528 10 6 0 0.669248 1.306213 0.043107 11 1 0 2.396469 0.154117 -0.513156 12 1 0 -1.862353 -0.066118 -1.151789 13 1 0 -1.233131 2.235558 -0.087274 14 1 0 1.240658 2.231802 0.082400 15 1 0 1.854710 -0.072765 1.157590 16 1 0 -2.392355 0.162465 0.522386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7104396 4.5412955 2.5441933 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 146.4373782959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000231 -0.000113 -0.000598 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618469967020E-02 A.U. after 9 cycles NFock= 8 Conv=0.84D-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 -0.000003756 0.000037264 0.000020087 2 6 -0.000030511 -0.000007700 -0.000012874 3 1 -0.000003052 0.000012534 0.000009990 4 1 0.000008608 0.000010807 -0.000006225 5 1 -0.000010233 0.000002741 -0.000007310 6 1 0.000001441 0.000014569 0.000018814 7 6 0.000011251 -0.000013458 0.000031192 8 6 0.000039579 -0.000009721 -0.000053658 9 6 0.000000919 -0.000044213 0.000037934 10 6 -0.000021084 -0.000014538 -0.000011663 11 1 0.000010769 0.000008552 -0.000013043 12 1 0.000010639 0.000001253 -0.000002919 13 1 -0.000011433 0.000004835 -0.000016416 14 1 0.000006764 0.000006789 0.000016422 15 1 -0.000000721 0.000003422 -0.000023265 16 1 -0.000009179 -0.000013136 0.000012932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053658 RMS 0.000018509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053266 RMS 0.000011090 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -1.97D-06 DEPred=-1.71D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 3.2655D+00 9.0749D-02 Trust test= 1.16D+00 RLast= 3.02D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00113 0.00386 0.00769 0.01531 0.01709 Eigenvalues --- 0.02928 0.03272 0.03802 0.04543 0.04719 Eigenvalues --- 0.04974 0.05457 0.05741 0.07491 0.08026 Eigenvalues --- 0.08509 0.09356 0.09396 0.09535 0.11469 Eigenvalues --- 0.12125 0.15995 0.16018 0.18656 0.19171 Eigenvalues --- 0.21494 0.24440 0.27061 0.27751 0.27933 Eigenvalues --- 0.28059 0.28725 0.30308 0.30971 0.31539 Eigenvalues --- 0.32021 0.32948 0.34686 0.35390 0.39244 Eigenvalues --- 0.42493 0.64377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.34767305D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09781 -0.02962 -0.02209 -0.03913 -0.00698 Iteration 1 RMS(Cart)= 0.00313889 RMS(Int)= 0.00002364 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00002315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90002 -0.00001 -0.00008 0.00010 0.00002 2.90003 R2 2.08774 -0.00001 0.00000 -0.00007 -0.00008 2.08767 R3 2.09195 0.00002 -0.00011 0.00012 0.00001 2.09196 R4 2.90496 -0.00005 -0.00015 -0.00008 -0.00024 2.90472 R5 2.09200 0.00001 -0.00006 0.00006 0.00000 2.09200 R6 2.08771 -0.00001 -0.00001 -0.00003 -0.00004 2.08767 R7 2.90471 0.00000 0.00009 0.00002 0.00011 2.90481 R8 2.83609 -0.00001 0.00012 -0.00002 0.00011 2.83620 R9 2.09347 0.00002 0.00004 0.00006 0.00010 2.09358 R10 2.09864 -0.00002 -0.00002 -0.00007 -0.00009 2.09855 R11 2.83623 -0.00004 0.00001 -0.00008 -0.00008 2.83615 R12 2.09855 0.00000 -0.00006 0.00001 -0.00005 2.09849 R13 2.09357 0.00001 0.00001 -0.00001 0.00000 2.09357 R14 2.52648 -0.00001 0.00006 -0.00004 0.00003 2.52651 R15 2.05698 0.00001 -0.00004 0.00003 -0.00001 2.05696 R16 2.05691 0.00001 0.00000 0.00004 0.00005 2.05696 A1 1.92436 0.00000 0.00023 0.00009 0.00035 1.92471 A2 1.91288 0.00001 0.00029 -0.00006 0.00026 1.91313 A3 1.93592 0.00000 -0.00099 0.00011 -0.00097 1.93495 A4 1.85588 0.00000 0.00002 0.00008 0.00009 1.85597 A5 1.92127 -0.00001 0.00022 -0.00001 0.00024 1.92151 A6 1.91184 0.00000 0.00028 -0.00021 0.00009 1.91193 A7 1.91292 0.00000 0.00000 0.00007 0.00008 1.91300 A8 1.92457 0.00000 0.00013 -0.00002 0.00012 1.92469 A9 1.93534 0.00000 -0.00020 0.00003 -0.00022 1.93512 A10 1.85604 0.00000 -0.00005 0.00003 -0.00003 1.85601 A11 1.91193 0.00000 0.00019 -0.00021 -0.00001 1.91192 A12 1.92138 0.00000 -0.00006 0.00010 0.00006 1.92144 A13 1.96348 -0.00002 0.00040 -0.00004 0.00032 1.96380 A14 1.91466 0.00001 -0.00010 0.00002 -0.00007 1.91459 A15 1.91681 0.00000 -0.00003 0.00002 0.00000 1.91681 A16 1.92086 0.00000 -0.00027 -0.00005 -0.00031 1.92055 A17 1.89544 0.00001 -0.00001 0.00005 0.00004 1.89548 A18 1.84901 0.00000 -0.00002 0.00001 -0.00001 1.84901 A19 1.96464 0.00000 -0.00089 -0.00010 -0.00109 1.96355 A20 1.91663 0.00000 0.00020 0.00000 0.00022 1.91685 A21 1.91453 -0.00001 0.00022 -0.00009 0.00017 1.91470 A22 1.89534 0.00000 0.00024 -0.00004 0.00023 1.89557 A23 1.92018 0.00000 0.00029 0.00010 0.00042 1.92060 A24 1.84886 0.00001 0.00000 0.00014 0.00012 1.84898 A25 2.15413 0.00001 -0.00031 0.00003 -0.00035 2.15378 A26 2.00568 -0.00001 0.00022 -0.00006 0.00020 2.00587 A27 2.12326 0.00001 0.00008 0.00003 0.00015 2.12342 A28 2.15356 0.00000 0.00020 0.00010 0.00026 2.15382 A29 2.00605 0.00000 -0.00015 -0.00008 -0.00021 2.00584 A30 2.12346 0.00000 -0.00005 -0.00003 -0.00006 2.12341 D1 1.05344 0.00000 0.00196 0.00020 0.00216 1.05560 D2 -0.98406 0.00000 0.00195 0.00014 0.00207 -0.98198 D3 -3.11676 0.00000 0.00207 0.00001 0.00206 -3.11470 D4 3.09059 0.00001 0.00230 0.00032 0.00263 3.09322 D5 1.05310 0.00001 0.00228 0.00025 0.00254 1.05563 D6 -1.07960 0.00001 0.00241 0.00012 0.00252 -1.07708 D7 -1.07937 0.00002 0.00220 0.00008 0.00228 -1.07709 D8 -3.11687 0.00002 0.00219 0.00002 0.00219 -3.11468 D9 1.03362 0.00002 0.00231 -0.00011 0.00218 1.03579 D10 -0.76699 -0.00002 -0.00582 -0.00009 -0.00591 -0.77290 D11 1.34688 -0.00001 -0.00598 -0.00021 -0.00619 1.34069 D12 -2.91117 -0.00001 -0.00574 -0.00009 -0.00582 -2.91699 D13 -2.90160 -0.00001 -0.00560 -0.00027 -0.00586 -2.90746 D14 -0.78773 0.00000 -0.00575 -0.00038 -0.00614 -0.79386 D15 1.23741 0.00000 -0.00552 -0.00026 -0.00577 1.23164 D16 1.34684 -0.00001 -0.00591 -0.00024 -0.00615 1.34069 D17 -2.82247 0.00000 -0.00606 -0.00035 -0.00643 -2.82891 D18 -0.79734 0.00000 -0.00583 -0.00023 -0.00606 -0.80340 D19 -0.77422 0.00000 0.00252 0.00033 0.00286 -0.77136 D20 -2.91855 0.00000 0.00266 0.00041 0.00308 -2.91547 D21 1.33913 0.00000 0.00275 0.00038 0.00313 1.34226 D22 1.33936 0.00001 0.00251 0.00030 0.00281 1.34217 D23 -0.80498 0.00001 0.00266 0.00038 0.00304 -0.80194 D24 -2.83048 0.00000 0.00275 0.00035 0.00308 -2.82740 D25 -2.90877 0.00000 0.00253 0.00027 0.00281 -2.90596 D26 1.23008 0.00001 0.00267 0.00035 0.00303 1.23311 D27 -0.79543 0.00000 0.00277 0.00032 0.00308 -0.79234 D28 0.28157 -0.00001 -0.00394 -0.00020 -0.00414 0.27743 D29 -2.87594 -0.00001 -0.00401 -0.00035 -0.00437 -2.88032 D30 2.42242 0.00000 -0.00398 -0.00025 -0.00423 2.41819 D31 -0.73509 0.00000 -0.00406 -0.00040 -0.00446 -0.73955 D32 -1.84397 0.00000 -0.00416 -0.00023 -0.00438 -1.84835 D33 1.28171 0.00000 -0.00423 -0.00038 -0.00461 1.27709 D34 0.27401 0.00001 0.00490 0.00018 0.00506 0.27907 D35 -2.88337 0.00001 0.00481 -0.00004 0.00475 -2.87862 D36 -1.85198 0.00001 0.00506 0.00026 0.00533 -1.84666 D37 1.27382 0.00000 0.00497 0.00004 0.00502 1.27884 D38 2.41502 0.00000 0.00477 0.00006 0.00482 2.41984 D39 -0.74237 -0.00001 0.00469 -0.00015 0.00452 -0.73785 D40 -0.02606 0.00000 0.00016 -0.00004 0.00011 -0.02595 D41 3.13249 0.00000 0.00024 0.00012 0.00036 3.13285 D42 3.13236 0.00001 0.00025 0.00019 0.00043 3.13279 D43 0.00772 0.00001 0.00033 0.00035 0.00068 0.00840 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011845 0.001800 NO RMS Displacement 0.003140 0.001200 NO Predicted change in Energy=-3.267524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730553 -1.208705 0.257381 2 6 0 0.676966 -1.192151 -0.353939 3 1 0 -1.289270 -2.095440 -0.091899 4 1 0 0.602138 -1.150329 -1.457651 5 1 0 1.209711 -2.129692 -0.113810 6 1 0 -0.656587 -1.300873 1.358071 7 6 0 1.480195 0.016359 0.153198 8 6 0 -1.498114 0.073962 -0.100836 9 6 0 -0.657807 1.308001 0.052492 10 6 0 0.675252 1.283097 0.151628 11 1 0 2.391280 0.144745 -0.463910 12 1 0 -1.856774 0.017629 -1.150283 13 1 0 -1.214115 2.243549 0.062391 14 1 0 1.257749 2.196900 0.254012 15 1 0 1.836774 -0.175511 1.187251 16 1 0 -2.407126 0.153107 0.527505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534631 0.000000 3 H 1.104745 2.179605 0.000000 4 H 2.172742 1.107036 2.517129 0.000000 5 H 2.179592 1.104745 2.499311 1.770369 0.000000 6 H 1.107016 2.172824 1.770322 3.087936 2.517230 7 C 2.529633 1.537160 3.491376 2.174162 2.179447 8 C 1.537109 2.529442 2.179450 2.784043 3.491214 9 C 2.526081 2.863139 3.464536 3.148234 3.915739 10 C 2.862962 2.526352 3.915759 2.918337 3.464568 11 H 3.478208 2.176755 4.324728 2.421935 2.586840 12 H 2.180319 2.918488 2.430494 2.739498 3.884404 13 H 3.491405 3.943799 4.342382 4.138564 5.003120 14 H 3.943540 3.491788 5.003114 3.816223 4.342465 15 H 2.919471 2.180362 3.885164 3.077353 2.429977 16 H 2.176786 3.478259 2.586354 3.833466 4.324808 6 7 8 9 10 6 H 0.000000 7 C 2.784360 0.000000 8 C 2.174109 2.989678 0.000000 9 C 2.917322 2.499907 1.500826 0.000000 10 C 3.147413 1.500854 2.499854 1.336972 0.000000 11 H 3.833918 1.107873 3.906945 3.304053 2.149299 12 H 3.077457 3.582518 1.110474 2.132898 3.115693 13 H 3.814781 3.496845 2.194175 1.088497 2.121353 14 H 4.137397 2.194176 3.496794 2.121346 1.088495 15 H 2.740888 1.110507 3.583696 3.116315 2.132882 16 H 2.422454 3.907694 1.107871 2.149310 3.304424 11 12 13 14 15 11 H 0.000000 12 H 4.305025 0.000000 13 H 4.204859 2.615016 0.000000 14 H 2.451866 4.052349 2.479719 0.000000 15 H 1.770981 4.375347 4.052786 2.614295 0.000000 16 H 4.899763 1.770936 2.451439 4.205139 4.307428 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 -0.700909 -1.193626 0.312479 2 6 0 0.700924 -1.193831 -0.311985 3 1 0 -1.249425 -2.107635 0.022345 4 1 0 0.616039 -1.219552 -1.415463 5 1 0 1.249509 -2.107544 -0.021049 6 1 0 -0.616168 -1.218348 1.415970 7 6 0 1.490511 0.054317 0.114092 8 6 0 -1.490390 0.054105 -0.114829 9 6 0 -0.667138 1.306977 -0.043790 10 6 0 0.666943 1.307073 0.044080 11 1 0 2.394281 0.158311 -0.518180 12 1 0 -1.857151 -0.070362 -1.155572 13 1 0 -1.237113 2.233407 -0.084819 14 1 0 1.236721 2.233584 0.085925 15 1 0 1.858728 -0.069900 1.154386 16 1 0 -2.395060 0.157951 0.516177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113488 4.5414934 2.5449392 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 146.4431929702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 -0.000043 -0.000771 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618505611791E-02 A.U. after 9 cycles NFock= 8 Conv=0.51D-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 0.000004194 -0.000028825 -0.000029423 2 6 0.000003447 -0.000012078 0.000025031 3 1 0.000004927 0.000001334 -0.000001079 4 1 0.000004579 0.000001427 -0.000002657 5 1 -0.000004157 0.000002676 -0.000002270 6 1 0.000004477 0.000000589 0.000011881 7 6 0.000005103 0.000005107 0.000003559 8 6 -0.000025603 0.000014158 0.000016573 9 6 0.000014721 0.000015993 -0.000009362 10 6 -0.000009670 -0.000012433 0.000003621 11 1 0.000000065 0.000003088 -0.000000612 12 1 -0.000004015 0.000002544 -0.000007015 13 1 -0.000000732 0.000003421 -0.000002454 14 1 0.000003767 0.000002720 0.000000274 15 1 -0.000002083 0.000001607 -0.000009593 16 1 0.000000978 -0.000001328 0.000003527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029423 RMS 0.000010206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030361 RMS 0.000005111 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 Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -3.56D-07 DEPred=-3.27D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.69D-02 DXMaxT set to 1.94D+00 ITU= 0 1 1 1 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00121 0.00323 0.00741 0.01530 0.01712 Eigenvalues --- 0.02924 0.03275 0.03819 0.04482 0.04718 Eigenvalues --- 0.04977 0.05450 0.05738 0.07468 0.08032 Eigenvalues --- 0.08508 0.09372 0.09395 0.09535 0.11472 Eigenvalues --- 0.12123 0.15998 0.16019 0.18636 0.19156 Eigenvalues --- 0.21502 0.24374 0.27346 0.27753 0.27923 Eigenvalues --- 0.28154 0.28912 0.30281 0.30980 0.31538 Eigenvalues --- 0.32036 0.32975 0.34703 0.35391 0.39247 Eigenvalues --- 0.42389 0.64539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.28599499D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01580 0.03135 -0.07511 0.01165 0.01631 Iteration 1 RMS(Cart)= 0.00075886 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90003 0.00000 0.00001 -0.00003 -0.00002 2.90001 R2 2.08767 0.00000 0.00000 -0.00001 -0.00001 2.08766 R3 2.09196 0.00001 0.00002 0.00004 0.00005 2.09201 R4 2.90472 0.00003 0.00009 0.00002 0.00011 2.90483 R5 2.09200 0.00000 0.00000 0.00001 0.00002 2.09201 R6 2.08767 0.00000 0.00000 -0.00001 -0.00002 2.08765 R7 2.90481 0.00000 0.00000 -0.00001 -0.00001 2.90480 R8 2.83620 0.00000 -0.00004 0.00001 -0.00004 2.83617 R9 2.09358 0.00000 0.00000 0.00000 0.00000 2.09357 R10 2.09855 -0.00001 -0.00002 -0.00002 -0.00004 2.09852 R11 2.83615 0.00002 0.00000 0.00003 0.00003 2.83618 R12 2.09849 0.00001 0.00000 0.00002 0.00002 2.09851 R13 2.09357 0.00000 0.00002 0.00000 0.00002 2.09360 R14 2.52651 0.00000 -0.00003 0.00001 -0.00002 2.52649 R15 2.05696 0.00000 0.00001 0.00001 0.00002 2.05698 R16 2.05696 0.00000 -0.00001 0.00002 0.00001 2.05696 A1 1.92471 0.00000 -0.00008 0.00000 -0.00009 1.92462 A2 1.91313 -0.00001 -0.00009 -0.00003 -0.00013 1.91301 A3 1.93495 0.00000 0.00027 0.00002 0.00032 1.93527 A4 1.85597 0.00000 0.00000 0.00002 0.00002 1.85598 A5 1.92151 0.00000 -0.00005 0.00001 -0.00005 1.92146 A6 1.91193 0.00000 -0.00007 -0.00001 -0.00009 1.91184 A7 1.91300 0.00000 -0.00002 0.00003 0.00000 1.91301 A8 1.92469 0.00000 -0.00005 -0.00001 -0.00006 1.92463 A9 1.93512 0.00000 0.00010 0.00000 0.00012 1.93524 A10 1.85601 0.00000 0.00003 -0.00002 0.00001 1.85602 A11 1.91192 -0.00001 -0.00006 -0.00002 -0.00008 1.91184 A12 1.92144 0.00000 0.00000 0.00001 0.00001 1.92145 A13 1.96380 0.00000 -0.00007 -0.00001 -0.00006 1.96373 A14 1.91459 0.00000 -0.00001 0.00001 0.00000 1.91459 A15 1.91681 0.00000 0.00002 0.00000 0.00002 1.91683 A16 1.92055 0.00000 0.00001 -0.00001 -0.00001 1.92054 A17 1.89548 0.00000 0.00004 0.00001 0.00004 1.89553 A18 1.84901 0.00000 0.00001 0.00000 0.00001 1.84902 A19 1.96355 -0.00001 0.00023 -0.00002 0.00025 1.96380 A20 1.91685 0.00000 -0.00004 0.00002 -0.00003 1.91682 A21 1.91470 0.00000 -0.00006 -0.00003 -0.00011 1.91459 A22 1.89557 0.00000 -0.00002 -0.00001 -0.00004 1.89553 A23 1.92060 0.00000 -0.00013 0.00004 -0.00011 1.92050 A24 1.84898 0.00000 0.00001 0.00000 0.00002 1.84900 A25 2.15378 0.00000 0.00008 -0.00002 0.00009 2.15387 