Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9008. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\e x1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76973 -1.22514 -0.1463 H -1.10553 -2.03686 0.52743 H -1.15786 -1.4838 -1.15334 C 0.77103 -1.20343 -0.20479 H 1.17876 -2.06905 0.35615 H 1.09253 -1.34474 -1.25778 C 1.41039 0.09105 0.33077 H 2.47651 0.12914 0.04169 H 1.39233 0.08524 1.44154 C 0.6723 1.30171 -0.16152 H 1.27352 2.14344 -0.48969 C -0.66536 1.301 -0.17821 H -1.25704 2.14209 -0.52308 C -1.41884 0.09788 0.30572 H -2.47248 0.12646 -0.03348 H -1.4551 0.12966 1.41649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.107 estimate D2E/DX2 ! ! R2 R(1,3) 1.1098 estimate D2E/DX2 ! ! R3 R(1,4) 1.542 estimate D2E/DX2 ! ! R4 R(1,14) 1.5414 estimate D2E/DX2 ! ! R5 R(4,5) 1.1091 estimate D2E/DX2 ! ! R6 R(4,6) 1.11 estimate D2E/DX2 ! ! R7 R(4,7) 1.5399 estimate D2E/DX2 ! ! R8 R(7,8) 1.1053 estimate D2E/DX2 ! ! R9 R(7,9) 1.1109 estimate D2E/DX2 ! ! R10 R(7,10) 1.5009 estimate D2E/DX2 ! ! R11 R(10,11) 1.0852 estimate D2E/DX2 ! ! R12 R(10,12) 1.3378 estimate D2E/DX2 ! ! R13 R(12,13) 1.0846 estimate D2E/DX2 ! ! R14 R(12,14) 1.4998 estimate D2E/DX2 ! ! R15 R(14,15) 1.1073 estimate D2E/DX2 ! ! R16 R(14,16) 1.1118 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9775 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6632 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.8527 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.5601 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.5937 estimate D2E/DX2 ! ! A6 A(4,1,14) 114.8215 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.702 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.8805 estimate D2E/DX2 ! ! A9 A(1,4,7) 114.4251 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.8983 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.1197 estimate D2E/DX2 ! ! A12 A(6,4,7) 108.4626 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.7847 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.6696 estimate D2E/DX2 ! ! A15 A(4,7,10) 111.0882 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.1036 estimate D2E/DX2 ! ! A17 A(8,7,10) 111.1463 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.9151 estimate D2E/DX2 ! ! A19 A(7,10,11) 116.8963 estimate D2E/DX2 ! ! A20 A(7,10,12) 119.6944 estimate D2E/DX2 ! ! A21 A(11,10,12) 123.4092 estimate D2E/DX2 ! ! A22 A(10,12,13) 123.2998 estimate D2E/DX2 ! ! A23 A(10,12,14) 119.9174 estimate D2E/DX2 ! ! A24 A(13,12,14) 116.7813 estimate D2E/DX2 ! ! A25 A(1,14,12) 112.4784 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.4527 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.3431 estimate D2E/DX2 ! ! A28 A(12,14,15) 111.0085 estimate D2E/DX2 ! ! A29 A(12,14,16) 108.4103 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9198 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 5.8372 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 121.3031 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -117.1693 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -109.5238 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 5.9422 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 127.4698 estimate D2E/DX2 ! ! D7 D(14,1,4,5) 128.7487 estimate D2E/DX2 ! ! D8 D(14,1,4,6) -115.7854 estimate D2E/DX2 ! ! D9 D(14,1,4,7) 5.7422 estimate D2E/DX2 ! ! D10 D(2,1,14,12) 158.4615 estimate D2E/DX2 ! ! D11 D(2,1,14,15) -77.6477 estimate D2E/DX2 ! ! D12 D(2,1,14,16) 37.965 estimate D2E/DX2 ! ! D13 D(3,1,14,12) -86.5932 estimate D2E/DX2 ! ! D14 D(3,1,14,15) 37.2976 estimate D2E/DX2 ! ! D15 D(3,1,14,16) 152.9103 estimate D2E/DX2 ! ! D16 D(4,1,14,12) 35.116 estimate D2E/DX2 ! ! D17 D(4,1,14,15) 159.0069 estimate D2E/DX2 ! ! D18 D(4,1,14,16) -85.3805 estimate D2E/DX2 ! ! D19 D(1,4,7,8) -166.8308 estimate D2E/DX2 ! ! D20 D(1,4,7,9) 76.9617 estimate D2E/DX2 ! ! D21 D(1,4,7,10) -43.4899 estimate D2E/DX2 ! ! D22 D(5,4,7,8) 69.8488 estimate D2E/DX2 ! ! D23 D(5,4,7,9) -46.3588 estimate D2E/DX2 ! ! D24 D(5,4,7,10) -166.8104 estimate D2E/DX2 ! ! D25 D(6,4,7,8) -45.074 estimate D2E/DX2 ! ! D26 D(6,4,7,9) -161.2816 estimate D2E/DX2 ! ! D27 D(6,4,7,10) 78.2668 estimate D2E/DX2 ! ! D28 D(4,7,10,11) -137.5633 estimate D2E/DX2 ! ! D29 D(4,7,10,12) 42.4346 estimate D2E/DX2 ! ! D30 D(8,7,10,11) -15.0065 estimate D2E/DX2 ! ! D31 D(8,7,10,12) 164.9914 estimate D2E/DX2 ! ! D32 D(9,7,10,11) 101.5399 estimate D2E/DX2 ! ! D33 D(9,7,10,12) -78.4623 estimate D2E/DX2 ! ! D34 D(7,10,12,13) -179.8912 estimate D2E/DX2 ! ! D35 D(7,10,12,14) 0.556 estimate D2E/DX2 ! ! D36 D(11,10,12,13) 0.1065 estimate D2E/DX2 ! ! D37 D(11,10,12,14) -179.4463 estimate D2E/DX2 ! ! D38 D(10,12,14,1) -40.6496 estimate D2E/DX2 ! ! D39 D(10,12,14,15) -163.6727 estimate D2E/DX2 ! ! D40 D(10,12,14,16) 80.3827 estimate D2E/DX2 ! ! D41 D(13,12,14,1) 139.7691 estimate D2E/DX2 ! ! D42 D(13,12,14,15) 16.746 estimate D2E/DX2 ! ! D43 D(13,12,14,16) -99.1986 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 -0.769732 -1.225144 -0.146296 2 1 0 -1.105528 -2.036857 0.527429 3 1 0 -1.157856 -1.483797 -1.153336 4 6 0 0.771028 -1.203425 -0.204788 5 1 0 1.178756 -2.069052 0.356151 6 1 0 1.092532 -1.344737 -1.257775 7 6 0 1.410385 0.091051 0.330774 8 1 0 2.476508 0.129135 0.041685 9 1 0 1.392326 0.085241 1.441539 10 6 0 0.672297 1.301709 -0.161520 11 1 0 1.273522 2.143440 -0.489691 12 6 0 -0.665359 1.300995 -0.178213 13 1 0 -1.257044 2.142085 -0.523083 14 6 0 -1.418842 0.097884 0.305722 15 1 0 -2.472482 0.126462 -0.033484 16 1 0 -1.455095 0.129656 1.416488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107042 0.000000 3 H 1.109807 1.770193 0.000000 4 C 1.542023 2.179957 2.167705 0.000000 5 H 2.182026 2.290923 2.842680 1.109146 0.000000 6 H 2.172030 2.915039 2.257098 1.110007 1.771108 7 C 2.590922 3.300982 3.358361 1.539894 2.172635 8 H 3.522426 4.214078 4.151894 2.178331 2.571979 9 H 2.985435 3.402671 3.962157 2.181069 2.421706 10 C 2.909410 3.844650 3.477384 2.507452 3.447682 11 H 3.954765 4.916228 4.416885 3.396347 4.297618 12 C 2.528496 3.439903 2.991402 2.887219 3.878598 13 H 3.423109 4.311623 3.681586 3.925153 4.943668 14 C 1.541450 2.168972 2.167644 2.597991 3.383145 15 H 2.176907 2.619759 2.361195 3.509744 4.278275 16 H 2.178876 2.367784 3.048865 3.059618 3.591073 6 7 8 9 10 6 H 0.000000 7 C 2.164718 0.000000 8 H 2.403390 1.105279 0.000000 9 H 3.069366 1.110927 1.771149 0.000000 10 C 2.895177 1.500940 2.161342 2.137296 0.000000 11 H 3.576323 2.214542 2.405610 2.824880 1.085209 12 C 3.354927 2.455961 3.360497 2.887165 1.337760 13 H 4.268279 3.471454 4.279058 3.887095 2.135256 14 C 3.291303 2.829346 3.904413 3.031980 2.457717 15 H 4.046312 3.900076 4.949562 4.136923 3.359648 16 H 3.976924 3.064513 4.165043 2.847878 2.896483 11 12 13 14 15 11 H 0.000000 12 C 2.136818 0.000000 13 H 2.530787 1.084647 0.000000 14 C 3.473587 1.499802 2.211754 0.000000 15 H 4.278887 2.160131 2.404107 1.107264 0.000000 16 H 3.890269 2.130443 2.801969 1.111812 1.771300 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 -0.874421 -1.152114 -0.147290 2 1 0 -1.281558 -1.930914 0.525949 3 1 0 -1.282930 -1.375237 -1.154766 4 6 0 0.662254 -1.267107 -0.204233 5 1 0 0.991044 -2.165532 0.356957 6 1 0 0.971029 -1.436275 -1.256923 7 6 0 1.413339 -0.034477 0.332206 8 1 0 2.478932 -0.091058 0.044193 9 1 0 1.393709 -0.038766 1.442951 10 6 0 0.786018 1.236909 -0.160607 11 1 0 1.459850 2.022039 -0.488022 12 6 0 -0.546414 1.354820 -0.178642 13 1 0 -1.060832 2.245098 -0.523952 14 6 0 -1.404109 0.223221 0.304317 15 1 0 -2.450719 0.345153 -0.035940 16 1 0 -1.438529 0.257980 1.415052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6117755 4.5926252 2.5798768 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.652415461424 -2.177180585406 -0.278338674943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.421794359788 -3.648899054948 0.993900288520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.424385807815 -2.598821376746 -2.182192261108 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.251478597135 -2.394484868392 -0.385944582157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.872801955049 -4.092262356141 0.674550570383 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 1.834978838579 -2.714166111695 -2.375239890621 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 2.670824156357 -0.065152149568 0.627778204716 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 H8 Shell 8 S 6 bf 17 - 17 4.684503121790 -0.172074333052 0.083513339860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 2.633727411347 -0.073256380289 2.726782530719 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 C10 Shell 10 SP 6 bf 19 - 22 1.485358107276 2.337419418633 -0.303504079049 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 23 - 23 2.758716155272 3.821099945867 -0.922227512516 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 C12 Shell 12 SP 6 bf 24 - 27 -1.032573095627 2.560238642190 -0.337584950203 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 H13 Shell 13 S 6 bf 28 - 28 -2.004681457075 4.242619714121 -0.990126211042 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.653381064976 0.421826963322 0.575076541463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -4.631187134856 0.652243906631 -0.067916831693 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 -2.718426154946 0.487511521581 2.674061218528 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 146.4272083235 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) = -0.176950067993E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07356 -0.94700 -0.94428 -0.79606 -0.75810 Alpha occ. eigenvalues -- -0.62505 -0.61583 -0.59164 -0.51303 -0.49878 Alpha occ. eigenvalues -- -0.49546 -0.47154 -0.46943 -0.42003 -0.41613 Alpha occ. eigenvalues -- -0.39553 -0.34789 Alpha virt. eigenvalues -- 0.05459 0.14767 0.15677 0.17059 0.17150 Alpha virt. eigenvalues -- 0.18691 0.20156 0.21154 0.21372 0.22889 Alpha virt. eigenvalues -- 0.23186 0.23280 0.23823 0.24033 0.24054 Alpha virt. eigenvalues -- 0.24167 0.24722 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07356 -0.94700 -0.94428 -0.79606 -0.75810 1 1 C 1S 0.35324 0.25553 -0.37982 -0.19555 -0.34988 2 1PX 0.05501 -0.13768 -0.06880 -0.13187 0.19173 3 1PY 0.07305 0.08768 0.07537 0.17188 0.05000 4 1PZ 0.01665 0.02684 0.00861 0.09089 -0.00541 5 2 H 1S 0.13493 0.11929 -0.18547 -0.09859 -0.22217 6 3 H 1S 0.13950 0.12032 -0.17155 -0.12753 -0.20094 7 4 C 1S 0.35550 -0.23031 -0.39029 -0.20210 0.35024 8 1PX -0.04083 -0.15460 0.07289 0.15800 0.18135 9 1PY 0.08094 -0.06667 0.06027 0.14599 -0.07428 10 1PZ 0.02399 -0.02782 0.00223 0.09273 -0.01593 11 5 H 1S 0.13375 -0.10773 -0.19174 -0.10585 0.22034 12 6 H 1S 0.14223 -0.10743 -0.17239 -0.12945 0.20143 13 7 C 1S 0.35844 -0.46246 -0.00272 0.36906 -0.06856 14 1PX -0.09278 -0.02089 -0.00767 0.11487 -0.03002 15 1PY 0.00361 0.00389 0.18639 0.00586 -0.27604 16 1PZ -0.03977 0.02685 0.00112 0.08619 -0.02064 17 8 H 1S 0.12842 -0.22450 -0.00990 0.21619 -0.03644 18 9 H 1S 0.14748 -0.19155 -0.00158 0.21422 -0.04056 19 10 C 1S 0.35429 -0.21217 0.42419 -0.19938 -0.28590 20 1PX -0.08070 -0.14339 -0.13574 0.18877 -0.20140 21 1PY -0.08910 0.09054 0.06616 -0.18392 -0.00090 22 1PZ 0.02839 -0.02993 -0.00235 0.09843 -0.01559 23 11 H 1S 0.11004 -0.10576 0.17880 -0.11588 -0.20429 24 12 C 1S 0.35329 0.18628 0.43962 -0.20425 0.27583 25 1PX 0.06371 -0.16769 0.13295 -0.21721 -0.20946 26 1PY -0.10057 -0.06482 0.03712 -0.14698 0.02797 27 1PZ 0.03109 0.02872 0.00310 0.09308 0.00926 28 13 H 1S 0.10988 0.09523 0.18708 -0.11915 0.19872 29 14 C 1S 0.35547 0.46624 0.02810 0.36322 0.07593 30 1PX 0.09204 -0.02406 0.04003 -0.11336 0.01611 31 1PY -0.01341 -0.01232 0.18476 0.02387 0.28085 32 1PZ -0.03475 -0.02231 -0.00352 0.08162 0.00499 33 15 H 1S 0.12751 0.22635 0.00446 0.21120 0.04227 34 16 H 1S 0.14598 0.19641 0.01240 0.21237 0.03994 6 7 8 9 10 O O O O O Eigenvalues -- -0.62505 -0.61583 -0.59164 -0.51303 -0.49878 1 1 C 1S -0.18415 0.01149 -0.01601 -0.01116 -0.06194 2 1PX 0.06733 -0.18826 0.02064 0.26175 -0.01180 3 1PY 0.11773 -0.16477 -0.19044 -0.25174 0.13706 4 1PZ 0.05789 -0.10241 0.39882 -0.18049 -0.22593 5 2 H 1S -0.13400 0.08855 0.24594 -0.02667 -0.20595 6 3 H 1S -0.15058 0.13810 -0.23285 0.08087 0.10360 7 4 C 1S 0.18296 -0.01347 0.02474 -0.00255 0.05483 8 1PX 0.08524 0.14647 -0.00766 -0.30771 0.01274 9 1PY -0.09990 -0.17625 -0.22432 -0.22619 -0.13847 10 1PZ -0.16264 -0.09039 0.36106 -0.14408 0.21684 11 5 H 1S 0.10138 0.08822 0.26040 0.01287 0.19892 12 6 H 1S 0.21089 0.09865 -0.19882 0.06108 -0.10566 13 7 C 1S -0.20714 0.03809 -0.03929 -0.02075 -0.03320 14 1PX -0.09471 0.34569 -0.00949 -0.01988 -0.24880 15 1PY 0.08368 -0.02484 -0.06908 0.39707 -0.01289 16 1PZ -0.25792 -0.03747 0.27456 0.17869 0.37982 17 8 H 1S -0.11581 0.24838 -0.07037 -0.07332 -0.27232 18 9 H 1S -0.26021 -0.00878 0.17021 0.11904 0.26098 19 10 C 1S 0.26123 0.00564 0.03306 0.02559 0.08066 20 1PX 0.20808 0.24553 -0.04424 0.27298 -0.01258 21 1PY 0.10113 0.26765 0.20962 -0.09645 0.08952 22 1PZ -0.09089 -0.12970 0.06221 0.22352 0.03934 23 11 H 1S 0.28051 0.25546 0.08601 0.04144 0.07845 24 12 C 1S -0.26313 0.03894 -0.01082 0.00895 -0.08431 25 1PX 0.13992 -0.21105 0.10516 -0.28457 0.08303 26 1PY -0.12973 0.32471 0.16871 -0.06871 -0.06713 27 1PZ 0.06478 -0.14764 0.08641 0.21348 -0.04940 28 13 H 1S -0.25761 0.29102 0.03350 0.01607 -0.10695 29 14 C 1S 0.21477 0.00799 0.00044 -0.01217 0.03956 30 1PX -0.15701 -0.32261 -0.02810 0.06087 -0.26947 31 1PY -0.04553 0.04071 -0.04873 0.39278 -0.02314 32 1PZ 0.18587 -0.07755 0.34296 0.11327 -0.36170 33 15 H 1S 0.15707 0.22701 -0.05671 -0.04146 0.29484 34 16 H 1S 0.21972 -0.03720 0.23323 0.08507 -0.23667 11 12 13 14 15 O O O O O Eigenvalues -- -0.49546 -0.47154 -0.46943 -0.42003 -0.41613 1 1 C 1S 0.07191 0.04451 0.02647 0.00419 -0.01805 2 1PX 0.32334 0.04131 0.10811 0.10250 -0.42731 3 1PY 0.22654 0.28996 0.18716 -0.25290 0.01800 4 1PZ 0.17749 -0.05972 -0.23906 -0.34046 -0.10079 5 2 H 1S -0.09155 -0.17380 -0.23449 -0.05358 0.06040 6 3 H 1S -0.20685 0.00748 0.12646 0.26769 0.19429 7 4 C 1S 0.07963 -0.03685 0.02996 0.00634 -0.01757 8 1PX -0.27197 -0.02975 -0.09883 -0.04886 0.44122 9 1PY 0.26533 -0.25933 0.22705 0.23692 0.04551 10 1PZ 0.21462 0.03832 -0.26560 0.34454 0.04446 11 5 H 1S -0.09984 0.15116 -0.25813 -0.02484 0.08831 12 6 H 1S -0.19735 -0.02256 0.16571 -0.30571 0.05186 13 7 C 1S 0.01097 -0.09464 0.01159 0.02561 0.00223 14 1PX -0.15978 0.42635 -0.02361 0.01646 -0.33464 15 1PY -0.05324 -0.06060 -0.16155 -0.33883 -0.08022 16 1PZ -0.09276 0.14683 0.29784 -0.17873 0.00436 17 8 H 1S -0.08894 0.24393 -0.06331 0.08069 -0.26879 18 9 H 1S -0.06145 0.05609 0.23939 -0.13226 0.01444 19 10 C 1S -0.02201 -0.03870 -0.06592 0.00783 0.01375 20 1PX 0.35823 0.02394 -0.07589 -0.04495 0.25765 21 1PY 0.08172 0.28924 0.27316 0.15755 0.03511 22 1PZ -0.14936 -0.08708 0.05765 -0.14097 0.06082 23 11 H 1S 0.23674 0.17805 0.06245 0.11725 0.15554 24 12 C 1S -0.03546 0.03426 -0.05880 -0.01697 0.01064 25 1PX -0.32968 -0.01470 0.12054 0.04862 -0.25866 26 1PY 0.13526 -0.26526 0.29603 -0.15001 -0.00217 27 1PZ -0.16376 0.08168 0.04975 0.10819 0.11182 28 13 H 1S 0.22408 -0.17020 0.09604 -0.16893 0.08159 29 14 C 1S 0.01561 0.09974 -0.00026 -0.02080 -0.00634 30 1PX 0.10327 0.43009 -0.02339 -0.06742 0.31933 31 1PY -0.07160 -0.05077 -0.18138 0.34135 0.01703 32 1PZ -0.12884 -0.12453 0.32966 0.16282 0.06411 33 15 H 1S -0.04063 -0.23912 -0.07517 0.03244 -0.27274 34 16 H 1S -0.09178 -0.05363 0.25250 0.13068 0.04582 16 17 18 19 20 O O V V V Eigenvalues -- -0.39553 -0.34789 0.05459 0.14767 0.15677 1 1 C 1S -0.01259 0.04951 -0.03748 0.12577 0.13016 2 1PX -0.00581 0.00728 0.04257 -0.05598 0.58596 3 1PY -0.23954 0.09824 -0.08177 0.35589 -0.14969 4 1PZ 0.27730 0.06030 -0.02808 0.11010 -0.05328 5 2 H 1S 0.28877 -0.00547 0.01733 0.11004 0.06623 6 3 H 1S -0.18100 -0.04428 0.00943 0.08782 0.05451 7 4 C 1S 0.00715 0.05048 0.03910 0.11195 -0.15002 8 1PX 0.03285 0.01494 0.05801 0.15603 0.58809 9 1PY 0.24161 0.10168 0.07364 0.33183 0.01801 10 1PZ -0.27863 0.05847 0.03209 0.13185 0.00636 11 5 H 1S -0.28136 -0.01722 -0.02056 0.11999 -0.07409 12 6 H 1S 0.20917 -0.03613 -0.00603 0.06992 -0.05771 13 7 C 1S -0.01707 -0.00802 -0.01483 -0.06255 -0.07019 14 1PX -0.02581 0.04032 0.01744 0.10098 0.17448 15 1PY -0.23681 -0.04772 0.01257 0.47522 0.02541 16 1PZ 0.20991 -0.17916 -0.00274 0.05452 0.06846 17 8 H 1S -0.06722 0.07995 0.03310 -0.01799 -0.15826 18 9 H 1S 0.17155 -0.18175 -0.11074 -0.00181 -0.00210 19 10 C 1S -0.01755 0.00410 0.00489 -0.08050 0.04364 20 1PX -0.00557 0.00065 0.01532 -0.06103 0.12105 21 1PY 0.26025 0.22873 0.24950 0.20351 -0.09296 22 1PZ -0.08993 0.59372 0.64144 -0.10924 -0.01923 23 11 H 1S 0.18267 -0.01114 -0.00495 -0.12990 -0.07417 24 12 C 1S 0.01532 0.00421 -0.00455 -0.08015 -0.05956 25 1PX -0.04168 0.02306 -0.01242 0.09651 0.14848 26 1PY -0.25724 0.22655 -0.25186 0.18881 0.09163 27 1PZ 0.07816 0.59250 -0.64077 -0.10420 0.01774 28 13 H 1S -0.18807 -0.01134 0.00585 -0.13109 0.07462 29 14 C 1S 0.01202 -0.00859 0.01420 -0.06302 0.09803 30 1PX 0.00633 -0.04552 0.01408 -0.01458 0.20440 31 1PY 0.24392 -0.04120 -0.01640 0.47973 -0.07998 32 1PZ -0.20675 -0.18517 0.00521 0.03485 -0.09390 33 15 H 1S 0.07861 0.08670 -0.03626 -0.01194 0.15981 34 16 H 1S -0.16288 -0.18688 0.11336 -0.00045 0.02693 21 22 23 24 25 V V V V V Eigenvalues -- 0.17059 0.17150 0.18691 0.20156 0.21154 1 1 C 1S -0.11906 0.14246 -0.24650 -0.01799 -0.04582 2 1PX 0.01188 -0.03044 -0.26609 0.00402 -0.10064 3 1PY -0.21744 0.30777 -0.22869 -0.13262 -0.02350 4 1PZ -0.13280 0.07073 -0.11154 0.36992 0.11512 5 2 H 1S 0.04182 0.07667 0.01171 -0.33129 -0.09457 6 3 H 1S -0.10147 -0.00512 -0.06908 0.36049 0.10648 7 4 C 1S -0.07627 -0.16197 0.24301 -0.03995 0.02810 8 1PX -0.09598 -0.09312 -0.21836 -0.00433 -0.11129 9 1PY -0.14851 -0.31360 0.23984 -0.19057 0.11300 10 1PZ -0.13325 -0.13329 0.19012 0.30051 -0.20764 11 5 H 1S 0.05624 -0.04904 -0.04444 -0.29711 0.21437 12 6 H 1S -0.09734 -0.02432 0.11472 0.32281 -0.18804 13 7 C 1S 0.25043 0.03843 -0.16826 0.06277 0.01565 14 1PX -0.30771 -0.04895 0.23960 -0.19351 0.18875 15 1PY 0.16117 -0.46571 -0.01700 0.04947 -0.00874 16 1PZ -0.28734 -0.03424 0.23222 0.08101 -0.28100 17 8 H 1S 0.04715 -0.01956 -0.03404 0.17502 -0.27872 18 9 H 1S 0.12189 -0.00094 -0.12095 -0.15435 0.28964 19 10 C 1S -0.18692 0.14273 0.07028 -0.05543 -0.12789 20 1PX -0.12436 0.17104 0.27540 -0.03255 0.17885 21 1PY 0.35015 -0.18339 -0.16253 0.06284 0.06654 22 1PZ -0.10791 0.13255 -0.00349 -0.02979 0.04194 23 11 H 1S -0.07682 -0.06444 -0.14084 0.00935 -0.04100 24 12 C 1S -0.15078 -0.17217 -0.07951 -0.04777 0.10094 25 1PX 0.12500 0.23238 0.30749 0.03273 0.17969 26 1PY 0.27646 0.20726 0.12716 0.04198 -0.12914 27 1PZ -0.08254 -0.14563 0.00286 -0.04333 -0.02801 28 13 H 1S -0.09614 0.04325 0.13520 0.00340 0.09669 29 14 C 1S 0.24237 0.00450 0.17836 0.04776 -0.04151 30 1PX 0.30563 0.08982 0.26903 0.20172 0.21920 31 1PY 0.01109 0.48098 -0.01647 0.03459 -0.02245 32 1PZ -0.26464 -0.03596 -0.21699 0.16038 0.34403 33 15 H 1S 0.02304 0.02139 0.04704 0.21655 0.35648 34 16 H 1S 0.11826 0.03128 0.10670 -0.21704 -0.32499 26 27 