A26 2.00587 0.00000 -0.00005 0.00001 -0.00006 2.00582 A27 2.12342 0.00000 -0.00003 0.00001 -0.00003 2.12338 A28 2.15382 0.00001 -0.00004 0.00002 0.00000 2.15382 A29 2.00584 -0.00001 0.00003 -0.00002 0.00000 2.00584 A30 2.12341 0.00000 0.00001 0.00000 0.00000 2.12341 D1 1.05560 0.00000 -0.00063 0.00005 -0.00058 1.05502 D2 -0.98198 0.00000 -0.00063 0.00007 -0.00055 -0.98254 D3 -3.11470 0.00000 -0.00066 0.00005 -0.00060 -3.11530 D4 3.09322 0.00000 -0.00074 0.00006 -0.00068 3.09253 D5 1.05563 0.00000 -0.00073 0.00007 -0.00066 1.05497 D6 -1.07708 0.00000 -0.00077 0.00006 -0.00071 -1.07779 D7 -1.07709 0.00000 -0.00070 0.00003 -0.00067 -1.07776 D8 -3.11468 0.00000 -0.00070 0.00005 -0.00064 -3.11532 D9 1.03579 -0.00001 -0.00073 0.00003 -0.00069 1.03510 D10 -0.77290 0.00001 0.00157 0.00001 0.00158 -0.77132 D11 1.34069 0.00000 0.00167 0.00000 0.00167 1.34237 D12 -2.91699 0.00000 0.00162 0.00000 0.00162 -2.91537 D13 -2.90746 0.00001 0.00152 0.00000 0.00151 -2.90595 D14 -0.79386 0.00000 0.00162 -0.00002 0.00161 -0.79226 D15 1.23164 0.00000 0.00157 -0.00002 0.00155 1.23319 D16 1.34069 0.00000 0.00159 -0.00002 0.00157 1.34226 D17 -2.82891 0.00000 0.00169 -0.00003 0.00166 -2.82724 D18 -0.80340 0.00000 0.00164 -0.00004 0.00161 -0.80179 D19 -0.77136 0.00000 -0.00045 0.00002 -0.00044 -0.77180 D20 -2.91547 0.00000 -0.00040 0.00002 -0.00038 -2.91586 D21 1.34226 0.00000 -0.00043 0.00002 -0.00041 1.34185 D22 1.34217 0.00000 -0.00045 0.00004 -0.00041 1.34176 D23 -0.80194 0.00000 -0.00041 0.00005 -0.00036 -0.80230 D24 -2.82740 0.00000 -0.00044 0.00005 -0.00038 -2.82778 D25 -2.90596 0.00000 -0.00046 0.00001 -0.00045 -2.90641 D26 1.23311 0.00000 -0.00041 0.00002 -0.00039 1.23271 D27 -0.79234 0.00000 -0.00044 0.00002 -0.00042 -0.79276 D28 0.27743 0.00000 0.00078 -0.00010 0.00068 0.27811 D29 -2.88032 0.00000 0.00080 0.00001 0.00082 -2.87950 D30 2.41819 0.00000 0.00073 -0.00009 0.00064 2.41883 D31 -0.73955 0.00000 0.00075 0.00002 0.00077 -0.73878 D32 -1.84835 0.00000 0.00077 -0.00009 0.00067 -1.84768 D33 1.27709 0.00000 0.00079 0.00001 0.00080 1.27790 D34 0.27907 -0.00001 -0.00135 -0.00010 -0.00145 0.27762 D35 -2.87862 0.00000 -0.00134 -0.00001 -0.00135 -2.87997 D36 -1.84666 0.00000 -0.00144 -0.00011 -0.00155 -1.84820 D37 1.27884 0.00000 -0.00143 -0.00001 -0.00145 1.27740 D38 2.41984 0.00000 -0.00137 -0.00012 -0.00149 2.41835 D39 -0.73785 0.00000 -0.00136 -0.00003 -0.00139 -0.73924 D40 -0.02595 0.00000 0.00014 0.00014 0.00028 -0.02567 D41 3.13285 0.00000 0.00011 0.00003 0.00014 3.13299 D42 3.13279 0.00000 0.00013 0.00004 0.00017 3.13296 D43 0.00840 0.00000 0.00010 -0.00008 0.00003 0.00844 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003099 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-2.541405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730565 -1.208903 0.256938 2 6 0 0.677147 -1.192097 -0.353900 3 1 0 -1.289189 -2.095363 -0.093179 4 1 0 0.602691 -1.150122 -1.457642 5 1 0 1.209854 -2.129636 -0.113720 6 1 0 -0.656835 -1.301940 1.357599 7 6 0 1.480191 0.016393 0.153556 8 6 0 -1.498235 0.074038 -0.100318 9 6 0 -0.657722 1.308074 0.052055 10 6 0 0.675322 1.283154 0.151274 11 1 0 2.391644 0.144628 -0.463039 12 1 0 -1.858169 0.017813 -1.149344 13 1 0 -1.213946 2.243691 0.061273 14 1 0 1.257873 2.196992 0.253074 15 1 0 1.836136 -0.175356 1.187827 16 1 0 -2.406476 0.153281 0.529145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534620 0.000000 3 H 1.104741 2.179528 0.000000 4 H 2.172743 1.107046 2.516833 0.000000 5 H 2.179533 1.104737 2.499363 1.770373 0.000000 6 H 1.107044 2.172741 1.770353 3.087885 2.516821 7 C 2.529720 1.537154 3.491398 2.174102 2.179441 8 C 1.537168 2.529760 2.179461 2.784742 3.491433 9 C 2.526353 2.863133 3.464568 3.148103 3.915760 10 C 2.863221 2.526277 3.915794 2.917999 3.464547 11 H 3.478305 2.176751 4.324684 2.421975 2.586683 12 H 2.180356 2.919664 2.429966 2.741341 3.885463 13 H 3.491754 3.943759 4.342454 4.138265 5.003141 14 H 3.943859 3.491646 5.003172 3.815624 4.342414 15 H 2.919371 2.180354 3.885236 3.077346 2.430116 16 H 2.176768 3.478296 2.586894 3.834224 4.324677 6 7 8 9 10 6 H 0.000000 7 C 2.784708 0.000000 8 C 2.174118 2.989782 0.000000 9 C 2.918325 2.499883 1.500842 0.000000 10 C 3.148424 1.500834 2.499922 1.336963 0.000000 11 H 3.834123 1.107872 3.907391 3.304173 2.149275 12 H 3.077290 3.583601 1.110482 2.132887 3.116291 13 H 3.816062 3.496819 2.194157 1.088507 2.121335 14 H 4.138672 2.194161 3.496849 2.121341 1.088498 15 H 2.740970 1.110487 3.583231 3.116066 2.132882 16 H 2.421828 3.907171 1.107883 2.149257 3.304070 11 12 13 14 15 11 H 0.000000 12 H 4.306739 0.000000 13 H 4.204907 2.614412 0.000000 14 H 2.451622 4.052816 2.479688 0.000000 15 H 1.770971 4.375794 4.052642 2.614610 0.000000 16 H 4.899639 1.770965 2.451702 4.204809 4.305998 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 -0.701151 -1.193778 0.311929 2 6 0 0.700875 -1.193862 -0.312077 3 1 0 -1.249745 -2.107428 0.020823 4 1 0 0.616351 -1.219266 -1.415599 5 1 0 1.249265 -2.107705 -0.021211 6 1 0 -0.616631 -1.219533 1.415441 7 6 0 1.490498 0.054090 0.114484 8 6 0 -1.490520 0.054476 -0.114267 9 6 0 -0.666852 1.307138 -0.044021 10 6 0 0.667215 1.306979 0.043928 11 1 0 2.394658 0.157895 -0.517259 12 1 0 -1.858578 -0.069675 -1.154599 13 1 0 -1.236588 2.233701 -0.085609 14 1 0 1.237203 2.233386 0.085309 15 1 0 1.858064 -0.070204 1.154978 16 1 0 -2.394390 0.158572 0.517862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111322 4.5413054 2.5446873 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 146.4411059922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 0.000005 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618508314020E-02 A.U. after 8 cycles NFock= 7 Conv=0.61D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000750 0.000005157 -0.000001085 2 6 -0.000005457 0.000001594 0.000000992 3 1 -0.000000345 0.000001455 0.000001027 4 1 0.000000537 0.000000108 -0.000001029 5 1 -0.000000275 -0.000001544 -0.000001944 6 1 0.000000028 0.000002040 0.000001839 7 6 0.000000463 -0.000001443 0.000002950 8 6 0.000003660 -0.000002782 -0.000000472 9 6 0.000001800 -0.000003898 0.000004398 10 6 -0.000007045 -0.000004270 -0.000002681 11 1 0.000001855 0.000000490 -0.000000725 12 1 0.000000619 0.000000624 -0.000001331 13 1 -0.000001193 0.000000240 -0.000000982 14 1 0.000001970 0.000003158 0.000000677 15 1 0.000000716 0.000000473 -0.000000506 16 1 0.000001917 -0.000001402 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007045 RMS 0.000002312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007779 RMS 0.000001448 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 17 18 19 20 21 22 23 DE= -2.70D-08 DEPred=-2.54D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.67D-03 DXMaxT set to 1.94D+00 ITU= 0 0 1 1 1 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00122 0.00316 0.00726 0.01523 0.01716 Eigenvalues --- 0.02910 0.03280 0.03820 0.04393 0.04725 Eigenvalues --- 0.04946 0.05420 0.05741 0.07447 0.08037 Eigenvalues --- 0.08532 0.09325 0.09387 0.09534 0.11434 Eigenvalues --- 0.12125 0.15998 0.16016 0.18609 0.19121 Eigenvalues --- 0.21452 0.24359 0.26984 0.27751 0.27896 Eigenvalues --- 0.28237 0.29160 0.30314 0.31010 0.31570 Eigenvalues --- 0.31983 0.33022 0.34684 0.35399 0.39230 Eigenvalues --- 0.42464 0.64672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.74451112D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99670 0.08757 -0.09403 0.00459 0.00517 Iteration 1 RMS(Cart)= 0.00017752 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90001 0.00000 0.00000 -0.00001 -0.00001 2.90000 R2 2.08766 0.00000 -0.00001 0.00000 -0.00001 2.08765 R3 2.09201 0.00000 0.00001 0.00000 0.00001 2.09202 R4 2.90483 -0.00001 -0.00002 0.00000 -0.00002 2.90481 R5 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 R6 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R7 2.90480 0.00000 0.00000 0.00000 0.00001 2.90481 R8 2.83617 0.00000 0.00001 0.00000 0.00001 2.83618 R9 2.09357 0.00000 0.00001 0.00000 0.00001 2.09358 R10 2.09852 0.00000 0.00000 0.00000 0.00000 2.09851 R11 2.83618 0.00000 -0.00001 0.00000 -0.00001 2.83617 R12 2.09851 0.00000 0.00001 0.00000 0.00000 2.09851 R13 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09358 R14 2.52649 0.00000 0.00000 0.00000 0.00000 2.52649 R15 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R16 2.05696 0.00000 0.00001 0.00001 0.00001 2.05698 A1 1.92462 0.00000 0.00002 0.00000 0.00003 1.92464 A2 1.91301 0.00000 0.00001 0.00000 0.00001 1.91302 A3 1.93527 0.00000 -0.00005 0.00000 -0.00006 1.93521 A4 1.85598 0.00000 0.00001 0.00000 0.00001 1.85599 A5 1.92146 0.00000 0.00001 0.00000 0.00002 1.92148 A6 1.91184 0.00000 0.00000 -0.00001 -0.00001 1.91184 A7 1.91301 0.00000 0.00001 0.00000 0.00001 1.91302 A8 1.92463 0.00000 0.00001 0.00001 0.00002 1.92464 A9 1.93524 0.00000 -0.00002 -0.00001 -0.00002 1.93521 A10 1.85602 0.00000 -0.00001 -0.00001 -0.00002 1.85600 A11 1.91184 0.00000 -0.00001 0.00000 0.00000 1.91183 A12 1.92145 0.00000 0.00001 0.00001 0.00002 1.92147 A13 1.96373 0.00000 0.00001 -0.00001 0.00000 1.96374 A14 1.91459 0.00000 0.00000 0.00000 0.00000 1.91460 A15 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A16 1.92054 0.00000 -0.00001 0.00000 -0.00001 1.92053 A17 1.89553 0.00000 -0.00001 0.00001 0.00000 1.89553 A18 1.84902 0.00000 0.00000 0.00000 -0.00001 1.84901 A19 1.96380 0.00000 -0.00007 0.00000 -0.00007 1.96374 A20 1.91682 0.00000 0.00001 0.00001 0.00002 1.91684 A21 1.91459 0.00000 0.00001 0.00000 0.00001 1.91460 A22 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A23 1.92050 0.00000 0.00004 -0.00001 0.00003 1.92053 A24 1.84900 0.00000 0.00001 0.00000 0.00001 1.84901 A25 2.15387 0.00000 -0.00002 0.00000 -0.00002 2.15385 A26 2.00582 0.00000 0.00001 0.00000 0.00001 2.00583 A27 2.12338 0.00000 0.00001 0.00000 0.00001 2.12340 A28 2.15382 0.00000 0.00002 0.00000 0.00002 2.15384 A29 2.00584 0.00000 -0.00001 0.00000 -0.00001 2.00583 A30 2.12341 0.00000 0.00000 0.00000 -0.00001 2.12340 D1 1.05502 0.00000 0.00014 0.00003 0.00017 1.05519 D2 -0.98254 0.00000 0.00014 0.00004 0.00018 -0.98236 D3 -3.11530 0.00000 0.00013 0.00003 0.00016 -3.11514 D4 3.09253 0.00000 0.00017 0.00004 0.00021 3.09274 D5 1.05497 0.00000 0.00017 0.00004 0.00021 1.05519 D6 -1.07779 0.00000 0.00016 0.00003 0.00019 -1.07760 D7 -1.07776 0.00000 0.00014 0.00003 0.00017 -1.07759 D8 -3.11532 0.00000 0.00014 0.00003 0.00018 -3.11515 D9 1.03510 0.00000 0.00013 0.00002 0.00015 1.03525 D10 -0.77132 0.00000 -0.00036 0.00001 -0.00035 -0.77168 D11 1.34237 0.00000 -0.00040 0.00002 -0.00038 1.34199 D12 -2.91537 0.00000 -0.00038 0.00002 -0.00036 -2.91573 D13 -2.90595 0.00000 -0.00037 0.00000 -0.00036 -2.90631 D14 -0.79226 0.00000 -0.00040 0.00001 -0.00039 -0.79265 D15 1.23319 0.00000 -0.00038 0.00001 -0.00037 1.23283 D16 1.34226 0.00000 -0.00038 0.00000 -0.00038 1.34187 D17 -2.82724 0.00000 -0.00042 0.00001 -0.00041 -2.82765 D18 -0.80179 0.00000 -0.00040 0.00001 -0.00038 -0.80218 D19 -0.77180 0.00000 0.00016 -0.00004 0.00012 -0.77167 D20 -2.91586 0.00000 0.00016 -0.00003 0.00013 -2.91573 D21 1.34185 0.00000 0.00016 -0.00003 0.00013 1.34198 D22 1.34176 0.00000 0.00016 -0.00005 0.00011 1.34187 D23 -0.80230 0.00000 0.00016 -0.00004 0.00012 -0.80218 D24 -2.82778 0.00000 0.00016 -0.00004 0.00012 -2.82766 D25 -2.90641 0.00000 0.00015 -0.00005 0.00010 -2.90630 D26 1.23271 0.00000 0.00015 -0.00004 0.00011 1.23283 D27 -0.79276 0.00000 0.00016 -0.00004 0.00011 -0.79265 D28 0.27811 0.00000 -0.00021 0.00003 -0.00018 0.27793 D29 -2.87950 0.00000 -0.00023 0.00003 -0.00020 -2.87970 D30 2.41883 0.00000 -0.00020 0.00002 -0.00018 2.41865 D31 -0.73878 0.00000 -0.00022 0.00002 -0.00020 -0.73898 D32 -1.84768 0.00000 -0.00021 0.00002 -0.00020 -1.84787 D33 1.27790 0.00000 -0.00023 0.00002 -0.00021 1.27769 D34 0.27762 0.00000 0.00034 -0.00003 0.00031 0.27793 D35 -2.87997 0.00000 0.00030 -0.00003 0.00027 -2.87970 D36 -1.84820 0.00000 0.00037 -0.00004 0.00033 -1.84787 D37 1.27740 0.00000 0.00033 -0.00004 0.00029 1.27768 D38 2.41835 0.00000 0.00033 -0.00003 0.00030 2.41865 D39 -0.73924 0.00000 0.00030 -0.00004 0.00026 -0.73898 D40 -0.02567 0.00000 -0.00005 0.00001 -0.00004 -0.02571 D41 3.13299 0.00000 -0.00003 0.00000 -0.00002 3.13297 D42 3.13296 0.00000 -0.00001 0.00001 0.00000 3.13297 D43 0.00844 0.00000 0.00001 0.00001 0.00002 0.00846 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-2.395626D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,6) 1.107 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5372 -DE/DX = 0.0 ! ! R5 R(2,4) 1.107 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1047 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R9 R(7,11) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,15) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,9) 1.5008 -DE/DX = 0.0 ! ! R12 R(8,12) 1.1105 -DE/DX = 0.0 ! ! R13 R(8,16) 1.1079 -DE/DX = 0.0 ! ! R14 R(9,10) 1.337 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2724 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6072 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8828 -DE/DX = 0.0 ! ! A4 A(3,1,6) 106.3401 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.0914 -DE/DX = 0.0 ! ! A6 A(6,1,8) 109.5406 -DE/DX = 0.0 ! ! A7 A(1,2,4) 109.6073 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.2731 -DE/DX = 0.0 ! ! A9 A(1,2,7) 110.8809 -DE/DX = 0.0 ! ! A10 A(4,2,5) 106.342 -DE/DX = 0.0 ! ! A11 A(4,2,7) 109.5402 -DE/DX = 0.0 ! ! A12 A(5,2,7) 110.0911 -DE/DX = 0.0 ! ! A13 A(2,7,10) 112.5137 -DE/DX = 0.0 ! ! A14 A(2,7,11) 109.6982 -DE/DX = 0.0 ! ! A15 A(2,7,15) 109.8263 -DE/DX = 0.0 ! ! A16 A(10,7,11) 110.0389 -DE/DX = 0.0 ! ! A17 A(10,7,15) 108.6056 -DE/DX = 0.0 ! ! A18 A(11,7,15) 105.9408 -DE/DX = 0.0 ! ! A19 A(1,8,9) 112.5176 -DE/DX = 0.0 ! ! A20 A(1,8,12) 109.8258 -DE/DX = 0.0 ! ! A21 A(1,8,16) 109.6979 -DE/DX = 0.0 ! ! A22 A(9,8,12) 108.6058 -DE/DX = 0.0 ! ! A23 A(9,8,16) 110.0363 -DE/DX = 0.0 ! ! A24 A(12,8,16) 105.9399 -DE/DX = 0.0 ! ! A25 A(8,9,10) 123.4078 -DE/DX = 0.0 ! ! A26 A(8,9,13) 114.9247 -DE/DX = 0.0 ! ! A27 A(10,9,13) 121.6609 -DE/DX = 0.0 ! ! A28 A(7,10,9) 123.405 -DE/DX = 0.0 ! ! A29 A(7,10,14) 114.9262 -DE/DX = 0.0 ! ! A30 A(9,10,14) 121.6623 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 60.4482 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -56.2953 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -178.4936 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 177.189 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 