28 29 30 V V V V V Eigenvalues -- 0.21372 0.22889 0.23186 0.23280 0.23823 1 1 C 1S -0.08191 -0.02287 -0.07673 -0.13561 0.12727 2 1PX 0.04763 0.01688 0.05492 0.04365 -0.06290 3 1PY 0.10613 -0.16539 -0.01205 0.16003 -0.08293 4 1PZ -0.18833 0.23821 0.30017 -0.16015 0.01131 5 2 H 1S 0.26205 -0.21396 -0.12553 0.28405 -0.13843 6 3 H 1S -0.08654 0.20355 0.29882 -0.01330 -0.09029 7 4 C 1S -0.09177 -0.00375 -0.15167 -0.01000 0.10456 8 1PX -0.00433 0.01096 -0.05769 -0.02397 0.05028 9 1PY 0.13331 0.19196 0.14354 -0.09141 -0.06426 10 1PZ -0.15416 -0.21167 -0.06232 0.31782 -0.02934 11 5 H 1S 0.24679 0.23160 0.23666 -0.21228 -0.09324 12 6 H 1S -0.06994 -0.17423 0.06283 0.26320 -0.09759 13 7 C 1S -0.06405 -0.23190 -0.08584 -0.19926 0.25268 14 1PX -0.28123 -0.01707 -0.01241 0.01657 0.15071 15 1PY 0.02910 -0.06408 0.00030 0.04451 0.11250 16 1PZ 0.28702 0.00987 -0.09114 -0.31786 0.03751 17 8 H 1S 0.39327 0.17411 0.03035 0.03012 -0.26282 18 9 H 1S -0.26548 0.14205 0.12135 0.40334 -0.17397 19 10 C 1S -0.10956 0.38544 -0.26792 0.05053 -0.25349 20 1PX -0.12174 -0.19631 -0.03966 -0.15210 -0.22730 21 1PY -0.10036 0.02002 -0.19868 0.04172 -0.09484 22 1PZ 0.01331 -0.00590 0.08098 0.02185 0.03535 23 11 H 1S 0.22949 -0.19557 0.36112 0.01910 0.36494 24 12 C 1S -0.15097 -0.38203 0.04040 -0.27626 -0.23732 25 1PX 0.05393 -0.20025 0.15290 0.00238 0.22047 26 1PY -0.07835 0.00970 -0.03312 -0.22749 -0.11171 27 1PZ 0.02465 0.00707 0.04712 0.08155 0.03328 28 13 H 1S 0.20986 0.19756 0.06489 0.38394 0.34215 29 14 C 1S -0.05115 0.22013 -0.23841 -0.05711 0.26267 30 1PX 0.21668 -0.02588 -0.00470 0.02206 -0.13454 31 1PY -0.00321 0.05268 0.00951 0.00339 0.14933 32 1PZ 0.18484 -0.05060 -0.33992 -0.00128 0.01748 33 15 H 1S 0.29417 -0.19496 0.03903 0.04325 -0.27382 34 16 H 1S -0.15585 -0.09925 0.44408 0.02427 -0.17115 31 32 33 34 V V V V Eigenvalues -- 0.24033 0.24054 0.24167 0.24722 1 1 C 1S 0.34016 -0.14788 0.36659 -0.06675 2 1PX -0.22155 0.07239 -0.03952 -0.03637 3 1PY -0.10273 0.10136 -0.13006 0.10439 4 1PZ -0.02242 0.11345 -0.06533 0.09300 5 2 H 1S -0.30912 0.11185 -0.28050 0.03339 6 3 H 1S -0.29974 0.22520 -0.31351 0.10605 7 4 C 1S 0.32769 0.21460 -0.35186 0.07837 8 1PX 0.19022 0.08719 -0.00570 -0.05227 9 1PY -0.09881 -0.12777 0.11976 -0.09857 10 1PZ -0.05819 -0.13719 0.08349 -0.10087 11 5 H 1S -0.27197 -0.17316 0.26190 -0.04604 12 6 H 1S -0.29454 -0.28474 0.30645 -0.11679 13 7 C 1S -0.23459 -0.07748 0.04604 0.34840 14 1PX -0.06937 -0.23471 -0.13655 0.11812 15 1PY 0.09408 0.07294 -0.01938 0.01133 16 1PZ -0.02355 0.04537 -0.00681 0.12890 17 8 H 1S 0.19903 0.24917 0.06784 -0.25207 18 9 H 1S 0.16541 0.00790 -0.03369 -0.30696 19 10 C 1S -0.00636 -0.15546 -0.02183 0.18074 20 1PX -0.05591 0.36021 0.22459 -0.09862 21 1PY -0.07052 0.15801 0.19775 0.24170 22 1PZ 0.01954 -0.08507 -0.07311 -0.11593 23 11 H 1S 0.07603 -0.20290 -0.23971 -0.23226 24 12 C 1S -0.04053 0.15749 0.02109 -0.18371 25 1PX -0.02625 0.32174 0.18299 -0.13899 26 1PY -0.01270 -0.22105 -0.23510 -0.21984 27 1PZ -0.00215 0.09277 0.08054 0.11159 28 13 H 1S 0.01949 0.20095 0.23997 0.23569 29 14 C 1S -0.23611 0.05014 -0.06981 -0.32761 30 1PX 0.13433 -0.22568 -0.11556 0.11064 31 1PY 0.08738 -0.01764 0.04622 -0.03228 32 1PZ -0.03579 -0.04326 -0.00705 -0.11397 33 15 H 1S 0.23192 -0.21667 -0.04314 0.23393 34 16 H 1S 0.17728 -0.00096 0.05420 0.28641 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08812 2 1PX -0.02293 1.00209 3 1PY -0.03416 0.03029 1.02383 4 1PZ -0.00993 0.01303 -0.03257 1.12940 5 2 H 1S 0.50932 -0.29231 -0.58105 0.54156 0.87766 6 3 H 1S 0.50530 -0.29511 -0.14534 -0.78226 0.01440 7 4 C 1S 0.20393 0.44384 0.00126 -0.00033 -0.00676 8 1PX -0.43710 -0.73642 0.03382 0.01605 0.00765 9 1PY 0.06577 0.08809 0.08875 0.00969 -0.00426 10 1PZ 0.03284 0.04718 0.00755 0.06564 -0.00982 11 5 H 1S -0.00888 -0.00904 -0.00599 -0.00850 -0.02379 12 6 H 1S -0.00600 -0.00575 -0.00653 0.00438 0.04263 13 7 C 1S -0.00088 -0.00521 -0.00599 -0.00441 0.01603 14 1PX 0.01066 0.02401 -0.00675 -0.00242 -0.01641 15 1PY -0.00293 0.01901 0.00729 0.00512 -0.02546 16 1PZ -0.00938 0.00386 -0.00277 -0.00053 -0.01187 17 8 H 1S 0.03600 0.05948 0.00340 0.00203 -0.00480 18 9 H 1S -0.00782 0.00114 -0.01048 -0.00209 0.00500 19 10 C 1S -0.01971 -0.01368 -0.01369 -0.00468 0.00569 20 1PX 0.00597 -0.01288 0.01399 0.00567 -0.00239 21 1PY 0.02700 0.01162 0.02723 0.00949 -0.00709 22 1PZ 0.02909 -0.02751 0.06335 0.01982 -0.01262 23 11 H 1S 0.00818 0.00396 0.00445 0.00225 0.00694 24 12 C 1S 0.00044 -0.00266 -0.00611 0.00687 0.03483 25 1PX -0.00311 0.00707 0.01062 -0.00750 -0.03024 26 1PY 0.00446 -0.00903 0.00800 0.00037 -0.03987 27 1PZ 0.00267 0.00083 -0.02700 -0.00171 0.01842 28 13 H 1S 0.02652 -0.01493 0.04816 0.01487 -0.00901 29 14 C 1S 0.19933 -0.12202 0.40279 0.12747 -0.00910 30 1PX 0.17385 -0.00549 0.27450 0.08298 -0.00917 31 1PY -0.38102 0.22285 -0.57643 -0.21862 0.00205 32 1PZ -0.13387 0.07538 -0.22303 -0.00338 0.00157 33 15 H 1S -0.01060 -0.00594 -0.01077 -0.00037 0.01115 34 16 H 1S 0.00169 0.00053 0.00078 -0.00887 -0.01924 6 7 8 9 10 6 3 H 1S 0.87241 7 4 C 1S -0.00735 1.08818 8 1PX 0.00360 0.01709 0.99070 9 1PY -0.00909 -0.03666 -0.02542 1.03854 10 1PZ 0.00151 -0.01505 -0.01257 -0.03723 1.12557 11 5 H 1S 0.03416 0.50917 0.23489 -0.67162 0.45793 12 6 H 1S -0.02347 0.50518 0.22047 -0.10143 -0.81313 13 7 C 1S 0.02248 0.19910 0.18893 0.36411 0.15497 14 1PX -0.02081 -0.23204 -0.10170 -0.33951 -0.14445 15 1PY -0.03326 -0.33940 -0.29941 -0.44994 -0.23786 16 1PZ -0.00986 -0.15511 -0.13199 -0.23553 -0.03206 17 8 H 1S -0.00689 -0.01087 0.00415 -0.01110 -0.00249 18 9 H 1S 0.00286 0.00311 -0.00193 0.00198 -0.00918 19 10 C 1S 0.00372 -0.00021 0.00143 -0.00612 0.00780 20 1PX 0.00062 0.00291 0.00763 -0.01074 0.00782 21 1PY -0.00657 0.00312 0.00842 0.00566 -0.00084 22 1PZ -0.00724 0.00241 -0.00465 -0.02857 -0.00124 23 11 H 1S 0.00314 0.02536 0.02265 0.04218 0.01737 24 12 C 1S 0.00226 -0.02080 0.01325 -0.01436 -0.00668 25 1PX -0.00162 -0.00028 -0.01960 -0.00714 -0.00429 26 1PY 0.00186 0.02970 -0.00532 0.02949 0.01357 27 1PZ 0.01297 0.03003 0.04095 0.05785 0.02173 28 13 H 1S 0.00211 0.00848 -0.00344 0.00454 0.00319 29 14 C 1S -0.00010 -0.00039 0.00326 -0.00778 -0.00225 30 1PX 0.00139 -0.01086 0.02091 0.00426 0.00190 31 1PY 0.00504 -0.00118 -0.02187 0.01107 0.00310 32 1PZ 0.00772 -0.00777 -0.00450 -0.00338 -0.00226 33 15 H 1S -0.01667 0.03478 -0.05541 0.01202 0.00670 34 16 H 1S 0.05748 -0.00435 -0.01006 -0.01020 -0.00382 11 12 13 14 15 11 5 H 1S 0.87788 12 6 H 1S 0.01456 0.87115 13 7 C 1S -0.00905 0.00114 1.08184 14 1PX 0.00864 -0.00139 0.04026 1.07293 15 1PY 0.00075 0.00574 -0.00892 -0.00297 0.98686 16 1PZ 0.00244 0.00731 0.02653 -0.04438 -0.00044 17 8 H 1S 0.00594 -0.01374 0.51225 0.80285 -0.04205 18 9 H 1S -0.01619 0.06041 0.50200 -0.04366 -0.00913 19 10 C 1S 0.03646 -0.00163 0.22944 -0.20995 0.40040 20 1PX 0.02288 -0.00135 0.16854 -0.05896 0.28212 21 1PY -0.04599 0.00593 -0.37448 0.28506 -0.47066 22 1PZ 0.02137 0.00786 0.13498 -0.10462 0.24753 23 11 H 1S -0.00927 0.00396 -0.01865 0.01073 -0.02552 24 12 C 1S 0.00690 0.00336 -0.00199 0.01019 -0.00124 25 1PX 0.00119 -0.00150 -0.00682 0.01726 -0.02291 26 1PY -0.00936 -0.00590 0.00536 0.01202 0.00578 27 1PZ -0.01506 -0.00564 -0.01134 0.00601 -0.01874 28 13 H 1S 0.00760 0.00216 0.04484 -0.03724 0.07077 29 14 C 1S 0.02165 0.01691 -0.02930 0.02096 0.00037 30 1PX 0.01576 0.01143 -0.02101 0.01010 -0.00568 31 1PY -0.03680 -0.02831 0.00464 -0.00553 -0.04975 32 1PZ -0.01275 -0.00628 0.01180 -0.01636 0.00060 33 15 H 1S -0.00623 -0.00492 0.00994 -0.00482 -0.00033 34 16 H 1S 0.00355 0.00170 0.00364 -0.00783 0.00146 16 17 18 19 20 16 1PZ 1.11330 17 8 H 1S -0.25174 0.87147 18 9 H 1S 0.84074 0.01861 0.85883 19 10 C 1S -0.16586 -0.00730 0.00323 1.11080 20 1PX -0.11166 0.00212 -0.00095 0.04786 1.01001 21 1PY 0.26063 0.00123 0.01657 0.04183 0.03371 22 1PZ 0.05116 -0.01351 0.03635 -0.01335 -0.01203 23 11 H 1S 0.01791 -0.01618 0.02994 0.57464 0.49401 24 12 C 1S -0.00497 0.03702 0.00084 0.32327 -0.50842 25 1PX 0.00344 0.04722 0.00238 0.50704 -0.60045 26 1PY -0.02444 0.00801 -0.03798 -0.05293 0.06751 27 1PZ -0.05458 0.03394 -0.10021 0.01212 0.00875 28 13 H 1S -0.02612 -0.01153 0.00252 -0.01873 0.02047 29 14 C 1S 0.01261 0.01030 0.00330 -0.00166 0.00792 30 1PX 0.01713 0.00510 0.00815 -0.01013 0.01923 31 1PY -0.00456 -0.00159 0.00058 0.00009 0.02093 32 1PZ -0.01498 -0.00296 0.00728 -0.00529 -0.00621 33 15 H 1S -0.00283 0.00438 -0.00190 0.03718 -0.04556 34 16 H 1S 0.00602 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0.51079 -0.78616 34 16 H 1S 0.01635 0.03820 0.02797 0.50074 0.00104 31 32 33 34 31 1PY 0.98688 32 1PZ -0.00483 1.11736 33 15 H 1S 0.09140 -0.29106 0.87120 34 16 H 1S 0.01411 0.84245 0.01901 0.85947 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08812 2 1PX 0.00000 1.00209 3 1PY 0.00000 0.00000 1.02383 4 1PZ 0.00000 0.00000 0.00000 1.12940 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87766 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 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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 1PY 1.01704 22 1PZ 0.00000 1.01896 23 11 H 1S 0.00000 0.00000 0.86544 24 12 C 1S 0.00000 0.00000 0.00000 1.11036 25 1PX 0.00000 0.00000 0.00000 0.00000 0.99787 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.02866 27 1PZ 0.00000 1.01873 28 13 H 1S 0.00000 0.00000 0.86560 29 14 C 1S 0.00000 0.00000 0.00000 1.08202 30 1PX 0.00000 0.00000 0.00000 0.00000 1.06883 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98688 32 1PZ 0.00000 1.11736 33 15 H 1S 0.00000 0.00000 0.87120 34 16 H 1S 0.00000 0.00000 0.00000 0.85947 Gross orbital populations: 1 1 1 C 1S 1.08812 2 1PX 1.00209 3 1PY 1.02383 4 1PZ 1.12940 5 2 H 1S 0.87766 6 3 H 1S 0.87241 7 4 C 1S 1.08818 8 1PX 0.99070 9 1PY 1.03854 10 1PZ 1.12557 11 5 H 1S 0.87788 12 6 H 1S 0.87115 13 7 C 1S 1.08184 14 1PX 1.07293 15 1PY 0.98686 16 1PZ 1.11330 17 8 H 1S 0.87147 18 9 H 1S 0.85883 19 10 C 1S 1.11080 20 1PX 1.01001 21 1PY 1.01704 22 1PZ 1.01896 23 11 H 1S 0.86544 24 12 C 1S 1.11036 25 1PX 0.99787 26 1PY 1.02866 27 1PZ 1.01873 28 13 H 1S 0.86560 29 14 C 1S 1.08202 30 1PX 1.06883 31 1PY 0.98688 32 1PZ 1.11736 33 15 H 1S 0.87120 34 16 H 1S 0.85947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243443 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877657 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.872411 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.242993 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877879 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871147 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254927 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871468 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858827 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156818 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865442 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155625 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865596 0.000000 0.000000 0.000000 14 C 0.000000 4.255098 0.000000 0.000000 15 H 0.000000 0.000000 0.871203 0.000000 16 H 0.000000 0.000000 0.000000 0.859466 Mulliken charges: 1 1 C -0.243443 2 H 0.122343 3 H 0.127589 4 C -0.242993 5 H 0.122121 6 H 0.128853 7 C -0.254927 8 H 0.128532 9 H 0.141173 10 C -0.156818 11 H 0.134558 12 C -0.155625 13 H 0.134404 14 C -0.255098 15 H 0.128797 16 H 0.140534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006490 4 C 0.007981 7 C 0.014777 10 C -0.022260 12 C -0.021220 14 C 0.014232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0622 Y= -0.4646 Z= 0.2176 Tot= 0.5168 N-N= 1.464272083235D+02 E-N=-2.509417073063D+02 KE=-2.115754920986D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.073559 -1.100912 2 O -0.947004 -0.975529 3 O -0.944277 -0.963137 4 O -0.796064 -0.807770 5 O -0.758098 -0.774250 6 O -0.625055 -0.660073 7 O -0.615826 -0.612725 8 O -0.591637 -0.597872 9 O -0.513035 -0.471171 10 O -0.498777 -0.525648 11 O -0.495459 -0.489688 12 O -0.471543 -0.475111 13 O -0.469432 -0.482467 14 O -0.420032 -0.428771 15 O -0.416133 -0.418725 16 O -0.395529 -0.424723 17 O -0.347892 -0.370203 18 V 0.054587 -0.251946 19 V 0.147670 -0.186635 20 V 0.156767 -0.184163 21 V 0.170591 -0.193484 22 V 0.171497 -0.167853 23 V 0.186912 -0.185951 24 V 0.201558 -0.242751 25 V 0.211537 -0.223038 26 V 0.213715 -0.234788 27 V 0.228892 -0.222254 28 V 0.231856 -0.224588 29 V 0.232797 -0.220409 30 V 0.238231 -0.226180 31 V 0.240326 -0.235808 32 V 0.240544 -0.187666 33 V 0.241673 -0.221517 34 V 0.247220 -0.211324 Total kinetic energy from orbitals=-2.115754920986D+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 0.000642220 0.000003675 -0.000631572 2 1 0.000266233 0.000566039 -0.000470632 3 1 0.000392892 0.000221592 0.001178653 4 6 0.000283829 -0.001194906 0.000133763 5 1 -0.000804718 0.001415954 -0.000904878 6 1 -0.000544571 0.000187971 0.001161989 7 6 -0.000759783 -0.000206463 -0.000243830 8 1 0.000213456 -0.000114327 -0.000050553 9 1 -0.000020860 -0.000003574 -0.000251689 10 6 0.000302530 0.000342678 0.000201993 11 1 -0.000400073 -0.000355623 0.000118195 12 6 0.000408432 -0.000104089 -0.000247488 13 1 0.000096158 -0.000015285 0.000043829 14 6 -0.000575062 -0.000749671 0.000140976 15 1 0.000510394 0.000028285 0.000105931 16 1 -0.000011079 -0.000022258 -0.000284688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415954 RMS 0.000511699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001858525 RMS 0.000358557 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00700 0.01303 0.01387 0.01882 Eigenvalues --- 0.02782 0.02915 0.03611 0.04420 0.04733 Eigenvalues --- 0.05082 0.05744 0.05817 0.07885 0.08590 Eigenvalues --- 0.08649 0.09196 0.09403 0.10019 0.11803 Eigenvalues --- 0.12521 0.15999 0.16000 0.19579 0.20638 Eigenvalues --- 0.21881 0.27059 0.27139 0.28422 0.30544 Eigenvalues --- 0.31915 0.32409 0.32502 0.32599 0.32620 Eigenvalues --- 0.32691 0.32891 0.32915 0.33105 0.35372 Eigenvalues --- 0.35439 0.55153 RFO step: Lambda=-4.02752490D-05 EMin= 2.82353801D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275386 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09201 -0.00078 0.00000 -0.00238 -0.00238 2.08963 R2 2.09723 -0.00126 0.00000 -0.00386 -0.00386 2.09337 R3 2.91400 -0.00134 0.00000 -0.00490 -0.00490 2.90910 R4 2.91292 -0.00068 0.00000 -0.00244 -0.00244 2.91048 R5 2.09598 -0.00186 0.00000 -0.00568 -0.00568 2.09030 R6 2.09761 -0.00128 0.00000 -0.00394 -0.00394 2.09367 R7 2.90998 -0.00063 0.00000 -0.00227 -0.00227 2.90771 R8 2.08867 0.00022 0.00000 0.00065 0.00065 2.08932 R9 2.09935 -0.00025 0.00000 -0.00077 -0.00077 2.09857 R10 2.83637 -0.00033 0.00000 -0.00107 -0.00107 2.83529 R11 2.05075 -0.00053 0.00000 -0.00151 -0.00151 2.04924 R12 2.52800 -0.00039 0.00000 -0.00060 -0.00060 2.52740 R13 2.04969 -0.00008 0.00000 -0.00022 -0.00022 2.04946 R14 2.83421 0.00010 0.00000 0.00049 0.00049 2.83470 R15 2.09243 -0.00052 0.00000 -0.00157 -0.00157 2.09085 R16 2.10102 -0.00028 0.00000 -0.00088 -0.00088 2.10014 A1 1.84966 0.00002 0.00000 -0.00074 -0.00074 1.84892 A2 1.91398 -0.00010 0.00000 -0.00085 -0.00085 1.91313 A3 1.89984 -0.00011 0.00000 -0.00048 -0.00048 1.89936 A4 1.89473 -0.00006 0.00000 0.00014 0.00014 1.89487 A5 1.89532 -0.00003 0.00000 0.00001 0.00001 1.89533 A6 2.00401 0.00027 0.00000 0.00174 0.00174 2.00575 A7 1.91466 -0.00014 0.00000 -0.00101 -0.00101 1.91365 A8 1.90032 -0.00010 0.00000 -0.00155 -0.00155 1.89877 A9 1.99709 0.00010 0.00000 0.00060 0.00060 1.99770 A10 1.84827 0.00006 0.00000 0.00083 0.00083 1.84911 A11 1.90450 0.00007 0.00000 0.00056 0.00056 1.90506 A12 1.89303 0.00001 0.00000 0.00060 0.00060 1.89363 A13 1.91610 -0.00005 0.00000 -0.00066 -0.00066 1.91544 A14 1.91410 -0.00007 0.00000 -0.00066 -0.00066 1.91344 A15 1.93885 0.00006 0.00000 0.00082 0.00082 1.93967 A16 1.85186 0.00002 0.00000 -0.00007 -0.00007 1.85179 A17 1.93987 0.00003 0.00000 0.00098 0.00098 1.94085 A18 1.90093 0.00001 0.00000 -0.00046 -0.00047 1.90046 A19 2.04023 0.00022 0.00000 0.00103 0.00103 2.04126 A20 2.08906 -0.00017 0.00000 -0.00045 -0.00046 2.08861 A21 2.15390 -0.00004 0.00000 -0.00058 -0.00058 2.15332 A22 2.15199 -0.00006 0.00000 -0.00076 -0.00076 2.15123 A23 2.09295 0.00000 0.00000 0.00068 0.00068 2.09363 A24 2.03822 0.00007 0.00000 0.00006 0.00006 2.03828 A25 1.96312 -0.00022 0.00000 -0.00070 -0.00071 1.96241 A26 1.91031 0.00012 0.00000 0.00028 0.00029 1.91059 A27 1.90840 0.00002 0.00000 0.00016 0.00016 1.90856 A28 1.93746 0.00004 0.00000 -0.00034 -0.00034 1.93713 A29 1.89212 0.00007 0.00000 0.00036 0.00036 1.89248 A30 1.84865 -0.00002 0.00000 0.00030 0.00030 1.84895 D1 0.10188 0.00000 0.00000 0.00350 0.00350 0.10538 D2 2.11714 -0.00006 0.00000 0.00308 0.00308 2.12022 D3 -2.04499 -0.00005 0.00000 0.00311 0.00311 -2.04188 D4 -1.91155 0.00006 0.00000 0.00476 0.00476 -1.90679 D5 0.10371 0.00001 0.00000 0.00434 0.00434 0.10805 D6 2.22477 0.00002 0.00000 0.00437 0.00437 2.22913 D7 2.24709 -0.00003 0.00000 0.00346 0.00346 2.25055 D8 -2.02084 -0.00008 0.00000 0.00303 0.00304 -2.01780 D9 0.10022 -0.00007 0.00000 0.00306 0.00307 0.10329 D10 2.76567 -0.00001 0.00000 -0.00406 -0.00406 2.76161 D11 -1.35521 -0.00003 0.00000 -0.00478 -0.00478 -1.35999 D12 0.66261 0.00002 0.00000 -0.00417 -0.00417 0.65845 D13 -1.51134 -0.00007 0.00000 -0.00518 -0.00518 -1.51652 D14 0.65097 -0.00009 0.00000 -0.00590 -0.00590 0.64507 D15 2.66879 -0.00003 0.00000 -0.00529 -0.00529 2.66350 D16 0.61289 0.00000 0.00000 -0.00380 -0.00380 0.60909 D17 2.77519 -0.00001 0.00000 -0.00452 -0.00452 2.77067 D18 -1.49017 0.00004 0.00000 -0.00391 -0.00391 -1.49408 D19 -2.91175 -0.00007 0.00000 -0.00146 -0.00146 -2.91321 D20 1.34323 -0.00003 0.00000 -0.00061 -0.00061 1.34262 D21 -0.75904 -0.00003 0.00000 -0.00013 -0.00012 -0.75916 D22 1.21909 -0.00001 0.00000 -0.00101 -0.00100 1.21809 D23 -0.80911 0.00004 0.00000 -0.00016 -0.00016 -0.80927 D24 -2.91139 0.00004 0.00000 0.00033 0.00033 -2.91106 D25 -0.78669 -0.00012 0.00000 -0.00261 -0.00261 -0.78930 D26 -2.81489 -0.00008 0.00000 -0.00176 -0.00176 -2.81666 D27 1.36601 -0.00008 0.00000 -0.00127 -0.00127 1.36474 D28 -2.40093 -0.00002 0.00000 -0.00093 -0.00093 -2.40186 D29 0.74062 -0.00013 0.00000 -0.00444 -0.00444 0.73618 D30 -0.26191 -0.00002 0.00000 -0.00052 -0.00052 -0.26243 D31 2.87964 -0.00013 0.00000 -0.00403 -0.00403 2.87561 D32 1.77221 0.00002 0.00000 -0.00032 -0.00032 1.77188 D33 -1.36942 -0.00008 0.00000 -0.00384 -0.00383 -1.37326 D34 -3.13969 0.00008 0.00000 0.00188 0.00188 -3.13782 D35 0.00970 0.00009 0.00000 0.00418 0.00418 0.01388 D36 0.00186 -0.00003 0.00000 -0.00187 -0.00187 -0.00001 D37 -3.13193 -0.00002 0.00000 0.00043 0.00043 -3.13150 D38 -0.70947 0.00006 0.00000 0.00040 0.00040 -0.70907 D39 -2.85663 0.00004 0.00000 0.00079 0.00079 -2.85584 D40 1.40294 0.00000 0.00000 0.00040 0.00040 1.40334 D41 2.43943 0.00007 0.00000 0.00255 0.00255 2.44199 D42 0.29227 0.00005 0.00000 0.00294 0.00294 0.29522 D43 -1.73134 0.00001 0.00000 0.00255 0.00255 -1.72879 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.008956 0.001800 NO RMS Displacement 0.002755 0.001200 NO Predicted change in Energy=-2.014850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768059 -1.224434 -0.144845 2 1 0 -1.101428 -2.034091 0.530492 3 1 0 -1.156749 -1.486249 -1.148596 4 6 0 0.770028 -1.202313 -0.205216 5 1 0 1.176545 -2.066544 0.352807 6 1 0 1.087954 -1.342470 -1.257248 7 6 0 1.410100 0.090495 0.330068 8 1 0 2.476425 0.127156 0.040225 9 1 0 1.392855 0.083361 1.440429 10 6 0 0.672783 1.302074 -0.159378 11 1 0 1.272985 2.143918 -0.486493 12 6 0 -0.664521 1.300249 -0.178680 13 1 0 -1.255497 2.141717 -0.523475 14 6 0 -1.418971 0.097116 0.304493 15 1 0 -2.470799 0.125157 -0.037653 16 1 0 -1.458235 0.129501 1.414674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105785 0.000000 3 H 1.107765 1.767068 0.000000 4 C 1.539431 2.176113 2.164038 0.000000 5 H 2.176762 2.285123 2.834646 1.106138 0.000000 6 H 2.167062 2.909940 2.251926 1.107923 1.767600 7 C 2.588235 3.295727 3.355784 1.538692 2.169766 8 H 3.519620 4.208609 4.149257 2.177044 2.568991 9 H 2.982108 3.396033 3.958182 2.179223 2.419050 10 C 2.908518 3.841060 3.478575 2.506693 3.444372 11 H 3.953275 4.912012 4.418156 3.395489 4.294382 12 C 2.527031 3.436806 2.991253 2.884692 3.873925 13 H 3.422270 4.309520 3.682753 3.922573 4.938842 14 C 1.540157 2.166554 2.165011 2.596158 3.379417 15 H 2.175364 2.619221 2.357446 3.506168 4.273070 16 H 2.177517 2.364365 3.044979 3.059890 3.590577 6 7 8 9 10 6 H 0.000000 7 C 2.162577 0.000000 8 H 2.402309 1.105623 0.000000 9 H 3.066499 1.110518 1.771049 0.000000 10 C 2.893319 1.500372 2.161805 2.136152 0.000000 11 H 3.575360 2.214073 2.406872 2.823702 1.084411 12 C 3.349394 2.454869 3.360001 2.887061 1.337444 13 H 4.262599 3.470080 4.278254 3.886839 2.134439 14 C 3.285744 2.829195 3.904465 3.032640 2.458156 15 H 4.038077 3.898435 4.947837 4.136942 3.358877 16 H 3.973530 3.066796 4.167813 2.851579 2.897206 11 12 13 14 15 11 H 0.000000 12 C 2.135522 0.000000 13 H 2.528753 1.084530 0.000000 14 C 3.472993 1.500060 2.211933 0.000000 15 H 4.277004 2.159483 2.404058 1.106432 0.000000 16 H 3.889971 2.130589 2.801167 1.111347 1.770468 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 -0.888150 -1.139809 -0.145896 2 1 0 -1.302939 -1.911356 0.528956 3 1 0 -1.300590 -1.360496 -1.150055 4 6 0 0.644233 -1.274595 -0.204887 5 1 0 0.960019 -2.175843 0.353299 6 1 0 0.947175 -1.446287 -1.256667 7 6 0 1.412277 -0.053849 0.331266 8 1 0 2.477048 -0.126045 0.042385 9 1 0 1.393381 -0.059341 1.441610 10 6 0 0.802762 1.226651 -0.158559 11 1 0 1.485957 2.002967 -0.484943 12 6 0 -0.527742 1.361170 -0.179056 13 1 0 -1.029541 2.258549 -0.524184 14 6 0 -1.401355 0.241151 0.303165 15 1 0 -2.444532 0.376322 -0.039915 16 1 0 -1.438126 0.277216 1.413317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6187164 4.5971129 2.5822474 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 146.4911968366 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000075 0.000004 0.006653 Ang= -0.76 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) = -0.178759377241E-02 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 -0.000382031 -0.000196225 -0.000228515 2 1 -0.000095935 -0.000078074 0.000047936 3 1 -0.000076791 -0.000057320 0.000096507 4 6 0.000646879 -0.000609098 -0.000079764 5 1 -0.000014351 0.000142053 -0.000116994 6 1 0.000034617 0.000039210 0.000013269 7 6 0.000003347 0.000200521 0.000160386 8 1 0.000118876 0.000012425 -0.000022914 9 1 0.000058499 0.000037917 0.000068796 10 6 0.000328387 0.000186456 -0.000154301 11 1 -0.000088912 -0.000030547 0.000063777 12 6 -0.000140145 0.000082520 0.000026998 13 1 -0.000018183 0.000021969 0.000013795 14 6 -0.000405061 0.000106162 0.000129604 15 1 0.000053760 0.000072603 0.000007806 16 1 -0.000022956 0.000069428 -0.000026386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646879 RMS 0.000183134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784885 RMS 0.000122191 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.81D-05 DEPred=-2.01D-05 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D-01 7.1074D-02 Trust test= 8.98D-01 RLast= 2.37D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00273 0.00682 0.01303 0.01387 0.01886 Eigenvalues --- 0.02789 0.02909 0.03603 0.04401 0.04685 Eigenvalues --- 0.05081 0.05741 0.05821 0.07870 0.08615 Eigenvalues --- 0.08695 0.09219 0.09382 0.10040 0.11805 Eigenvalues --- 0.12527 0.15913 0.16002 0.19375 0.20625 Eigenvalues --- 0.21864 0.27011 0.27097 0.28384 0.30561 Eigenvalues --- 0.30952 0.32411 0.32481 0.32597 0.32630 Eigenvalues --- 0.32822 0.32881 0.33071 0.35277 0.35429 Eigenvalues --- 0.39648 0.56721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.29751967D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90658 0.09342 Iteration 1 RMS(Cart)= 0.00189428 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08963 0.00012 0.00022 -0.00018 0.00005 2.08968 R2 2.09337 -0.00005 0.00036 -0.00093 -0.00057 2.09280 R3 2.90910 0.00078 0.00046 0.00151 0.00197 2.91107 R4 2.91048 0.00044 0.00023 0.00098 0.00121 2.91168 R5 2.09030 -0.00018 0.00053 -0.00167 -0.00114 2.08916 R6 2.09367 -0.00001 0.00037 -0.00084 -0.00047 2.09320 R7 2.90771 0.00044 0.00021 0.00085 0.00106 2.90877 R8 2.08932 0.00012 -0.00006 0.00047 0.00041 2.08973 R9 2.09857 0.00007 0.00007 0.00003 0.00010 2.09867 R10 2.83529 0.00017 0.00010 0.00018 0.00028 2.83557 R11 2.04924 -0.00009 0.00014 -0.00055 -0.00041 2.04883 R12 2.52740 0.00030 0.00006 0.00034 0.00040 2.52780 R13 2.04946 0.00002 0.00002 0.00001 0.00003 2.04950 R14 2.83470 0.00016 -0.00005 0.00061 0.00056 2.83526 R15 2.09085 -0.00005 0.00015 -0.00047 -0.00032 2.09053 R16 2.10014 -0.00002 0.00008 -0.00025 -0.00017 2.09997 A1 1.84892 -0.00005 0.00007 -0.00095 -0.00088 1.84804 A2 1.91313 0.00007 0.00008 0.00008 0.00016 1.91329 A3 1.89936 -0.00002 0.00004 -0.00051 -0.00046 1.89890 A4 1.89487 0.00004 -0.00001 0.00068 0.00067 1.89554 A5 1.89533 0.00000 0.00000 -0.00005 -0.00005 1.89527 A6 2.00575 -0.00004 -0.00016 0.00061 0.00045 2.00620 A7 1.91365 0.00008 0.00009 0.00040 0.00049 1.91414 A8 1.89877 0.00004 0.00014 -0.00008 0.00007 1.89884 A9 1.99770 -0.00010 -0.00006 -0.00031 -0.00037 1.99733 A10 1.84911 -0.00002 -0.00008 0.00012 0.00004 1.84915 A11 1.90506 0.00001 -0.00005 0.00015 0.00010 1.90516 A12 1.89363 -0.00001 -0.00006 -0.00026 -0.00031 1.89331 A13 1.91544 -0.00002 0.00006 -0.00024 -0.00018 1.91526 A14 1.91344 0.00004 0.00006 0.00032 0.00038 1.91382 A15 1.93967 0.00005 -0.00008 0.00039 0.00031 1.93998 A16 1.85179 -0.00002 0.00001 -0.00037 -0.00036 1.85142 A17 1.94085 -0.00001 -0.00009 -0.00008 -0.00017 1.94067 A18 1.90046 -0.00004 0.00004 -0.00003 0.00001 1.90047 A19 2.04126 0.00003 -0.00010 0.00033 0.00023 2.04149 A20 2.08861 0.00003 0.00004 0.00020 0.00024 2.08885 A21 2.15332 -0.00006 0.00005 -0.00053 -0.00047 2.15284 A22 2.15123 -0.00004 0.00007 -0.00051 -0.00043 2.15080 A23 2.09363 0.00010 -0.00006 0.00091 0.00085 2.09448 A24 2.03828 -0.00006 -0.00001 -0.00042 -0.00042 2.03786 A25 1.96241 0.00000 0.00007 0.00027 0.00034 1.96275 A26 1.91059 0.00005 -0.00003 0.00057 0.00055 1.91114 A27 1.90856 0.00006 -0.00002 0.00031 0.00030 1.90886 A28 1.93713 -0.00002 0.00003 -0.00054 -0.00051 1.93662 A29 1.89248 -0.00006 -0.00003 -0.00054 -0.00058 1.89190 A30 1.84895 -0.00001 -0.00003 -0.00010 -0.00013 1.84882 D1 0.10538 0.00000 -0.00033 0.00350 0.00318 0.10856 D2 2.12022 0.00004 -0.00029 0.00382 0.00353 2.12375 D3 -2.04188 -0.00001 -0.00029 0.00322 0.00293 -2.03896 D4 -1.90679 0.00000 -0.00044 0.00421 0.00376 -1.90302 D5 0.10805 0.00003 -0.00041 0.00452 0.00412 0.11217 D6 2.22913 -0.00001 -0.00041 0.00392 0.00351 2.23265 D7 2.25055 0.00000 -0.00032 0.00334 0.00302 2.25357 D8 -2.01780 0.00004 -0.00028 0.00366 0.00338 -2.01442 D9 0.10329 -0.00001 -0.00029 0.00306 0.00277 0.10606 D10 2.76161 0.00000 0.00038 -0.00389 -0.00351 2.75811 D11 -1.35999 0.00000 0.00045 -0.00397 -0.00352 -1.36351 D12 0.65845 0.00004 0.00039 -0.00359 -0.00320 0.65524 D13 -1.51652 -0.00007 0.00048 -0.00530 -0.00482 -1.52133 D14 0.64507 -0.00007 0.00055 -0.00538 -0.00483 0.64023 D15 2.66350 -0.00003 0.00049 -0.00501 -0.00451 2.65899 D16 0.60909 -0.00005 0.00036 -0.00404 -0.00368 0.60540 D17 2.77067 -0.00004 0.00042 -0.00412 -0.00370 2.76697 D18 -1.49408 0.00000 0.00037 -0.00374 -0.00338 -1.49746 D19 -2.91321 0.00003 0.00014 -0.00065 -0.00051 -2.91372 D20 1.34262 0.00004 0.00006 -0.00024 -0.00019 1.34244 D21 -0.75916 0.00003 0.00001 -0.00066 -0.00065 -0.75981 D22 1.21809 -0.00002 0.00009 -0.00107 -0.00097 1.21711 D23 -0.80927 0.00000 0.00001 -0.00066 -0.00065 -0.80992 D24 -2.91106 -0.00001 -0.00003 -0.00108 -0.00111 -2.91217 D25 -0.78930 0.00001 0.00024 -0.00115 -0.00091 -0.79021 D26 -2.81666 0.00002 0.00016 -0.00075 -0.00058 -2.81724 D27 1.36474 0.00001 0.00012 -0.00116 -0.00104 1.36370 D28 -2.40186 0.00001 0.00009 -0.00143 -0.00134 -2.40321 D29 0.73618 0.00004 0.00042 -0.00129 -0.00088 0.73530 D30 -0.26243 0.00000 0.00005 -0.00153 -0.00148 -0.26391 D31 2.87561 0.00004 0.00038 -0.00139 -0.00102 2.87460 D32 1.77188 -0.00005 0.00003 -0.00205 -0.00202 1.76987 D33 -1.37326 -0.00002 0.00036 -0.00191 -0.00155 -1.37481 D34 -3.13782 -0.00002 -0.00018 0.00009 -0.00008 -3.13790 D35 0.01388 0.00000 -0.00039 0.00081 0.00042 0.01430 D36 -0.00001 0.00001 0.00017 0.00024 0.00041 0.00040 D37 -3.13150 0.00003 -0.00004 0.00095 0.00091 -3.13059 D38 -0.70907 0.00000 -0.00004 0.00195 0.00192 -0.70716 D39 -2.85584 -0.00004 -0.00007 0.00141 0.00134 -2.85451 D40 1.40334 0.00002 -0.00004 0.00215 0.00211 1.40545 D41 2.44199 0.00002 -0.00024 0.00262 0.00239 2.44437 D42 0.29522 -0.00003 -0.00028 0.00208 0.00180 0.29702 D43 -1.72879 0.00004 -0.00024 0.00282 0.00258 -1.72621 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.006959 0.001800 NO RMS Displacement 0.001894 0.001200 NO Predicted change in Energy=-2.511526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768354 -1.225297 -0.143954 2 1 0 -1.101003 -2.033522 0.533489 3 1 0 -1.158527 -1.489932 -1.146055 4 6 0 0.770707 -1.202849 -0.205928 5 1 0 1.178223 -2.066914 0.350429 6 1 0 1.087563 -1.341549 -1.258212 7 6 0 1.410826 0.090373 0.329915 8 1 0 2.477196 0.127364 0.039463 9 1 0 1.394573 0.082900 1.440342 10 6 0 0.673224 1.302354 -0.158557 11 1 0 1.272940 2.144863 -0.484131 12 6 0 -0.664280 1.300421 -0.178470 13 1 0 -1.254796 2.142481 -0.522660 14 6 0 -1.420093 0.097258 0.303417 15 1 0 -2.471018 0.126060 -0.040878 16 1 0 -1.461763 0.130634 1.413393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105809 0.000000 3 H 1.107462 1.766259 0.000000 4 C 1.540472 2.177166 2.165225 0.000000 5 H 2.177589 2.286809 2.834215 1.105536 0.000000 6 H 2.167837 2.911846 2.253779 1.107673 1.766946 7 C 2.589279 3.295703 3.358188 1.539255 2.169887 8 H 3.520928 4.209157 4.152057 2.177565 2.568830 9 H 2.983225 3.395516 3.959997 2.180038 2.420004 10 C 2.909877 3.841208 3.482431 2.507547 3.444714 11 H 3.954818 4.912236 4.422885 3.396589 4.294709 12 C 2.528097 3.436974 2.994423 2.885533 3.874725 13 H 3.423737 4.310233 3.686775 3.923547 4.939724 14 C 1.540797 2.166789 2.165308 2.597944 3.381877 15 H 2.176202 2.621190 2.357006 3.507424 4.275420 16 H 2.178232 2.363885 3.044497 3.063380 3.595641 6 7 8 9 10 6 H 0.000000 7 C 2.162649 0.000000 8 H 2.402654 1.105838 0.000000 9 H 3.066840 1.110571 1.771020 0.000000 10 C 2.893292 1.500519 2.161973 2.136327 0.000000 11 H 3.576120 2.214185 2.407215 2.823133 1.084195 12 C 3.348851 2.455348 3.360421 2.888215 1.337654 13 H 4.262177 3.470385 4.278369 3.887726 2.134397 14 C 3.285908 2.831051 3.906333 3.035647 2.459198 15 H 4.037237 3.899676 4.948867 4.139889 3.359134 16 H 3.975407 3.070393 4.171701 2.856863 2.898642 11 12 13 14 15 11 H 0.000000 12 C 2.135259 0.000000 13 H 2.528031 1.084547 0.000000 14 C 3.473520 1.500357 2.211937 0.000000 15 H 4.276595 2.159250 2.403594 1.106261 0.000000 16 H 3.890542 2.130353 2.799762 1.111259 1.770175 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 -0.888637 -1.140539 -0.144673 2 1 0 -1.302553 -1.910554 0.532501 3 1 0 -1.302900 -1.364118 -1.147105 4 6 0 0.644743 -1.275161 -0.205312 5 1 0 0.961543 -2.176215 0.351417 6 1 0 0.946709 -1.445566 -1.257319 7 6 0 1.412940 -0.053896 0.331056 8 1 0 2.477773 -0.125873 0.041527 9 1 0 1.395056 -0.059549 1.441468 10 6 0 0.803196 1.226929 -0.158084 11 1 0 1.485980 2.003854 -0.483157 12 6 0 -0.527515 1.361395 -0.179156 13 1 0 -1.028788 2.259246 -0.523878 14 6 0 -1.402495 0.241632 0.302103 15 1 0 -2.444708 0.377413 -0.043104 16 1 0 -1.441499 0.279207 1.412041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6157329 4.5943481 2.5798746 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 146.4649536695 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 0.000005 0.000024 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) = -0.179041364038E-02 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045148 0.000089063 0.000016599 2 1 0.000000199 -0.000040094 0.000071315 3 1 -0.000001584 -0.000025735 -0.000025289 4 6 0.000036946 -0.000014857 -0.000001930 5 1 -0.000002511 -0.000034258 0.000032047 6 1 0.000002863 0.000037407 -0.000081465 7 6 -0.000097039 0.000066651 0.000044427 8 1 0.000000708 -0.000006314 -0.000016417 9 1 0.000012030 0.000002383 0.000001365 10 6 -0.000025620 -0.000081490 -0.000055910 11 1 -0.000003569 0.000020706 0.000020540 12 6 0.000054849 -0.000092241 0.000080988 13 1 -0.000020572 0.000014684 0.000010279 14 6 0.000069741 0.000056874 -0.000049910 15 1 0.000017344 -0.000002720 -0.000039955 16 1 0.000001364 0.000009941 -0.000006684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097039 RMS 0.000043090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110056 RMS 0.000024003 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.82D-06 DEPred=-2.51D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 5.0454D-01 5.2166D-02 Trust test= 1.12D+00 RLast= 1.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00197 0.00648 0.01306 0.01370 0.01880 Eigenvalues --- 0.02779 0.02904 0.03619 0.04462 0.04649 Eigenvalues --- 0.05107 0.05727 0.05822 0.07895 0.08617 Eigenvalues --- 0.08772 0.09225 0.09429 0.10054 0.11807 Eigenvalues --- 0.12529 0.15898 0.16009 0.19473 0.20609 Eigenvalues --- 0.21916 0.26903 0.28253 0.29129 0.30562 Eigenvalues --- 0.31825 0.32423 0.32499 0.32626 0.32699 Eigenvalues --- 0.32877 0.33069 0.33979 0.35279 0.35480 Eigenvalues --- 0.40927 0.59344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.35666149D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15666 -0.14023 -0.01643 Iteration 1 RMS(Cart)= 0.00224115 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08968 0.00007 -0.00003 0.00020 0.00017 2.08984 R2 2.09280 0.00003 -0.00015 -0.00005 -0.00021 2.09259 R3 2.91107 0.00001 0.00023 0.00010 0.00033 2.91140 R4 2.91168 -0.00004 0.00015 -0.00003 0.00012 2.91181 R5 2.08916 0.00004 -0.00027 -0.00011 -0.00038 2.08878 R6 2.09320 0.00007 -0.00014 0.00011 -0.00003 2.09317 R7 2.90877 0.00000 0.00013 -0.00003 0.00010 2.90886 R8 2.08973 0.00000 0.00007 0.00007 0.00015 2.08988 R9 2.09867 0.00000 0.00000 -0.00001 0.00000 2.09867 R10 2.83557 -0.00007 0.00003 -0.00033 -0.00030 2.83527 R11 2.04883 0.00001 -0.00009 -0.00005 -0.00014 2.04869 R12 2.52780 -0.00008 0.00005 -0.00015 -0.00009 2.52771 R13 2.04950 0.00002 0.00000 0.00006 0.00006 2.04956 R14 2.83526 -0.00011 0.00010 -0.00026 -0.00016 2.83510 R15 2.09053 0.00000 -0.00008 -0.00009 -0.00016 2.09037 R16 2.09997 -0.00001 -0.00004 -0.00006 -0.00010 2.09987 A1 1.84804 0.00000 -0.00015 0.00001 -0.00014 1.84790 A2 1.91329 0.00000 0.00001 -0.00020 -0.00019 1.91311 A3 1.89890 0.00001 -0.00008 -0.00013 -0.00021 1.89869 A4 1.89554 -0.00001 0.00011 -0.00007 0.00004 1.89559 A5 1.89527 0.00001 -0.00001 0.00013 0.00012 1.89539 A6 2.00620 -0.00002 0.00010 0.00024 0.00033 2.00653 A7 1.91414 0.00000 0.00006 -0.00008 -0.00001 1.91413 A8 1.89884 0.00000 -0.00002 -0.00005 -0.00006 1.89877 A9 1.99733 -0.00003 -0.00005 -0.00032 -0.00037 1.99697 A10 1.84915 0.00001 0.00002 0.00049 0.00051 1.84965 A11 1.90516 0.00001 0.00003 0.00011 0.00014 1.90530 A12 1.89331 0.00001 -0.00004 -0.00010 -0.00013 1.89318 A13 1.91526 -0.00002 -0.00004 -0.00025 -0.00029 1.91497 A14 1.91382 0.00000 0.00005 0.00029 0.00033 1.91415 A15 1.93998 0.00001 0.00006 -0.00016 -0.00010 1.93988 A16 1.85142 0.00000 -0.00006 0.00002 -0.00003 1.85139 A17 1.94067 -0.00001 -0.00001 -0.00018 -0.00019 1.94048 A18 1.90047 0.00000 -0.00001 0.00030 0.00029 1.90076 A19 2.04149 0.00001 0.00005 0.00014 0.00020 2.04169 A20 2.08885 -0.00001 0.00003 -0.00003 -0.00001 2.08884 A21 2.15284 -0.00001 -0.00008 -0.00010 -0.00019 2.15265 A22 2.15080 0.00000 -0.00008 -0.00012 -0.00020 2.15059 A23 2.09448 0.00002 0.00014 0.00040 0.00054 2.09502 A24 2.03786 -0.00002 -0.00006 -0.00028 -0.00034 2.03752 A25 1.96275 0.00003 0.00004 0.00063 0.00067 1.96342 A26 1.91114 -0.00002 0.00009 -0.00018 -0.00009 1.91105 A27 1.90886 0.00000 0.00005 -0.00005 0.00000 1.90886 A28 1.93662 -0.00001 -0.00009 -0.00028 -0.00037 1.93625 A29 1.89190 -0.00002 -0.00008 -0.00030 -0.00038 1.89152 A30 1.84882 0.00002 -0.00002 0.00014 0.00013 1.84895 D1 0.10856 0.00000 0.00056 0.00419 0.00475 0.11331 D2 2.12375 0.00002 0.00060 0.00471 0.00531 2.12906 D3 -2.03896 0.00001 0.00051 0.00433 0.00484 -2.03412 D4 -1.90302 0.00000 0.00067 0.00432 0.00499 -1.89803 D5 0.11217 0.00002 0.00072 0.00484 0.00555 0.11772 D6 2.23265 0.00001 0.00062 0.00446 0.00508 2.23773 D7 2.25357 0.00001 0.00053 0.00404 0.00458 2.25814 D8 -2.01442 0.00003 0.00058 0.00456 0.00514 -2.00929 D9 0.10606 0.00001 0.00048 0.00418 0.00467 0.11072 D10 2.75811 -0.00002 -0.00062 -0.00414 -0.00476 2.75335 D11 -1.36351 -0.00002 -0.00063 -0.00419 -0.00483 -1.36834 D12 0.65524 -0.00001 -0.00057 -0.00415 -0.00472 0.65052 D13 -1.52133 0.00000 -0.00084 -0.00413 -0.00497 -1.52630 D14 0.64023 0.00000 -0.00085 -0.00418 -0.00503 0.63520 D15 2.65899 0.00001 -0.00079 -0.00414 -0.00493 2.65406 D16 0.60540 -0.00002 -0.00064 -0.00396 -0.00460 0.60081 D17 2.76697 -0.00002 -0.00065 -0.00401 -0.00466 2.76231 D18 -1.49746 -0.00001 -0.00059 -0.00396 -0.00455 -1.50202 D19 -2.91372 0.00000 -0.00010 -0.00184 -0.00195 -2.91566 D20 1.34244 0.00001 -0.00004 -0.00189 -0.00193 1.34050 D21 -0.75981 -0.00001 -0.00010 -0.00235 -0.00246 -0.76227 D22 1.21711 0.00001 -0.00017 -0.00161 -0.00178 1.21534 D23 -0.80992 0.00002 -0.00010 -0.00166 -0.00176 -0.81168 D24 -2.91217 0.00001 -0.00017 -0.00212 -0.00228 -2.91445 D25 -0.79021 -0.00001 -0.00018 -0.00219 -0.00238 -0.79258 D26 -2.81724 -0.00001 -0.00012 -0.00224 -0.00236 -2.81960 D27 1.36370 -0.00002 -0.00018 -0.00270 -0.00288 1.36081 D28 -2.40321 0.00000 -0.00023 -0.00057 -0.00080 -2.40401 D29 0.73530 0.00002 -0.00021 0.00002 -0.00019 0.73511 D30 -0.26391 -0.00002 -0.00024 -0.00113 -0.00137 -0.26528 D31 2.87460 0.00000 -0.00023 -0.00054 -0.00076 2.87383 D32 1.76987 -0.00002 -0.00032 -0.00102 -0.00135 1.76852 D33 -1.37481 0.00000 -0.00031 -0.00043 -0.00073 -1.37555 D34 -3.13790 -0.00001 0.00002 -0.00016 -0.00014 -3.13804 D35 0.01430 -0.00001 0.00013 0.00026 0.00039 0.01469 D36 0.00040 0.00001 0.00003 0.00048 0.00051 0.00091 D37 -3.13059 0.00001 0.00015 0.00090 0.00105 -3.12954 D38 -0.70716 0.00000 0.00031 0.00163 0.00194 -0.70522 D39 -2.85451 0.00001 0.00022 0.00161 0.00184 -2.85267 D40 1.40545 0.00001 0.00034 0.00177 0.00211 1.40756 D41 2.44437 