60.4455 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) -61.7528 -DE/DX = 0.0 ! ! D7 D(8,1,2,4) -61.7512 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) -178.4947 -DE/DX = 0.0 ! ! D9 D(8,1,2,7) 59.307 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) -44.1935 -DE/DX = 0.0 ! ! D11 D(2,1,8,12) 76.912 -DE/DX = 0.0 ! ! D12 D(2,1,8,16) -167.0383 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -166.4984 -DE/DX = 0.0 ! ! D14 D(3,1,8,12) -45.3929 -DE/DX = 0.0 ! ! D15 D(3,1,8,16) 70.6568 -DE/DX = 0.0 ! ! D16 D(6,1,8,9) 76.9056 -DE/DX = 0.0 ! ! D17 D(6,1,8,12) -161.9889 -DE/DX = 0.0 ! ! D18 D(6,1,8,16) -45.9392 -DE/DX = 0.0 ! ! D19 D(1,2,7,10) -44.2206 -DE/DX = 0.0 ! ! D20 D(1,2,7,11) -167.0663 -DE/DX = 0.0 ! ! D21 D(1,2,7,15) 76.8823 -DE/DX = 0.0 ! ! D22 D(4,2,7,10) 76.8772 -DE/DX = 0.0 ! ! D23 D(4,2,7,11) -45.9685 -DE/DX = 0.0 ! ! D24 D(4,2,7,15) -162.0199 -DE/DX = 0.0 ! ! D25 D(5,2,7,10) -166.5249 -DE/DX = 0.0 ! ! D26 D(5,2,7,11) 70.6294 -DE/DX = 0.0 ! ! D27 D(5,2,7,15) -45.422 -DE/DX = 0.0 ! ! D28 D(2,7,10,9) 15.9345 -DE/DX = 0.0 ! ! D29 D(2,7,10,14) -164.9832 -DE/DX = 0.0 ! ! D30 D(11,7,10,9) 138.5888 -DE/DX = 0.0 ! ! D31 D(11,7,10,14) -42.3289 -DE/DX = 0.0 ! ! D32 D(15,7,10,9) -105.8642 -DE/DX = 0.0 ! ! D33 D(15,7,10,14) 73.2182 -DE/DX = 0.0 ! ! D34 D(1,8,9,10) 15.9064 -DE/DX = 0.0 ! ! D35 D(1,8,9,13) -165.0099 -DE/DX = 0.0 ! ! D36 D(12,8,9,10) -105.8943 -DE/DX = 0.0 ! ! D37 D(12,8,9,13) 73.1894 -DE/DX = 0.0 ! ! D38 D(16,8,9,10) 138.5611 -DE/DX = 0.0 ! ! D39 D(16,8,9,13) -42.3552 -DE/DX = 0.0 ! ! D40 D(8,9,10,7) -1.4706 -DE/DX = 0.0 ! ! D41 D(8,9,10,14) 179.5071 -DE/DX = 0.0 ! ! D42 D(13,9,10,7) 179.5056 -DE/DX = 0.0 ! ! D43 D(13,9,10,14) 0.4833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730565 -1.208903 0.256938 2 6 0 0.677147 -1.192097 -0.353900 3 1 0 -1.289189 -2.095363 -0.093179 4 1 0 0.602691 -1.150122 -1.457642 5 1 0 1.209854 -2.129636 -0.113720 6 1 0 -0.656835 -1.301940 1.357599 7 6 0 1.480191 0.016393 0.153556 8 6 0 -1.498235 0.074038 -0.100318 9 6 0 -0.657722 1.308074 0.052055 10 6 0 0.675322 1.283154 0.151274 11 1 0 2.391644 0.144628 -0.463039 12 1 0 -1.858169 0.017813 -1.149344 13 1 0 -1.213946 2.243691 0.061273 14 1 0 1.257873 2.196992 0.253074 15 1 0 1.836136 -0.175356 1.187827 16 1 0 -2.406476 0.153281 0.529145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534620 0.000000 3 H 1.104741 2.179528 0.000000 4 H 2.172743 1.107046 2.516833 0.000000 5 H 2.179533 1.104737 2.499363 1.770373 0.000000 6 H 1.107044 2.172741 1.770353 3.087885 2.516821 7 C 2.529720 1.537154 3.491398 2.174102 2.179441 8 C 1.537168 2.529760 2.179461 2.784742 3.491433 9 C 2.526353 2.863133 3.464568 3.148103 3.915760 10 C 2.863221 2.526277 3.915794 2.917999 3.464547 11 H 3.478305 2.176751 4.324684 2.421975 2.586683 12 H 2.180356 2.919664 2.429966 2.741341 3.885463 13 H 3.491754 3.943759 4.342454 4.138265 5.003141 14 H 3.943859 3.491646 5.003172 3.815624 4.342414 15 H 2.919371 2.180354 3.885236 3.077346 2.430116 16 H 2.176768 3.478296 2.586894 3.834224 4.324677 6 7 8 9 10 6 H 0.000000 7 C 2.784708 0.000000 8 C 2.174118 2.989782 0.000000 9 C 2.918325 2.499883 1.500842 0.000000 10 C 3.148424 1.500834 2.499922 1.336963 0.000000 11 H 3.834123 1.107872 3.907391 3.304173 2.149275 12 H 3.077290 3.583601 1.110482 2.132887 3.116291 13 H 3.816062 3.496819 2.194157 1.088507 2.121335 14 H 4.138672 2.194161 3.496849 2.121341 1.088498 15 H 2.740970 1.110487 3.583231 3.116066 2.132882 16 H 2.421828 3.907171 1.107883 2.149257 3.304070 11 12 13 14 15 11 H 0.000000 12 H 4.306739 0.000000 13 H 4.204907 2.614412 0.000000 14 H 2.451622 4.052816 2.479688 0.000000 15 H 1.770971 4.375794 4.052642 2.614610 0.000000 16 H 4.899639 1.770965 2.451702 4.204809 4.305998 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 -0.701151 -1.193778 0.311929 2 6 0 0.700875 -1.193862 -0.312077 3 1 0 -1.249745 -2.107428 0.020823 4 1 0 0.616351 -1.219266 -1.415599 5 1 0 1.249265 -2.107705 -0.021211 6 1 0 -0.616631 -1.219533 1.415441 7 6 0 1.490498 0.054090 0.114484 8 6 0 -1.490520 0.054476 -0.114267 9 6 0 -0.666852 1.307138 -0.044021 10 6 0 0.667215 1.306979 0.043928 11 1 0 2.394658 0.157895 -0.517259 12 1 0 -1.858578 -0.069675 -1.154599 13 1 0 -1.236588 2.233701 -0.085609 14 1 0 1.237203 2.233386 0.085309 15 1 0 1.858064 -0.070204 1.154978 16 1 0 -2.394390 0.158572 0.517862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111322 4.5413054 2.5446873 ********************************************************************** 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 -- -1.07418 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64366 -0.61394 -0.55266 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94993 -0.94373 -0.78955 -0.76556 1 1 C 1S 0.37250 0.22647 -0.36346 -0.20707 0.36621 2 1PX 0.04602 -0.15029 -0.06394 -0.15558 -0.16482 3 1PY 0.07605 0.07422 0.06413 0.15984 -0.05113 4 1PZ -0.04218 -0.00835 0.02666 -0.00493 0.11790 5 2 C 1S 0.37252 -0.22641 -0.36347 -0.20708 -0.36621 6 1PX -0.04599 -0.15031 0.06394 0.15562 -0.16481 7 1PY 0.07606 -0.07419 0.06411 0.15980 0.05114 8 1PZ 0.04220 -0.00837 -0.02667 0.00500 0.11790 9 3 H 1S 0.13758 0.11152 -0.18051 -0.12501 0.22125 10 4 H 1S 0.15403 -0.08946 -0.15305 -0.10280 -0.22758 11 5 H 1S 0.13759 -0.11149 -0.18052 -0.12500 -0.22125 12 6 H 1S 0.15402 0.08949 -0.15306 -0.10278 0.22760 13 7 C 1S 0.35177 -0.47037 0.01433 0.37329 0.06234 14 1PX -0.09827 -0.01246 -0.01791 0.14533 0.01424 15 1PY -0.01018 -0.00212 0.18625 0.02900 0.26156 16 1PZ -0.01706 0.01386 0.01430 0.02722 0.08790 17 8 C 1S 0.35174 0.47040 0.01439 0.37327 -0.06236 18 1PX 0.09826 -0.01247 0.01796 -0.14533 0.01419 19 1PY -0.01020 0.00210 0.18625 0.02904 -0.26158 20 1PZ 0.01703 0.01384 -0.01430 -0.02716 0.08788 21 9 C 1S 0.33877 0.20504 0.45368 -0.18041 -0.25645 22 1PX 0.06328 -0.16366 0.13820 -0.22765 0.18874 23 1PY -0.09561 -0.08121 0.05780 -0.17466 -0.01226 24 1PZ 0.00421 -0.00983 0.00669 -0.01881 0.04219 25 10 C 1S 0.33878 -0.20508 0.45366 -0.18040 0.25647 26 1PX -0.06330 -0.16362 -0.13820 0.22761 0.18872 27 1PY -0.09560 0.08124 0.05785 -0.17472 0.01224 28 1PZ -0.00419 -0.00985 -0.00669 0.01887 0.04220 29 11 H 1S 0.12828 -0.22265 0.00404 0.22803 0.01977 30 12 H 1S 0.13931 0.20672 -0.00148 0.20596 -0.06218 31 13 H 1S 0.10638 0.10335 0.19806 -0.09726 -0.18344 32 14 H 1S 0.10639 -0.10337 0.19805 -0.09725 0.18345 33 15 H 1S 0.13934 -0.20669 -0.00151 0.20596 0.06218 34 16 H 1S 0.12827 0.22266 0.00408 0.22802 -0.01978 6 7 8 9 10 O O O O O Eigenvalues -- -0.64366 -0.61394 -0.55266 -0.52877 -0.50813 1 1 C 1S 0.13326 0.01384 -0.12672 -0.00858 -0.04562 2 1PX 0.06075 -0.12894 0.14897 0.20591 -0.30956 3 1PY -0.05477 -0.26607 0.16444 -0.14190 -0.02817 4 1PZ 0.29148 0.03625 0.23910 -0.26217 -0.05547 5 2 C 1S -0.13327 0.01383 0.12673 -0.00847 -0.04560 6 1PX 0.06071 0.12891 0.14901 -0.20588 0.30956 7 1PY 0.05468 -0.26609 -0.16446 -0.14205 -0.02828 8 1PZ 0.29153 -0.03625 0.23889 0.26221 0.05547 9 3 H 1S 0.02317 0.19008 -0.25648 0.05746 0.11949 10 4 H 1S -0.25371 0.03051 -0.11165 -0.17186 -0.07834 11 5 H 1S -0.02319 0.19010 0.25643 0.05763 0.11952 12 6 H 1S 0.25368 0.03057 0.11177 -0.17185 -0.07835 13 7 C 1S 0.16409 0.00408 -0.11729 0.00852 0.02498 14 1PX 0.11773 0.31393 -0.20614 -0.04381 0.11086 15 1PY -0.16419 -0.00027 -0.06490 0.06027 -0.30172 16 1PZ 0.19088 0.01226 0.25300 0.44375 0.10588 17 8 C 1S -0.16411 0.00406 0.11727 0.00861 0.02499 18 1PX 0.11784 -0.31389 -0.20613 0.04353 -0.11100 19 1PY 0.16413 -0.00015 0.06492 0.06029 -0.30171 20 1PZ 0.19078 -0.01225 0.25340 -0.44356 -0.10590 21 9 C 1S 0.25452 0.01574 -0.14197 0.00062 -0.00383 22 1PX -0.17409 -0.18376 0.06967 -0.06676 0.46462 23 1PY 0.10003 0.36183 -0.11023 -0.01721 0.04193 24 1PZ 0.06528 -0.01106 0.15683 -0.08695 0.01309 25 10 C 1S -0.25451 0.01572 0.14196 0.00076 -0.00381 26 1PX -0.17418 0.18385 0.06962 0.06681 -0.46460 27 1PY -0.09998 0.36178 0.11031 -0.01712 0.04204 28 1PZ 0.06531 0.01099 0.15672 0.08711 -0.01314 29 11 H 1S 0.05866 0.16969 -0.28151 -0.20108 0.01248 30 12 H 1S -0.22965 0.08182 -0.06696 0.28335 0.13607 31 13 H 1S 0.23655 0.27345 -0.17102 0.01760 -0.16171 32 14 H 1S -0.23658 0.27344 0.17102 0.01776 -0.16171 33 15 H 1S 0.22968 0.08176 0.06678 0.28341 0.13602 34 16 H 1S -0.05868 0.16961 0.28169 -0.20089 0.01246 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 1 1 C 1S 0.06609 -0.01042 0.04030 -0.03223 -0.00505 2 1PX 0.09585 -0.15572 -0.00816 -0.27676 0.36213 3 1PY 0.39104 0.03191 0.28866 0.04208 -0.00622 4 1PZ -0.08556 -0.31735 -0.03417 0.38979 0.24510 5 2 C 1S 0.06608 0.01050 -0.04029 -0.03223 -0.00505 6 1PX -0.09559 -0.15585 -0.00827 0.27677 -0.36211 7 1PY 0.39105 -0.03139 -0.28864 0.04186 -0.00611 8 1PZ 0.08600 -0.31734 -0.03413 -0.38975 -0.24508 9 3 H 1S -0.23258 0.09832 -0.15571 -0.01631 -0.20824 10 4 H 1S -0.02942 0.24707 0.01024 0.29053 0.23081 11 5 H 1S -0.23246 -0.09858 0.15572 -0.01611 -0.20820 12 6 H 1S -0.02917 -0.24705 -0.01032 0.29055 0.23083 13 7 C 1S 0.01579 0.01641 -0.09651 -0.01735 -0.03028 14 1PX -0.04421 0.01570 0.45968 -0.16646 0.29119 15 1PY -0.32310 0.09570 0.00633 -0.00870 0.07671 16 1PZ 0.03154 0.35516 0.04791 0.24055 0.11497 17 8 C 1S 0.01581 -0.01639 0.09652 -0.01732 -0.03027 18 1PX 0.04408 0.01570 0.45970 0.16647 -0.29116 19 1PY -0.32301 -0.09609 -0.00648 -0.00894 0.07677 20 1PZ -0.03195 0.35515 0.04783 -0.24055 -0.11498 21 9 C 1S -0.07105 0.03473 0.04216 0.00513 -0.02503 22 1PX -0.04370 -0.03532 -0.00534 -0.11850 0.23163 23 1PY 0.33646 0.07393 -0.28150 -0.00756 0.03069 24 1PZ -0.00866 0.26866 0.01353 -0.06575 -0.00294 25 10 C 1S -0.07101 -0.03484 -0.04214 0.00512 -0.02503 26 1PX 0.04384 -0.03537 -0.00529 0.11849 -0.23162 27 1PY 0.33653 -0.07340 0.28148 -0.00766 0.03076 28 1PZ 0.00821 0.26868 0.01348 0.06572 0.00284 29 11 H 1S -0.05380 -0.12885 0.21936 -0.23904 0.13727 30 12 H 1S 0.04756 -0.25453 -0.09866 0.13988 0.15147 31 13 H 1S 0.19564 0.07660 -0.16569 0.05368 -0.10151 32 14 H 1S 0.19572 -0.07638 0.16568 0.05361 -0.10151 33 15 H 1S 0.04729 0.25460 0.09857 0.13994 0.15138 34 16 H 1S -0.05394 0.12891 -0.21930 -0.23908 0.13718 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S 0.01655 -0.00367 -0.02053 0.11122 0.05655 2 1PX -0.00497 0.04033 0.01797 -0.13088 0.54886 3 1PY 0.33761 -0.03782 -0.03029 0.30822 -0.19280 4 1PZ 0.04182 0.04006 0.01116 -0.08395 -0.09605 5 2 C 1S -0.01653 0.00370 -0.02056 0.11111 -0.05669 6 1PX -0.00518 0.04034 -0.01802 0.13144 0.54876 7 1PY -0.33764 0.03788 -0.03034 0.30827 0.19238 8 1PZ 0.04195 0.04005 -0.01118 0.08389 -0.09609 9 3 H 1S -0.24246 0.00101 -0.00176 0.14614 0.07992 10 4 H 1S -0.03868 -0.04044 0.00443 0.00866 -0.00177 11 5 H 1S 0.24248 -0.00106 -0.00175 0.14609 -0.08004 12 6 H 1S 0.03851 0.04046 0.00443 0.00870 0.00176 13 7 C 1S 0.00211 0.00038 0.00801 -0.01875 -0.11411 14 1PX -0.00706 0.01552 -0.00964 0.01703 0.23299 15 1PY 0.38143 0.00595 -0.01534 0.47168 0.17642 16 1PZ -0.03450 -0.21401 0.01014 0.06428 0.06428 17 8 C 1S -0.00210 -0.00039 0.00800 -0.01868 0.11420 18 1PX -0.00723 0.01548 0.00962 -0.01674 0.23309 19 1PY -0.38140 -0.00598 -0.01533 0.47159 -0.17687 20 1PZ -0.03438 -0.21403 -0.01015 -0.06424 0.06429 21 9 C 1S -0.00560 0.00022 0.00088 -0.09780 -0.01326 22 1PX 0.02674 -0.03991 -0.04914 0.10131 0.11271 23 1PY 0.33265 0.00764 -0.00007 0.27048 0.02596 24 1PZ -0.03189 0.62641 0.68991 0.03727 -0.00042 25 10 C 1S 0.00561 -0.00022 0.00088 -0.09777 0.01328 26 1PX 0.02663 -0.03993 0.04914 -0.10117 0.11274 27 1PY -0.33269 -0.00749 -0.00024 0.27046 -0.02612 28 1PZ -0.03182 0.62642 -0.68991 -0.03735 -0.00042 29 11 H 1S 0.04342 0.13317 -0.08198 -0.01081 -0.13892 30 12 H 1S 0.06505 0.18921 0.11214 0.00749 0.03377 31 13 H 1S 0.24168 0.00385 0.00200 -0.15881 0.07883 32 14 H 1S -0.24169 -0.00386 0.00200 -0.15885 -0.07870 33 15 H 1S -0.06515 -0.18922 0.11216 0.00748 -0.03370 34 16 H 1S -0.04333 -0.13323 -0.08202 -0.01068 0.13892 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21340 1 1 C 1S -0.20439 0.12863 -0.19090 -0.10850 -0.02811 2 1PX -0.07813 -0.12088 -0.18690 -0.21443 -0.07793 3 1PY -0.25409 0.23928 -0.08555 -0.21052 -0.07324 4 1PZ 0.23633 -0.11064 0.29492 -0.10294 -0.15197 5 2 C 1S 0.20445 0.12851 0.19089 0.10852 -0.02827 6 1PX -0.07802 0.12114 -0.18687 -0.21420 0.07823 7 1PY 0.25418 0.23917 0.08556 0.21043 -0.07353 8 1PZ 0.23644 0.11061 0.29495 -0.10255 0.15210 9 3 H 1S -0.03363 0.01096 0.09416 -0.23196 -0.12317 10 4 H 1S 0.11203 0.03991 0.18307 -0.22301 0.18756 11 5 H 1S 0.03366 0.01092 -0.09412 0.23161 -0.12344 12 6 H 1S -0.11204 0.03991 -0.18305 0.22336 0.18725 13 7 C 1S -0.01160 -0.25470 -0.14201 -0.01930 0.01418 14 1PX -0.04318 0.40705 0.26193 0.17425 -0.15934 15 1PY 0.43487 -0.04402 -0.12543 0.04994 -0.01454 16 1PZ 0.08183 0.14263 0.14932 -0.26733 0.38593 17 8 C 1S 0.01152 -0.25468 0.14202 0.01932 0.01419 18 1PX -0.04344 -0.40705 0.26203 0.17428 0.15901 19 1PY -0.43481 -0.04378 0.12541 -0.04999 -0.01452 20 1PZ 0.08178 -0.14246 0.14921 -0.26789 -0.38561 21 9 C 1S 0.17034 0.16447 -0.10559 0.05472 -0.03616 22 1PX -0.17951 -0.12862 0.29061 0.17632 0.01753 23 1PY -0.22475 -0.28729 0.15665 -0.03088 0.01966 24 1PZ -0.02112 0.02400 0.00928 0.03870 0.08692 25 10 C 1S -0.17029 0.16452 0.10557 -0.05469 -0.03596 26 1PX -0.17941 0.12865 0.29055 0.17636 -0.01791 27 1PY 0.22473 -0.28741 -0.15670 0.03091 0.01952 28 1PZ -0.02122 -0.02394 0.00930 0.03857 -0.08698 29 11 H 1S 0.07345 -0.06491 0.00762 -0.28993 0.34335 30 12 H 1S 0.00860 -0.10250 0.16309 -0.22883 -0.33437 31 13 H 1S -0.05041 0.05808 0.13514 0.07792 0.02202 32 14 H 1S 0.05042 0.05805 -0.13515 -0.07801 0.02218 33 15 H 1S -0.00865 -0.10253 -0.16310 0.22838 -0.33470 34 16 H 1S -0.07349 -0.06485 -0.00764 0.29033 0.34296 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12870 -0.01837 -0.05140 0.03211 0.14529 2 1PX 0.14934 -0.07363 0.01646 -0.13681 -0.04002 3 1PY 0.21183 -0.23738 -0.08460 -0.07570 -0.14672 4 1PZ 0.18850 -0.25285 0.02694 -0.23817 0.06351 5 2 C 1S -0.12865 0.01846 0.05139 0.03219 -0.14524 6 1PX -0.14944 -0.07343 0.01643 0.13683 -0.03991 7 1PY 0.21215 0.23731 0.08463 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-0.15989 -0.02591 0.01149 -0.16080 -0.32296 28 1PZ -0.02450 -0.02539 -0.01023 0.01098 -0.01671 29 11 H 1S 0.21515 0.23376 0.16115 -0.03307 -0.16135 30 12 H 1S 0.03808 0.25080 -0.25763 0.18208 0.06385 31 13 H 1S 0.28720 0.02364 0.20999 0.36685 -0.32554 32 14 H 1S 0.28713 -0.02373 -0.20998 0.36653 0.32586 33 15 H 1S 0.03797 -0.25079 0.25760 0.18218 -0.06362 34 16 H 1S 0.21512 -0.23398 -0.16124 -0.03315 0.16125 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S -0.00622 0.38481 -0.36147 -0.11610 2 1PX 0.05953 -0.00733 0.12250 -0.05377 3 1PY -0.01821 -0.10900 0.09231 0.10918 4 1PZ 0.08642 0.07686 -0.25039 -0.03895 5 2 C 1S -0.00636 -0.38462 -0.36169 0.11611 6 1PX -0.05952 -0.00723 -0.12249 -0.05381 7 1PY -0.01815 0.10892 0.09232 -0.10916 8 1PZ -0.08641 0.07676 0.25046 -0.03903 9 3 H 1S 0.04489 -0.29749 0.25470 0.10298 10 4 H 1S -0.05727 0.31208 0.41661 -0.10825 11 5 H 1S 0.04499 0.29735 0.25486 -0.10297 12 6 H 1S -0.05736 -0.31230 0.41642 0.10821 13 7 C 1S 0.37877 0.10745 0.07027 0.30944 14 1PX 0.18808 -0.06595 0.03338 0.17656 15 1PY 0.04357 -0.05301 -0.08492 0.02553 16 1PZ 0.09200 -0.01179 -0.09183 0.05255 17 8 C 1S 0.37873 -0.10757 0.07019 -0.30937 18 1PX -0.18814 -0.06585 -0.03342 0.17653 19 1PY 0.04365 0.05305 -0.08490 -0.02559 20 1PZ -0.09198 -0.01181 0.09182 0.05247 21 9 C 1S -0.14760 -0.06197 0.04991 -0.23643 22 1PX 0.14481 0.09683 -0.04297 -0.23025 23 1PY -0.02938 -0.23135 0.03664 -0.20098 24 1PZ 0.02342 0.01044 -0.02338 -0.01837 25 10 C 1S -0.14772 0.06200 0.04994 0.23644 26 1PX -0.14468 0.09693 0.04298 -0.23019 27 1PY -0.02930 0.23134 0.03674 0.20105 28 1PZ -0.02341 0.01039 0.02339 -0.01843 29 11 H 1S -0.30973 -0.03053 -0.10591 -0.25770 30 12 H 1S -0.34382 0.04475 -0.00532 0.25730 31 13 H 1S 0.18927 0.24409 -0.07379 0.18788 32 14 H 1S 0.18927 -0.24416 -0.07389 -0.18790 33 15 H 1S -0.34379 -0.04468 -0.00535 -0.25737 34 16 H 1S -0.30969 0.03069 -0.10588 0.25762 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08549 2 1PX -0.01504 1.00757 3 1PY -0.03553 0.03967 1.03960 4 1PZ 0.02748 0.02914 0.03516 1.11260 5 2 C 1S 0.20061 0.40142 0.01658 -0.18183 1.08549 6 1PX -0.40142 -0.60104 -0.00798 0.31591 0.01503 7 1PY 0.01662 0.00805 0.08801 -0.00255 -0.03553 8 1PZ 0.18183 0.31590 0.00252 -0.06741 -0.02750 9 3 H 1S 0.51238 -0.41671 -0.68742 -0.25540 -0.00980 10 4 H 1S 0.00274 -0.00587 0.00614 0.00808 0.50640 11 5 H 1S -0.00980 -0.00538 -0.00663 0.00638 0.51238 12 6 H 1S 0.50640 0.07854 0.00683 0.84299 0.00274 13 7 C 1S -0.00373 -0.00562 -0.00607 -0.01209 0.20018 14 1PX 0.00568 0.01582 -0.00741 -0.00723 -0.24390 15 1PY 0.00298 0.01826 0.01371 0.00463 -0.34578 16 1PZ -0.00952 -0.00455 0.01157 0.00092 -0.11796 17 8 C 1S 0.20018 -0.21021 0.36599 -0.12917 -0.00372 18 1PX 0.24384 -0.13410 0.36017 -0.12673 -0.00568 19 1PY -0.34586 0.33472 -0.45924 0.19236 0.00298 20 1PZ 0.11785 -0.12111 0.18540 0.00725 0.00951 21 9 C 1S -0.00004 -0.00662 -0.00628 -0.00627 -0.02270 22 1PX -0.00431 0.01039 0.01222 0.00396 -0.00739 23 1PY 0.00578 -0.01065 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11 12 13 14 15 11 5 H 1S 0.87796 12 6 H 1S -0.00652 0.86756 13 7 C 1S -0.01011 -0.00902 1.08176 14 1PX 0.01047 0.00387 0.04522 1.05374 15 1PY 0.00311 0.01295 -0.00929 0.00678 0.98993 16 1PZ 0.00170 0.00688 0.01069 -0.02103 -0.01997 17 8 C 1S 0.03533 0.00030 -0.01993 0.02068 -0.00822 18 1PX 0.03327 -0.00098 -0.02068 0.02056 -0.00836 19 1PY -0.05111 0.00636 -0.00821 0.00835 -0.02740 20 1PZ 0.01382 -0.00802 -0.00413 0.00450 0.00057 21 9 C 1S 0.00967 -0.00160 0.00064 0.00968 -0.00127 22 1PX 0.00075 0.00378 -0.00822 0.02025 -0.02485 23 1PY -0.00545 0.00189 0.00950 0.00432 0.01303 24 1PZ -0.00491 -0.00795 -0.00394 0.01092 0.00427 25 10 C 1S 0.03628 0.00057 0.23080 -0.28228 0.39323 26 1PX 0.02945 -0.00332 0.21606 -0.15595 0.34598 27 1PY -0.04842 -0.00145 -0.37399 0.38486 -0.46667 28 1PZ -0.00416 0.00953 0.01542 -0.02512 0.02620 29 11 H 1S 0.00501 0.00579 0.50840 0.66928 0.08163 30 12 H 1S 0.00232 0.06110 0.00073 -0.00044 0.00324 31 13 H 1S 0.00894 0.00234 0.04600 -0.05108 0.06770 32 14 H 1S 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0.00865 34 16 H 1S 0.00317 0.50839 -0.66904 0.08184 0.50387 21 22 23 24 25 21 9 C 1S 1.10973 22 1PX -0.04115 0.99957 23 1PY 0.04519 -0.03500 1.02898 24 1PZ -0.00067 0.00120 -0.00288 1.01836 25 10 C 1S 0.32664 0.50995 -0.02058 0.03230 1.10973 26 1PX -0.50996 -0.59495 0.00850 -0.10642 0.04117 27 1PY -0.02046 -0.00833 0.13179 -0.00139 0.04518 28 1PZ -0.03230 -0.10641 0.00161 0.96762 0.00066 29 11 H 1S 0.02909 0.03370 0.00074 0.08184 -0.00584 30 12 H 1S -0.00016 0.00175 0.00214 -0.04105 0.01570 31 13 H 1S 0.56867 -0.41778 0.68306 -0.03018 -0.01954 32 14 H 1S -0.01954 -0.01719 0.00672 -0.00172 0.56867 33 15 H 1S 0.01569 0.02782 0.00023 -0.10742 -0.00015 34 16 H 1S -0.00584 -0.00458 0.00488 0.02946 0.02908 26 27 28 29 30 26 1PX 0.99959 27 1PY 0.03500 1.02897 28 1PZ 0.00119 0.00288 1.01836 29 11 H 1S 0.00458 0.00487 -0.02944 0.86747 30 12 H 1S -0.02784 0.00026 0.10741 0.01106 0.86094 31 13 H 1S 0.01719 0.00672 0.00172 -0.00801 0.00897 32 14 H 1S 0.41796 0.68295 0.03002 -0.00880 -0.00385 33 15 H 1S -0.00176 0.00215 0.04106 0.02183 -0.01257 34 16 H 1S -0.03368 0.00073 -0.08188 -0.00072 0.02183 31 32 33 34 31 13 H 1S 0.86798 32 14 H 1S -0.01712 0.86797 33 15 H 1S -0.00384 0.00899 0.86094 34 16 H 1S -0.00879 -0.00800 0.01107 0.86746 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08549 2 1PX 0.00000 1.00757 3 1PY 0.00000 0.00000 1.03960 4 1PZ 0.00000 0.00000 0.00000 1.11260 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08549 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00754 7 1PY 0.00000 1.03964 8 1PZ 0.00000 0.00000 1.11259 9 3 H 1S 0.00000 0.00000 0.00000 0.87796 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86756 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87796 12 6 H 1S 0.00000 0.86756 13 7 C 1S 0.00000 0.00000 1.08176 14 1PX 0.00000 0.00000 0.00000 1.05374 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98993 16 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13076 17 8 C 1S 0.00000 1.08177 18 1PX 0.00000 0.00000 1.05373 19 1PY 0.00000 0.00000 0.00000 0.98993 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13077 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.10973 22 1PX 0.00000 0.99957 23 1PY 0.00000 0.00000 1.02898 24 1PZ 0.00000 0.00000 0.00000 1.01836 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.10973 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.99959 27 1PY 0.00000 1.02897 28 1PZ 0.00000 0.00000 1.01836 29 11 H 1S 0.00000 0.00000 0.00000 0.86747 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86094 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86798 32 14 H 1S 0.00000 0.86797 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86746 Gross orbital populations: 1 1 1 C 1S 1.08549 2 1PX 1.00757 3 1PY 1.03960 4 1PZ 1.11260 5 2 C 1S 1.08549 6 1PX 1.00754 7 1PY 1.03964 8 1PZ 1.11259 9 3 H 1S 0.87796 10 4 H 1S 0.86756 11 5 H 1S 0.87796 12 6 H 1S 0.86756 13 7 C 1S 1.08176 14 1PX 1.05374 15 1PY 0.98993 16 1PZ 1.13076 17 8 C 1S 1.08177 18 1PX 1.05373 19 1PY 0.98993 20 1PZ 1.13077 21 9 C 1S 1.10973 22 1PX 0.99957 23 1PY 1.02898 24 1PZ 1.01836 25 10 C 1S 1.10973 26 1PX 0.99959 27 1PY 1.02897 28 1PZ 1.01836 29 11 H 1S 0.86747 30 12 H 1S 0.86094 31 13 H 1S 0.86798 32 14 H 1S 0.86797 33 15 H 1S 0.86094 34 16 H 1S 0.86746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245265 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245262 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877963 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867556 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877963 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867563 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256195 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256190 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156641 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860944 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867975 0.000000 0.000000 0.000000 14 H 0.000000 0.867973 0.000000 0.000000 15 H 0.000000 0.000000 0.860937 0.000000 16 H 0.000000 0.000000 0.000000 0.867462 Mulliken charges: 1 1 C -0.245265 2 C -0.245262 3 H 0.122037 4 H 0.132444 5 H 0.122037 6 H 0.132437 7 C -0.256195 8 C -0.256190 9 C -0.156641 10 C -0.156643 11 H 0.132534 12 H 0.139056 13 H 0.132025 14 H 0.132027 15 H 0.139063 16 H 0.132538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009209 2 C 0.009219 7 C 0.015401 8 C 0.015404 9 C -0.024616 10 C -0.024617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464411059922D+02 E-N=-2.509571454471D+02 KE=-2.116772515106D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074180 -1.102619 2 O -0.949928 -0.977660 3 O -0.943728 -0.961587 4 O -0.789554 -0.800007 5 O -0.765560 -0.783389 6 O -0.643664 -0.666755 7 O -0.613938 -0.609338 8 O -0.552660 -0.577864 9 O -0.528770 -0.535125 10 O -0.508133 -0.473785 11 O -0.486566 -0.479533 12 O -0.478256 -0.493965 13 O -0.472664 -0.473749 14 O -0.418427 -0.440333 15 O -0.411935 -0.427149 16 O -0.401298 -0.410096 17 O -0.345596 -0.370908 18 V 0.055738 -0.251852 19 V 0.151705 -0.185181 20 V 0.153768 -0.180237 21 V 0.169451 -0.180536 22 V 0.173647 -0.189196 23 V 0.182565 -0.194467 24 V 0.209043 -0.223871 25 V 0.213396 -0.229221 26 V 0.218696 -0.234944 27 V 0.224113 -0.217974 28 V 0.228369 -0.225506 29 V 0.233953 -0.211884 30 V 0.237616 -0.187456 31 V 0.239423 -0.235692 32 V 0.241700 -0.235142 33 V 0.244134 -0.229698 34 V 0.246818 -0.202483 Total kinetic energy from orbitals=-2.116772515106D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C6H10|SSS14|30-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.7305654941,-1.2089033536,0.256938 3159|C,0.6771467061,-1.1920973743,-0.3539002045|H,-1.2891893722,-2.095 3629604,-0.0931794807|H,0.6026913716,-1.1501218734,-1.4576417804|H,1.2 098542468,-2.1296364467,-0.1137196928|H,-0.6568347434,-1.3019397297,1. 3575990491|C,1.4801908653,0.0163930816,0.1535562489|C,-1.4982348433,0. 07403762,-0.100317681|C,-0.6577218649,1.3080743778,0.0520546492|C,0.67 53217412,1.2831543762,0.1512736724|H,2.391643637,0.1446283547,-0.46303 90277|H,-1.8581688836,0.017812618,-1.1493441626|H,-1.2139455825,2.2436 905748,0.0612733837|H,1.2578728506,2.1969921777,0.2530744982|H,1.83613 56159,-0.1753558514,1.1878274709|H,-2.4064762506,0.1532814088,0.529144 7414||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=6.088e-009 |RMSF=2.312e-006|Dipole=-0.0021293,-0.1460234,-0.008739|PG=C01 [X(C6H1 0)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 13:03:29 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7305654941,-1.2089033536,0.2569383159 C,0,0.6771467061,-1.1920973743,-0.3539002045 H,0,-1.2891893722,-2.0953629604,-0.0931794807 H,0,0.6026913716,-1.1501218734,-1.4576417804 H,0,1.2098542468,-2.1296364467,-0.1137196928 H,0,-0.6568347434,-1.3019397297,1.3575990491 C,0,1.4801908653,0.0163930816,0.1535562489 C,0,-1.4982348433,0.07403762,-0.100317681 C,0,-0.6577218649,1.3080743778,0.0520546492 C,0,0.6753217412,1.2831543762,0.1512736724 H,0,2.391643637,0.1446283547,-0.4630390277 H,0,-1.8581688836,0.017812618,-1.1493441626 H,0,-1.2139455825,2.2436905748,0.0612733837 H,0,1.2578728506,2.1969921777,0.2530744982 H,0,1.8361356159,-0.1753558514,1.1878274709 H,0,-2.4064762506,0.1532814088,0.5291447414 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1047 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.107 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.107 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1047 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.5372 calculate D2E/DX2 analytically ! ! R8 R(7,10) 1.5008 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(7,15) 1.1105 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.5008 calculate D2E/DX2 analytically ! ! R12 R(8,12) 1.1105 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.1079 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.337 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2724 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.6072 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.8828 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 106.3401 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 110.0914 calculate D2E/DX2 analytically ! ! A6 A(6,1,8) 109.5406 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 109.6073 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.2731 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 110.8809 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 106.342 calculate D2E/DX2 analytically ! ! A11 A(4,2,7) 109.5402 calculate D2E/DX2 analytically ! ! A12 A(5,2,7) 110.0911 calculate D2E/DX2 analytically ! ! A13 A(2,7,10) 112.5137 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 109.6982 calculate D2E/DX2 analytically ! ! A15 A(2,7,15) 109.8263 calculate D2E/DX2 analytically ! ! A16 A(10,7,11) 110.0389 calculate D2E/DX2 analytically ! ! A17 A(10,7,15) 108.6056 calculate D2E/DX2 analytically ! ! A18 A(11,7,15) 105.9408 calculate D2E/DX2 analytically ! ! A19 A(1,8,9) 112.5176 calculate D2E/DX2 analytically ! ! A20 A(1,8,12) 109.8258 calculate D2E/DX2 analytically ! ! A21 A(1,8,16) 109.6979 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 108.6058 calculate D2E/DX2 analytically ! ! A23 A(9,8,16) 110.0363 calculate D2E/DX2 analytically ! ! A24 A(12,8,16) 105.9399 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 123.4078 calculate D2E/DX2 analytically ! ! A26 A(8,9,13) 114.9247 calculate D2E/DX2 analytically ! ! A27 A(10,9,13) 121.6609 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 123.405 calculate D2E/DX2 analytically ! ! A29 A(7,10,14) 114.9262 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 121.6623 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 60.4482 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -56.2953 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,7) -178.4936 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 177.189 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 60.4455 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,7) -61.7528 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,4) -61.7512 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,5) -178.4947 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,7) 59.307 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) -44.1935 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,12) 76.912 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,16) -167.0383 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -166.4984 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,12) -45.3929 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,16) 70.6568 calculate D2E/DX2 analytically ! ! D16 D(6,1,8,9) 