0.00000 0.00042 0.00202 0.00244 2.44681 D42 0.29702 0.00001 0.00033 0.00200 0.00234 0.29936 D43 -1.72621 0.00001 0.00045 0.00216 0.00261 -1.72360 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008660 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy=-6.366161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768269 -1.225844 -0.142468 2 1 0 -1.099139 -2.032317 0.538072 3 1 0 -1.159953 -1.493969 -1.142930 4 6 0 0.770847 -1.202674 -0.207083 5 1 0 1.179583 -2.067370 0.346991 6 1 0 1.085845 -1.338872 -1.260237 7 6 0 1.410900 0.090083 0.330105 8 1 0 2.477326 0.127140 0.039567 9 1 0 1.394780 0.081819 1.440526 10 6 0 0.673667 1.302329 -0.157776 11 1 0 1.273350 2.145381 -0.481750 12 6 0 -0.663774 1.300389 -0.178524 13 1 0 -1.253926 2.142908 -0.522321 14 6 0 -1.420529 0.097449 0.302177 15 1 0 -2.470509 0.126326 -0.044712 16 1 0 -1.464783 0.131868 1.411966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105897 0.000000 3 H 1.107354 1.766150 0.000000 4 C 1.540646 2.177249 2.165329 0.000000 5 H 2.177581 2.286988 2.832328 1.105333 0.000000 6 H 2.167930 2.913578 2.254201 1.107658 1.767110 7 C 2.589164 3.293650 3.359812 1.539305 2.169884 8 H 3.521021 4.207477 4.154045 2.177455 2.567980 9 H 2.982387 3.391700 3.960305 2.180328 2.420980 10 C 2.910511 3.840171 3.485968 2.507372 3.444649 11 H 3.955816 4.911406 4.427526 3.396678 4.294516 12 C 2.528651 3.436566 2.997450 2.885183 3.875039 13 H 3.424711 4.310557 3.690645 3.923265 4.940051 14 C 1.540862 2.166759 2.165374 2.598422 3.383641 15 H 2.176129 2.622981 2.355630 3.506992 4.276552 16 H 2.178251 2.362432 3.043642 3.066001 3.600484 6 7 8 9 10 6 H 0.000000 7 C 2.162581 0.000000 8 H 2.403102 1.105916 0.000000 9 H 3.067234 1.110569 1.771058 0.000000 10 C 2.891583 1.500360 2.161758 2.136403 0.000000 11 H 3.575082 2.214109 2.407202 2.822796 1.084120 12 C 3.346187 2.455161 3.360147 2.888578 1.337604 13 H 4.259324 3.470161 4.278000 3.887994 2.134264 14 C 3.284214 2.831576 3.906804 3.036782 2.459461 15 H 4.033851 3.899632 4.948552 4.141058 3.358811 16 H 3.976109 3.072738 4.174173 2.860143 2.899489 11 12 13 14 15 11 H 0.000000 12 C 2.135043 0.000000 13 H 2.527603 1.084580 0.000000 14 C 3.473550 1.500272 2.211664 0.000000 15 H 4.275987 2.158847 2.403079 1.106175 0.000000 16 H 3.890729 2.129957 2.798251 1.111204 1.770148 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 -0.893535 -1.137256 -0.143036 2 1 0 -1.308733 -1.903887 0.537328 3 1 0 -1.310666 -1.362479 -1.143790 4 6 0 0.639390 -1.277681 -0.206376 5 1 0 0.953535 -2.180777 0.348143 6 1 0 0.938998 -1.446783 -1.259252 7 6 0 1.412675 -0.060094 0.331183 8 1 0 2.477242 -0.136560 0.041526 9 1 0 1.394867 -0.066365 1.441592 10 6 0 0.808746 1.223487 -0.157459 11 1 0 1.494832 1.998017 -0.481039 12 6 0 -0.521321 1.363587 -0.179317 13 1 0 -1.018382 2.263942 -0.523707 14 6 0 -1.401936 0.247917 0.300904 15 1 0 -2.442629 0.388063 -0.046859 16 1 0 -1.443186 0.287074 1.410652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6159644 4.5937835 2.5793718 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 146.4626702581 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000037 0.000008 0.002145 Ang= 0.25 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) = -0.179153122792E-02 A.U. after 9 cycles NFock= 8 Conv=0.59D-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 0.000026570 0.000064244 0.000098524 2 1 0.000015411 -0.000013364 0.000053028 3 1 -0.000000094 -0.000027638 -0.000065739 4 6 -0.000128228 0.000143233 -0.000004558 5 1 0.000028951 -0.000103274 0.000053702 6 1 0.000009890 0.000019172 -0.000078488 7 6 0.000024786 -0.000036151 0.000022500 8 1 -0.000008812 -0.000008137 0.000006053 9 1 -0.000007757 -0.000008455 -0.000015599 10 6 -0.000065144 -0.000044869 -0.000008469 11 1 0.000036366 0.000039362 -0.000016483 12 6 0.000004393 -0.000031969 0.000050450 13 1 -0.000021167 0.000020885 -0.000000818 14 6 0.000132877 0.000013931 -0.000080070 15 1 -0.000040848 -0.000019623 -0.000043013 16 1 -0.000007195 -0.000007349 0.000028981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143233 RMS 0.000051414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118416 RMS 0.000026204 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= -1.12D-06 DEPred=-6.37D-07 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8093D-02 Trust test= 1.76D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00029 0.00672 0.01301 0.01424 0.01907 Eigenvalues --- 0.02812 0.02902 0.03594 0.04527 0.04875 Eigenvalues --- 0.05078 0.05726 0.05836 0.07989 0.08614 Eigenvalues --- 0.08763 0.09226 0.09661 0.10099 0.11808 Eigenvalues --- 0.12531 0.15997 0.16046 0.19900 0.20692 Eigenvalues --- 0.21881 0.26999 0.28439 0.30523 0.31480 Eigenvalues --- 0.32407 0.32460 0.32615 0.32633 0.32810 Eigenvalues --- 0.32913 0.33054 0.34991 0.35384 0.38301 Eigenvalues --- 0.53614 0.59147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.10526274D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.52721 -2.22248 -0.26906 -0.03568 Iteration 1 RMS(Cart)= 0.01334915 RMS(Int)= 0.00010226 Iteration 2 RMS(Cart)= 0.00012296 RMS(Int)= 0.00002829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08984 0.00004 0.00035 0.00035 0.00070 2.09054 R2 2.09259 0.00007 -0.00083 -0.00001 -0.00085 2.09175 R3 2.91140 -0.00009 0.00126 -0.00008 0.00116 2.91256 R4 2.91181 -0.00007 0.00059 0.00005 0.00061 2.91242 R5 2.08878 0.00012 -0.00152 -0.00003 -0.00155 2.08722 R6 2.09317 0.00008 -0.00035 0.00023 -0.00013 2.09304 R7 2.90886 -0.00004 0.00048 -0.00019 0.00030 2.90916 R8 2.08988 -0.00001 0.00052 0.00024 0.00076 2.09064 R9 2.09867 -0.00002 -0.00001 -0.00013 -0.00014 2.09853 R10 2.83527 0.00002 -0.00072 -0.00010 -0.00080 2.83447 R11 2.04869 0.00006 -0.00054 0.00009 -0.00044 2.04825 R12 2.52771 -0.00002 -0.00014 0.00007 -0.00005 2.52766 R13 2.04956 0.00003 0.00016 0.00028 0.00044 2.05000 R14 2.83510 -0.00005 -0.00021 -0.00001 -0.00022 2.83489 R15 2.09037 0.00005 -0.00057 0.00012 -0.00045 2.08992 R16 2.09987 0.00003 -0.00034 0.00007 -0.00027 2.09960 A1 1.84790 0.00001 -0.00065 0.00003 -0.00064 1.84727 A2 1.91311 -0.00001 -0.00045 -0.00047 -0.00087 1.91224 A3 1.89869 0.00001 -0.00068 -0.00033 -0.00096 1.89774 A4 1.89559 -0.00002 0.00032 -0.00049 -0.00013 1.89546 A5 1.89539 0.00001 0.00029 0.00030 0.00062 1.89602 A6 2.00653 0.00000 0.00104 0.00090 0.00179 2.00832 A7 1.91413 -0.00002 0.00008 -0.00029 -0.00017 1.91396 A8 1.89877 0.00000 -0.00020 -0.00007 -0.00025 1.89852 A9 1.99697 0.00001 -0.00101 -0.00053 -0.00165 1.99531 A10 1.84965 0.00001 0.00132 0.00086 0.00216 1.85182 A11 1.90530 0.00000 0.00040 0.00040 0.00083 1.90613 A12 1.89318 0.00000 -0.00041 -0.00025 -0.00063 1.89254 A13 1.91497 0.00000 -0.00081 -0.00023 -0.00103 1.91394 A14 1.91415 -0.00001 0.00094 0.00036 0.00131 1.91546 A15 1.93988 -0.00001 -0.00013 -0.00088 -0.00104 1.93884 A16 1.85139 0.00000 -0.00020 0.00004 -0.00016 1.85122 A17 1.94048 0.00001 -0.00049 0.00010 -0.00038 1.94011 A18 1.90076 0.00001 0.00073 0.00067 0.00140 1.90216 A19 2.04169 0.00000 0.00060 0.00017 0.00079 2.04247 A20 2.08884 -0.00001 0.00004 0.00008 0.00010 2.08894 A21 2.15265 0.00001 -0.00064 -0.00026 -0.00089 2.15177 A22 2.15059 0.00002 -0.00067 -0.00043 -0.00108 2.14951 A23 2.09502 -0.00002 0.00164 0.00116 0.00277 2.09779 A24 2.03752 0.00000 -0.00099 -0.00074 -0.00171 2.03581 A25 1.96342 0.00003 0.00178 0.00225 0.00394 1.96736 A26 1.91105 -0.00003 -0.00005 -0.00068 -0.00068 1.91037 A27 1.90886 -0.00002 0.00010 -0.00046 -0.00034 1.90852 A28 1.93625 0.00000 -0.00109 -0.00051 -0.00157 1.93468 A29 1.89152 0.00000 -0.00113 -0.00081 -0.00191 1.88961 A30 1.84895 0.00001 0.00029 0.00006 0.00034 1.84929 D1 0.11331 0.00001 0.01310 0.01591 0.02901 0.14232 D2 2.12906 0.00001 0.01461 0.01674 0.03136 2.16042 D3 -2.03412 0.00002 0.01324 0.01600 0.02925 -2.00487 D4 -1.89803 0.00001 0.01393 0.01640 0.03031 -1.86772 D5 0.11772 0.00001 0.01544 0.01722 0.03266 0.15038 D6 2.23773 0.00002 0.01407 0.01648 0.03055 2.26828 D7 2.25814 0.00002 0.01261 0.01576 0.02836 2.28651 D8 -2.00929 0.00002 0.01412 0.01659 0.03072 -1.97857 D9 0.11072 0.00002 0.01275 0.01585 0.02860 0.13932 D10 2.75335 -0.00001 -0.01325 -0.01492 -0.02818 2.72516 D11 -1.36834 -0.00001 -0.01344 -0.01449 -0.02794 -1.39628 D12 0.65052 -0.00002 -0.01306 -0.01505 -0.02810 0.62242 D13 -1.52630 0.00001 -0.01421 -0.01490 -0.02911 -1.55541 D14 0.63520 0.00001 -0.01440 -0.01447 -0.02887 0.60633 D15 2.65406 0.00001 -0.01402 -0.01503 -0.02903 2.62503 D16 0.60081 -0.00001 -0.01287 -0.01469 -0.02757 0.57324 D17 2.76231 -0.00001 -0.01306 -0.01426 -0.02733 2.73499 D18 -1.50202 -0.00001 -0.01268 -0.01482 -0.02749 -1.52950 D19 -2.91566 -0.00001 -0.00513 -0.00785 -0.01296 -2.92863 D20 1.34050 -0.00001 -0.00496 -0.00797 -0.01293 1.32757 D21 -0.76227 -0.00001 -0.00641 -0.00848 -0.01487 -0.77714 D22 1.21534 0.00000 -0.00482 -0.00739 -0.01220 1.20314 D23 -0.81168 0.00001 -0.00465 -0.00752 -0.01216 -0.82384 D24 -2.91445 0.00001 -0.00610 -0.00803 -0.01411 -2.92856 D25 -0.79258 -0.00001 -0.00637 -0.00848 -0.01486 -0.80744 D26 -2.81960 -0.00001 -0.00621 -0.00861 -0.01483 -2.83443 D27 1.36081 0.00000 -0.00765 -0.00912 -0.01677 1.34404 D28 -2.40401 -0.00001 -0.00246 -0.00046 -0.00293 -2.40693 D29 0.73511 -0.00001 -0.00090 -0.00115 -0.00206 0.73305 D30 -0.26528 -0.00001 -0.00394 -0.00131 -0.00525 -0.27053 D31 2.87383 -0.00001 -0.00238 -0.00200 -0.00438 2.86945 D32 1.76852 0.00001 -0.00403 -0.00080 -0.00482 1.76370 D33 -1.37555 0.00000 -0.00247 -0.00149 -0.00395 -1.37950 D34 -3.13804 0.00000 -0.00031 0.00121 0.00092 -3.13712 D35 0.01469 -0.00001 0.00127 0.00214 0.00342 0.01811 D36 0.00091 0.00000 0.00135 0.00048 0.00184 0.00275 D37 -3.12954 -0.00001 0.00294 0.00141 0.00434 -3.12520 D38 -0.70522 0.00001 0.00550 0.00545 0.01098 -0.69424 D39 -2.85267 0.00002 0.00508 0.00507 0.01017 -2.84250 D40 1.40756 0.00001 0.00599 0.00576 0.01175 1.41931 D41 2.44681 0.00000 0.00698 0.00632 0.01332 2.46013 D42 0.29936 0.00001 0.00656 0.00595 0.01252 0.31187 D43 -1.72360 0.00000 0.00747 0.00663 0.01409 -1.70951 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.051408 0.001800 NO RMS Displacement 0.013345 0.001200 NO Predicted change in Energy=-3.378868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767598 -1.228893 -0.133323 2 1 0 -1.087529 -2.024777 0.565276 3 1 0 -1.168026 -1.517587 -1.124058 4 6 0 0.771290 -1.201065 -0.214116 5 1 0 1.187548 -2.070197 0.325592 6 1 0 1.074997 -1.322363 -1.272326 7 6 0 1.411669 0.088217 0.331423 8 1 0 2.478647 0.125425 0.041393 9 1 0 1.395266 0.074591 1.441715 10 6 0 0.676346 1.302641 -0.152610 11 1 0 1.276285 2.148201 -0.468692 12 6 0 -0.660972 1.300598 -0.179002 13 1 0 -1.248953 2.145409 -0.521626 14 6 0 -1.423121 0.098546 0.294991 15 1 0 -2.467832 0.127058 -0.066764 16 1 0 -1.482601 0.138842 1.403728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106268 0.000000 3 H 1.106906 1.765664 0.000000 4 C 1.541258 2.177420 2.165439 0.000000 5 H 2.177381 2.288118 2.820565 1.104511 0.000000 6 H 2.168229 2.923471 2.256379 1.107592 1.767841 7 C 2.588430 3.281069 3.369252 1.539463 2.170026 8 H 3.521762 4.197074 4.166052 2.177138 2.562901 9 H 2.976205 3.367456 3.960894 2.181380 2.426724 10 C 2.914449 3.833839 3.507009 2.506261 3.444712 11 H 3.961653 4.906164 4.454455 3.396677 4.293441 12 C 2.532149 3.434242 3.015361 2.882867 3.877357 13 H 3.430510 4.312524 3.713087 3.921075 4.942231 14 C 1.541187 2.166605 2.165793 2.600695 3.394108 15 H 2.175736 2.633459 2.347813 3.503931 4.282951 16 H 2.178177 2.353791 3.038489 3.081038 3.629315 6 7 8 9 10 6 H 0.000000 7 C 2.162197 0.000000 8 H 2.406695 1.106320 0.000000 9 H 3.069213 1.110496 1.771214 0.000000 10 C 2.881551 1.499938 2.161425 2.137013 0.000000 11 H 3.568075 2.214057 2.407796 2.821997 1.083885 12 C 3.329995 2.454840 3.359584 2.891008 1.337580 13 H 4.241431 3.469674 4.276952 3.890358 2.133825 14 C 3.273539 2.835042 3.910092 3.042836 2.461291 15 H 4.013208 3.900075 4.947661 4.147503 3.357860 16 H 3.979660 3.086940 4.188988 2.878835 2.904767 11 12 13 14 15 11 H 0.000000 12 C 2.134319 0.000000 13 H 2.525794 1.084813 0.000000 14 C 3.474347 1.500157 2.210622 0.000000 15 H 4.273755 2.157438 2.401314 1.105939 0.000000 16 H 3.892934 2.128329 2.790679 1.111062 1.770075 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 -0.922040 -1.117411 -0.133234 2 1 0 -1.343894 -1.864027 0.565645 3 1 0 -1.356364 -1.351770 -1.124031 4 6 0 0.607255 -1.291616 -0.213149 5 1 0 0.905713 -2.207461 0.327308 6 1 0 0.892967 -1.452375 -1.271111 7 6 0 1.410853 -0.097053 0.332008 8 1 0 2.473645 -0.200230 0.042575 9 1 0 1.392252 -0.107683 1.442297 10 6 0 0.841323 1.202970 -0.153162 11 1 0 1.547090 1.962376 -0.469390 12 6 0 -0.484709 1.376241 -0.180329 13 1 0 -0.956694 2.290618 -0.523788 14 6 0 -1.398099 0.284788 0.293924 15 1 0 -2.429876 0.449772 -0.068454 16 1 0 -1.452336 0.333261 1.402603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6170734 4.5897053 2.5763245 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 146.4441985530 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.000127 0.000038 0.012663 Ang= 1.45 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) = -0.179624174697E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314037 -0.000000265 0.000419932 2 1 0.000070630 0.000099744 -0.000015918 3 1 -0.000011577 -0.000043260 -0.000229965 4 6 -0.000767118 0.000805170 -0.000020257 5 1 0.000167347 -0.000381147 0.000132280 6 1 0.000052195 -0.000057128 -0.000082819 7 6 0.000428429 -0.000349433 -0.000063461 8 1 -0.000119612 0.000011450 0.000090566 9 1 -0.000085292 -0.000034467 -0.000063734 10 6 -0.000383732 -0.000053339 0.000115200 11 1 0.000172199 0.000084931 -0.000118412 12 6 -0.000035470 0.000080304 -0.000015825 13 1 0.000001957 0.000009679 -0.000009067 14 6 0.000451343 -0.000059652 -0.000224101 15 1 -0.000216887 -0.000056288 -0.000052469 16 1 -0.000038451 -0.000056299 0.000138050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805170 RMS 0.000236610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488499 RMS 0.000100855 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.71D-06 DEPred=-3.38D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0451D-01 Trust test= 1.39D+00 RLast= 1.35D-01 DXMaxT set to 4.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00009 0.00714 0.01302 0.01440 0.01926 Eigenvalues --- 0.02824 0.02909 0.03592 0.04547 0.05004 Eigenvalues --- 0.05172 0.05759 0.05862 0.08071 0.08602 Eigenvalues --- 0.08762 0.09229 0.09684 0.10092 0.11815 Eigenvalues --- 0.12540 0.15994 0.16156 0.20041 0.20846 Eigenvalues --- 0.21885 0.27025 0.28434 0.30541 0.31956 Eigenvalues --- 0.32252 0.32431 0.32582 0.32650 0.32736 Eigenvalues --- 0.32871 0.33221 0.35134 0.35444 0.38497 Eigenvalues --- 0.58485 0.84914 Eigenvalue 1 is 9.30D-05 Eigenvector: D5 D2 D8 D6 D4 1 0.24086 0.23258 0.22789 0.22741 0.22617 D3 D1 D9 D13 D15 1 0.21913 0.21789 0.21444 -0.21393 -0.21339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.12731176D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.32649 9.87182 -6.78624 -0.68343 -0.07565 Iteration 1 RMS(Cart)= 0.00457691 RMS(Int)= 0.00002235 Iteration 2 RMS(Cart)= 0.00001480 RMS(Int)= 0.00001907 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09054 -0.00010 -0.00052 0.00078 0.00026 2.09080 R2 2.09175 0.00022 -0.00031 -0.00001 -0.00032 2.09143 R3 2.91256 -0.00049 0.00092 -0.00017 0.00074 2.91330 R4 2.91242 -0.00021 0.00023 -0.00020 0.00001 2.91244 R5 2.08722 0.00043 -0.00058 -0.00001 -0.00059 2.08663 R6 2.09304 0.00010 -0.00057 0.00051 -0.00006 2.09298 R7 2.90916 -0.00024 0.00066 -0.00013 0.00054 2.90970 R8 2.09064 -0.00014 -0.00030 0.00058 0.00028 2.09092 R9 2.09853 -0.00006 0.00031 -0.00019 0.00012 2.09866 R10 2.83447 0.00016 -0.00029 0.00010 -0.00018 2.83430 R11 2.04825 0.00020 -0.00047 0.00025 -0.00022 2.04803 R12 2.52766 -0.00004 -0.00035 0.00045 0.00012 2.52778 R13 2.05000 0.00001 -0.00055 0.00056 0.00001 2.05001 R14 2.83489 0.00000 -0.00023 0.00025 0.00002 2.83490 R15 2.08992 0.00022 -0.00056 0.00018 -0.00038 2.08954 R16 2.09960 0.00014 -0.00034 0.00008 -0.00027 2.09934 A1 1.84727 0.00004 -0.00029 0.00022 -0.00009 1.84718 A2 1.91224 -0.00004 0.00069 -0.00081 -0.00009 1.91215 A3 1.89774 0.00002 0.00029 -0.00021 0.00011 1.89785 A4 1.89546 -0.00004 0.00114 -0.00087 0.00029 1.89575 A5 1.89602 -0.00001 -0.00059 0.00048 -0.00008 1.89594 A6 2.00832 0.00003 -0.00119 0.00114 -0.00014 2.00818 A7 1.91396 -0.00007 0.00059 -0.00059 0.00003 1.91399 A8 1.89852 -0.00002 0.00003 -0.00050 -0.00047 1.89805 A9 1.99531 0.00014 0.00086 -0.00056 0.00022 1.99554 A10 1.85182 -0.00002 -0.00113 0.00180 0.00067 1.85248 A11 1.90613 -0.00004 -0.00076 0.00052 -0.00022 1.90591 A12 1.89254 0.00000 0.00027 -0.00048 -0.00019 1.89235 A13 1.91394 0.00008 0.00002 -0.00084 -0.00081 1.91313 A14 1.91546 -0.00004 -0.00029 0.00030 0.00002 1.91548 A15 1.93884 -0.00011 0.00198 -0.00054 0.00141 1.94025 A16 1.85122 0.00000 -0.00016 -0.00011 -0.00027 1.85095 A17 1.94011 0.00003 -0.00060 0.00026 -0.00032 1.93979 A18 1.90216 0.00004 -0.00107 0.00097 -0.00011 1.90206 A19 2.04247 -0.00009 -0.00011 0.00040 0.00030 2.04278 A20 2.08894 0.00002 -0.00012 0.00004 -0.00010 2.08884 A21 2.15177 0.00006 0.00024 -0.00044 -0.00020 2.15157 A22 2.14951 0.00005 0.00060 -0.00049 0.00013 2.14964 A23 2.09779 -0.00012 -0.00168 0.00150 -0.00021 2.09758 A24 2.03581 0.00007 0.00109 -0.00101 0.00009 2.03590 A25 1.96736 0.00004 -0.00388 0.00276 -0.00118 1.96618 A26 1.91037 -0.00004 0.00135 -0.00126 0.00013 1.91050 A27 1.90852 -0.00006 0.00105 -0.00069 0.00037 1.90889 A28 1.93468 0.00001 0.00048 -0.00042 0.00008 1.93476 A29 1.88961 0.00005 0.00117 -0.00090 0.00029 1.88989 A30 1.84929 0.00000 0.00009 0.00035 0.00042 1.84972 D1 0.14232 0.00005 -0.02898 0.01787 -0.01111 0.13120 D2 2.16042 -0.00002 -0.02999 0.01942 -0.01056 2.14986 D3 -2.00487 0.00005 -0.02906 0.01805 -0.01100 -2.01587 D4 -1.86772 0.00004 -0.02964 0.01852 -0.01112 -1.87885 D5 0.15038 -0.00002 -0.03065 0.02008 -0.01057 0.13981 D6 2.26828 0.00005 -0.02971 0.01871 -0.01101 2.25726 D7 2.28651 0.00007 -0.02892 0.01777 -0.01114 2.27537 D8 -1.97857 0.00000 -0.02992 0.01932 -0.01059 -1.98916 D9 0.13932 0.00007 -0.02899 0.01795 -0.01103 0.12829 D10 2.72516 0.00000 0.02668 -0.01804 0.00862 2.73379 D11 -1.39628 0.00002 0.02556 -0.01756 0.00799 -1.38829 D12 0.62242 -0.00004 0.02701 -0.01823 0.00878 0.63120 D13 -1.55541 0.00005 0.02618 -0.01764 0.00854 -1.54687 D14 0.60633 0.00007 0.02506 -0.01716 0.00790 0.61424 D15 2.62503 0.00001 0.02651 -0.01783 0.00869 2.63372 D16 0.57324 0.00001 0.02639 -0.01762 0.00876 0.58200 D17 2.73499 0.00003 0.02527 -0.01714 0.00813 2.74311 D18 -1.52950 -0.00003 0.02672 -0.01781 0.00891 -1.52059 D19 -2.92863 -0.00004 0.01497 -0.00803 0.00695 -2.92168 D20 1.32757 -0.00006 0.01531 -0.00758 0.00773 1.33530 D21 -0.77714 -0.00002 0.01557 -0.00864 0.00694 -0.77020 D22 1.20314 -0.00002 0.01417 -0.00726 0.00692 1.21006 D23 -0.82384 -0.00004 0.01451 -0.00681 0.00770 -0.81614 D24 -2.92856 0.00000 0.01477 -0.00787 0.00691 -2.92164 D25 -0.80744 0.00002 0.01577 -0.00941 0.00636 -0.80109 D26 -2.83443 0.00000 0.01610 -0.00896 0.00714 -2.82729 D27 1.34404 0.00005 0.01637 -0.01002 0.00635 1.35039 D28 -2.40693 -0.00002 -0.00031 -0.00121 -0.00152 -2.40846 D29 0.73305 -0.00007 0.00238 -0.00249 -0.00012 0.73293 D30 -0.27053 0.00003 0.00069 -0.00248 -0.00179 -0.27232 D31 2.86945 -0.00001 0.00337 -0.00376 -0.00039 2.86906 D32 1.76370 0.00007 -0.00050 -0.00188 -0.00237 1.76133 D33 -1.37950 0.00003 0.00219 -0.00316 -0.00097 -1.38047 D34 -3.13712 0.00003 -0.00311 0.00223 -0.00087 -3.13799 D35 0.01811 0.00000 -0.00436 0.00262 -0.00174 0.01637 D36 0.00275 -0.00002 -0.00024 0.00086 0.00062 0.00338 D37 -3.12520 -0.00005 -0.00149 0.00125 -0.00024 -3.12544 D38 -0.69424 0.00003 -0.00943 0.00717 -0.00225 -0.69649 D39 -2.84250 0.00004 -0.00874 0.00711 -0.00161 -2.84411 D40 1.41931 0.00001 -0.00978 0.00745 -0.00233 1.41698 D41 2.46013 0.00000 -0.01059 0.00753 -0.00306 2.45707 D42 0.31187 0.00002 -0.00991 0.00747 -0.00242 0.30945 D43 -1.70951 -0.00002 -0.01094 0.00781 -0.00314 -1.71265 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.017155 0.001800 NO RMS Displacement 0.004577 0.001200 NO Predicted change in Energy=-1.020429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768077 -1.228052 -0.136593 2 1 0 -1.092076 -2.027529 0.556219 3 1 0 -1.165336 -1.510228 -1.130286 4 6 0 0.771554 -1.202444 -0.211191 5 1 0 1.184462 -2.068930 0.334670 6 1 0 1.078962 -1.329160 -1.267662 7 6 0 1.411649 0.089016 0.330314 8 1 0 2.478122 0.125907 0.037833 9 1 0 1.397982 0.077596 1.440732 10 6 0 0.675567 1.302703 -0.154127 11 1 0 1.274622 2.148362 -0.471225 12 6 0 -0.661859 1.300542 -0.178141 13 1 0 -1.250633 2.145057 -0.520157 14 6 0 -1.422790 0.098117 0.296889 15 1 0 -2.468456 0.127191 -0.061434 16 1 0 -1.478277 0.136499 1.405760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106403 0.000000 3 H 1.106735 1.765579 0.000000 4 C 1.541649 2.177797 2.165873 0.000000 5 H 2.177515 2.287667 2.824853 1.104199 0.000000 6 H 2.168200 2.920217 2.255777 1.107559 1.768009 7 C 2.589184 3.286250 3.366271 1.539746 2.169876 8 H 3.521567 4.201467 4.161277 2.176902 2.564952 9 H 2.980685 3.378506 3.962565 2.181689 2.424157 10 C 2.913613 3.836614 3.500628 2.507635 3.444678 11 H 3.960400 4.908662 4.446688 3.398322 4.294548 12 C 2.531166 3.435176 3.010066 2.884563 3.876237 13 H 3.428972 4.312100 3.706838 3.923068 4.941468 14 C 1.541195 2.166794 2.165614 2.600913 3.390469 15 H 2.175689 2.630349 2.349832 3.505427 4.280613 16 H 2.178357 2.356669 3.039930 3.077180 3.619576 6 7 8 9 10 6 H 0.000000 7 C 2.162274 0.000000 8 H 2.403994 1.106468 0.000000 9 H 3.068572 1.110561 1.771204 0.000000 10 C 2.886069 1.499845 2.161227 2.136901 0.000000 11 H 3.572919 2.214079 2.407878 2.821147 1.083769 12 C 3.336592 2.454742 3.359449 2.891244 1.337644 13 H 4.249231 3.469633 4.276908 3.890327 2.133961 14 C 3.277758 2.834650 3.909603 3.043937 2.461208 15 H 4.019965 3.900017 4.947574 4.148289 3.357872 16 H 3.979298 3.083912 4.186219 2.877075 2.903847 11 12 13 14 15 11 H 0.000000 12 C 2.134163 0.000000 13 H 2.525731 1.084821 0.000000 14 C 3.474123 1.500165 2.210694 0.000000 15 H 4.273604 2.157351 2.401104 1.105739 0.000000 16 H 3.892187 2.128445 2.792004 1.110922 1.770084 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 -0.913099 -1.124003 -0.136483 2 1 0 -1.333368 -1.877073 0.556618 3 1 0 -1.341502 -1.355853 -1.130253 4 6 0 0.618029 -1.288036 -0.210120 5 1 0 0.920908 -2.198358 0.336538 6 1 0 0.908099 -1.452336 -1.266317 7 6 0 1.411831 -0.084752 0.330994 8 1 0 2.474904 -0.179536 0.039167 9 1 0 1.396249 -0.093638 1.441411 10 6 0 0.830910 1.209930 -0.154663 11 1 0 1.529618 1.975254 -0.471902 12 6 0 -0.496611 1.372291 -0.179524 13 1 0 -0.976837 2.282584 -0.522434 14 6 0 -1.399941 0.272932 0.295766 15 1 0 -2.433890 0.430170 -0.063238 16 1 0 -1.450899 0.318614 1.404578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6156089 4.5900670 2.5760610 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 146.4404701224 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000034 -0.000029 -0.004114 Ang= 0.47 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) = -0.179109299953E-02 A.U. after 9 cycles NFock= 8 Conv=0.87D-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 0.000444494 -0.000034189 0.000560863 2 1 0.000102105 0.000154116 -0.000058417 3 1 -0.000011644 -0.000044031 -0.000301634 4 6 -0.001041070 0.001105247 -0.000029904 5 1 0.000216248 -0.000477614 0.000178945 6 1 0.000065243 -0.000091196 -0.000067293 7 6 0.000558999 -0.000479585 -0.000124844 8 1 -0.000153259 0.000023529 0.000117265 9 1 -0.000119395 -0.000040199 -0.000103474 10 6 -0.000566800 -0.000099879 0.000202569 11 1 0.000226947 0.000104761 -0.000153120 12 6 0.000010347 0.000106020 -0.000069320 13 1 0.000017342 0.000006014 -0.000003962 14 6 0.000605614 -0.000091185 -0.000273928 15 1 -0.000307635 -0.000067175 -0.000061509 16 1 -0.000047535 -0.000074635 0.000187763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105247 RMS 0.000321699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685182 RMS 0.000136526 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 5.15D-06 DEPred=-1.02D-05 R=-5.05D-01 Trust test=-5.05D-01 RLast= 4.72D-02 DXMaxT set to 2.02D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00562 0.01288 0.01385 0.01913 Eigenvalues --- 0.02831 0.02934 0.03568 0.04548 0.04703 Eigenvalues --- 0.05020 0.05648 0.05883 0.07887 0.08614 Eigenvalues --- 0.08753 0.09250 0.09571 0.10086 0.11815 Eigenvalues --- 0.12546 0.15982 0.16034 0.19858 0.20564 Eigenvalues --- 0.21877 0.27131 0.28329 0.30104 0.31598 Eigenvalues --- 0.31726 0.32419 0.32445 0.32616 0.32705 Eigenvalues --- 0.32809 0.33000 0.34955 0.35446 0.36904 Eigenvalues --- 0.46526 0.65450 Eigenvalue 1 is 2.11D-05 Eigenvector: D4 D6 D1 D5 D7 1 0.23398 0.23295 0.23140 0.23123 0.23041 D3 D9 D2 D8 D18 1 0.23038 0.22938 0.22865 0.22766 -0.19443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.37752261D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.79202 -5.62721 4.20047 -1.61085 0.24557 Iteration 1 RMS(Cart)= 0.04568649 RMS(Int)= 0.00120541 Iteration 2 RMS(Cart)= 0.00146006 RMS(Int)= 0.00031241 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00031241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09080 -0.00018 -0.00105 -0.00001 -0.00107 2.08973 R2 2.09143 0.00029 0.00136 0.00015 0.00151 2.09294 R3 2.91330 -0.00069 -0.00125 -0.00003 -0.00156 2.91174 R4 2.91244 -0.00028 -0.00183 0.00008 -0.00199 2.91045 R5 2.08663 0.00054 0.00251 0.00007 0.00258 2.08921 R6 2.09298 0.00009 0.00026 -0.00001 0.00025 2.09323 R7 2.90970 -0.00036 0.00052 -0.00028 0.00024 2.90994 R8 2.09092 -0.00018 -0.00128 0.00030 -0.00098 2.08994 R9 2.09866 -0.00010 0.00070 -0.00028 0.00042 2.09908 R10 2.83430 0.00016 0.00129 -0.00024 0.00125 2.83554 R11 2.04803 0.00025 0.00055 0.00012 0.00067 2.04870 R12 2.52778 -0.00012 0.00024 -0.00019 0.00033 2.52811 R13 2.05001 0.00000 -0.00113 0.00012 -0.00102 2.04900 R14 2.83490 0.00000 0.00031 0.00006 0.00046 2.83536 R15 2.08954 0.00031 0.00006 0.00043 0.00049 2.09003 R16 2.09934 0.00019 -0.00008 0.00019 0.00011 2.09944 A1 1.84718 0.00005 0.00159 -0.00002 0.00134 1.84852 A2 1.91215 -0.00005 0.00192 -0.00025 0.00215 1.91430 A3 1.89785 0.00003 0.00285 -0.00001 0.00336 1.90121 A4 1.89575 -0.00005 0.00107 -0.00023 0.00129 1.89704 A5 1.89594 -0.00001 -0.00181 0.00021 -0.00118 1.89476 A6 2.00818 0.00004 -0.00514 0.00028 -0.00642 2.00176 A7 1.91399 -0.00009 0.00043 -0.00030 0.00059 1.91458 A8 1.89805 -0.00003 -0.00070 0.00003 -0.00035 1.89770 A9 1.99554 0.00020 0.00491 0.00042 0.00405 1.99959 A10 1.85248 -0.00002 -0.00359 0.00032 -0.00347 1.84902 A11 1.90591 -0.00007 -0.00281 -0.00037 -0.00283 1.90308 A12 1.89235 -0.00001 0.00115 -0.00010 0.00146 1.89381 A13 1.91313 0.00012 0.00031 0.00017 0.00069 1.91383 A14 1.91548 -0.00005 -0.00331 -0.00015 -0.00338 1.91210 A15 1.94025 -0.00015 0.00670 0.00015 0.00632 1.94657 A16 1.85095 0.00000 -0.00025 -0.00003 -0.00035 1.85060 A17 1.93979 0.00004 -0.00004 0.00012 0.00029 1.94008 A18 1.90206 0.00005 -0.00387 -0.00028 -0.00405 1.89801 A19 2.04278 -0.00013 -0.00118 -0.00021 -0.00126 2.04152 A20 2.08884 0.00005 -0.00063 0.00051 -0.00038 2.08846 A21 2.15157 0.00008 0.00181 -0.00030 0.00164 2.15320 A22 2.14964 0.00006 0.00325 -0.00032 0.00310 2.15274 A23 2.09758 -0.00016 -0.00789 0.00055 -0.00770 2.08988 A24 2.03590 0.00010 0.00473 -0.00025 0.00465 2.04055 A25 1.96618 0.00003 -0.01363 0.00061 -0.01400 1.95218 A26 1.91050 -0.00004 0.00203 -0.00007 0.00239 1.91289 A27 1.90889 -0.00007 0.00194 -0.00010 0.00197 1.91086 A28 1.93476 0.00002 0.00430 -0.00020 0.00440 1.93916 A29 1.88989 0.00007 0.00584 -0.00031 0.00582 1.89571 A30 1.84972 -0.00001 0.00041 0.00003 0.00030 1.85001 D1 0.13120 0.00005 -0.10758 0.00327 -0.10427 0.02693 D2 2.14986 -0.00004 -0.11203 0.00351 -0.10829 2.04157 D3 -2.01587 0.00006 -0.10775 0.00368 -0.10393 -2.11981 D4 -1.87885 0.00005 -0.11110 0.00355 -0.10775 -1.98660 D5 0.13981 -0.00004 -0.11555 0.00379 -0.11177 0.02804 D6 2.25726 0.00006 -0.11128 0.00397 -0.10741 2.14985 D7 2.27537 0.00008 -0.10603 0.00327 -0.10280 2.17257 D8 -1.98916 -0.00001 -0.11048 0.00351 -0.10682 -2.09598 D9 0.12829 0.00009 -0.10620 0.00368 -0.10246 0.02583 D10 2.73379 0.00001 0.09835 -0.00463 0.09354 2.82733 D11 -1.38829 0.00002 0.09580 -0.00451 0.09114 -1.29715 D12 0.63120 -0.00005 0.09852 -0.00457 0.09396 0.72515 D13 -1.54687 0.00007 0.10078 -0.00455 0.09628 -1.45060 D14 0.61424 0.00009 0.09822 -0.00443 0.09388 0.70811 D15 2.63372 0.00001 0.10095 -0.00449 0.09669 2.73041 D16 0.58200 0.00002 0.09726 -0.00450 0.09266 0.67466 D17 2.74311 0.00004 0.09471 -0.00438 0.09026 2.83338 D18 -1.52059 -0.00004 0.09743 -0.00444 0.09308 -1.42751 D19 -2.92168 -0.00005 0.05362 -0.00082 0.05289 -2.86879 D20 1.33530 -0.00009 0.05564 -0.00080 0.05484 1.39015 D21 -0.77020 -0.00001 0.05835 -0.00044 0.05808 -0.71212 D22 1.21006 -0.00003 0.05173 -0.00044 0.05141 1.26147 D23 -0.81614 -0.00006 0.05375 -0.00042 0.05337 -0.76277 D24 -2.92164 0.00001 0.05646 -0.00007 0.05660 -2.86504 D25 -0.80109 0.00004 0.05686 -0.00057 0.05623 -0.74486 D26 -2.82729 0.00000 0.05888 -0.00055 0.05819 -2.76910 D27 1.35039 0.00007 0.06159 -0.00020 0.06142 1.41182 D28 -2.40846 -0.00004 0.00328 -0.00201 0.00118 -2.40728 D29 0.73293 -0.00010 0.00546 -0.00246 0.00279 0.73572 D30 -0.27232 0.00005 0.00837 -0.00159 0.00676 -0.26556 D31 2.86906 -0.00001 0.01055 -0.00205 0.00837 2.87743 D32 1.76133 0.00009 0.00570 -0.00173 0.00406 1.76539 D33 -1.38047 0.00003 0.00788 -0.00218 0.00568 -1.37479 D34 -3.13799 0.00003 -0.00520 0.00002 -0.00501 3.14018 D35 0.01637 0.00000 -0.01411 0.00162 -0.01245 0.00392 D36 0.00338 -0.00003 -0.00289 -0.00046 -0.00329 0.00008 D37 -3.12544 -0.00006 -0.01179 0.00113 -0.01073 -3.13618 D38 -0.69649 0.00003 -0.03522 0.00180 -0.03309 -0.72958 D39 -2.84411 0.00005 -0.03117 0.00160 -0.02932 -2.87343 D40 1.41698 0.00001 -0.03746 0.00185 -0.03557 1.38140 D41 2.45707 0.00000 -0.04356 0.00330 -0.04006 2.41701 D42 0.30945 0.00002 -0.03951 0.00309 -0.03629 0.27316 D43 -1.71265 -0.00002 -0.04580 0.00334 -0.04254 -1.75519 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.179086 0.001800 NO RMS Displacement 0.045770 0.001200 NO Predicted change in Energy=-6.699829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770542 -1.217358 -0.168476 2 1 0 -1.132109 -2.051230 0.461451 3 1 0 -1.135618 -1.429797 -1.192303 4 6 0 0.770173 -1.209883 -0.185228 5 1 0 1.153449 -2.056398 0.413755 6 1 0 1.115489 -1.389963 -1.222199 7 6 0 1.409647 0.095415 0.323177 8 1 0 2.473132 0.130656 0.021704 9 1 0 1.405231 0.103566 1.433924 10 6 0 0.666387 1.301628 -0.170916 11 1 0 1.262176 2.141630 -0.509679 12 6 0 -0.671424 1.299310 -0.174603 13 1 0 -1.267912 2.137595 -0.516876 14 6 0 -1.415031 0.093510 0.319685 15 1 0 -2.475670 0.124141 0.007696 16 1 0 -1.421962 0.111823 1.430490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105839 0.000000 3 H 1.107535 1.766662 0.000000 4 C 1.540824 2.178241 2.166703 0.000000 5 H 2.178239 2.286061 2.865638 1.105563 0.000000 6 H 2.167311 2.885073 2.251658 1.107691 1.766896 7 C 2.591972 3.329823 3.331865 1.539872 2.168903 8 H 3.517773 4.236951 4.114839 2.177139 2.584274 9 H 3.007743 3.467988 3.962851 2.179473 2.401995 10 C 2.900011 3.856959 3.427994 2.513696 3.443169 11 H 3.940960 4.925014 4.355512 3.402936 4.299766 12 C 2.518627 3.441353 2.949444 2.893850 3.864855 13 H 3.409468 4.303698 3.633179 3.933115 4.931393 14 C 1.540143 2.167960 2.164405 2.594010 3.350827 15 H 2.176722 2.596784 2.377071 3.514589 4.253251 16 H 2.178936 2.387854 3.055754 3.027030 3.516771 6 7 8 9 10 6 H 0.000000 7 C 2.163577 0.000000 8 H 2.388047 1.105951 0.000000 9 H 3.060975 1.110786 1.770738 0.000000 10 C 2.924304 1.500504 2.161621 2.134656 0.000000 11 H 3.605739 2.214134 2.406823 2.819888 1.084126 12 C 3.394512 2.455199 3.360435 2.886116 1.337818 13 H 4.315292 3.470664 4.279402 3.884404 2.135425 14 C 3.313854 2.824680 3.899741 3.032409 2.456122 15 H 4.086756 3.898210 4.948826 4.134724 3.360193 16 H 3.966205 3.040464 4.142075 2.827208 2.888138 11 12 13 14 15 11 H 0.000000 12 C 2.135554 0.000000 13 H 2.530101 1.084283 0.000000 14 C 3.471322 1.500408 2.213541 0.000000 15 H 4.278952 2.160916 2.405796 1.105998 0.000000 16 H 3.884453 2.133016 2.814200 1.110977 1.770535 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 -0.804114 -1.193902 -0.170068 2 1 0 -1.191027 -2.017110 0.458825 3 1 0 -1.174003 -1.394769 -1.194503 4 6 0 0.736167 -1.232049 -0.184862 5 1 0 1.093434 -2.089934 0.414022 6 1 0 1.077333 -1.421601 -1.221519 7 6 0 1.413362 0.053406 0.325253 8 1 0 2.477811 0.057332 0.025152 9 1 0 1.407761 0.060959 1.435999 10 6 0 0.706787 1.281424 -0.168949 11 1 0 1.327627 2.103633 -0.506378 12 6 0 -0.630500 1.318730 -0.174333 13 1 0 -1.201459 2.174536 -0.516784 14 6 0 -1.410126 0.135160 0.318181 15 1 0 -2.468990 0.197393 0.004870 16 1 0 -1.417941 0.152946 1.428989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128790 4.6009334 2.5847214 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 146.4930157604 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998882 -0.000349 -0.000263 -0.047268 Ang= -5.42 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) = -0.177805869828E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032795 -0.000119392 0.000083543 2 1 0.000057373 0.000019045 0.000001399 3 1 0.000004253 0.000007047 -0.000019686 4 6 -0.000041922 -0.000013940 -0.000032322 5 1 -0.000021684 -0.000027648 0.000044306 6 1 -0.000013348 -0.000002092 0.000005883 7 6 0.000067194 0.000015367 -0.000075755 8 1 -0.000016111 0.000015356 -0.000025614 9 1 0.000016415 0.000011923 0.000000557 10 6 -0.000162156 -0.000027878 0.000047725 11 1 0.000016386 0.000023325 0.000004453 12 6 0.000155450 0.000044508 0.000084709 13 1 0.000004339 0.000001583 0.000009004 14 6 -0.000069657 0.000030240 -0.000090300 15 1 -0.000007101 0.000015555 -0.000039035 16 1 -0.000022226 0.000007000 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162156 RMS 0.000050985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109981 RMS 0.000026141 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.30D-05 DEPred=-6.70D-05 R=-1.95D-01 Trust test=-1.95D-01 RLast= 4.66D-01 DXMaxT set to 1.01D-01 ITU= -1 -1 1 1 1 1 0 Eigenvalues --- -3.49199 0.00001 0.01295 0.01409 0.01639 Eigenvalues --- 0.02086 0.02786 0.03286 0.03608 0.04041 Eigenvalues --- 0.04982 0.05285 0.05774 0.05953 0.08236 Eigenvalues --- 0.08569 0.09047 0.09457 0.09906 0.10800 Eigenvalues --- 0.11800 0.12497 0.15968 0.16166 0.19990 Eigenvalues --- 0.20816 0.21868 0.25633 0.28131 0.29899 Eigenvalues --- 0.31143 0.32402 0.32473 0.32599 0.32690 Eigenvalues --- 0.32787 0.32904 0.33382 0.35259 0.35379 Eigenvalues --- 0.42097 0.99967 Eigenvalue 2 is 6.15D-06 Eigenvector: D5 D4 D2 D6 D8 1 0.24011 0.23145 0.23131 0.23066 0.22853 D1 D3 D7 D9 D15 1 0.22264 0.22185 0.21987 0.21908 -0.20877 Use linear search instead of GDIIS. RFO step: Lambda=-3.49199027D+00 EMin=-3.49199027D+00 I= 1 Eig= -3.49D+00 Dot1= -4.82D-06 I= 1 Stepn= -2.53D-01 RXN= 2.53D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.82D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.53D-01 in eigenvector direction(s). Step.Grad= -7.18D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.101) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03477479 RMS(Int)= 0.00046696 Iteration 2 RMS(Cart)= 0.00050540 RMS(Int)= 0.00015621 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08973 -0.00003 0.00000 -0.03374 -0.03374 2.05599 R2 2.09294 0.00002 0.00000 0.04458 0.04458 2.13752 R3 2.91174 -0.00005 0.00000 -0.15148 -0.15117 2.76056 R4 2.91045 0.00008 0.00000 -0.07215 -0.07209 2.83836 R5 2.08921 0.00004 0.00000 0.08833 0.08833 2.17755 R6 2.09323 -0.00001 0.00000 0.01292 0.01292 2.10615 R7 2.90994 0.00005 0.00000 -0.08404 -0.08382 2.82612 R8 2.08994 -0.00001 0.00000 -0.03245 -0.03245 2.05750 R9 2.09908 0.00000 0.00000 -0.02075 -0.02075 2.07834 R10 2.83554 0.00000 0.00000 0.00778 0.00764 2.84318 R11 2.04870 0.00003 0.00000 0.04092 0.04092 2.08962 R12 2.52811 -0.00011 0.00000 -0.03281 -0.03312 2.49499 R13 2.04900 0.00000 0.00000 -0.00253 -0.00253 2.04647 R14 2.83536 0.00003 0.00000 -0.01351 -0.01368 2.82169 R15 2.09003 0.00002 0.00000 0.04933 0.04933 2.13937 R16 2.09944 0.00000 0.00000 0.02908 0.02908 2.12852 A1 1.84852 0.00001 0.00000 0.00726 0.00723 1.85575 A2 1.91430 0.00000 0.00000 -0.01132 -0.01156 1.90274 A3 1.90121 0.00002 0.00000 0.00564 0.00564 1.90685 A4 1.89704 -0.00003 0.00000 -0.00830 -0.00824 1.88880 A5 1.89476 0.00000 0.00000 0.00051 0.00040 1.89516 A6 2.00176 0.00000 0.00000 0.00645 0.00670 2.00846 A7 1.91458 0.00000 0.00000 -0.01856 -0.01870 1.89588 A8 1.89770 -0.00003 0.00000 -0.00541 -0.00575 1.89195 A9 1.99959 0.00000 0.00000 0.03726 0.03759 2.03718 A10 1.84902 0.00001 0.00000 -0.00448 -0.00456 1.84446 A11 1.90308 0.00001 0.00000 -0.01097 -0.01094 1.89214 A12 1.89381 0.00001 0.00000 -0.00067 -0.00093 1.89289 A13 1.91383 0.00001 0.00000 0.01955 0.01969 1.93352 A14 1.91210 -0.00001 0.00000 -0.00879 -0.00896 1.90314 A15 1.94657 0.00002 0.00000 -0.02676 -0.02663 1.91994 A16 1.85060 0.00001 0.00000 -0.00018 -0.00017 1.85043 A17 1.94008 0.00000 0.00000 0.00631 0.00628 1.94636 A18 1.89801 -0.00003 0.00000 0.01094 0.01073 1.90874 A19 2.04152 -0.00002 0.00000 -0.02126 -0.02116 2.02036 A20 2.08846 0.00003 0.00000 0.00465 0.00440 2.09286 A21 2.15320 -0.00001 0.00000 0.01662 0.01672 2.16993 A22 2.15274 -0.00001 0.00000 0.01198 0.01211 2.16485 A23 2.08988 0.00001 0.00000 -0.03098 -0.03125 2.05863 A24 2.04055 0.00000 0.00000 0.01901 0.01914 2.05969 A25 1.95218 0.00002 0.00000 0.00397 0.00385 1.95603 A26 1.91289 0.00002 0.00000 -0.00935 -0.00919 1.90370 A27 1.91086 -0.00001 0.00000 -0.01262 -0.01281 1.89805 A28 1.93916 0.00000 0.00000 0.00351 0.00340 1.94257 A29 1.89571 -0.00003 0.00000 0.01697 0.01719 1.91290 A30 1.85001 0.00001 0.00000 -0.00289 -0.00307 1.84695 D1 0.02693 0.00000 0.00000 0.00801 0.00797 0.03490 D2 2.04157 -0.00001 0.00000 -0.01049 -0.01047 2.03110 D3 -2.11981 -0.00001 0.00000 0.00991 0.01011 -2.10970 D4 -1.98660 0.00000 0.00000 0.01012 0.01007 -1.97653 D5 0.02804 -0.00001 0.00000 -0.00838 -0.00837 0.01967 D6 2.14985 -0.00001 0.00000 0.01202 0.01221 2.16206 D7 2.17257 0.00002 0.00000 0.01129 0.01119 2.18376 D8 -2.09598 0.00001 0.00000 -0.00721 -0.00725 -2.10323 D9 0.02583 