76.9056 calculate D2E/DX2 analytically ! ! D17 D(6,1,8,12) -161.9889 calculate D2E/DX2 analytically ! ! D18 D(6,1,8,16) -45.9392 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,10) -44.2206 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,11) -167.0663 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,15) 76.8823 calculate D2E/DX2 analytically ! ! D22 D(4,2,7,10) 76.8772 calculate D2E/DX2 analytically ! ! D23 D(4,2,7,11) -45.9685 calculate D2E/DX2 analytically ! ! D24 D(4,2,7,15) -162.0199 calculate D2E/DX2 analytically ! ! D25 D(5,2,7,10) -166.5249 calculate D2E/DX2 analytically ! ! D26 D(5,2,7,11) 70.6294 calculate D2E/DX2 analytically ! ! D27 D(5,2,7,15) -45.422 calculate D2E/DX2 analytically ! ! D28 D(2,7,10,9) 15.9345 calculate D2E/DX2 analytically ! ! D29 D(2,7,10,14) -164.9832 calculate D2E/DX2 analytically ! ! D30 D(11,7,10,9) 138.5888 calculate D2E/DX2 analytically ! ! D31 D(11,7,10,14) -42.3289 calculate D2E/DX2 analytically ! ! D32 D(15,7,10,9) -105.8642 calculate D2E/DX2 analytically ! ! D33 D(15,7,10,14) 73.2182 calculate D2E/DX2 analytically ! ! D34 D(1,8,9,10) 15.9064 calculate D2E/DX2 analytically ! ! D35 D(1,8,9,13) -165.0099 calculate D2E/DX2 analytically ! ! D36 D(12,8,9,10) -105.8943 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,13) 73.1894 calculate D2E/DX2 analytically ! ! D38 D(16,8,9,10) 138.5611 calculate D2E/DX2 analytically ! ! D39 D(16,8,9,13) -42.3552 calculate D2E/DX2 analytically ! ! D40 D(8,9,10,7) -1.4706 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,14) 179.5071 calculate D2E/DX2 analytically ! ! D42 D(13,9,10,7) 179.5056 calculate D2E/DX2 analytically ! ! D43 D(13,9,10,14) 0.4833 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730565 -1.208903 0.256938 2 6 0 0.677147 -1.192097 -0.353900 3 1 0 -1.289189 -2.095363 -0.093179 4 1 0 0.602691 -1.150122 -1.457642 5 1 0 1.209854 -2.129636 -0.113720 6 1 0 -0.656835 -1.301940 1.357599 7 6 0 1.480191 0.016393 0.153556 8 6 0 -1.498235 0.074038 -0.100318 9 6 0 -0.657722 1.308074 0.052055 10 6 0 0.675322 1.283154 0.151274 11 1 0 2.391644 0.144628 -0.463039 12 1 0 -1.858169 0.017813 -1.149344 13 1 0 -1.213946 2.243691 0.061273 14 1 0 1.257873 2.196992 0.253074 15 1 0 1.836136 -0.175356 1.187827 16 1 0 -2.406476 0.153281 0.529145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534620 0.000000 3 H 1.104741 2.179528 0.000000 4 H 2.172743 1.107046 2.516833 0.000000 5 H 2.179533 1.104737 2.499363 1.770373 0.000000 6 H 1.107044 2.172741 1.770353 3.087885 2.516821 7 C 2.529720 1.537154 3.491398 2.174102 2.179441 8 C 1.537168 2.529760 2.179461 2.784742 3.491433 9 C 2.526353 2.863133 3.464568 3.148103 3.915760 10 C 2.863221 2.526277 3.915794 2.917999 3.464547 11 H 3.478305 2.176751 4.324684 2.421975 2.586683 12 H 2.180356 2.919664 2.429966 2.741341 3.885463 13 H 3.491754 3.943759 4.342454 4.138265 5.003141 14 H 3.943859 3.491646 5.003172 3.815624 4.342414 15 H 2.919371 2.180354 3.885236 3.077346 2.430116 16 H 2.176768 3.478296 2.586894 3.834224 4.324677 6 7 8 9 10 6 H 0.000000 7 C 2.784708 0.000000 8 C 2.174118 2.989782 0.000000 9 C 2.918325 2.499883 1.500842 0.000000 10 C 3.148424 1.500834 2.499922 1.336963 0.000000 11 H 3.834123 1.107872 3.907391 3.304173 2.149275 12 H 3.077290 3.583601 1.110482 2.132887 3.116291 13 H 3.816062 3.496819 2.194157 1.088507 2.121335 14 H 4.138672 2.194161 3.496849 2.121341 1.088498 15 H 2.740970 1.110487 3.583231 3.116066 2.132882 16 H 2.421828 3.907171 1.107883 2.149257 3.304070 11 12 13 14 15 11 H 0.000000 12 H 4.306739 0.000000 13 H 4.204907 2.614412 0.000000 14 H 2.451622 4.052816 2.479688 0.000000 15 H 1.770971 4.375794 4.052642 2.614610 0.000000 16 H 4.899639 1.770965 2.451702 4.204809 4.305998 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 -0.701151 -1.193778 0.311929 2 6 0 0.700875 -1.193862 -0.312077 3 1 0 -1.249745 -2.107428 0.020823 4 1 0 0.616351 -1.219266 -1.415599 5 1 0 1.249265 -2.107705 -0.021211 6 1 0 -0.616631 -1.219533 1.415441 7 6 0 1.490498 0.054090 0.114484 8 6 0 -1.490520 0.054476 -0.114267 9 6 0 -0.666852 1.307138 -0.044021 10 6 0 0.667215 1.306979 0.043928 11 1 0 2.394658 0.157895 -0.517259 12 1 0 -1.858578 -0.069675 -1.154599 13 1 0 -1.236588 2.233701 -0.085609 14 1 0 1.237203 2.233386 0.085309 15 1 0 1.858064 -0.070204 1.154978 16 1 0 -2.394390 0.158572 0.517862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111322 4.5413054 2.5446873 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.324982965681 -2.255914055648 0.589460912529 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.324461788419 -2.256071598636 -0.589739527827 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 H3 Shell 3 S 6 bf 9 - 9 -2.361674895653 -3.982461489092 0.039348856186 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 H4 Shell 4 S 6 bf 10 - 10 1.164734368310 -2.304078148623 -2.675094329753 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 H5 Shell 5 S 6 bf 11 - 11 2.360768743642 -3.982984555729 -0.040082837190 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 H6 Shell 6 S 6 bf 12 - 12 -1.165264644400 -2.304583749648 2.674796788445 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 C7 Shell 7 SP 6 bf 13 - 16 2.816632841745 0.102214601686 0.216344066199 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 C8 Shell 8 SP 6 bf 17 - 20 -2.816674395978 0.102944520612 -0.215933828565 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 C9 Shell 9 SP 6 bf 21 - 24 -1.260167952590 2.470133322974 -0.083187039897 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 C10 Shell 10 SP 6 bf 25 - 28 1.260853941460 2.469831853497 0.083012346517 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 H11 Shell 11 S 6 bf 29 - 29 4.525247692133 0.298378500514 -0.977477205429 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.512202653482 -0.131665763139 -2.181876264705 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.336812543212 4.221083675150 -0.161777603361 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.337974840101 4.220487659843 0.161211193793 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.511231471938 -0.132666291560 2.182592788612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -4.524741923622 0.299658295367 0.978617039670 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 146.4411059922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisatio 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618508314011E-02 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64366 -0.61394 -0.55266 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94993 -0.94373 -0.78955 -0.76556 1 1 C 1S 0.37250 0.22647 -0.36346 -0.20707 0.36621 2 1PX 0.04602 -0.15029 -0.06394 -0.15558 -0.16482 3 1PY 0.07605 0.07422 0.06413 0.15984 -0.05113 4 1PZ -0.04218 -0.00835 0.02666 -0.00493 0.11790 5 2 C 1S 0.37252 -0.22641 -0.36347 -0.20708 -0.36621 6 1PX -0.04599 -0.15031 0.06394 0.15562 -0.16481 7 1PY 0.07606 -0.07419 0.06411 0.15980 0.05114 8 1PZ 0.04220 -0.00837 -0.02667 0.00500 0.11790 9 3 H 1S 0.13758 0.11152 -0.18051 -0.12501 0.22125 10 4 H 1S 0.15403 -0.08946 -0.15305 -0.10280 -0.22758 11 5 H 1S 0.13759 -0.11149 -0.18052 -0.12500 -0.22125 12 6 H 1S 0.15402 0.08949 -0.15306 -0.10278 0.22760 13 7 C 1S 0.35177 -0.47037 0.01433 0.37329 0.06234 14 1PX -0.09827 -0.01246 -0.01791 0.14533 0.01424 15 1PY -0.01018 -0.00212 0.18625 0.02900 0.26156 16 1PZ -0.01706 0.01386 0.01430 0.02722 0.08790 17 8 C 1S 0.35174 0.47040 0.01439 0.37327 -0.06236 18 1PX 0.09826 -0.01247 0.01796 -0.14533 0.01419 19 1PY -0.01020 0.00210 0.18625 0.02904 -0.26158 20 1PZ 0.01703 0.01384 -0.01430 -0.02716 0.08788 21 9 C 1S 0.33877 0.20504 0.45368 -0.18041 -0.25645 22 1PX 0.06328 -0.16366 0.13820 -0.22765 0.18874 23 1PY -0.09561 -0.08121 0.05780 -0.17466 -0.01226 24 1PZ 0.00421 -0.00983 0.00669 -0.01881 0.04219 25 10 C 1S 0.33878 -0.20508 0.45366 -0.18040 0.25647 26 1PX -0.06330 -0.16362 -0.13820 0.22761 0.18872 27 1PY -0.09560 0.08124 0.05785 -0.17472 0.01224 28 1PZ -0.00419 -0.00985 -0.00669 0.01887 0.04220 29 11 H 1S 0.12828 -0.22265 0.00404 0.22803 0.01977 30 12 H 1S 0.13931 0.20672 -0.00148 0.20596 -0.06218 31 13 H 1S 0.10638 0.10335 0.19806 -0.09726 -0.18344 32 14 H 1S 0.10639 -0.10337 0.19805 -0.09725 0.18345 33 15 H 1S 0.13934 -0.20669 -0.00151 0.20596 0.06218 34 16 H 1S 0.12827 0.22266 0.00408 0.22802 -0.01978 6 7 8 9 10 O O O O O Eigenvalues -- -0.64366 -0.61394 -0.55266 -0.52877 -0.50813 1 1 C 1S 0.13326 0.01384 -0.12672 -0.00858 -0.04562 2 1PX 0.06075 -0.12894 0.14897 0.20591 -0.30956 3 1PY -0.05477 -0.26607 0.16444 -0.14190 -0.02817 4 1PZ 0.29148 0.03625 0.23910 -0.26217 -0.05547 5 2 C 1S -0.13327 0.01383 0.12673 -0.00847 -0.04560 6 1PX 0.06071 0.12891 0.14901 -0.20588 0.30956 7 1PY 0.05468 -0.26609 -0.16446 -0.14205 -0.02828 8 1PZ 0.29153 -0.03625 0.23889 0.26221 0.05547 9 3 H 1S 0.02317 0.19008 -0.25648 0.05746 0.11949 10 4 H 1S -0.25371 0.03051 -0.11165 -0.17186 -0.07834 11 5 H 1S -0.02319 0.19010 0.25643 0.05763 0.11952 12 6 H 1S 0.25368 0.03057 0.11177 -0.17185 -0.07835 13 7 C 1S 0.16409 0.00408 -0.11729 0.00852 0.02498 14 1PX 0.11773 0.31393 -0.20614 -0.04381 0.11086 15 1PY -0.16419 -0.00027 -0.06490 0.06027 -0.30172 16 1PZ 0.19088 0.01226 0.25300 0.44375 0.10588 17 8 C 1S -0.16411 0.00406 0.11727 0.00861 0.02499 18 1PX 0.11784 -0.31389 -0.20613 0.04353 -0.11100 19 1PY 0.16413 -0.00015 0.06492 0.06029 -0.30171 20 1PZ 0.19078 -0.01225 0.25340 -0.44356 -0.10590 21 9 C 1S 0.25452 0.01574 -0.14197 0.00062 -0.00383 22 1PX -0.17409 -0.18376 0.06967 -0.06676 0.46462 23 1PY 0.10003 0.36183 -0.11023 -0.01721 0.04193 24 1PZ 0.06528 -0.01106 0.15683 -0.08695 0.01309 25 10 C 1S -0.25451 0.01572 0.14196 0.00076 -0.00381 26 1PX -0.17418 0.18385 0.06962 0.06681 -0.46460 27 1PY -0.09998 0.36178 0.11031 -0.01712 0.04204 28 1PZ 0.06531 0.01099 0.15672 0.08711 -0.01314 29 11 H 1S 0.05866 0.16969 -0.28151 -0.20108 0.01248 30 12 H 1S -0.22965 0.08182 -0.06696 0.28335 0.13607 31 13 H 1S 0.23655 0.27345 -0.17102 0.01760 -0.16171 32 14 H 1S -0.23658 0.27344 0.17102 0.01776 -0.16171 33 15 H 1S 0.22968 0.08176 0.06678 0.28341 0.13602 34 16 H 1S -0.05868 0.16961 0.28169 -0.20089 0.01246 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 1 1 C 1S 0.06609 -0.01042 0.04030 -0.03223 -0.00505 2 1PX 0.09585 -0.15572 -0.00816 -0.27676 0.36213 3 1PY 0.39104 0.03191 0.28866 0.04208 -0.00622 4 1PZ -0.08556 -0.31735 -0.03417 0.38979 0.24510 5 2 C 1S 0.06608 0.01050 -0.04029 -0.03223 -0.00505 6 1PX -0.09559 -0.15585 -0.00827 0.27677 -0.36211 7 1PY 0.39105 -0.03139 -0.28864 0.04186 -0.00611 8 1PZ 0.08600 -0.31734 -0.03413 -0.38975 -0.24508 9 3 H 1S -0.23258 0.09832 -0.15571 -0.01631 -0.20824 10 4 H 1S -0.02942 0.24707 0.01024 0.29053 0.23081 11 5 H 1S -0.23246 -0.09858 0.15572 -0.01611 -0.20820 12 6 H 1S -0.02917 -0.24705 -0.01032 0.29055 0.23083 13 7 C 1S 0.01579 0.01641 -0.09651 -0.01735 -0.03028 14 1PX -0.04421 0.01570 0.45968 -0.16646 0.29119 15 1PY -0.32310 0.09570 0.00633 -0.00870 0.07671 16 1PZ 0.03154 0.35516 0.04791 0.24055 0.11497 17 8 C 1S 0.01581 -0.01639 0.09652 -0.01732 -0.03027 18 1PX 0.04408 0.01570 0.45970 0.16647 -0.29116 19 1PY -0.32301 -0.09609 -0.00648 -0.00894 0.07677 20 1PZ -0.03195 0.35515 0.04783 -0.24055 -0.11498 21 9 C 1S -0.07105 0.03473 0.04216 0.00513 -0.02503 22 1PX -0.04370 -0.03532 -0.00534 -0.11850 0.23163 23 1PY 0.33646 0.07393 -0.28150 -0.00756 0.03069 24 1PZ -0.00866 0.26866 0.01353 -0.06575 -0.00294 25 10 C 1S -0.07101 -0.03484 -0.04214 0.00512 -0.02503 26 1PX 0.04384 -0.03537 -0.00529 0.11849 -0.23162 27 1PY 0.33653 -0.07340 0.28148 -0.00766 0.03076 28 1PZ 0.00821 0.26868 0.01348 0.06572 0.00284 29 11 H 1S -0.05380 -0.12885 0.21936 -0.23904 0.13727 30 12 H 1S 0.04756 -0.25453 -0.09866 0.13988 0.15147 31 13 H 1S 0.19564 0.07660 -0.16569 0.05368 -0.10151 32 14 H 1S 0.19572 -0.07638 0.16568 0.05361 -0.10151 33 15 H 1S 0.04729 0.25460 0.09857 0.13994 0.15138 34 16 H 1S -0.05394 0.12891 -0.21930 -0.23908 0.13718 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S 0.01655 -0.00367 -0.02053 0.11122 0.05655 2 1PX -0.00497 0.04033 0.01797 -0.13088 0.54886 3 1PY 0.33761 -0.03782 -0.03029 0.30822 -0.19280 4 1PZ 0.04182 0.04006 0.01116 -0.08395 -0.09605 5 2 C 1S -0.01653 0.00370 -0.02056 0.11111 -0.05669 6 1PX -0.00518 0.04034 -0.01802 0.13144 0.54876 7 1PY -0.33764 0.03788 -0.03034 0.30827 0.19238 8 1PZ 0.04195 0.04005 -0.01118 0.08389 -0.09609 9 3 H 1S -0.24246 0.00101 -0.00176 0.14614 0.07992 10 4 H 1S -0.03868 -0.04044 0.00443 0.00866 -0.00177 11 5 H 1S 0.24248 -0.00106 -0.00175 0.14609 -0.08004 12 6 H 1S 0.03851 0.04046 0.00443 0.00870 0.00176 13 7 C 1S 0.00211 0.00038 0.00801 -0.01875 -0.11411 14 1PX -0.00706 0.01552 -0.00964 0.01703 0.23299 15 1PY 0.38143 0.00595 -0.01534 0.47168 0.17642 16 1PZ -0.03450 -0.21401 0.01014 0.06428 0.06428 17 8 C 1S -0.00210 -0.00039 0.00800 -0.01868 0.11420 18 1PX -0.00723 0.01548 0.00962 -0.01674 0.23309 19 1PY -0.38140 -0.00598 -0.01533 0.47159 -0.17687 20 1PZ -0.03438 -0.21403 -0.01015 -0.06424 0.06429 21 9 C 1S -0.00560 0.00022 0.00088 -0.09780 -0.01326 22 1PX 0.02674 -0.03991 -0.04914 0.10131 0.11271 23 1PY 0.33265 0.00764 -0.00007 0.27048 0.02596 24 1PZ -0.03189 0.62641 0.68991 0.03727 -0.00042 25 10 C 1S 0.00561 -0.00022 0.00088 -0.09777 0.01328 26 1PX 0.02663 -0.03993 0.04914 -0.10117 0.11274 27 1PY -0.33269 -0.00749 -0.00024 0.27046 -0.02612 28 1PZ -0.03182 0.62642 -0.68991 -0.03735 -0.00042 29 11 H 1S 0.04342 0.13317 -0.08198 -0.01081 -0.13892 30 12 H 1S 0.06505 0.18921 0.11214 0.00749 0.03377 31 13 H 1S 0.24168 0.00385 0.00200 -0.15881 0.07883 32 14 H 1S -0.24169 -0.00386 0.00200 -0.15885 -0.07870 33 15 H 1S -0.06515 -0.18922 0.11216 0.00748 -0.03370 34 16 H 1S -0.04333 -0.13323 -0.08202 -0.01068 0.13892 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21340 1 1 C 1S -0.20439 0.12863 -0.19090 -0.10850 -0.02811 2 1PX -0.07813 -0.12088 -0.18690 -0.21443 -0.07793 3 1PY -0.25409 0.23928 -0.08555 -0.21052 -0.07324 4 1PZ 0.23633 -0.11064 0.29492 -0.10294 -0.15197 5 2 C 1S 0.20445 0.12851 0.19089 0.10852 -0.02827 6 1PX -0.07802 0.12114 -0.18687 -0.21420 0.07823 7 1PY 0.25418 0.23917 0.08556 0.21043 -0.07353 8 1PZ 0.23644 0.11061 0.29495 -0.10255 0.15210 9 3 H 1S -0.03363 0.01096 0.09416 -0.23196 -0.12317 10 4 H 1S 0.11203 0.03991 0.18307 -0.22301 0.18756 11 5 H 1S 0.03366 0.01092 -0.09412 0.23161 -0.12344 12 6 H 1S -0.11204 0.03991 -0.18305 0.22336 0.18725 13 7 C 1S -0.01160 -0.25470 -0.14201 -0.01930 0.01418 14 1PX -0.04318 0.40705 0.26193 0.17425 -0.15934 15 1PY 0.43487 -0.04402 -0.12543 0.04994 -0.01454 16 1PZ 0.08183 0.14263 0.14932 -0.26733 0.38593 17 8 C 1S 0.01152 -0.25468 0.14202 0.01932 0.01419 18 1PX -0.04344 -0.40705 0.26203 0.17428 0.15901 19 1PY -0.43481 -0.04378 0.12541 -0.04999 -0.01452 20 1PZ 0.08178 -0.14246 0.14921 -0.26789 -0.38561 21 9 C 1S 0.17034 0.16447 -0.10559 0.05472 -0.03616 22 1PX -0.17951 -0.12862 0.29061 0.17632 0.01753 23 1PY -0.22475 -0.28729 0.15665 -0.03088 0.01966 24 1PZ -0.02112 0.02400 0.00928 0.03870 0.08692 25 10 C 1S -0.17030 0.16452 0.10557 -0.05469 -0.03596 26 1PX -0.17941 0.12865 0.29055 0.17636 -0.01791 27 1PY 0.22473 -0.28741 -0.15670 0.03091 0.01952 28 1PZ -0.02122 -0.02394 0.00930 0.03857 -0.08698 29 11 H 1S 0.07345 -0.06491 0.00762 -0.28993 0.34335 30 12 H 1S 0.00860 -0.10250 0.16309 -0.22883 -0.33437 31 13 H 1S -0.05041 0.05808 0.13514 0.07792 0.02202 32 14 H 1S 0.05042 0.05805 -0.13515 -0.07801 0.02218 33 15 H 1S -0.00865 -0.10253 -0.16310 0.22838 -0.33470 34 16 H 1S -0.07349 -0.06485 -0.00764 0.29033 0.34296 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12870 -0.01837 -0.05140 0.03211 0.14529 2 1PX 0.14934 -0.07363 0.01646 -0.13681 -0.04002 3 1PY 0.21183 -0.23738 -0.08460 -0.07570 -0.14672 4 1PZ 0.18850 -0.25285 0.02694 -0.23817 0.06351 5 2 C 1S -0.12865 0.01846 0.05139 0.03219 -0.14524 6 1PX -0.14944 -0.07343 0.01643 0.13683 -0.03991 7 1PY 0.21215 0.23731 0.08463 -0.07599 0.14667 8 1PZ -0.18869 -0.25259 0.02688 0.23819 0.06366 9 3 H 1S 0.37403 -0.27151 -0.00191 -0.19439 -0.19176 10 4 H 1S -0.12415 -0.26829 -0.01036 0.19538 0.14804 11 5 H 1S 0.37432 0.27122 0.00200 -0.19461 0.19164 12 6 H 1S -0.12384 0.26843 0.01029 0.19539 -0.14798 13 7 C 1S -0.12635 -0.04590 -0.28330 -0.06859 0.03457 14 1PX -0.11457 -0.02575 -0.01730 -0.02597 0.19943 15 1PY -0.02089 -0.04421 -0.01989 0.15817 -0.03647 16 1PZ 0.08103 0.31895 -0.08078 -0.14719 -0.01521 17 8 C 1S -0.12635 0.04599 0.28335 -0.06859 -0.03463 18 1PX 0.11459 -0.02572 -0.01741 0.02591 0.19942 19 1PY -0.02091 0.04426 0.01988 0.15811 0.03653 20 1PZ -0.08097 0.31908 -0.08074 0.14711 -0.01507 21 9 C 1S -0.14899 -0.04726 -0.43910 -0.23767 -0.07828 22 1PX 0.10288 0.01372 -0.26853 0.19620 -0.32192 23 1PY -0.15995 0.02597 -0.01144 -0.16118 0.32289 24 1PZ 0.02454 -0.02543 -0.01023 -0.01093 -0.01680 25 10 C 1S -0.14902 0.04729 0.43911 -0.23767 0.07808 26 1PX -0.10281 0.01373 -0.26854 -0.19606 -0.32217 27 1PY -0.15989 -0.02591 0.01149 -0.16080 -0.32296 28 1PZ -0.02450 -0.02539 -0.01023 0.01098 -0.01671 29 11 H 1S 0.21515 0.23376 0.16115 -0.03307 -0.16135 30 12 H 1S 0.03808 0.25080 -0.25763 0.18208 0.06385 31 13 H 1S 0.28720 0.02364 0.20999 0.36685 -0.32554 32 14 H 1S 0.28713 -0.02373 -0.20998 0.36653 0.32586 33 15 H 1S 0.03797 -0.25079 0.25760 0.18218 -0.06362 34 16 H 1S 0.21512 -0.23398 -0.16124 -0.03315 0.16125 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S -0.00622 0.38481 -0.36147 -0.11610 2 1PX 0.05953 -0.00733 0.12250 -0.05377 3 1PY -0.01821 -0.10900 0.09231 0.10918 4 1PZ 0.08642 0.07686 -0.25039 -0.03895 5 2 C 1S -0.00636 -0.38462 -0.36169 0.11611 6 1PX -0.05952 -0.00723 -0.12249 -0.05381 7 1PY -0.01815 0.10892 0.09232 -0.10916 8 1PZ -0.08641 0.07676 0.25046 -0.03903 9 3 H 1S 0.04489 -0.29749 0.25470 0.10298 10 4 H 1S -0.05727 0.31208 0.41661 -0.10825 11 5 H 1S 0.04499 0.29735 0.25486 -0.10297 12 6 H 1S -0.05736 -0.31230 0.41642 0.10821 13 7 C 1S 0.37877 0.10745 0.07027 0.30944 14 1PX 0.18808 -0.06595 0.03338 0.17656 15 1PY 0.04357 -0.05301 -0.08492 0.02553 16 1PZ 0.09200 -0.01179 -0.09183 0.05255 17 8 C 1S 0.37873 -0.10757 0.07019 -0.30937 18 1PX -0.18814 -0.06585 -0.03341 0.17653 19 1PY 0.04365 0.05305 -0.08490 -0.02559 20 1PZ -0.09198 -0.01181 0.09182 0.05247 21 9 C 1S -0.14760 -0.06197 0.04991 -0.23643 22 1PX 0.14481 0.09683 -0.04297 -0.23025 23 1PY -0.02938 -0.23135 0.03664 -0.20098 24 1PZ 0.02342 0.01044 -0.02338 -0.01837 25 10 C 1S -0.14772 0.06200 0.04994 0.23644 26 1PX -0.14468 0.09693 0.04298 -0.23019 27 1PY -0.02930 0.23134 0.03674 0.20105 28 1PZ -0.02341 0.01039 0.02339 -0.01843 29 11 H 1S -0.30973 -0.03053 -0.10591 -0.25770 30 12 H 1S -0.34382 0.04475 -0.00532 0.25730 31 13 H 1S 0.18927 0.24410 -0.07379 0.18788 32 14 H 1S 0.18927 -0.24416 -0.07389 -0.18790 33 15 H 1S -0.34379 -0.04468 -0.00535 -0.25737 34 16 H 1S -0.30969 0.03069 -0.10588 0.25762 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08549 2 1PX -0.01504 1.00757 3 1PY -0.03553 0.03967 1.03960 4 1PZ 0.02748 0.02914 0.03516 1.11260 5 2 C 1S 0.20061 0.40142 0.01658 -0.18183 1.08549 6 1PX -0.40142 -0.60104 -0.00798 0.31591 0.01503 7 1PY 0.01662 0.00805 0.08801 -0.00255 -0.03553 8 1PZ 0.18183 0.31590 0.00252 -0.06741 -0.02750 9 3 H 1S 0.51238 -0.41671 -0.68742 -0.25540 -0.00980 10 4 H 1S 0.00274 -0.00587 0.00614 0.00808 0.50640 11 5 H 1S -0.00980 -0.00538 -0.00663 0.00638 0.51238 12 6 H 1S 0.50640 0.07854 0.00683 0.84299 0.00274 13 7 C 1S -0.00373 -0.00562 -0.00607 -0.01209 0.20018 14 1PX 0.00568 0.01582 -0.00741 -0.00723 -0.24390 15 1PY 0.00298 0.01826 0.01371 0.00463 -0.34578 16 1PZ -0.00952 -0.00455 0.01157 0.00092 -0.11796 17 8 C 1S 0.20018 -0.21021 0.36599 -0.12917 -0.00372 18 1PX 0.24384 -0.13410 0.36017 -0.12673 -0.00568 19 1PY -0.34586 0.33472 -0.45924 0.19236 0.00298 20 1PZ 0.11785 -0.12111 0.18540 0.00725 0.00951 21 9 C 1S -0.00004 -0.00662 -0.00628 -0.00627 -0.02270 22 1PX -0.00431 0.01039 0.01222 0.00396 -0.00739 23 1PY 0.00578 -0.01065 0.01736 -0.00013 0.01466 24 1PZ 0.00311 0.00757 0.00773 -0.00845 0.01529 25 10 C 1S -0.02270 -0.00672 -0.01597 0.01129 -0.00004 26 1PX 0.00740 -0.02200 0.01602 -0.00227 0.00431 27 1PY 0.01465 0.01605 0.00095 -0.01015 0.00578 28 1PZ -0.01527 0.01365 -0.01870 0.00682 -0.00311 29 11 H 1S 0.03356 0.05798 -0.00132 -0.01730 -0.00942 30 12 H 1S 0.00228 0.00767 -0.00111 0.00845 -0.00161 31 13 H 1S 0.03288 -0.03021 0.05195 -0.01595 0.00915 32 14 H 1S 0.00915 0.00195 0.00383 -0.00498 0.03287 33 15 H 1S -0.00163 -0.00449 0.00535 -0.00142 0.00228 34 16 H 1S -0.00942 -0.00299 -0.00845 0.00448 0.03355 6 7 8 9 10 6 1PX 1.00754 7 1PY -0.03967 1.03964 8 1PZ 0.02912 -0.03518 1.11259 9 3 H 1S 0.00538 -0.00663 -0.00638 0.87796 10 4 H 1S -0.07853 0.00708 -0.84299 -0.00652 0.86756 11 5 H 1S 0.41655 -0.68759 0.25521 -0.00374 0.01558 12 6 H 1S 0.00587 0.00614 -0.00808 0.01558 0.06391 13 7 C 1S 0.21029 0.36590 0.12927 0.03533 0.00030 14 1PX -0.13424 -0.36018 -0.12687 -0.03328 0.00098 15 1PY -0.33477 -0.45899 -0.19247 -0.05110 0.00636 16 1PZ -0.12124 -0.18552 0.00715 -0.01383 0.00802 17 8 C 1S 0.00562 -0.00608 0.01208 -0.01011 -0.00901 18 1PX 0.01581 0.00741 -0.00723 -0.01047 -0.00386 19 1PY -0.01826 0.01372 -0.00462 0.00311 0.01295 20 1PZ -0.00456 -0.01157 0.00092 -0.00169 -0.00688 21 9 C 1S 0.00672 -0.01596 -0.01130 0.03627 0.00057 22 1PX -0.02201 -0.01602 -0.00227 -0.02946 0.00332 23 1PY -0.01605 0.00095 0.01016 -0.04840 -0.00145 24 1PZ 0.01368 0.01874 0.00684 0.00418 -0.00953 25 10 C 1S 0.00662 -0.00628 0.00628 0.00967 -0.00162 26 1PX 0.01039 -0.01221 0.00396 -0.00075 -0.00380 27 1PY 0.01065 0.01735 0.00013 -0.00545 0.00191 28 1PZ 0.00757 -0.00775 -0.00845 0.00489 0.00794 29 11 H 1S 0.00299 -0.00845 -0.00448 -0.01137 -0.01283 30 12 H 1S 0.00448 0.00536 0.00143 -0.01440 0.01038 31 13 H 1S -0.00195 0.00383 0.00498 -0.01101 -0.00045 32 14 H 1S 0.03022 0.05193 0.01596 0.00894 0.00235 33 15 H 1S -0.00767 -0.00110 -0.00845 0.00233 0.06111 34 16 H 1S -0.05798 -0.00132 0.01729 0.00502 0.00579 11 12 13 14 15 11 5 H 1S 0.87796 12 6 H 1S -0.00652 0.86756 13 7 C 1S -0.01011 -0.00902 1.08176 14 1PX 0.01047 0.00387 0.04522 1.05374 15 1PY 0.00311 0.01295 -0.00929 0.00678 0.98993 16 1PZ 0.00170 0.00688 0.01069 -0.02103 -0.01997 17 8 C 1S 0.03533 0.00030 -0.01993 0.02068 -0.00822 18 1PX 0.03327 -0.00098 -0.02068 0.02056 -0.00836 19 1PY -0.05111 0.00636 -0.00821 0.00835 -0.02740 20 1PZ 0.01382 -0.00802 -0.00413 0.00450 0.00057 21 9 C 1S 0.00967 -0.00160 0.00064 0.00968 -0.00127 22 1PX 0.00075 0.00378 -0.00822 0.02025 -0.02485 23 1PY -0.00545 0.00189 0.00950 0.00432 0.01303 24 1PZ -0.00491 -0.00795 -0.00394 0.01092 0.00427 25 10 C 1S 0.03628 0.00057 0.23080 -0.28228 0.39323 26 1PX 0.02945 -0.00332 0.21606 -0.15595 0.34598 27 1PY -0.04842 -0.00145 -0.37399 0.38486 -0.46667 28 1PZ -0.00416 0.00953 0.01542 -0.02512 0.02620 29 11 H 1S 0.00501 0.00579 0.50840 0.66928 0.08163 30 12 H 1S 0.00232 0.06110 0.00073 -0.00044 0.00324 31 13 H 1S 0.00894 0.00234 0.04600 -0.05108 0.06770 32 14 H 1S -0.01101 -0.00045 -0.02031 0.01853 -0.02249 33 15 H 1S -0.01438 0.01038 0.50234 0.25373 -0.10184 34 16 H 1S -0.01137 -0.01284 0.00648 -0.00512 -0.00095 16 17 18 19 20 16 1PZ 1.13076 17 8 C 1S 0.00414 1.08177 18 1PX 0.00451 -0.04522 1.05373 19 1PY -0.00057 -0.00928 -0.00679 0.98993 20 1PZ 0.00469 -0.01067 -0.02100 0.01997 1.13077 21 9 C 1S -0.00112 0.23081 0.28241 0.39314 0.03082 22 1PX 0.00461 -0.21616 -0.15617 -0.34606 -0.03040 23 1PY -0.00016 -0.37393 -0.38499 -0.46645 -0.04548 24 1PZ -0.07085 -0.01534 -0.02503 -0.02604 0.14618 25 10 C 1S -0.03093 0.00064 -0.00968 -0.00127 0.00111 26 1PX -0.03048 0.00822 0.02026 0.02485 0.00461 27 1PY 0.04565 0.00950 -0.00431 0.01302 0.00014 28 1PZ 0.14616 0.00393 0.01091 -0.00428 -0.07086 29 11 H 1S -0.50358 0.00648 0.00512 -0.00095 -0.00317 30 12 H 1S -0.00864 0.50234 -0.25410 -0.10174 -0.79622 31 13 H 1S -0.00576 -0.02031 -0.01854 -0.02248 -0.00530 32 14 H 1S 0.00531 0.04600 0.05110 0.06768 0.00574 33 15 H 1S 0.79633 0.00073 0.00044 0.00324 0.00865 34 16 H 1S 0.00317 0.50839 -0.66904 0.08184 0.50387 21 22 23 24 25 21 9 C 1S 1.10973 22 1PX -0.04115 0.99957 23 1PY 0.04519 -0.03500 1.02898 24 1PZ -0.00067 0.00120 -0.00288 1.01836 25 10 C 1S 0.32664 0.50995 -0.02058 0.03230 1.10973 26 1PX -0.50996 -0.59495 0.00850 -0.10642 0.04117 27 1PY -0.02046 -0.00833 0.13179 -0.00139 0.04518 28 1PZ -0.03230 -0.10641 0.00161 0.96762 0.00066 29 11 H 1S 0.02909 0.03370 0.00074 0.08184 -0.00584 30 12 H 1S -0.00016 0.00175 0.00214 -0.04105 0.01570 31 13 H 1S 0.56867 -0.41778 0.68306 -0.03018 -0.01954 32 14 H 1S -0.01954 -0.01719 0.00672 -0.00172 0.56867 33 15 H 1S 0.01569 0.02782 0.00023 -0.10742 -0.00015 34 16 H 1S -0.00584 -0.00458 0.00488 0.02946 0.02908 26 27 28 29 30 26 1PX 0.99959 27 1PY 0.03500 1.02897 28 1PZ 0.00119 0.00288 1.01836 29 11 H 1S 0.00458 0.00487 -0.02944 0.86747 30 12 H 1S -0.02784 0.00026 0.10741 0.01106 0.86094 31 13 H 1S 0.01719 0.00672 0.00172 -0.00801 0.00897 32 14 H 1S 0.41796 0.68295 0.03002 -0.00880 -0.00385 33 15 H 1S -0.00176 0.00215 0.04106 0.02183 -0.01257 34 16 H 1S -0.03368 0.00073 -0.08188 -0.00072 0.02183 31 32 33 34 31 13 H 1S 0.86798 32 14 H 1S -0.01712 0.86797 33 15 H 1S -0.00384 0.00899 0.86094 34 16 H 1S -0.00879 -0.00800 0.01107 0.86746 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08549 2 1PX 0.00000 1.00757 3 1PY 0.00000 0.00000 1.03960 4 1PZ 0.00000 0.00000 0.00000 1.11260 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08549 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00754 7 1PY 0.00000 1.03964 8 1PZ 0.00000 0.00000 1.11259 9 3 H 1S 0.00000 0.00000 0.00000 0.87796 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86756 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 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11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13076 17 8 C 1S 0.00000 1.08177 18 1PX 0.00000 0.00000 1.05373 19 1PY 0.00000 0.00000 0.00000 0.98993 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13077 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.10973 22 1PX 0.00000 0.99957 23 1PY 0.00000 0.00000 1.02898 24 1PZ 0.00000 0.00000 0.00000 1.01836 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.10973 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.99959 27 1PY 0.00000 1.02897 28 1PZ 0.00000 0.00000 1.01836 29 11 H 1S 0.00000 0.00000 0.00000 0.86747 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86094 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86798 32 14 H 1S 0.00000 0.86797 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86746 Gross orbital populations: 1 1 1 C 1S 1.08549 2 1PX 1.00757 3 1PY 1.03960 4 1PZ 1.11260 5 2 C 1S 1.08549 6 1PX 1.00754 7 1PY 1.03964 8 1PZ 1.11259 9 3 H 1S 0.87796 10 4 H 1S 0.86756 11 5 H 1S 0.87796 12 6 H 1S 0.86756 13 7 C 1S 1.08176 14 1PX 1.05374 15 1PY 0.98993 16 1PZ 1.13076 17 8 C 1S 1.08177 18 1PX 1.05373 19 1PY 0.98993 20 1PZ 1.13077 21 9 C 1S 1.10973 22 1PX 0.99957 23 1PY 1.02898 24 1PZ 1.01836 25 10 C 1S 1.10973 26 1PX 0.99959 27 1PY 1.02897 28 1PZ 1.01836 29 11 H 1S 0.86747 30 12 H 1S 0.86094 31 13 H 1S 0.86798 32 14 H 1S 0.86797 33 15 H 1S 0.86094 34 16 H 1S 0.86746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245265 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245262 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877963 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867556 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877963 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867563 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256195 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256190 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156641 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860944 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867975 0.000000 0.000000 0.000000 14 H 0.000000 0.867973 0.000000 0.000000 15 H 0.000000 0.000000 0.860937 0.000000 16 H 0.000000 0.000000 0.000000 0.867462 Mulliken charges: 1 1 C -0.245265 2 C -0.245262 3 H 0.122037 4 H 0.132444 5 H 0.122037 6 H 0.132437 7 C -0.256195 8 C -0.256190 9 C -0.156641 10 C -0.156643 11 H 0.132534 12 H 0.139056 13 H 0.132025 14 H 0.132027 15 H 0.139063 16 H 0.132538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009209 2 C 0.009219 7 C 0.015401 8 C 0.015404 9 C -0.024616 10 C -0.024617 APT charges: 1 1 C -0.217285 2 C -0.217283 3 H 0.113934 4 H 0.117542 5 H 0.113934 6 H 0.117535 7 C -0.292140 8 C -0.292149 9 C -0.129105 10 C -0.129124 11 H 0.134520 12 H 0.132876 13 H 0.139656 14 H 0.139662 15 H 0.132877 16 H 0.134523 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014184 2 C 0.014193 7 C -0.024743 8 C -0.024750 9 C 0.010550 10 C 0.010538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464411059922D+02 E-N=-2.509571454400D+02 KE=-2.116772515325D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074180 -1.102619 2 O -0.949928 -0.977660 3 O -0.943728 -0.961587 4 O -0.789554 -0.800007 5 O -0.765560 -0.783389 6 O -0.643664 -0.666755 7 O -0.613938 -0.609338 8 O -0.552660 -0.577864 9 O -0.528770 -0.535125 10 O -0.508133 -0.473785 11 O -0.486566 -0.479533 12 O -0.478256 -0.493965 13 O -0.472664 -0.473749 14 O -0.418427 -0.440333 15 O -0.411935 -0.427149 16 O -0.401298 -0.410096 17 O -0.345596 -0.370908 18 V 0.055738 -0.251852 19 V 0.151705 -0.185181 20 V 0.153768 -0.180237 21 V 0.169451 -0.180536 22 V 0.173647 -0.189196 23 V 0.182565 -0.194467 24 V 0.209043 -0.223871 25 V 0.213396 -0.229221 26 V 0.218696 -0.234944 27 V 0.224113 -0.217974 28 V 0.228369 -0.225506 29 V 0.233953 -0.211884 30 V 0.237616 -0.187456 31 V 0.239423 -0.235692 32 V 0.241700 -0.235142 33 V 0.244134 -0.229698 34 V 0.246818 -0.202483 Total kinetic energy from orbitals=-2.116772515325D+01 Exact polarizability: 59.568 -0.003 39.689 2.194 -0.001 28.853 Approx polarizability: 42.263 -0.002 26.399 1.783 -0.001 20.