0.00001 0.00000 0.01319 0.01333 0.03916 D10 2.82733 -0.00005 0.00000 0.00450 0.00463 2.83196 D11 -1.29715 -0.00003 0.00000 0.00503 0.00504 -1.29211 D12 0.72515 -0.00002 0.00000 -0.01089 -0.01077 0.71438 D13 -1.45060 -0.00003 0.00000 0.01634 0.01644 -1.43416 D14 0.70811 0.00000 0.00000 0.01687 0.01685 0.72496 D15 2.73041 0.00001 0.00000 0.00095 0.00104 2.73145 D16 0.67466 -0.00006 0.00000 0.01037 0.01063 0.68529 D17 2.83338 -0.00004 0.00000 0.01090 0.01104 2.84441 D18 -1.42751 -0.00003 0.00000 -0.00502 -0.00477 -1.43228 D19 -2.86879 0.00003 0.00000 -0.01148 -0.01167 -2.88046 D20 1.39015 0.00002 0.00000 -0.01738 -0.01748 1.37267 D21 -0.71212 0.00005 0.00000 -0.00800 -0.00836 -0.72048 D22 1.26147 0.00002 0.00000 -0.00525 -0.00527 1.25620 D23 -0.76277 0.00001 0.00000 -0.01115 -0.01109 -0.77386 D24 -2.86504 0.00004 0.00000 -0.00178 -0.00197 -2.86701 D25 -0.74486 0.00000 0.00000 0.00622 0.00630 -0.73855 D26 -2.76910 -0.00001 0.00000 0.00032 0.00049 -2.76861 D27 1.41182 0.00002 0.00000 0.00969 0.00961 1.42143 D28 -2.40728 -0.00003 0.00000 -0.00340 -0.00357 -2.41085 D29 0.73572 -0.00004 0.00000 -0.01310 -0.01332 0.72240 D30 -0.26556 0.00000 0.00000 0.00726 0.00720 -0.25837 D31 2.87743 -0.00001 0.00000 -0.00244 -0.00255 2.87488 D32 1.76539 -0.00001 0.00000 0.01721 0.01720 1.78259 D33 -1.37479 -0.00002 0.00000 0.00751 0.00745 -1.36734 D34 3.14018 0.00002 0.00000 0.00435 0.00460 -3.13841 D35 0.00392 0.00000 0.00000 0.00263 0.00270 0.00662 D36 0.00008 0.00000 0.00000 -0.00597 -0.00600 -0.00592 D37 -3.13618 -0.00002 0.00000 -0.00769 -0.00789 3.13912 D38 -0.72958 0.00006 0.00000 -0.00099 -0.00070 -0.73028 D39 -2.87343 0.00002 0.00000 0.00572 0.00597 -2.86746 D40 1.38140 0.00003 0.00000 -0.00288 -0.00268 1.37873 D41 2.41701 0.00003 0.00000 -0.00259 -0.00247 2.41454 D42 0.27316 0.00000 0.00000 0.00412 0.00420 0.27736 D43 -1.75519 0.00001 0.00000 -0.00449 -0.00445 -1.75964 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.118609 0.001800 NO RMS Displacement 0.035023 0.001200 NO Predicted change in Energy=-1.115299D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733764 -1.185069 -0.157450 2 1 0 -1.069343 -2.013183 0.463293 3 1 0 -1.097961 -1.405292 -1.205452 4 6 0 0.726813 -1.165502 -0.176142 5 1 0 1.114766 -2.056959 0.442413 6 1 0 1.067828 -1.352473 -1.220615 7 6 0 1.389107 0.079230 0.322431 8 1 0 2.437323 0.103194 0.028977 9 1 0 1.381823 0.073717 1.422201 10 6 0 0.648858 1.290844 -0.175250 11 1 0 1.279445 2.129698 -0.523716 12 6 0 -0.671382 1.298167 -0.184097 13 1 0 -1.270620 2.131334 -0.529812 14 6 0 -1.381379 0.084163 0.317558 15 1 0 -2.469010 0.084596 0.003362 16 1 0 -1.387088 0.088181 1.443901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087984 0.000000 3 H 1.131125 1.776249 0.000000 4 C 1.460828 2.086532 2.108738 0.000000 5 H 2.130045 2.184647 2.834834 1.152307 0.000000 6 H 2.098589 2.799925 2.166485 1.114528 1.806700 7 C 2.517006 3.231410 3.274712 1.495516 2.157073 8 H 3.427851 4.118784 4.037025 2.139511 2.566387 9 H 2.924987 3.358998 3.904018 2.125889 2.360314 10 C 2.835861 3.778432 3.373699 2.457584 3.436039 11 H 3.895489 4.863584 4.314275 3.359249 4.299839 12 C 2.484162 3.397429 2.921272 2.832787 3.852234 13 H 3.380147 4.266589 3.604722 3.870911 4.917019 14 C 1.501994 2.125432 2.149037 2.499975 3.291007 15 H 2.156151 2.563450 2.358129 3.436313 4.197913 16 H 2.147631 2.340573 3.055016 2.943610 3.444398 6 7 8 9 10 6 H 0.000000 7 C 2.129316 0.000000 8 H 2.357109 1.088781 0.000000 9 H 3.019452 1.099808 1.748148 0.000000 10 C 2.873230 1.504548 2.156578 2.137870 0.000000 11 H 3.557522 2.220902 2.398514 2.832690 1.105777 12 C 3.335433 2.447038 3.337275 2.880125 1.320290 13 H 4.252347 3.465775 4.263149 3.883246 2.125214 14 C 3.229321 2.770495 3.829637 2.975841 2.412634 15 H 4.009053 3.871292 4.906435 4.103917 3.347841 16 H 3.898941 2.994167 4.077788 2.769034 2.865856 11 12 13 14 15 11 H 0.000000 12 C 2.147675 0.000000 13 H 2.550073 1.082946 0.000000 14 C 3.460049 1.493172 2.218381 0.000000 15 H 4.302461 2.177008 2.430956 1.132104 0.000000 16 H 3.892263 2.150972 2.843164 1.126364 1.801588 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 -0.490144 -1.305086 -0.172005 2 1 0 -0.658375 -2.189892 0.438343 3 1 0 -0.809875 -1.577728 -1.222188 4 6 0 0.939586 -1.006007 -0.192966 5 1 0 1.493617 -1.814425 0.413106 6 1 0 1.305670 -1.111040 -1.240403 7 6 0 1.353467 0.336111 0.320832 8 1 0 2.376463 0.564021 0.025906 9 1 0 1.352019 0.315434 1.420445 10 6 0 0.392884 1.389763 -0.159544 11 1 0 0.849759 2.338157 -0.498007 12 6 0 -0.904370 1.144290 -0.166007 13 1 0 -1.653467 1.851607 -0.499666 14 6 0 -1.366727 -0.189420 0.320822 15 1 0 -2.435646 -0.393269 0.008542 16 1 0 -1.368342 -0.200777 1.447127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7994407 4.7309853 2.6856884 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 147.8151745626 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993798 -0.005264 -0.002112 -0.111055 Ang= -12.77 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) = 0.836534840380E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0004 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 -0.041896231 -0.015385155 -0.018559338 2 1 -0.008625736 -0.010620322 0.005312184 3 1 -0.001253407 0.000106177 0.006729257 4 6 0.051778543 -0.041240736 -0.004364754 5 1 -0.002324990 0.012011214 -0.010621672 6 1 0.003715858 -0.002065201 -0.000078109 7 6 0.003619669 0.021957091 0.006530753 8 1 0.009422352 0.001410718 -0.002459617 9 1 0.000947642 0.003041001 0.007676913 10 6 0.032676918 0.013281042 -0.003272790 11 1 -0.006587144 -0.006734141 0.003081366 12 6 -0.018630261 0.004431130 0.000294822 13 1 -0.001129464 0.000233595 -0.000066980 14 6 -0.030633884 0.014463164 0.011790623 15 1 0.009958647 0.002122187 0.004204422 16 1 -0.001038512 0.002988236 -0.006197079 ------------------------------------------------------------------- Cartesian Forces: Max 0.051778543 RMS 0.015249039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064209077 RMS 0.009789185 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 5 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98930. Iteration 1 RMS(Cart)= 0.06250135 RMS(Int)= 0.00218928 Iteration 2 RMS(Cart)= 0.00233789 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 0.01377 0.03418 0.00000 0.03418 2.09017 R2 2.13752 -0.00585 -0.04528 0.00000 -0.04528 2.09224 R3 2.76056 0.06421 0.15037 0.00000 0.15037 2.91093 R4 2.83836 0.03027 0.07327 0.00000 0.07328 2.91163 R5 2.17755 -0.01578 -0.08935 0.00000 -0.08935 2.08819 R6 2.10615 0.00156 -0.01297 0.00000 -0.01297 2.09318 R7 2.82612 0.03491 0.08216 0.00000 0.08215 2.90827 R8 2.05750 0.00977 0.03279 0.00000 0.03279 2.09029 R9 2.07834 0.00766 0.01998 0.00000 0.01998 2.09832 R10 2.84318 0.00544 -0.00862 0.00000 -0.00862 2.83456 R11 2.08962 -0.00984 -0.04093 0.00000 -0.04093 2.04869 R12 2.49499 0.02906 0.03232 0.00000 0.03232 2.52731 R13 2.04647 0.00083 0.00349 0.00000 0.00349 2.04996 R14 2.82169 0.00952 0.01306 0.00000 0.01306 2.83475 R15 2.13937 -0.01073 -0.04892 0.00000 -0.04892 2.09045 R16 2.12852 -0.00618 -0.02861 0.00000 -0.02861 2.09991 A1 1.85575 -0.00243 -0.00840 0.00000 -0.00839 1.84736 A2 1.90274 0.00557 0.00939 0.00000 0.00939 1.91213 A3 1.90685 -0.00046 -0.00902 0.00000 -0.00902 1.89783 A4 1.88880 0.00148 0.00658 0.00000 0.00658 1.89538 A5 1.89516 0.00050 0.00085 0.00000 0.00084 1.89600 A6 2.00846 -0.00458 -0.00014 0.00000 -0.00012 2.00834 A7 1.89588 0.00493 0.01789 0.00000 0.01789 1.91376 A8 1.89195 0.00337 0.00650 0.00000 0.00650 1.89845 A9 2.03718 -0.00791 -0.04142 0.00000 -0.04141 1.99577 A10 1.84446 -0.00291 0.00728 0.00000 0.00728 1.85174 A11 1.89214 0.00178 0.01384 0.00000 0.01383 1.90597 A12 1.89289 0.00106 -0.00034 0.00000 -0.00034 1.89255 A13 1.93352 -0.00143 -0.01937 0.00000 -0.01937 1.91415 A14 1.90314 0.00275 0.01219 0.00000 0.01219 1.91533 A15 1.91994 0.00309 0.01869 0.00000 0.01870 1.93865 A16 1.85043 -0.00018 0.00079 0.00000 0.00079 1.85122 A17 1.94636 -0.00069 -0.00619 0.00000 -0.00619 1.94017 A18 1.90874 -0.00364 -0.00651 0.00000 -0.00651 1.90223 A19 2.02036 -0.00016 0.02187 0.00000 0.02187 2.04223 A20 2.09286 0.00281 -0.00388 0.00000 -0.00387 2.08899 A21 2.16993 -0.00264 -0.01796 0.00000 -0.01797 2.15196 A22 2.16485 -0.00274 -0.01518 0.00000 -0.01518 2.14967 A23 2.05863 0.00712 0.03874 0.00000 0.03875 2.09738 A24 2.05969 -0.00439 -0.02363 0.00000 -0.02363 2.03606 A25 1.95603 0.00041 0.01121 0.00000 0.01122 1.96725 A26 1.90370 0.00061 0.00661 0.00000 0.00660 1.91029 A27 1.89805 0.00321 0.01035 0.00000 0.01036 1.90841 A28 1.94257 0.00029 -0.00780 0.00000 -0.00780 1.93477 A29 1.91290 -0.00359 -0.02304 0.00000 -0.02305 1.88986 A30 1.84695 -0.00091 0.00232 0.00000 0.00232 1.84927 D1 0.03490 -0.00030 0.10627 0.00000 0.10627 0.14117 D2 2.03110 0.00059 0.12794 0.00000 0.12793 2.15904 D3 -2.10970 -0.00096 0.10370 0.00000 0.10370 -2.00599 D4 -1.97653 -0.00115 0.10764 0.00000 0.10764 -1.86888 D5 0.01967 -0.00027 0.12931 0.00000 0.12931 0.14898 D6 2.16206 -0.00181 0.10508 0.00000 0.10508 2.26714 D7 2.18376 0.00018 0.10165 0.00000 0.10166 2.28541 D8 -2.10323 0.00106 0.12332 0.00000 0.12332 -1.97990 D9 0.03916 -0.00048 0.09909 0.00000 0.09909 0.13825 D10 2.83196 -0.00007 -0.10565 0.00000 -0.10565 2.72631 D11 -1.29211 0.00103 -0.10306 0.00000 -0.10305 -1.39516 D12 0.71438 0.00200 -0.09098 0.00000 -0.09098 0.62340 D13 -1.43416 -0.00293 -0.11996 0.00000 -0.11995 -1.55412 D14 0.72496 -0.00184 -0.11736 0.00000 -0.11736 0.60760 D15 2.73145 -0.00086 -0.10528 0.00000 -0.10528 2.62617 D16 0.68529 -0.00375 -0.11086 0.00000 -0.11085 0.57444 D17 2.84441 -0.00265 -0.10826 0.00000 -0.10826 2.73616 D18 -1.43228 -0.00168 -0.09618 0.00000 -0.09618 -1.52847 D19 -2.88046 0.00169 -0.04765 0.00000 -0.04766 -2.92811 D20 1.37267 0.00109 -0.04461 0.00000 -0.04461 1.32806 D21 -0.72048 0.00198 -0.05605 0.00000 -0.05605 -0.77653 D22 1.25620 -0.00062 -0.05249 0.00000 -0.05250 1.20370 D23 -0.77386 -0.00121 -0.04945 0.00000 -0.04945 -0.82331 D24 -2.86701 -0.00033 -0.06089 0.00000 -0.06089 -2.92790 D25 -0.73855 0.00133 -0.06816 0.00000 -0.06816 -0.80671 D26 -2.76861 0.00074 -0.06511 0.00000 -0.06511 -2.83372 D27 1.42143 0.00162 -0.07655 0.00000 -0.07655 1.34487 D28 -2.41085 0.00141 0.00387 0.00000 0.00387 -2.40698 D29 0.72240 0.00249 0.01053 0.00000 0.01053 0.73293 D30 -0.25837 0.00129 -0.01203 0.00000 -0.01203 -0.27040 D31 2.87488 0.00237 -0.00537 0.00000 -0.00537 2.86951 D32 1.78259 -0.00160 -0.01869 0.00000 -0.01869 1.76390 D33 -1.36734 -0.00052 -0.01203 0.00000 -0.01203 -1.37937 D34 -3.13841 -0.00114 0.00127 0.00000 0.00127 -3.13714 D35 0.00662 0.00022 0.01136 0.00000 0.01135 0.01798 D36 -0.00592 0.00005 0.00858 0.00000 0.00857 0.00266 D37 3.13912 0.00142 0.01867 0.00000 0.01866 -3.12541 D38 -0.73028 -0.00184 0.03566 0.00000 0.03565 -0.69464 D39 -2.86746 -0.00314 0.02470 0.00000 0.02470 -2.84277 D40 1.37873 0.00002 0.04015 0.00000 0.04015 1.41887 D41 2.41454 -0.00056 0.04510 0.00000 0.04509 2.45963 D42 0.27736 -0.00186 0.03414 0.00000 0.03414 0.31150 D43 -1.75964 0.00130 0.04959 0.00000 0.04959 -1.71005 Item Value Threshold Converged? Maximum Force 0.064209 0.000450 NO RMS Force 0.009789 0.000300 NO Maximum Displacement 0.218741 0.001800 NO RMS Displacement 0.061985 0.001200 NO Predicted change in Energy=-4.323135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767235 -1.228493 -0.133180 2 1 0 -1.087052 -2.024689 0.564805 3 1 0 -1.167638 -1.516622 -1.124379 4 6 0 0.770798 -1.200674 -0.213835 5 1 0 1.187038 -2.069976 0.326660 6 1 0 1.074537 -1.322779 -1.272020 7 6 0 1.411541 0.088251 0.330786 8 1 0 2.478209 0.125348 0.040315 9 1 0 1.395650 0.074853 1.440973 10 6 0 0.675914 1.302538 -0.153275 11 1 0 1.276015 2.148033 -0.470026 12 6 0 -0.661231 1.300517 -0.178982 13 1 0 -1.249503 2.145133 -0.521526 14 6 0 -1.422597 0.098347 0.295737 15 1 0 -2.467915 0.126479 -0.065149 16 1 0 -1.481115 0.138381 1.404698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106072 0.000000 3 H 1.107165 1.765777 0.000000 4 C 1.540398 2.176440 2.164821 0.000000 5 H 2.176862 2.286974 2.820676 1.105023 0.000000 6 H 2.167481 2.922170 2.255377 1.107666 1.768259 7 C 2.587691 3.280587 3.368277 1.538990 2.169876 8 H 3.520780 4.196289 4.164706 2.176736 2.562921 9 H 2.975692 3.367426 3.960337 2.180779 2.426006 10 C 2.913624 3.833293 3.505624 2.505742 3.444625 11 H 3.960968 4.905770 4.453013 3.396281 4.293510 12 C 2.531645 3.433881 3.014382 2.882340 3.877112 13 H 3.429978 4.312067 3.711952 3.920551 4.941993 14 C 1.540770 2.166165 2.165608 2.599635 3.393048 15 H 2.175521 2.632708 2.347865 3.503243 4.282127 16 H 2.177852 2.353631 3.038673 3.079583 3.627402 6 7 8 9 10 6 H 0.000000 7 C 2.161843 0.000000 8 H 2.406157 1.106132 0.000000 9 H 3.068684 1.110382 1.770967 0.000000 10 C 2.881455 1.499986 2.161370 2.137020 0.000000 11 H 3.567958 2.214130 2.407690 2.822110 1.084119 12 C 3.330061 2.454759 3.359344 2.890894 1.337394 13 H 4.241558 3.469633 4.276801 3.890282 2.133730 14 C 3.273093 2.834373 3.909252 3.042143 2.460780 15 H 4.013210 3.899796 4.947248 4.147072 3.357759 16 H 3.978840 3.085978 4.187834 2.877694 2.904362 11 12 13 14 15 11 H 0.000000 12 C 2.134459 0.000000 13 H 2.526045 1.084793 0.000000 14 C 3.474207 1.500083 2.210704 0.000000 15 H 4.274064 2.157645 2.401619 1.106219 0.000000 16 H 3.892950 2.128571 2.791244 1.111226 1.770415 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 -0.920280 -1.118125 -0.133656 2 1 0 -1.341477 -1.865690 0.564295 3 1 0 -1.353877 -1.352205 -1.125127 4 6 0 0.608391 -1.290487 -0.212908 5 1 0 0.907641 -2.206277 0.328252 6 1 0 0.894601 -1.451502 -1.270774 7 6 0 1.410758 -0.095538 0.331881 8 1 0 2.473450 -0.197525 0.042377 9 1 0 1.392296 -0.106265 1.442058 10 6 0 0.839621 1.203850 -0.153249 11 1 0 1.544801 1.964034 -0.469724 12 6 0 -0.486421 1.375633 -0.180183 13 1 0 -0.959624 2.289395 -0.523541 14 6 0 -1.397995 0.282831 0.294228 15 1 0 -2.430476 0.446432 -0.067625 16 1 0 -1.451775 0.330621 1.403123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6185829 4.5915343 2.5774325 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 146.4582432728 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000016 -0.000599 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986869 0.005554 0.002298 0.161408 Ang= 18.59 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) = -0.179733056842E-02 A.U. after 6 cycles NFock= 5 Conv=0.46D-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 -0.000041241 -0.000156981 0.000243683 2 1 -0.000014228 -0.000004675 0.000048080 3 1 -0.000017859 -0.000036061 -0.000149995 4 6 -0.000293083 0.000374567 -0.000080181 5 1 0.000126966 -0.000233526 0.000014716 6 1 0.000088425 -0.000077314 -0.000079966 7 6 0.000438625 -0.000138596 0.000000663 8 1 -0.000020227 0.000026513 0.000064754 9 1 -0.000076300 -0.000003425 0.000016962 10 6 -0.000043624 0.000090093 0.000086005 11 1 0.000099732 0.000007552 -0.000085804 12 6 -0.000224164 0.000119195 -0.000014751 13 1 -0.000010167 0.000012124 -0.000009955 14 6 0.000136908 0.000081696 -0.000120662 15 1 -0.000105609 -0.000035380 0.000000700 16 1 -0.000044156 -0.000025780 0.000065749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438625 RMS 0.000130562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241433 RMS 0.000061093 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 Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 5 9 ITU= 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00400 0.00000 0.01263 0.01415 0.01564 Eigenvalues --- 0.02428 0.02897 0.03565 0.03745 0.04438 Eigenvalues --- 0.05063 0.05577 0.05846 0.07688 0.08591 Eigenvalues --- 0.08900 0.09086 0.09459 0.10015 0.11814 Eigenvalues --- 0.12492 0.15671 0.16005 0.19067 0.20397 Eigenvalues --- 0.21652 0.26044 0.27717 0.28942 0.30216 Eigenvalues --- 0.30770 0.31070 0.32426 0.32594 0.32663 Eigenvalues --- 0.32716 0.32967 0.33926 0.35227 0.35727 Eigenvalues --- 0.47974 0.66441 RFO step: Lambda=-4.00081673D-03 EMin=-3.99544337D-03 I= 1 Eig= -4.00D-03 Dot1= 3.71D-05 I= 1 Stepn= 2.53D-01 RXN= 2.53D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.71D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.53D-01 in eigenvector direction(s). Step.Grad= 3.91D-06. Quartic linear search produced a step of -0.00406. Iteration 1 RMS(Cart)= 0.02688508 RMS(Int)= 0.00049858 Iteration 2 RMS(Cart)= 0.00055240 RMS(Int)= 0.00012286 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09017 0.00004 0.00000 -0.00861 -0.00861 2.08156 R2 2.09224 0.00015 0.00000 -0.00147 -0.00147 2.09077 R3 2.91093 0.00008 0.00001 -0.00224 -0.00220 2.90873 R4 2.91163 0.00009 0.00000 0.00472 0.00476 2.91639 R5 2.08819 0.00024 0.00000 -0.00181 -0.00181 2.08638 R6 2.09318 0.00011 0.00000 -0.00706 -0.00706 2.08613 R7 2.90827 0.00010 0.00000 -0.00089 -0.00091 2.90736 R8 2.09029 -0.00004 0.00000 -0.00492 -0.00492 2.08537 R9 2.09832 0.00002 0.00000 0.00126 0.00126 2.09958 R10 2.83456 0.00020 0.00000 0.01017 0.01018 2.84475 R11 2.04869 0.00009 0.00000 -0.00244 -0.00245 2.04624 R12 2.52731 0.00024 0.00000 0.00625 0.00623 2.53354 R13 2.04996 0.00002 0.00000 -0.00356 -0.00356 2.04640 R14 2.83475 0.00008 0.00000 0.00592 0.00587 2.84062 R15 2.09045 0.00010 0.00000 -0.00028 -0.00028 2.09017 R16 2.09991 0.00007 0.00000 0.00134 0.00134 2.10125 A1 1.84736 0.00001 0.00000 0.00287 0.00284 1.85020 A2 1.91213 0.00001 0.00000 0.01089 0.01092 1.92305 A3 1.89783 0.00001 0.00000 0.00071 0.00082 1.89865 A4 1.89538 -0.00002 0.00000 -0.00229 -0.00226 1.89312 A5 1.89600 -0.00001 0.00000 -0.00246 -0.00247 1.89353 A6 2.00834 -0.00001 0.00000 -0.00889 -0.00909 1.99925 A7 1.91376 -0.00002 0.00000 0.00193 0.00200 1.91577 A8 1.89845 0.00001 0.00000 0.01416 0.01415 1.91260 A9 1.99577 0.00007 0.00000 0.00310 0.00271 1.99848 A10 1.85174 -0.00005 0.00000 -0.03366 -0.03363 1.81811 A11 1.90597 -0.00003 0.00000 0.00107 0.00114 1.90712 A12 1.89255 0.00000 0.00000 0.01057 0.01052 1.90307 A13 1.91415 0.00007 0.00000 0.02141 0.02162 1.93576 A14 1.91533 -0.00001 0.00000 -0.00946 -0.00990 1.90543 A15 1.93865 -0.00008 0.00000 -0.01913 -0.01928 1.91937 A16 1.85122 -0.00001 0.00000 0.00696 0.00703 1.85825 A17 1.94017 0.00002 0.00000 0.01030 0.01037 1.95054 A18 1.90223 0.00000 0.00000 -0.00933 -0.00962 1.89262 A19 2.04223 -0.00008 0.00000 -0.00842 -0.00860 2.03363 A20 2.08899 0.00004 0.00000 0.00048 0.00017 2.08916 A21 2.15196 0.00004 0.00000 0.00788 0.00767 2.15963 A22 2.14967 0.00003 0.00000 0.00249 0.00253 2.15220 A23 2.09738 -0.00006 0.00000 -0.01089 -0.01102 2.08636 A24 2.03606 0.00003 0.00000 0.00830 0.00836 2.04442 A25 1.96725 0.00004 0.00000 -0.00590 -0.00620 1.96105 A26 1.91029 -0.00003 0.00000 0.00271 0.00280 1.91310 A27 1.90841 -0.00003 0.00000 -0.00216 -0.00206 1.90635 A28 1.93477 0.00001 0.00000 0.00942 0.00949 1.94425 A29 1.88986 0.00001 0.00000 0.00793 0.00805 1.89790 A30 1.84927 -0.00001 0.00000 -0.01253 -0.01259 1.83668 D1 0.14117 0.00004 0.00000 0.02962 0.02964 0.17080 D2 2.15904 -0.00002 0.00001 -0.00163 -0.00162 2.15741 D3 -2.00599 0.00004 0.00000 0.02450 0.02461 -1.98138 D4 -1.86888 0.00003 0.00000 0.02160 0.02158 -1.84730 D5 0.14898 -0.00003 0.00001 -0.00965 -0.00967 0.13931 D6 2.26714 0.00003 0.00000 0.01648 0.01656 2.28370 D7 2.28541 0.00007 0.00000 