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7776 -1.7609 -1.2479 0.0205 0.0285 0.2651 Low frequencies --- 119.2890 243.5489 343.3120 Diagonal vibrational polarizability: 3.6274202 1.9677597 6.5543619 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 -- 119.2890 243.5489 343.3120 Red. masses -- 1.7421 1.7372 1.8425 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8571 0.2427 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.06 0.06 0.05 0.13 0.01 -0.01 0.02 2 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 -0.01 -0.01 -0.02 3 1 -0.01 0.00 0.19 0.04 -0.03 0.44 -0.01 -0.01 0.05 4 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 -0.01 0.03 -0.02 5 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 0.01 -0.01 -0.05 6 1 -0.02 0.21 0.06 0.25 0.32 0.12 0.01 0.03 0.02 7 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 -0.05 -0.01 0.04 8 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 0.05 -0.01 -0.04 9 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 -0.01 0.02 0.18 10 6 -0.02 0.00 0.09 0.00 -0.02 0.06 0.01 0.02 -0.18 11 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 0.13 -0.12 0.29 12 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 0.35 0.07 -0.17 13 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 -0.05 0.01 0.43 14 1 -0.03 0.00 0.26 0.00 -0.03 0.13 0.05 0.01 -0.43 15 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 -0.35 0.07 0.16 16 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 -0.13 -0.12 -0.29 4 5 6 A A A Frequencies -- 469.4639 480.1010 672.2038 Red. masses -- 2.7739 4.2419 1.7009 Frc consts -- 0.3602 0.5761 0.4528 IR Inten -- 7.2757 0.2504 43.4918 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 -0.06 -0.04 0.17 -0.05 0.03 -0.01 0.03 2 6 0.14 -0.16 -0.06 0.04 0.17 0.05 0.03 0.01 0.03 3 1 0.05 0.13 0.22 0.13 0.04 0.01 0.00 0.09 -0.27 4 1 0.31 -0.38 -0.05 0.07 0.29 0.04 -0.10 0.28 0.01 5 1 0.05 -0.13 0.22 -0.13 0.04 -0.01 0.00 -0.09 -0.27 6 1 0.31 0.38 -0.05 -0.07 0.29 -0.04 -0.10 -0.28 0.01 7 6 -0.05 -0.09 0.01 0.27 0.00 0.04 0.05 -0.05 0.04 8 6 -0.05 0.09 0.01 -0.27 0.00 -0.04 0.05 0.05 0.04 9 6 -0.11 0.10 0.01 -0.01 -0.19 0.08 -0.09 0.12 0.00 10 6 -0.11 -0.10 0.01 0.01 -0.19 -0.08 -0.09 -0.12 0.00 11 1 0.04 0.04 0.17 0.24 -0.02 0.01 -0.11 0.07 -0.20 12 1 -0.20 0.09 0.08 -0.32 0.07 -0.03 0.34 0.01 -0.08 13 1 -0.03 0.14 0.05 0.12 -0.09 0.24 -0.01 0.14 -0.31 14 1 -0.03 -0.14 0.05 -0.12 -0.09 -0.24 -0.01 -0.14 -0.31 15 1 -0.20 -0.09 0.08 0.32 0.07 0.03 0.34 -0.01 -0.08 16 1 0.04 -0.04 0.17 -0.24 -0.02 -0.01 -0.11 -0.07 -0.20 7 8 9 A A A Frequencies -- 763.9688 806.1629 918.4950 Red. masses -- 1.3111 1.3467 2.3141 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.2982 6.5377 18.5016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 0.01 -0.04 -0.06 0.09 0.13 0.04 2 6 -0.01 -0.01 -0.05 -0.01 -0.04 0.05 0.09 -0.13 0.04 3 1 -0.03 -0.04 0.17 -0.01 -0.11 0.25 0.10 0.24 -0.44 4 1 0.15 -0.16 -0.04 -0.05 0.29 0.03 -0.17 0.21 0.02 5 1 -0.03 0.04 0.17 0.01 -0.11 -0.25 0.10 -0.24 -0.44 6 1 0.15 0.16 -0.04 0.05 0.29 -0.03 -0.17 -0.21 0.02 7 6 -0.03 0.02 0.03 -0.04 -0.01 0.09 -0.12 -0.02 0.01 8 6 -0.03 -0.02 0.03 0.04 -0.01 -0.09 -0.12 0.02 0.01 9 6 0.03 -0.05 0.07 0.00 0.03 0.02 0.05 -0.12 -0.01 10 6 0.03 0.05 0.07 0.00 0.03 -0.02 0.05 0.12 -0.01 11 1 -0.13 0.08 -0.11 -0.25 -0.02 -0.27 -0.23 -0.03 -0.17 12 1 0.13 0.11 -0.05 -0.33 0.10 0.06 0.01 -0.06 -0.03 13 1 0.05 -0.07 -0.57 -0.05 0.01 0.24 0.02 -0.12 0.04 14 1 0.05 0.07 -0.57 0.05 0.01 -0.24 0.02 0.12 0.04 15 1 0.13 -0.11 -0.05 0.33 0.10 -0.06 0.01 0.07 -0.03 16 1 -0.13 -0.08 -0.11 0.25 -0.03 0.27 -0.23 0.03 -0.17 10 11 12 A A A Frequencies -- 929.1895 942.4555 960.7122 Red. masses -- 1.6652 1.5034 1.9414 Frc consts -- 0.8471 0.7868 1.0557 IR Inten -- 5.9388 4.4354 0.6169 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 0.03 -0.02 -0.01 -0.05 -0.07 -0.10 0.05 2 6 -0.07 0.10 -0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 3 1 0.11 0.14 -0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 4 1 0.05 -0.20 -0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 5 1 -0.11 0.14 0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 6 1 -0.05 -0.20 0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 7 6 -0.08 -0.03 0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 8 6 0.08 -0.03 -0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 9 6 0.01 -0.05 -0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 10 6 -0.01 -0.05 0.06 0.02 0.01 -0.08 0.00 0.05 0.11 11 1 -0.15 0.03 -0.09 -0.22 -0.03 -0.22 0.15 0.23 0.14 12 1 -0.05 -0.20 0.04 0.32 -0.10 -0.03 0.02 -0.12 -0.01 13 1 -0.05 -0.06 0.48 0.00 0.00 0.34 0.01 0.09 0.54 14 1 0.05 -0.06 -0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 15 1 0.05 -0.20 -0.04 0.32 0.10 -0.03 -0.02 -0.12 0.01 16 1 0.15 0.03 0.09 -0.22 0.03 -0.22 -0.15 0.23 -0.14 13 14 15 A A A Frequencies -- 995.0506 1027.9269 1071.6874 Red. masses -- 1.9164 2.1216 2.0042 Frc consts -- 1.1180 1.3208 1.3562 IR Inten -- 15.7993 9.1597 0.9080 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.02 0.06 0.02 -0.03 -0.02 -0.02 0.12 2 6 0.05 0.10 0.02 -0.06 0.01 0.03 0.02 -0.02 -0.12 3 1 0.41 -0.30 0.05 0.35 -0.17 -0.09 -0.01 0.04 -0.13 4 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 5 1 0.41 0.30 0.05 -0.36 -0.17 0.09 0.01 0.04 0.13 6 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 7 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 8 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 9 6 0.05 0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 10 6 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 11 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 12 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 13 1 0.32 0.23 0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 14 1 0.32 -0.23 0.03 0.24 0.01 -0.03 0.01 0.04 0.21 15 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 16 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 16 17 18 A A A Frequencies -- 1108.9258 1122.2765 1156.1759 Red. masses -- 1.1195 1.2309 1.1447 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2269 1.7848 0.9644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 0.01 0.03 2 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 -0.01 0.03 3 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 -0.28 0.16 0.02 4 1 -0.26 -0.18 0.02 0.27 0.24 -0.01 0.17 0.19 0.01 5 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 -0.28 -0.16 0.02 6 1 -0.26 0.18 0.02 -0.27 0.24 0.01 0.17 -0.19 0.01 7 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 -0.03 0.05 -0.03 8 6 0.02 0.01 0.04 0.04 -0.03 0.05 -0.03 -0.05 -0.03 9 6 0.00 -0.02 -0.05 0.01 0.00 0.01 0.03 0.03 -0.01 10 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.01 11 1 -0.03 0.35 0.02 -0.02 0.37 0.04 -0.01 0.48 0.07 12 1 0.08 0.46 -0.05 0.09 -0.17 0.04 -0.10 0.05 -0.01 13 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 0.23 0.14 0.02 14 1 -0.09 0.06 0.11 0.14 -0.10 0.01 0.23 -0.14 0.02 15 1 0.08 -0.46 -0.05 -0.09 -0.17 -0.04 -0.10 -0.05 -0.01 16 1 -0.03 -0.35 0.02 0.02 0.37 -0.04 -0.01 -0.48 0.07 19 20 21 A A A Frequencies -- 1168.7803 1184.4866 1193.3178 Red. masses -- 1.2396 1.4377 1.3885 Frc consts -- 0.9977 1.1885 1.1650 IR Inten -- 0.1101 1.4563 0.1895 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 2 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 0.03 0.06 0.06 3 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 4 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 5 1 -0.42 -0.23 0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 6 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 7 6 0.01 0.05 0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 8 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 9 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 10 6 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 11 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 12 1 0.02 0.26 -0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 13 1 0.34 0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 14 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 15 1 -0.02 0.26 0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 16 1 0.03 -0.01 0.04 0.01 -0.16 0.04 0.03 0.17 0.01 22 23 24 A A A Frequencies -- 1226.0282 1268.1719 1269.7333 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9955 58.6910 0.0092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 3 1 -0.18 0.10 0.02 0.01 -0.03 0.08 0.07 -0.03 -0.07 4 1 0.43 0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 5 1 0.18 0.10 -0.02 0.01 0.03 0.08 -0.07 -0.03 0.07 6 1 -0.43 0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 7 6 -0.02 0.00 -0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 8 6 0.02 0.00 0.01 0.06 0.01 0.02 0.07 0.00 0.02 9 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.01 -0.31 -0.03 -0.26 0.04 -0.41 0.25 -0.04 0.41 12 1 -0.03 -0.23 0.06 -0.46 0.03 0.18 -0.45 0.04 0.18 13 1 0.23 0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 14 1 -0.23 0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 15 1 0.03 -0.23 -0.06 -0.46 -0.03 0.18 0.45 0.04 -0.18 16 1 -0.01 -0.31 0.03 -0.26 -0.04 -0.42 -0.25 -0.04 -0.41 25 26 27 A A A Frequencies -- 1283.5326 1288.9991 1293.2510 Red. masses -- 2.0730 1.1008 1.2390 Frc consts -- 2.0122 1.0776 1.2209 IR Inten -- 0.0412 19.3824 8.7683 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.00 0.03 0.04 -0.04 0.00 0.08 -0.03 2 6 -0.17 -0.08 0.00 -0.03 0.04 0.04 0.00 -0.08 -0.03 3 1 -0.09 0.10 -0.11 -0.04 -0.10 0.48 0.11 -0.15 0.41 4 1 0.33 0.24 -0.05 0.27 -0.41 0.01 -0.17 0.48 -0.02 5 1 0.09 0.10 0.11 0.04 -0.10 -0.48 0.11 0.15 0.41 6 1 -0.33 0.24 0.05 -0.27 -0.41 -0.01 -0.17 -0.48 -0.02 7 6 0.03 0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 8 6 -0.03 0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 9 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 10 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 11 1 0.10 0.09 0.12 0.04 0.02 0.07 0.03 -0.10 0.04 12 1 -0.07 -0.04 0.04 -0.07 0.02 0.02 0.06 0.10 -0.04 13 1 -0.38 -0.26 -0.03 -0.02 -0.02 0.00 -0.01 0.00 0.00 14 1 0.38 -0.26 0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 15 1 0.07 -0.04 -0.04 0.07 0.02 -0.02 0.06 -0.10 -0.04 16 1 -0.10 0.09 -0.12 -0.04 0.02 -0.07 0.03 0.10 0.04 28 29 30 A A A Frequencies -- 1308.1797 1323.8402 1344.8514 Red. masses -- 1.8255 1.2997 1.7431 Frc consts -- 1.8406 1.3420 1.8574 IR Inten -- 11.6311 4.0072 25.1753 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 -0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 2 6 0.08 0.08 -0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 3 1 -0.28 0.04 0.34 0.27 -0.15 -0.04 0.24 -0.19 0.06 4 1 -0.37 0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 5 1 -0.28 -0.04 0.34 0.27 0.15 -0.04 -0.24 -0.19 -0.06 6 1 -0.37 -0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 7 6 -0.02 -0.14 -0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 8 6 -0.02 0.14 -0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 9 6 -0.01 -0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 10 6 -0.01 0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 11 1 -0.01 0.21 0.05 0.01 0.32 0.06 -0.03 -0.39 -0.09 12 1 0.05 -0.26 0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 13 1 -0.05 -0.06 -0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 14 1 -0.05 0.06 -0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 15 1 0.05 0.26 0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 16 1 -0.01 -0.21 0.05 0.00 -0.32 0.06 0.03 -0.39 0.09 31 32 33 A A A Frequencies -- 1354.3593 1801.1106 2663.6822 Red. masses -- 2.0044 9.2582 1.0776 Frc consts -- 2.1663 17.6953 4.5048 IR Inten -- 1.0879 0.6452 1.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.03 2 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 3 1 -0.31 0.18 0.00 -0.03 0.02 -0.01 -0.14 -0.23 -0.06 4 1 -0.18 -0.11 0.01 0.01 0.00 0.00 0.02 0.02 0.36 5 1 -0.31 -0.18 0.00 0.03 0.02 0.01 0.14 -0.23 0.06 6 1 -0.18 0.11 0.01 -0.01 0.00 0.00 -0.02 0.02 -0.37 7 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 0.04 8 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 -0.04 9 6 0.09 0.14 0.01 0.60 0.07 0.04 0.00 0.00 0.00 10 6 0.09 -0.14 0.01 -0.60 0.07 -0.04 0.00 0.00 0.00 11 1 -0.05 -0.13 -0.05 0.02 -0.19 0.06 0.29 0.03 -0.18 12 1 -0.03 0.07 -0.01 -0.04 -0.11 0.07 0.16 0.05 0.38 13 1 -0.45 -0.24 -0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 14 1 -0.45 0.24 -0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 15 1 -0.03 -0.07 -0.01 0.04 -0.11 -0.07 -0.15 0.05 -0.38 16 1 -0.05 0.13 -0.05 -0.02 -0.19 -0.06 -0.29 0.03 0.18 34 35 36 A A A Frequencies -- 2665.6044 2678.0279 2686.5646 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5901 4.6341 IR Inten -- 26.5140 10.3648 77.7377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.02 0.04 -0.02 -0.03 -0.04 2 6 -0.01 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.03 -0.04 3 1 0.10 0.17 0.04 -0.18 -0.30 -0.08 0.25 0.42 0.11 4 1 0.01 0.01 0.24 0.02 0.03 0.39 0.02 0.03 0.39 5 1 0.10 -0.17 0.04 0.18 -0.30 0.08 0.25 -0.42 0.11 6 1 0.01 -0.01 0.23 -0.02 0.03 -0.39 0.02 -0.03 0.39 7 6 -0.01 -0.01 0.05 0.01 0.01 -0.04 0.01 0.01 -0.02 8 6 -0.01 0.01 0.05 -0.01 0.01 0.04 0.01 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.35 0.03 -0.22 -0.28 -0.03 0.17 -0.21 -0.02 0.13 12 1 -0.18 -0.06 -0.44 -0.12 -0.04 -0.29 0.08 0.02 0.17 13 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 14 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 15 1 -0.18 0.06 -0.44 0.12 -0.04 0.29 0.08 -0.02 0.17 16 1 0.35 -0.03 -0.21 0.28 -0.03 -0.17 -0.20 0.02 0.13 37 38 39 A A A Frequencies -- 2738.6472 2740.0866 2743.7252 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6335 IR Inten -- 57.6204 2.5180 25.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 2 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 3 1 -0.05 -0.09 -0.03 0.02 0.04 0.01 0.27 0.44 0.15 4 1 0.00 0.00 0.04 0.00 0.00 -0.01 0.04 0.00 0.46 5 1 -0.05 0.09 -0.03 -0.02 0.04 -0.01 -0.27 0.44 -0.15 6 1 0.00 0.00 0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 7 6 0.04 0.00 0.01 0.04 0.00 0.01 0.00 0.00 0.00 8 6 0.04 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.41 -0.05 0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 12 1 -0.15 -0.06 -0.44 0.15 0.06 0.44 -0.01 0.00 -0.04 13 1 0.04 -0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 14 1 0.04 0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 15 1 -0.15 0.06 -0.44 -0.15 0.06 -0.45 0.01 0.00 0.04 16 1 -0.41 0.05 0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.8097 2747.7393 2759.5746 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6931 4.8326 IR Inten -- 83.5647 25.4601 48.9146 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.02 -0.03 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 3 1 -0.07 -0.11 -0.04 -0.21 -0.35 -0.12 0.01 0.02 0.01 4 1 0.01 0.00 0.16 0.04 0.01 0.51 0.00 0.00 0.02 5 1 -0.07 0.11 -0.04 -0.21 0.35 -0.12 -0.01 0.02 -0.01 6 1 0.01 0.00 0.16 0.04 -0.01 0.51 0.00 0.00 -0.02 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 9 6 0.03 -0.04 0.00 -0.01 0.01 0.00 -0.03 0.05 0.00 10 6 0.03 0.04 0.00 -0.01 -0.01 0.00 0.03 0.05 0.00 11 1 -0.04 0.00 0.03 0.05 0.00 -0.04 -0.08 -0.01 0.05 12 1 0.00 0.00 0.00 0.04 0.01 0.10 0.02 0.01 0.06 13 1 -0.36 0.57 -0.03 0.11 -0.17 0.01 0.37 -0.59 0.03 14 1 -0.36 -0.57 -0.03 0.11 0.17 0.01 -0.37 -0.59 -0.03 15 1 0.00 0.00 0.00 0.04 -0.01 0.10 -0.02 0.01 -0.06 16 1 -0.04 0.00 0.03 0.05 0.00 -0.04 0.08 -0.01 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.08015 397.40582 709.21924 X 1.00000 -0.00009 0.00246 Y 0.00009 1.00000 0.00000 Z -0.00246 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): 4.71113 4.54131 2.54469 Zero-point vibrational energy 356541.3 (Joules/Mol) 85.21541 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.63 350.41 493.95 675.45 690.76 (Kelvin) 967.15 1099.18 1159.89 1321.51 1336.89 1355.98 1382.25 1431.65 1478.96 1541.92 1595.49 1614.70 1663.48 1681.61 1704.21 1716.92 1763.98 1824.61 1826.86 1846.71 1854.58 1860.70 1882.18 1904.71 1934.94 1948.62 2591.39 3832.44 3835.21 3853.08 3865.36 3940.30 3942.37 3947.60 3950.60 3953.38 3970.41 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106832 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.906 74.942 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 9.631 Vibration 1 0.609 1.933 3.112 Vibration 2 0.659 1.773 1.777 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 0.725704D-49 -49.139241 -113.147283 Total V=0 0.210871D+14 13.324017 30.679682 Vib (Bot) 0.211088D-61 -61.675537 -142.013171 Vib (Bot) 1 0.171341D+01 0.233862 0.538486 Vib (Bot) 2 0.803789D+00 -0.094858 -0.218419 Vib (Bot) 3 0.539728D+00 -0.267825 -0.616690 Vib (Bot) 4 0.359453D+00 -0.444357 -1.023171 Vib (Bot) 5 0.348327D+00 -0.458013 -1.054614 Vib (V=0) 0.613368D+01 0.787721 1.813794 Vib (V=0) 1 0.228487D+01 0.358862 0.826311 Vib (V=0) 2 0.144661D+01 0.160352 0.369225 Vib (V=0) 3 0.123574D+01 0.091925 0.211666 Vib (V=0) 4 0.111580D+01 0.047585 0.109570 Vib (V=0) 5 0.110937D+01 0.045076 0.103792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117625D+06 5.070499 11.675255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000750 0.000005157 -0.000001085 2 6 -0.000005458 0.000001594 0.000000991 3 1 -0.000000345 0.000001454 0.000001026 4 1 0.000000538 0.000000108 -0.000001029 5 1 -0.000000275 -0.000001544 -0.000001944 6 1 0.000000028 0.000002040 0.000001839 7 6 0.000000463 -0.000001442 0.000002951 8 6 0.000003660 -0.000002782 -0.000000472 9 6 0.000001800 -0.000003899 0.000004398 10 6 -0.000007044 -0.000004270 -0.000002683 11 1 0.000001855 0.000000490 -0.000000725 12 1 0.000000619 0.000000624 -0.000001331 13 1 -0.000001193 0.000000240 -0.000000981 14 1 0.000001970 0.000003158 0.000000677 15 1 0.000000716 0.000000472 -0.000000506 16 1 0.000001917 -0.000001402 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007044 RMS 0.000002312 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007778 RMS 0.000001448 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 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04496 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24479 0.24781 0.25343 0.25396 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27345 Eigenvalues --- 0.27977 0.32128 0.36329 0.36528 0.38199 Eigenvalues --- 0.43745 0.71697 Angle between quadratic step and forces= 76.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017943 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90001 0.00000 0.00000 -0.00001 -0.00001 2.90000 R2 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R3 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R4 2.90483 -0.00001 0.00000 -0.00002 -0.00002 2.90481 R5 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R6 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R7 2.90480 0.00000 0.00000 0.00001 0.00001 2.90481 R8 2.83617 0.00000 0.00000 0.00001 0.00001 2.83618 R9 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R10 2.09852 0.00000 0.00000 0.00000 0.00000 2.09851 R11 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R12 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R13 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09358 R14 2.52649 0.00000 0.00000 0.00000 0.00000 2.52649 R15 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R16 2.05696 0.00000 0.00000 0.00002 0.00002 2.05698 A1 1.92462 0.00000 0.00000 0.00003 0.00003 1.92465 A2 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A3 1.93527 0.00000 0.00000 -0.00006 -0.00006 1.93521 A4 1.85598 0.00000 0.00000 0.00001 0.00001 1.85599 A5 1.92146 0.00000 0.00000 0.00002 0.00002 1.92148 A6 1.91184 0.00000 0.00000 -0.00001 -0.00001 1.91183 A7 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A8 1.92463 0.00000 0.00000 0.00002 0.00002 1.92465 A9 1.93524 0.00000 0.00000 -0.00002 -0.00002 1.93521 A10 1.85602 0.00000 0.00000 -0.00002 -0.00002 1.85599 A11 1.91184 0.00000 0.00000 0.00000 0.00000 1.91183 A12 1.92145 0.00000 0.00000 0.00002 0.00002 1.92148 A13 1.96373 0.00000 0.00000 0.00000 0.00000 1.96373 A14 1.91459 0.00000 0.00000 0.00000 0.00000 1.91460 A15 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A16 1.92054 0.00000 0.00000 -0.00001 -0.00001 1.92053 A17 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A18 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A19 1.96380 0.00000 0.00000 -0.00007 -0.00007 1.96373 A20 1.91682 0.00000 0.00000 0.00002 0.00002 1.91684 A21 1.91459 0.00000 0.00000 0.00001 0.00001 1.91460 A22 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A23 1.92050 0.00000 0.00000 0.00004 0.00004 1.92053 A24 1.84900 0.00000 0.00000 0.00001 0.00001 1.84901 A25 2.15387 0.00000 0.00000 -0.00003 -0.00003 2.15385 A26 2.00582 0.00000 0.00000 0.00001 0.00001 2.00583 A27 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 A28 2.15382 0.00000 0.00000 0.00002 0.00002 2.15385 A29 2.00584 0.00000 0.00000 -0.00001 -0.00001 2.00583 A30 2.12341 0.00000 0.00000 -0.00001 -0.00001 2.12340 D1 1.05502 0.00000 0.00000 0.00018 0.00018 1.05520 D2 -0.98254 0.00000 0.00000 0.00019 0.00019 -0.98234 D3 -3.11530 0.00000 0.00000 0.00017 0.00017 -3.11513 D4 3.09253 0.00000 0.00000 0.00022 0.00022 3.09275 D5 1.05497 0.00000 0.00000 0.00023 0.00023 1.05520 D6 -1.07779 0.00000 0.00000 0.00020 0.00020 -1.07759 D7 -1.07776 0.00000 0.00000 0.00018 0.00018 -1.07759 D8 -3.11532 0.00000 0.00000 0.00019 0.00019 -3.11513 D9 1.03510 0.00000 0.00000 0.00016 0.00016 1.03526 D10 -0.77132 0.00000 0.00000 -0.00036 -0.00036 -0.77168 D11 1.34237 0.00000 0.00000 -0.00039 -0.00039 1.34198 D12 -2.91537 0.00000 0.00000 -0.00036 -0.00036 -2.91573 D13 -2.90595 0.00000 0.00000 -0.00037 -0.00037 -2.90632 D14 -0.79226 0.00000 0.00000 -0.00040 -0.00040 -0.79266 D15 1.23319 0.00000 0.00000 -0.00037 -0.00037 1.23282 D16 1.34226 0.00000 0.00000 -0.00039 -0.00039 1.34187 D17 -2.82724 0.00000 0.00000 -0.00042 -0.00042 -2.82766 D18 -0.80179 0.00000 0.00000 -0.00039 -0.00039 -0.80218 D19 -0.77180 0.00000 0.00000 0.00012 0.00012 -0.77168 D20 -2.91586 0.00000 0.00000 0.00013 0.00013 -2.91573 D21 1.34185 0.00000 0.00000 0.00013 0.00013 1.34198 D22 1.34176 0.00000 0.00000 0.00011 0.00011 1.34187 D23 -0.80230 0.00000 0.00000 0.00012 0.00012 -0.80218 D24 -2.82778 0.00000 0.00000 0.00012 0.00012 -2.82766 D25 -2.90641 0.00000 0.00000 0.00009 0.00009 -2.90631 D26 1.23271 0.00000 0.00000 0.00010 0.00010 1.23282 D27 -0.79276 0.00000 0.00000 0.00011 0.00011 -0.79266 D28 0.27811 0.00000 0.00000 -0.00018 -0.00018 0.27793 D29 -2.87950 0.00000 0.00000 -0.00020 -0.00020 -2.87970 D30 2.41883 0.00000 0.00000 -0.00018 -0.00018 2.41865 D31 -0.73878 0.00000 0.00000 -0.00020 -0.00020 -0.73898 D32 -1.84768 0.00000 0.00000 -0.00020 -0.00020 -1.84788 D33 1.27790 0.00000 0.00000 -0.00022 -0.00022 1.27768 D34 0.27762 0.00000 0.00000 0.00031 0.00031 0.27793 D35 -2.87997 0.00000 0.00000 0.00027 0.00027 -2.87970 D36 -1.84820 0.00000 0.00000 0.00033 0.00033 -1.84788 D37 1.27740 0.00000 0.00000 0.00029 0.00029 1.27768 D38 2.41835 0.00000 0.00000 0.00030 0.00030 2.41865 D39 -0.73924 0.00000 0.00000 0.00026 0.00026 -0.73898 D40 -0.02567 0.00000 0.00000 -0.00004 -0.00004 -0.02570 D41 3.13299 0.00000 0.00000 -0.00002 -0.00002 3.13297 D42 3.13296 0.00000 0.00000 0.00001 0.00001 3.13297 D43 0.00844 0.00000 0.00000 0.00003 0.00003 0.00846 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.595053D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,6) 1.107 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5372 -DE/DX = 0.0 ! ! R5 R(2,4) 1.107 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1047 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R9 R(7,11) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,15) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,9) 1.5008 -DE/DX = 0.0 ! ! R12 R(8,12) 1.1105 -DE/DX = 0.0 ! ! R13 R(8,16) 1.1079 -DE/DX = 0.0 ! ! R14 R(9,10) 1.337 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2724 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6072 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8828 -DE/DX = 0.0 ! ! A4 A(3,1,6) 106.3401 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.0914 -DE/DX = 0.0 ! ! A6 A(6,1,8) 109.5406 -DE/DX = 0.0 ! ! A7 A(1,2,4) 109.6073 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.2731 -DE/DX = 0.0 ! ! A9 A(1,2,7) 110.8809 -DE/DX = 0.0 ! ! A10 A(4,2,5) 106.342 -DE/DX = 0.0 ! ! A11 A(4,2,7) 109.5402 -DE/DX = 0.0 ! ! A12 A(5,2,7) 110.0911 -DE/DX = 0.0 ! ! A13 A(2,7,10) 112.5137 -DE/DX = 0.0 ! ! A14 A(2,7,11) 109.6982 -DE/DX = 0.0 ! ! A15 A(2,7,15) 109.8263 -DE/DX = 0.0 ! ! A16 A(10,7,11) 110.0389 -DE/DX = 0.0 ! ! A17 A(10,7,15) 108.6056 -DE/DX = 0.0 ! ! A18 A(11,7,15) 105.9408 -DE/DX = 0.0 ! ! A19 A(1,8,9) 112.5176 -DE/DX = 0.0 ! ! A20 A(1,8,12) 109.8258 -DE/DX = 0.0 ! ! A21 A(1,8,16) 109.6979 -DE/DX = 0.0 ! ! A22 A(9,8,12) 108.6058 -DE/DX = 0.0 ! ! A23 A(9,8,16) 110.0363 -DE/DX = 0.0 ! ! A24 A(12,8,16) 105.9399 -DE/DX = 0.0 ! ! A25 A(8,9,10) 123.4078 -DE/DX = 0.0 ! ! A26 A(8,9,13) 114.9247 -DE/DX = 0.0 ! ! A27 A(10,9,13) 121.6609 -DE/DX = 0.0 ! ! A28 A(7,10,9) 123.405 -DE/DX = 0.0 ! ! A29 A(7,10,14) 114.9262 -DE/DX = 0.0 ! ! A30 A(9,10,14) 121.6623 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 60.4482 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -56.2953 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -178.4936 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 177.189 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 60.4455 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) -61.7528 -DE/DX = 0.0 ! ! D7 D(8,1,2,4) -61.7512 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) -178.4947 -DE/DX = 0.0 ! ! D9 D(8,1,2,7) 59.307 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) -44.1935 -DE/DX = 0.0 ! ! D11 D(2,1,8,12) 76.912 -DE/DX = 0.0 ! ! D12 D(2,1,8,16) -167.0383 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -166.4984 -DE/DX = 0.0 ! ! D14 D(3,1,8,12) -45.3929 -DE/DX = 0.0 ! ! D15 D(3,1,8,16) 70.6568 -DE/DX = 0.0 ! ! D16 D(6,1,8,9) 76.9056 -DE/DX = 0.0 ! ! D17 D(6,1,8,12) -161.9889 -DE/DX = 0.0 ! ! D18 D(6,1,8,16) -45.9392 -DE/DX = 0.0 ! ! D19 D(1,2,7,10) -44.2206 -DE/DX = 0.0 ! ! D20 D(1,2,7,11) -167.0663 -DE/DX = 0.0 ! ! D21 D(1,2,7,15) 76.8823 -DE/DX = 0.0 ! ! D22 D(4,2,7,10) 76.8772 -DE/DX = 0.0 ! ! D23 D(4,2,7,11) -45.9685 -DE/DX = 0.0 ! ! D24 D(4,2,7,15) -162.0199 -DE/DX = 0.0 ! ! D25 D(5,2,7,10) -166.5249 -DE/DX = 0.0 ! ! D26 D(5,2,7,11) 70.6294 -DE/DX = 0.0 ! ! D27 D(5,2,7,15) -45.422 -DE/DX = 0.0 ! ! D28 D(2,7,10,9) 15.9345 -DE/DX = 0.0 ! ! D29 D(2,7,10,14) -164.9832 -DE/DX = 0.0 ! ! D30 D(11,7,10,9) 138.5888 -DE/DX = 0.0 ! ! D31 D(11,7,10,14) -42.3289 -DE/DX = 0.0 ! ! D32 D(15,7,10,9) -105.8642 -DE/DX = 0.0 ! ! D33 D(15,7,10,14) 73.2182 -DE/DX = 0.0 ! ! D34 D(1,8,9,10) 15.9064 -DE/DX = 0.0 ! ! D35 D(1,8,9,13) -165.0099 -DE/DX = 0.0 ! ! D36 D(12,8,9,10) -105.8943 -DE/DX = 0.0 ! ! D37 D(12,8,9,13) 73.1894 -DE/DX = 0.0 ! ! D38 D(16,8,9,10) 138.5611 -DE/DX = 0.0 ! ! D39 D(16,8,9,13) -42.3552 -DE/DX = 0.0 ! ! D40 D(8,9,10,7) -1.4706 -DE/DX = 0.0 ! ! D41 D(8,9,10,14) 179.5071 -DE/DX = 0.0 ! ! D42 D(13,9,10,7) 179.5056 -DE/DX = 0.0 ! ! D43 D(13,9,10,14) 0.4833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|SSS14|30-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.7305654941,-1.2089033536,0.2569383159|C,0.677 1467061,-1.1920973743,-0.3539002045|H,-1.2891893722,-2.0953629604,-0.0 931794807|H,0.6026913716,-1.1501218734,-1.4576417804|H,1.2098542468,-2 .1296364467,-0.1137196928|H,-0.6568347434,-1.3019397297,1.3575990491|C ,1.4801908653,0.0163930816,0.1535562489|C,-1.4982348433,0.07403762,-0. 100317681|C,-0.6577218649,1.3080743778,0.0520546492|C,0.6753217412,1.2 831543762,0.1512736724|H,2.391643637,0.1446283547,-0.4630390277|H,-1.8 581688836,0.017812618,-1.1493441626|H,-1.2139455825,2.2436905748,0.061 2733837|H,1.2578728506,2.1969921777,0.2530744982|H,1.8361356159,-0.175 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 13:03:33 2018.