0.03267 0.03265 2.31806 D8 -1.97990 0.00001 0.00001 0.00142 0.00139 -1.97851 D9 0.13825 0.00006 0.00000 0.02755 0.02763 0.16588 D10 2.72631 0.00000 0.00000 0.02086 0.02089 2.74720 D11 -1.39516 0.00003 0.00000 0.03089 0.03085 -1.36431 D12 0.62340 -0.00002 0.00000 0.01616 0.01618 0.63958 D13 -1.55412 0.00002 -0.00001 0.02332 0.02336 -1.53075 D14 0.60760 0.00005 -0.00001 0.03335 0.03332 0.64092 D15 2.62617 0.00000 0.00000 0.01863 0.01865 2.64482 D16 0.57444 -0.00002 0.00000 0.01233 0.01240 0.58684 D17 2.73616 0.00001 0.00000 0.02236 0.02236 2.75852 D18 -1.52847 -0.00004 0.00000 0.00764 0.00769 -1.52077 D19 -2.92811 -0.00003 0.00000 -0.05446 -0.05454 -2.98266 D20 1.32806 -0.00005 0.00000 -0.06975 -0.06977 1.25828 D21 -0.77653 0.00000 0.00000 -0.03951 -0.03967 -0.81620 D22 1.20370 -0.00003 0.00000 -0.06001 -0.06000 1.14370 D23 -0.82331 -0.00006 0.00000 -0.07530 -0.07523 -0.89854 D24 -2.92790 0.00000 0.00000 -0.04507 -0.04513 -2.97303 D25 -0.80671 0.00004 0.00000 -0.02641 -0.02642 -0.83313 D26 -2.83372 0.00001 0.00000 -0.04171 -0.04165 -2.87537 D27 1.34487 0.00006 0.00000 -0.01147 -0.01154 1.33333 D28 -2.40698 -0.00001 0.00000 0.05297 0.05276 -2.35422 D29 0.73293 -0.00004 0.00000 0.01405 0.01398 0.74691 D30 -0.27040 0.00004 0.00000 0.07419 0.07405 -0.19635 D31 2.86951 0.00001 0.00000 0.03527 0.03527 2.90478 D32 1.76390 0.00005 0.00000 0.08299 0.08274 1.84664 D33 -1.37937 0.00002 0.00000 0.04407 0.04396 -1.33541 D34 -3.13714 0.00002 0.00000 0.01122 0.01126 -3.12589 D35 0.01798 0.00000 0.00000 0.02031 0.02020 0.03818 D36 0.00266 -0.00002 0.00000 -0.03029 -0.03049 -0.02783 D37 -3.12541 -0.00004 0.00000 -0.02119 -0.02155 3.13623 D38 -0.69464 0.00001 0.00000 -0.03746 -0.03741 -0.73205 D39 -2.84277 0.00001 0.00000 -0.04375 -0.04364 -2.88641 D40 1.41887 0.00002 0.00000 -0.03848 -0.03846 1.38042 D41 2.45963 0.00000 0.00000 -0.02891 -0.02898 2.43065 D42 0.31150 0.00000 0.00000 -0.03520 -0.03521 0.27629 D43 -1.71005 0.00000 0.00000 -0.02993 -0.03002 -1.74007 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.117057 0.001800 NO RMS Displacement 0.027010 0.001200 NO Predicted change in Energy=-1.649463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766874 -1.228712 -0.131067 2 1 0 -1.083091 -2.024158 0.562191 3 1 0 -1.173286 -1.507841 -1.121525 4 6 0 0.768777 -1.188220 -0.227944 5 1 0 1.198159 -2.071011 0.277295 6 1 0 1.076224 -1.303889 -1.281869 7 6 0 1.410909 0.087056 0.345073 8 1 0 2.486549 0.129720 0.102259 9 1 0 1.338836 0.065480 1.453572 10 6 0 0.677075 1.302103 -0.156226 11 1 0 1.287351 2.125898 -0.504699 12 6 0 -0.663030 1.299416 -0.195751 13 1 0 -1.249010 2.134857 -0.558181 14 6 0 -1.416911 0.100402 0.307850 15 1 0 -2.473723 0.122176 -0.017834 16 1 0 -1.452538 0.141368 1.418457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101515 0.000000 3 H 1.106387 1.763411 0.000000 4 C 1.539236 2.180028 2.161540 0.000000 5 H 2.176598 2.299448 2.810268 1.104063 0.000000 6 H 2.174168 2.929503 2.264421 1.103930 1.741935 7 C 2.588570 3.274814 3.372340 1.538510 2.169588 8 H 3.533346 4.194408 4.192093 2.190146 2.556130 9 H 2.935988 3.320675 3.926477 2.173529 2.442952 10 C 2.913871 3.831230 3.500204 2.493043 3.440548 11 H 3.951310 4.896961 4.431622 3.365843 4.270072 12 C 2.531086 3.434687 2.999685 2.870443 3.879120 13 H 3.424687 4.310473 3.686780 3.901713 4.937204 14 C 1.543288 2.165613 2.165390 2.593232 3.399199 15 H 2.179691 2.622411 2.359285 3.503582 4.287177 16 H 2.179054 2.357792 3.041280 3.068009 3.636353 6 7 8 9 10 6 H 0.000000 7 C 2.166491 0.000000 8 H 2.441323 1.103530 0.000000 9 H 3.070306 1.111049 1.774096 0.000000 10 C 2.866633 1.505375 2.171519 2.135091 0.000000 11 H 3.523068 2.212297 2.406492 2.843027 1.082825 12 C 3.313888 2.462424 3.372958 2.872339 1.340690 13 H 4.213717 3.476281 4.290822 3.876392 2.136550 14 C 3.273371 2.828097 3.908980 2.984634 2.458501 15 H 4.029090 3.901705 4.961731 4.087035 3.367329 16 H 3.971796 3.058502 4.153181 2.792626 2.891744 11 12 13 14 15 11 H 0.000000 12 C 2.140680 0.000000 13 H 2.536941 1.082908 0.000000 14 C 3.475041 1.503192 2.217478 0.000000 15 H 4.289245 2.167061 2.417185 1.106072 0.000000 16 H 3.891515 2.137771 2.814698 1.111933 1.762419 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 -0.930025 -1.111176 -0.134704 2 1 0 -1.355160 -1.856215 0.556319 3 1 0 -1.368861 -1.329610 -1.126571 4 6 0 0.596627 -1.283908 -0.228227 5 1 0 0.898216 -2.218550 0.276195 6 1 0 0.887571 -1.439367 -1.281720 7 6 0 1.408059 -0.110964 0.348655 8 1 0 2.479795 -0.217502 0.108218 9 1 0 1.331049 -0.124157 1.456953 10 6 0 0.851032 1.194944 -0.151827 11 1 0 1.570495 1.926704 -0.497384 12 6 0 -0.476396 1.378216 -0.194214 13 1 0 -0.939976 2.287452 -0.556255 14 6 0 -1.390484 0.294526 0.305429 15 1 0 -2.433283 0.463203 -0.022464 16 1 0 -1.422731 0.338211 1.416036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6210781 4.5865492 2.5898153 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 146.5007899372 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000823 0.000637 0.004317 Ang= -0.51 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) = -0.149818297407E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 0.000076249 0.003709144 -0.001433845 2 1 0.000052569 -0.001412151 0.001307540 3 1 -0.000410243 -0.000401853 -0.000532762 4 6 0.002698749 -0.002929203 0.001140312 5 1 -0.000016203 -0.000872258 0.002038443 6 1 -0.000632245 0.001673865 -0.002499439 7 6 -0.005698792 0.002679259 0.000825043 8 1 -0.000368559 -0.000413101 -0.000728009 9 1 0.001171167 -0.000026757 0.000225982 10 6 -0.001099738 -0.002414270 -0.002185519 11 1 -0.000471521 0.001144327 0.000637938 12 6 0.003652083 -0.002074305 0.002927680 13 1 -0.000366404 0.000022568 -0.000190476 14 6 0.000225652 0.000483783 -0.000233045 15 1 0.000458179 0.000350755 -0.000894078 16 1 0.000729057 0.000480197 -0.000405764 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698792 RMS 0.001688184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004126527 RMS 0.000842134 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 9 10 ITU= 0 0 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00477 0.01330 0.01434 0.01906 Eigenvalues --- 0.02818 0.02914 0.03667 0.04438 0.04496 Eigenvalues --- 0.05130 0.05608 0.06045 0.07818 0.08650 Eigenvalues --- 0.08875 0.08955 0.09455 0.09932 0.11772 Eigenvalues --- 0.12519 0.15937 0.16039 0.19392 0.20349 Eigenvalues --- 0.21801 0.26409 0.28589 0.29362 0.30176 Eigenvalues --- 0.30888 0.32427 0.32444 0.32609 0.32715 Eigenvalues --- 0.32761 0.32968 0.35106 0.35276 0.36998 Eigenvalues --- 0.59241 0.73748 Eigenvalue 1 is 6.60D-06 Eigenvector: D5 D4 D6 D2 D8 1 0.23718 0.23308 0.23235 0.23073 0.22678 D1 D3 D7 D9 D15 1 0.22663 0.22590 0.22268 0.22195 -0.20745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.45370232D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.05217 0.94783 Iteration 1 RMS(Cart)= 0.05981683 RMS(Int)= 0.00199608 Iteration 2 RMS(Cart)= 0.00240353 RMS(Int)= 0.00040230 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00040230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08156 0.00183 0.00816 -0.00051 0.00765 2.08921 R2 2.09077 0.00073 0.00139 -0.00149 -0.00009 2.09068 R3 2.90873 -0.00039 0.00208 -0.00170 0.00006 2.90879 R4 2.91639 -0.00081 -0.00451 0.00101 -0.00402 2.91237 R5 2.08638 0.00162 0.00172 -0.00236 -0.00064 2.08574 R6 2.08613 0.00203 0.00669 -0.00135 0.00534 2.09147 R7 2.90736 -0.00028 0.00086 -0.00239 -0.00127 2.90610 R8 2.08537 -0.00022 0.00466 0.00047 0.00513 2.09050 R9 2.09958 0.00015 -0.00119 -0.00118 -0.00237 2.09720 R10 2.84475 -0.00217 -0.00965 0.00015 -0.00910 2.83565 R11 2.04624 0.00040 0.00232 -0.00041 0.00191 2.04815 R12 2.53354 -0.00413 -0.00590 0.00015 -0.00544 2.52809 R13 2.04640 0.00028 0.00338 0.00092 0.00430 2.05070 R14 2.84062 -0.00253 -0.00557 0.00022 -0.00542 2.83520 R15 2.09017 -0.00017 0.00026 0.00062 0.00088 2.09106 R16 2.10125 -0.00041 -0.00127 0.00074 -0.00053 2.10072 A1 1.85020 -0.00004 -0.00269 -0.00205 -0.00504 1.84516 A2 1.92305 -0.00021 -0.01035 -0.00095 -0.01061 1.91244 A3 1.89865 0.00026 -0.00078 -0.00379 -0.00390 1.89475 A4 1.89312 0.00013 0.00215 -0.00074 0.00188 1.89499 A5 1.89353 0.00025 0.00234 0.00216 0.00505 1.89858 A6 1.99925 -0.00038 0.00862 0.00493 0.01151 2.01076 A7 1.91577 0.00047 -0.00190 -0.00013 -0.00156 1.91421 A8 1.91260 -0.00011 -0.01341 0.00247 -0.01090 1.90169 A9 1.99848 -0.00158 -0.00257 -0.00573 -0.00930 1.98918 A10 1.81811 0.00078 0.03188 0.00086 0.03259 1.85070 A11 1.90712 0.00058 -0.00108 0.00369 0.00287 1.90999 A12 1.90307 0.00010 -0.00997 -0.00052 -0.01022 1.89284 A13 1.93576 -0.00121 -0.02049 0.00210 -0.01850 1.91727 A14 1.90543 0.00029 0.00938 0.00301 0.01264 1.91807 A15 1.91937 0.00128 0.01828 -0.01079 0.00729 1.92666 A16 1.85825 0.00005 -0.00666 0.00074 -0.00591 1.85234 A17 1.95054 -0.00043 -0.00983 0.00126 -0.00845 1.94209 A18 1.89262 0.00002 0.00911 0.00429 0.01338 1.90600 A19 2.03363 0.00121 0.00816 0.00017 0.00859 2.04222 A20 2.08916 -0.00068 -0.00017 0.00091 0.00042 2.08958 A21 2.15963 -0.00050 -0.00727 -0.00128 -0.00828 2.15135 A22 2.15220 -0.00015 -0.00240 -0.00355 -0.00551 2.14669 A23 2.08636 0.00083 0.01045 0.00789 0.01749 2.10385 A24 2.04442 -0.00068 -0.00792 -0.00455 -0.01204 2.03238 A25 1.96105 0.00050 0.00587 0.01525 0.01950 1.98056 A26 1.91310 -0.00011 -0.00266 -0.00225 -0.00423 1.90887 A27 1.90635 0.00015 0.00195 -0.00234 -0.00002 1.90633 A28 1.94425 -0.00033 -0.00899 -0.00430 -0.01271 1.93154 A29 1.89790 -0.00074 -0.00763 -0.00578 -0.01302 1.88489 A30 1.83668 0.00054 0.01194 -0.00178 0.00989 1.84657 D1 0.17080 -0.00047 -0.02809 0.12829 0.10031 0.27111 D2 2.15741 0.00066 0.00154 0.13060 0.13239 2.28980 D3 -1.98138 -0.00044 -0.02333 0.12771 0.10447 -1.87691 D4 -1.84730 -0.00038 -0.02046 0.13169 0.11103 -1.73627 D5 0.13931 0.00075 0.00917 0.13400 0.14311 0.28242 D6 2.28370 -0.00035 -0.01570 0.13110 0.11519 2.39889 D7 2.31806 -0.00055 -0.03095 0.12615 0.09523 2.41329 D8 -1.97851 0.00058 -0.00132 0.12846 0.12730 -1.85121 D9 0.16588 -0.00052 -0.02619 0.12557 0.09938 0.26526 D10 2.74720 -0.00047 -0.01980 -0.11195 -0.13203 2.61516 D11 -1.36431 -0.00063 -0.02924 -0.10831 -0.13778 -1.50209 D12 0.63958 0.00003 -0.01533 -0.11297 -0.12830 0.51128 D13 -1.53075 -0.00024 -0.02214 -0.11522 -0.13737 -1.66812 D14 0.64092 -0.00040 -0.03158 -0.11159 -0.14312 0.49780 D15 2.64482 0.00026 -0.01768 -0.11625 -0.13364 2.51118 D16 0.58684 -0.00014 -0.01176 -0.11128 -0.12327 0.46358 D17 2.75852 -0.00030 -0.02120 -0.10764 -0.12902 2.62950 D18 -1.52077 0.00037 -0.00729 -0.11230 -0.11954 -1.64031 D19 -2.98266 0.00046 0.05170 -0.06602 -0.01414 -2.99680 D20 1.25828 0.00093 0.06613 -0.06998 -0.00367 1.25462 D21 -0.81620 -0.00004 0.03760 -0.07059 -0.03256 -0.84876 D22 1.14370 0.00054 0.05687 -0.06458 -0.00764 1.13606 D23 -0.89854 0.00101 0.07131 -0.06854 0.00284 -0.89571 D24 -2.97303 0.00004 0.04277 -0.06915 -0.02606 -2.99908 D25 -0.83313 -0.00074 0.02504 -0.06727 -0.04229 -0.87542 D26 -2.87537 -0.00027 0.03948 -0.07122 -0.03181 -2.90719 D27 1.33333 -0.00124 0.01094 -0.07183 -0.06071 1.27262 D28 -2.35422 0.00031 -0.05001 -0.00100 -0.05093 -2.40515 D29 0.74691 0.00098 -0.01325 -0.00646 -0.01964 0.72727 D30 -0.19635 -0.00063 -0.07019 -0.00520 -0.07529 -0.27164 D31 2.90478 0.00003 -0.03343 -0.01066 -0.04400 2.86078 D32 1.84664 -0.00080 -0.07842 -0.00092 -0.07919 1.76745 D33 -1.33541 -0.00014 -0.04167 -0.00637 -0.04791 -1.38332 D34 -3.12589 -0.00033 -0.01067 0.00648 -0.00407 -3.12995 D35 0.03818 -0.00045 -0.01915 0.01823 -0.00079 0.03739 D36 -0.02783 0.00043 0.02890 0.00064 0.02970 0.00187 D37 3.13623 0.00030 0.02042 0.01240 0.03297 -3.11398 D38 -0.73205 0.00005 0.03546 0.03798 0.07372 -0.65833 D39 -2.88641 0.00008 0.04136 0.03287 0.07451 -2.81189 D40 1.38042 0.00005 0.03645 0.04090 0.07720 1.45762 D41 2.43065 -0.00008 0.02747 0.04902 0.07673 2.50738 D42 0.27629 -0.00005 0.03337 0.04391 0.07753 0.35382 D43 -1.74007 -0.00007 0.02846 0.05194 0.08022 -1.65985 Item Value Threshold Converged? Maximum Force 0.004127 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.236898 0.001800 NO RMS Displacement 0.059589 0.001200 NO Predicted change in Energy=-3.304421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762010 -1.238638 -0.094213 2 1 0 -1.033701 -1.986484 0.673369 3 1 0 -1.198294 -1.608878 -1.041082 4 6 0 0.768905 -1.188521 -0.246290 5 1 0 1.218407 -2.080512 0.223293 6 1 0 1.025561 -1.246782 -1.321299 7 6 0 1.413891 0.078374 0.340154 8 1 0 2.484722 0.116513 0.065125 9 1 0 1.381456 0.040166 1.448814 10 6 0 0.686311 1.302448 -0.133077 11 1 0 1.291671 2.152231 -0.426518 12 6 0 -0.650451 1.300579 -0.185987 13 1 0 -1.229491 2.151753 -0.529260 14 6 0 -1.429792 0.102003 0.269001 15 1 0 -2.456452 0.124186 -0.143195 16 1 0 -1.545318 0.166209 1.372767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105564 0.000000 3 H 1.106338 1.763242 0.000000 4 C 1.539266 2.175295 2.162929 0.000000 5 H 2.175227 2.298566 2.767947 1.103725 0.000000 6 H 2.168229 2.960815 2.270499 1.106757 1.765803 7 C 2.580260 3.219531 3.402667 1.537839 2.170866 8 H 3.521803 4.143895 4.214888 2.178101 2.540766 9 H 2.934403 3.246785 3.946396 2.181347 2.454743 10 C 2.925109 3.798140 3.584972 2.494908 3.443042 11 H 3.978194 4.872994 4.552313 3.386206 4.282958 12 C 2.543323 3.419087 3.081600 2.865977 3.884832 13 H 3.450008 4.313891 3.795428 3.902703 4.946778 14 C 1.541161 2.163835 2.167262 2.601008 3.431971 15 H 2.175046 2.673187 2.322213 3.483785 4.301116 16 H 2.176970 2.320559 3.016294 3.132454 3.742622 6 7 8 9 10 6 H 0.000000 7 C 2.160386 0.000000 8 H 2.431029 1.106244 0.000000 9 H 3.075131 1.109792 1.771333 0.000000 10 C 2.832938 1.500559 2.163333 2.139851 0.000000 11 H 3.524874 2.214408 2.410234 2.825907 1.083836 12 C 3.253767 2.456037 3.360711 2.896526 1.337810 13 H 4.154832 3.470195 4.276784 3.897258 2.132740 14 C 3.221340 2.844671 3.919847 3.049410 2.465892 15 H 3.923251 3.900677 4.945570 4.155851 3.356391 16 H 3.982958 3.135430 4.237171 2.930474 2.922118 11 12 13 14 15 11 H 0.000000 12 C 2.134246 0.000000 13 H 2.523256 1.085183 0.000000 14 C 3.477577 1.500323 2.208803 0.000000 15 H 4.271026 2.155776 2.401146 1.106539 0.000000 16 H 3.902591 2.125393 2.767642 1.111652 1.769202 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 -1.005314 -1.051602 -0.093739 2 1 0 -1.426563 -1.726045 0.674342 3 1 0 -1.509482 -1.323330 -1.040291 4 6 0 0.502403 -1.321571 -0.246201 5 1 0 0.756396 -2.287386 0.223797 6 1 0 0.740918 -1.432579 -1.321236 7 6 0 1.397354 -0.216521 0.339356 8 1 0 2.452542 -0.402429 0.064056 9 1 0 1.358057 -0.246556 1.448045 10 6 0 0.940558 1.132016 -0.134420 11 1 0 1.709556 1.836900 -0.428497 12 6 0 -0.367286 1.408624 -0.187018 13 1 0 -0.756434 2.361567 -0.530653 14 6 0 -1.379049 0.398925 0.268848 15 1 0 -2.378709 0.634272 -0.143122 16 1 0 -1.478281 0.486363 1.372604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6308887 4.5805627 2.5745047 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 146.4543692979 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999354 0.000592 -0.000508 0.035943 Ang= 4.12 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) = -0.185006689202E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.000107525 -0.000030387 0.000426544 2 1 0.000074345 -0.000321938 0.000399693 3 1 -0.000119858 -0.000139426 -0.000517353 4 6 -0.000260937 0.000342295 0.000012086 5 1 0.000331859 -0.000782162 0.000347985 6 1 0.000108553 0.000002220 -0.000711635 7 6 0.000246939 0.000396038 -0.000042232 8 1 -0.000219028 0.000065255 0.000062664 9 1 -0.000041178 0.000002324 0.000122348 10 6 -0.000469805 -0.000202778 -0.000012564 11 1 0.000153034 0.000106538 -0.000135406 12 6 0.000364325 0.000061792 0.000611866 13 1 -0.000023941 -0.000049823 -0.000078457 14 6 0.000017478 0.000560381 -0.000404266 15 1 -0.000062185 0.000005500 -0.000096417 16 1 0.000007925 -0.000015829 0.000015143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782162 RMS 0.000286160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915320 RMS 0.000180972 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 9 10 11 DE= -3.52D-04 DEPred=-3.30D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 1.7008D-01 1.7625D+00 Trust test= 1.06D+00 RLast= 5.88D-01 DXMaxT set to 1.70D-01 ITU= 1 0 0 0 -1 -1 1 1 1 1 0 Eigenvalues --- -0.00018 0.00438 0.01284 0.01375 0.01865 Eigenvalues --- 0.02808 0.02882 0.03637 0.04077 0.04529 Eigenvalues --- 0.04921 0.05469 0.05912 0.07800 0.08556 Eigenvalues --- 0.08841 0.08936 0.09539 0.09816 0.11805 Eigenvalues --- 0.12506 0.15147 0.15933 0.16350 0.20360 Eigenvalues --- 0.20795 0.21968 0.26620 0.28399 0.30269 Eigenvalues --- 0.30769 0.32387 0.32427 0.32588 0.32672 Eigenvalues --- 0.32715 0.32966 0.34650 0.35251 0.36359 Eigenvalues --- 0.56929 0.68224 Use linear search instead of GDIIS. RFO step: Lambda=-3.04163696D-04 EMin=-1.82886126D-04 Quartic linear search produced a step of 0.19621. Iteration 1 RMS(Cart)= 0.09372882 RMS(Int)= 0.01849582 Iteration 2 RMS(Cart)= 0.01773934 RMS(Int)= 0.00193179 Iteration 3 RMS(Cart)= 0.00024642 RMS(Int)= 0.00191962 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00191962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08921 0.00048 0.00150 -0.00056 0.00094 2.09015 R2 2.09068 0.00054 -0.00002 -0.00326 -0.00327 2.08740 R3 2.90879 0.00022 0.00001 0.00188 0.00009 2.90888 R4 2.91237 0.00042 -0.00079 0.00961 0.00730 2.91967 R5 2.08574 0.00092 -0.00013 -0.00606 -0.00619 2.07955 R6 2.09147 0.00072 0.00105 -0.00275 -0.00170 2.08977 R7 2.90610 0.00044 -0.00025 0.00133 0.00123 2.90732 R8 2.09050 -0.00023 0.00101 -0.00013 0.00088 2.09138 R9 2.09720 0.00012 -0.00047 -0.00153 -0.00200 2.09521 R10 2.83565 -0.00006 -0.00179 0.00024 -0.00035 2.83530 R11 2.04815 0.00021 0.00037 -0.00312 -0.00274 2.04541 R12 2.52809 -0.00037 -0.00107 0.00049 0.00109 2.52919 R13 2.05070 0.00000 0.00084 0.00014 0.00098 2.05168 R14 2.83520 -0.00016 -0.00106 0.00296 0.00246 2.83766 R15 2.09106 0.00009 0.00017 -0.00059 -0.00041 2.09064 R16 2.10072 0.00001 -0.00010 0.00039 0.00029 2.10101 A1 1.84516 0.00004 -0.00099 -0.00175 -0.00416 1.84100 A2 1.91244 -0.00001 -0.00208 0.00095 0.00148 1.91392 A3 1.89475 0.00014 -0.00076 -0.00148 0.00071 1.89546 A4 1.89499 -0.00007 0.00037 -0.00182 0.00171 1.89670 A5 1.89858 0.00005 0.00099 0.00359 0.00749 1.90607 A6 2.01076 -0.00014 0.00226 0.00034 -0.00702 2.00375 A7 1.91421 0.00004 -0.00031 0.00165 0.00418 1.91839 A8 1.90169 0.00000 -0.00214 0.00835 0.00778 1.90947 A9 1.98918 -0.00017 -0.00183 -0.01546 -0.02471 1.96447 A10 1.85070 -0.00002 0.00640 -0.00682 -0.00158 1.84912 A11 1.90999 0.00010 0.00056 0.00835 0.01119 1.92118 A12 1.89284 0.00006 -0.00201 0.00450 0.00463 1.89747 A13 1.91727 -0.00001 -0.00363 0.01151 0.00902 1.92629 A14 1.91807 0.00000 0.00248 0.00129 0.00412 1.92219 A15 1.92666 0.00012 0.00143 -0.02021 -0.02162 1.90504 A16 1.85234 0.00002 -0.00116 0.00259 0.00103 1.85337 A17 1.94209 -0.00007 -0.00166 0.00438 0.00416 1.94625 A18 1.90600 -0.00006 0.00263 0.00140 0.00428 1.91028 A19 2.04222 -0.00007 0.00168 -0.00182 0.00067 2.04289 A20 2.08958 0.00006 0.00008 0.00274 0.00095 2.09054 A21 2.15135 0.00002 -0.00162 -0.00114 -0.00196 2.14939 A22 2.14669 0.00001 -0.00108 -0.00705 -0.00698 2.13971 A23 2.10385 0.00005 0.00343 0.01385 0.01501 2.11886 A24 2.03238 -0.00006 -0.00236 -0.00693 -0.00819 2.02419 A25 1.98056 0.00017 0.00383 0.02163 0.01891 1.99947 A26 1.90887 -0.00005 -0.00083 0.00132 0.00321 1.91208 A27 1.90633 -0.00007 0.00000 -0.00523 -0.00422 1.90211 A28 1.93154 0.00000 -0.00249 -0.00475 -0.00560 1.92594 A29 1.88489 -0.00011 -0.00255 -0.00953 -0.00981 1.87508 A30 1.84657 0.00005 0.00194 -0.00553 -0.00450 1.84207 D1 0.27111 0.00000 0.01968 0.22708 0.24713 0.51824 D2 2.28980 0.00001 0.02598 0.22451 0.25199 2.54179 D3 -1.87691 -0.00003 0.02050 0.22597 0.24699 -1.62992 D4 -1.73627 0.00000 0.02179 0.22964 0.25034 -1.48593 D5 0.28242 0.00000 0.02808 0.22707 0.25521 0.53762 D6 2.39889 -0.00004 0.02260 0.22854 0.25020 2.64909 D7 2.41329 0.00008 0.01868 0.22612 0.24415 2.65744 D8 -1.85121 0.00008 0.02498 0.22355 0.24902 -1.60220 D9 0.26526 0.00004 0.01950 0.22502 0.24401 0.50927 D10 2.61516 -0.00017 -0.02591 -0.20464 -0.23131 2.38385 D11 -1.50209 -0.00009 -0.02703 -0.19430 -0.22232 -1.72442 D12 0.51128 -0.00010 -0.02517 -0.20308 -0.22827 0.28301 D13 -1.66812 -0.00002 -0.02695 -0.20560 -0.23191 -1.90003 D14 0.49780 0.00007 -0.02808 -0.19525 -0.22291 0.27489 D15 2.51118 0.00006 -0.02622 -0.20403 -0.22886 2.28232 D16 0.46358 -0.00017 -0.02419 -0.20498 -0.22884 0.23474 D17 2.62950 -0.00008 -0.02531 -0.19463 -0.21985 2.40966 D18 -1.64031 -0.00009 -0.02345 -0.20341 -0.22580 -1.86610 D19 -2.99680 0.00005 -0.00278 -0.12220 -0.12417 -3.12097 D20 1.25462 0.00003 -0.00072 -0.13281 -0.13320 1.12141 D21 -0.84876 0.00003 -0.00639 -0.12246 -0.12741 -0.97617 D22 1.13606 0.00004 -0.00150 -0.11969 -0.12045 1.01561 D23 -0.89571 0.00002 0.00056 -0.13031 -0.12949 -1.02519 D24 -2.99908 0.00002 -0.00511 -0.11996 -0.12369 -3.12278 D25 -0.87542 -0.00002 -0.00830 -0.11852 -0.12723 -1.00265 D26 -2.90719 -0.00004 -0.00624 -0.12913 -0.13627 -3.04345 D27 1.27262 -0.00004 -0.01191 -0.11879 -0.13047 1.14215 D28 -2.40515 0.00005 -0.00999 0.01310 0.00255 -2.40259 D29 0.72727 0.00006 -0.00385 -0.01181 -0.01672 0.71055 D30 -0.27164 0.00007 -0.01477 0.01671 0.00187 -0.26977 D31 2.86078 0.00007 -0.00863 -0.00820 -0.01741 2.84338 D32 1.76745 0.00002 -0.01554 0.02331 0.00825 1.77570 D33 -1.38332 0.00002 -0.00940 -0.00160 -0.01103 -1.39434 D34 -3.12995 0.00003 -0.00080 0.02249 0.02261 -3.10734 D35 0.03739 -0.00007 -0.00016 0.02920 0.02914 0.06653 D36 0.00187 0.00003 0.00583 -0.00405 0.00212 0.00399 D37 -3.11398 -0.00006 0.00647 0.00266 0.00865 -3.10533 D38 -0.65833 0.00009 0.01446 0.07578 0.09201 -0.56632 D39 -2.81189 0.00003 0.01462 0.06173 0.07800 -2.73389 D40 1.45762 0.00004 0.01515 0.07636 0.09182 1.54944 D41 2.50738 0.00000 0.01506 0.08210 0.09814 2.60552 D42 0.35382 -0.00006 0.01521 0.06805 0.08413 0.43795 D43 -1.65985 -0.00005 0.01574 0.08267 0.09794 -1.56191 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.381397 0.001800 NO RMS Displacement 0.108252 0.001200 NO Predicted change in Energy=-2.152525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748039 -1.254861 -0.017090 2 1 0 -0.918878 -1.893803 0.869443 3 1 0 -1.240180 -1.777608 -0.856544 4 6 0 0.760839 -1.166104 -0.308457 5 1 0 1.261254 -2.088996 0.021467 6 1 0 0.921227 -1.107443 -1.401050 7 6 0 1.418762 0.056977 0.353479 8 1 0 2.496180 0.097093 0.103746 9 1 0 1.360266 -0.028920 1.457333 10 6 0 0.704672 1.299955 -0.089469 11 1 0 1.317042 2.156346 -0.340778 12 6 0 -0.629979 1.299956 -0.189396 13 1 0 -1.190648 2.163159 -0.534765 14 6 0 -1.444750 0.104719 0.213642 15 1 0 -2.421989 0.112720 -0.304897 16 1 0 -1.680364 0.211456 1.294939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106061 0.000000 3 H 1.104605 1.759479 0.000000 4 C 1.539314 2.176797 2.162965 0.000000 5 H 2.175897 2.347368 2.669276 1.100451 0.000000 6 H 2.173368 3.026464 2.327507 1.105859 1.761425 7 C 2.559935 3.088093 3.449613 1.538489 2.177209 8 H 3.516723 4.026484 4.289178 2.185632 2.512130 9 H 2.849878 3.002982 3.895415 2.184151 2.513051 10 C 2.939846 3.708843 3.720518 2.476401 3.436143 11 H 4.000708 4.782016 4.720318 3.368840 4.261134 12 C 2.563340 3.377084 3.207621 2.833726 3.886672 13 H 3.485218 4.301697 3.954193 3.865684 4.939841 14 C 1.545024 2.168110 2.174926 2.598500 3.488806 15 H 2.180647 2.768492 2.296591 3.430132 4.303527 16 H 2.177323 2.278820 2.962941 3.229246 3.945494 6 7 8 9 10 6 H 0.000000 7 C 2.163743 0.000000 8 H 2.489136 1.106710 0.000000 9 H 3.086474 1.108735 1.771546 0.000000 10 C 2.750038 1.500374 2.166498 2.142034 0.000000 11 H 3.454441 2.213524 2.414227 2.830275 1.082386 12 C 3.109649 2.457041 3.362393 2.904945 1.338387 13 H 3.988396 3.469005 4.274228 3.909069 2.129705 14 C 3.110372 2.867321 3.942469 3.071276 2.477999 15 H 3.723902 3.897170 4.935142 4.175042 3.351410 16 H 3.971917 3.242652 4.344599 3.054437 2.964762 11 12 13 14 15 11 H 0.000000 12 C 2.132420 0.000000 13 H 2.515191 1.085702 0.000000 14 C 3.484832 1.501626 2.204962 0.000000 15 H 4.261227 2.152712 2.402778 1.106321 0.000000 16 H 3.929709 2.119291 2.719703 1.111805 1.766136 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 -1.080011 -0.985264 -0.015116 2 1 0 -1.423206 -1.548573 0.872731 3 1 0 -1.703519 -1.346192 -0.852446 4 6 0 0.390538 -1.330796 -0.311055 5 1 0 0.607904 -2.357975 0.018564 6 1 0 0.557503 -1.320745 -1.404191 7 6 0 1.372176 -0.346008 0.347375 8 1 0 2.415455 -0.615046 0.094408 9 1 0 1.295134 -0.411228 1.451505 10 6 0 1.040977 1.048874 -0.095045 11 1 0 1.871419 1.694864 -0.349253 12 6 0 -0.238516 1.429619 -0.191026 13 1 0 -0.530709 2.416775 -0.535836 14 6 0 -1.359133 0.516669 0.215941 15 1 0 -2.295126 0.802952 -0.299717 16 1 0 -1.551045 0.686600 1.297793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6542930 4.5607851 2.5742358 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 146.4620318395 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999170 -0.001024 0.000038 0.040722 Ang= -4.67 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) = -0.204957435258E-02 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 0.000426942 0.001312373 0.000687312 2 1 0.000622516 0.000139410 0.000429722 3 1 -0.000465364 -0.000171961 -0.000981816 4 6 -0.001423300 0.001304132 0.000998072 5 1 0.000791755 -0.001821608 0.001036663 6 1 -0.000147746 0.000277061 -0.001140619 7 6 0.000524582 -0.000098819 -0.000531410 8 1 -0.000906101 -0.000064308 -0.000103087 9 1 0.000174661 -0.000260976 0.000368668 10 6 -0.001621306 -0.000737134 -0.000632377 11 1 0.000576121 0.000808005 -0.000053154 12 6 0.000692953 -0.000479390 0.001044883 13 1 -0.000233050 0.000108627 0.000159822 14 6 0.000996904 0.000147081 -0.000807957 15 1 0.000143573 -0.000213842 -0.000591611 16 1 -0.000153141 -0.000248651 0.000116888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821608 RMS 0.000730225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002198527 RMS 0.000424146 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 11 12 DE= -2.00D-04 DEPred=-2.15D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 2.8603D-01 3.3157D+00 Trust test= 9.27D-01 RLast= 1.11D+00 DXMaxT set to 2.86D-01 ITU= 1 1 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.53863 0.00002 0.00928 0.01344 0.01504 Eigenvalues --- 0.01944 0.02877 0.03122 0.03662 0.04454 Eigenvalues --- 0.04872 0.05064 0.05450 0.05984 0.07696 Eigenvalues --- 0.08379 0.08824 0.09058 0.09859 0.10046 Eigenvalues --- 0.11780 0.12493 0.15957 0.16125 0.19780 Eigenvalues --- 0.20075 0.21930 0.27010 0.28094 0.30520 Eigenvalues --- 0.31053 0.32097 0.32426 0.32588 0.32673 Eigenvalues --- 0.32710 0.32941 0.34515 0.35269 0.36813 Eigenvalues --- 0.56346 0.68939 RFO step: Lambda=-5.38650678D-01 EMin=-5.38626596D-01 I= 1 Eig= -5.39D-01 Dot1= 2.16D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.16D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.42D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.286) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07725287 RMS(Int)= 0.00934576 Iteration 2 RMS(Cart)= 0.01517371 RMS(Int)= 0.00071754 Iteration 3 RMS(Cart)= 0.00006953 RMS(Int)= 0.00071561 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00071561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09015 0.00017 0.00000 -0.03776 -0.03776 2.05239 R2 2.08740 0.00103 0.00000 0.09154 0.09154 2.17894 R3 2.90888 -0.00125 0.00000 -0.25649 -0.25569 2.65320 R4 2.91967 -0.00109 0.00000 -0.26392 -0.26284 2.65683 R5 2.07955 0.00220 0.00000 0.22453 0.22453 2.30408 R6 2.08977 0.00112 0.00000 0.07893 0.07893 2.16870 R7 2.90732 -0.00052 0.00000 -0.15484 -0.15483 2.75249 R8 2.09138 -0.00086 0.00000 -0.10022 -0.10022 1.99116 R9 2.09521 0.00038 0.00000 0.03609 0.03609 2.13129 R10 2.83530 0.00033 0.00000 0.06832 0.06705 2.90234 R11 2.04541 0.00098 0.00000 0.12743 0.12743 2.17284 R12 2.52919 -0.00091 0.00000 -0.05434 -0.05527 2.47391 R13 2.05168 0.00016 0.00000 0.02791 0.02791 2.07959 R14 2.83766 -0.00083 0.00000 -0.11056 -0.11020 2.72747 R15 2.09064 0.00015 0.00000 0.01945 0.01945 2.11009 R16 2.10101 0.00012 0.00000 0.02317 0.02317 2.12417 A1 1.84100 0.00030 0.00000 0.05022 0.05026 1.89126 A2 1.91392 -0.00031 0.00000 -0.05713 -0.05755 1.85637 A3 1.89546 0.00008 0.00000 -0.00827 -0.00784 1.88762 A4 1.89670 -0.00010 0.00000 -0.00491 -0.00471 1.89199 A5 1.90607 -0.00017 0.00000 -0.04373 -0.04430 1.86177 A6 2.00375 0.00020 0.00000 0.06332 0.06551 2.06926 A7 1.91839 0.00007 0.00000 0.00100 0.00104 1.91943 A8 1.90947 -0.00026 0.00000 -0.05468 -0.05484 1.85463 A9 1.96447 -0.00011 0.00000 0.01796 0.01835 1.98282 A10 1.84912 0.00019 0.00000 0.04749 0.04760 1.89672 A11 1.92118 0.00006 0.00000 -0.01088 -0.01112 1.91006 A12 1.89747 0.00007 0.00000 0.00037 0.00026 1.89773 A13 1.92629 -0.00007 0.00000 -0.01868 -0.01813 1.90816 A14 1.92219 -0.00018 0.00000 -0.03295 -0.03227 1.88991 A15 1.90504 0.00007 0.00000 -0.00591 -0.00796 1.89707 A16 1.85337 0.00006 0.00000 0.00622 0.00493 1.85831 A17 1.94625 0.00002 0.00000 0.01822 0.01875 1.96501 A18 1.91028 0.00009 0.00000 0.03315 0.03346 1.94374 A19 2.04289 0.00005 0.00000 0.01954 0.02080 2.06368 A20 2.09054 -0.00016 0.00000 -0.04065 -0.04343 2.04711 A21 2.14939 0.00012 0.00000 0.02173 0.02299 2.17238 A22 2.13971 0.00020 0.00000 0.04161 0.04210 2.18182 A23 2.11886 -0.00005 0.00000 -0.02532 -0.02650 2.09237 A24 2.02419 -0.00014 0.00000 -0.01570 -0.01523 2.00897 A25 1.99947 0.00034 0.00000 0.03858 0.04035 2.03982 A26 1.91208 -0.00024 0.00000 -0.04593 -0.04637 1.86571 A27 1.90211 -0.00034 0.00000 -0.05383 -0.05526 1.84685 A28 1.92594 -0.00001 0.00000 -0.00234 -0.00247 1.92347 A29 1.87508 0.00003 0.00000 0.02988 0.03025 1.90533 A30 1.84207 0.00022 0.00000 0.03444 0.03297 1.87503 D1 0.51824 -0.00001 0.00000 -0.00374 -0.00339 0.51485 D2 2.54179 0.00011 0.00000 0.02269 0.02288 2.56467 D3 -1.62992 -0.00006 0.00000 -0.00304 -0.00275 -1.63268 D4 -1.48593 -0.00015 0.00000 -0.03008 -0.02972 -1.51565 D5 0.53762 -0.00003 0.00000 -0.00366 -0.00345 0.53417 D6 2.64909 -0.00019 0.00000 -0.02939 -0.02908 2.62001 D7 2.65744 0.00001 0.00000 -0.01345 -0.01380 2.64364 D8 -1.60220 0.00013 0.00000 0.01297 0.01247 -1.58972 D9 0.50927 -0.00004 0.00000 -0.01275 -0.01316 0.49611 D10 2.38385 -0.00033 0.00000 -0.02949 -0.02936 2.35449 D11 -1.72442 -0.00029 0.00000 -0.04055 -0.04076 -1.76517 D12 0.28301 -0.00035 0.00000 -0.05425 -0.05334 0.22967 D13 -1.90003 -0.00002 0.00000 0.00237 0.00245 -1.89758 D14 0.27489 0.00002 0.00000 -0.00868 -0.00895 0.26594 D15 2.28232 -0.00004 0.00000 -0.02239 -0.02153 2.26079 D16 0.23474 -0.00014 0.00000 0.00702 0.00679 0.24153 D17 2.40966 -0.00009 0.00000 -0.00404 -0.00460 2.40505 D18 -1.86610 -0.00016 0.00000 -0.01774 -0.01718 -1.88329 D19 -3.12097 0.00022 0.00000 0.03827 0.03866 -3.08231 D20 1.12141 0.00031 0.00000 0.06173 0.06153 1.18294 D21 -0.97617 0.00026 0.00000 0.04491 0.04509 -0.93108 D22 1.01561 0.00017 0.00000 0.03228 0.03260 1.04821 D23 -1.02519 0.00025 0.00000 0.05574 0.05547 -0.96972 D24 -3.12278 0.00020 0.00000 0.03893 0.03903 -3.08374 D25 -1.00265 -0.00013 0.00000 -0.01886 -0.01854 -1.02119 D26 -3.04345 -0.00005 0.00000 0.00459 0.00433 -3.03912 D27 1.14215 -0.00010 0.00000 -0.01222 -0.01211 1.13004 D28 -2.40259 -0.00018 0.00000 -0.04964 -0.04941 -2.45201 D29 0.71055 -0.00009 0.00000 -0.02576 -0.02593 0.68462 D30 -0.26977 -0.00021 0.00000 -0.06524 -0.06550 -0.33527 D31 2.84338 -0.00011 0.00000 -0.04135 -0.04202 2.80136 D32 1.77570 -0.00006 0.00000 -0.02596 -0.02516 1.75054 D33 -1.39434 0.00003 0.00000 -0.00207 -0.00167 -1.39602 D34 -3.10734 -0.00006 0.00000 -0.02232 -0.02144 -3.12878 D35 0.06653 -0.00025 0.00000 -0.04470 -0.04421 0.02232 D36 0.00399 0.00003 0.00000 0.00296 0.00352 0.00750 D37 -3.10533 -0.00015 0.00000 -0.01941 -0.01926 -3.12459 D38 -0.56632 0.00033 0.00000 0.05097 0.05111 -0.51521 D39 -2.73389 0.00041 0.00000 0.08493 0.08489 -2.64900 D40 1.54944 0.00014 0.00000 0.02887 0.02932 1.57876 D41 2.60552 0.00015 0.00000 0.02896 0.02946 2.63498 D42 0.43795 0.00022 0.00000 0.06293 0.06324 0.50119 D43 -1.56191 -0.00004 0.00000 0.00687 0.00766 -1.55424 Item Value Threshold Converged? Maximum Force 0.002199 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.269203 0.001800 NO RMS Displacement 0.089336 0.001200 NO Predicted change in Energy=-9.896387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683942 -1.140949 -0.011043 2 1 0 -0.828367 -1.751346 0.875592 3 1 0 -1.203452 -1.661617 -0.899035 4 6 0 0.698343 -1.120405 -0.256226 5 1 0 1.207790 -2.153219 0.144232 6 1 0 0.821831 -1.067621 -1.395967 7 6 0 1.379872 0.019727 0.341413 8 1 0 2.397344 0.000259 0.068274 9 1 0 1.347473 -0.096663 1.462755 10 6 0 0.672911 1.306919 -0.108244 11 1 0 1.320114 2.222363 -0.363528 12 6 0 -0.634034 1.280516 -0.179224 13 1 0 -1.266258 2.123654 -0.496158 14 6 0 -1.349947 0.081528 0.185534 15 1 0 -2.312536 0.020838 -0.377108 16 1 0 -1.601726 0.120662 1.280338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086077 0.000000 3 H 1.153047 1.816051 0.000000 4 C 1.404011 2.002483 2.079167 0.000000 5 H 2.151151 2.200528 2.672858 1.219266 0.000000 6 H 2.047131 2.889743 2.168305 1.147626 1.923461 7 C 2.393892 2.880688 3.322528 1.456556 2.188650 8 H 3.286786 3.758336 4.082064 2.061017 2.461356 9 H 2.718319 2.795893 3.812395 2.103405 2.446924 10 C 2.800456 3.546090 3.599763 2.431963 3.510327 11 H 3.930948 4.684203 4.662667 3.401796 4.406377 12 C 2.427811 3.215990 3.081966 2.746921 3.909920 13 H 3.351427 4.133893 3.807169 3.800150 4.982234 14 C 1.405936 2.026735 2.058229 2.415634 3.396737 15 H 2.033733 2.629192 2.081617 3.222179 4.170253 16 H 2.025254 2.065507 2.843380 3.031764 3.788754 6 7 8 9 10 6 H 0.000000 7 C 2.124199 0.000000 8 H 2.401377 1.053675 0.000000 9 H 3.064531 1.127832 1.748199 0.000000 10 C 2.705336 1.535854 2.170757 2.212038 0.000000 11 H 3.483994 2.313465 2.506915 2.951938 1.149817 12 C 3.018899 2.432379 3.299933 2.918747 1.309137 13 H 3.918419 3.482820 4.271928 3.949523 2.139606 14 C 2.922039 2.734965 3.750006 2.989836 2.383243 15 H 3.470889 3.761668 4.730936 4.098117 3.261776 16 H 3.801086 3.127571 4.180449 2.962817 2.917078 11 12 13 14 15 11 H 0.000000 12 C 2.177094 0.000000 13 H 2.591651 1.100471 0.000000 14 C 3.466103 1.443313 2.154527 0.000000 15 H 4.247710 2.107917 2.351745 1.116613 0.000000 16 H 3.956842 2.100479 2.698231 1.124064 1.806195 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 0.572477 -1.211965 -0.023374 2 1 0 1.027252 -1.664502 0.852956 3 1 0 0.692160 -1.938409 -0.910770 4 6 0 1.312583 -0.050919 -0.298076 5 1 0 2.466206 -0.195748 0.069058 6 1 0 1.302942 0.073960 -1.438847 7 6 0 0.758092 1.151491 0.308805 8 1 0 1.328905 1.986385 0.013243 9 1 0 0.870522 1.067156 1.427846 10 6 0 -0.718032 1.272307 -0.097776 11 1 0 -1.129876 2.316393 -0.347472 12 6 0 -1.421021 0.168771 -0.140854 13 1 0 -2.482137 0.106891 -0.425882 14 6 0 -0.807841 -1.088786 0.213706 15 1 0 -1.306488 -1.927604 -0.329029 16 1 0 -0.947026 -1.269918 1.314314 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0213455 4.8988559 2.7792598 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 149.3278748995 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.804003 -0.005757 -0.011700 -0.594482 Ang= -72.97 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) = 0.526508391868E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0025 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 -0.054454574 -0.108402570 -0.015943765 2 1 -0.011622821 -0.020386784 0.014444575 3 1 0.003775928 -0.004077434 0.011024980 4 6 0.095332843 -0.072098851 -0.049865689 5 1 -0.014686982 0.035262702 -0.019268513 6 1 0.009372773 -0.006532831 0.010190504 7 6 0.007739644 0.050215380 0.027740097 8 1 0.029117368 0.007007750 -0.004507584 9 1 0.000910436 0.008896814 -0.004739356 10 6 0.063711777 0.017385522 0.004439463 11 1 -0.016270857 -0.027118654 0.007611182 12 6 -0.018642090 0.046629612 -0.014584931 13 1 0.005876113 -0.000621274 0.000891272 14 6 -0.084360579 0.056793146 0.027504693 15 1 -0.008262174 0.007301352 0.003276276 16 1 -0.007536806 0.009746120 0.001786797 ------------------------------------------------------------------- Cartesian Forces: Max 0.108402570 RMS 0.034966231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133182555 RMS 0.024575460 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 12 ITU= 0 1 1 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97812. Iteration 1 RMS(Cart)= 0.07854919 RMS(Int)= 0.00831378 Iteration 2 RMS(Cart)= 0.01067163 RMS(Int)= 0.00004794 Iteration 3 RMS(Cart)= 0.00005682 RMS(Int)= 0.00001532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05239 0.02480 0.03694 0.00000 0.03694 2.08933 R2 2.17894 -0.00835 -0.08954 0.00000 -0.08954 2.08940 R3 2.65320 0.12694 0.25009 0.00000 0.25008 2.90327 R4 2.65683 0.13318 0.25709 0.00000 0.25707 2.91390 R5 2.30408 -0.04234 -0.21961 0.00000 -0.21961 2.08446 R6 2.16870 -0.00941 -0.07720 0.00000 -0.07720 2.09150 R7 2.75249 0.07370 0.15144 0.00000 0.15144 2.90394 R8 1.99116 0.02916 0.09803 0.00000 0.09803 2.08918 R9 2.13129 -0.00566 -0.03530 0.00000 -0.03530 2.09599 R10 2.90234 -0.00603 -0.06558 0.00000 -0.06555 2.83679 R11 2.17284 -0.03244 -0.12464 0.00000 -0.12464 2.04820 R12 2.47391 0.05203 0.05406 0.00000 0.05408 2.52800 R13 2.07959 -0.00411 -0.02730 0.00000 -0.02730 2.05229 R14 2.72747 0.05775 0.10778 0.00000 0.10778 2.83525 R15 2.11009 0.00507 -0.01902 0.00000 -0.01902 2.09107 R16 2.12417 0.00377 -0.02266 0.00000 -0.02266 2.10151 A1 1.89126 -0.00931 -0.04916 0.00000 -0.04916 1.84210 A2 1.85637 0.01504 0.05629 0.00000 0.05630 1.91267 A3 1.88762 0.00452 0.00767 0.00000 0.00766 1.89528 A4 1.89199 0.00299 0.00461 0.00000 0.00460 1.89659 A5 1.86177 0.01414 0.04333 0.00000 0.04334 1.90511 A6 2.06926 -0.02722 -0.06408 0.00000 -0.06412 2.00513 A7 1.91943 0.00021 -0.00101 0.00000 -0.00102 1.91841 A8 1.85463 0.00594 0.05364 0.00000 0.05364 1.90828 A9 1.98282 0.00167 -0.01795 0.00000 -0.01796 1.96487 A10 1.89672 -0.00446 -0.04656 0.00000 -0.04656 1.85016 A11 1.91006 0.00174 0.01088 0.00000 0.01089 1.92094 A12 1.89773 -0.00545 -0.00025 0.00000 -0.00025 1.89748 A13 1.90816 0.00059 0.01773 0.00000 0.01772 1.92588 A14 1.88991 0.00664 0.03157 0.00000 0.03155 1.92147 A15 1.89707 0.00669 0.00779 0.00000 0.00783 1.90491 A16 1.85831 -0.00049 -0.00483 0.00000 -0.00480 1.85351 A17 1.96501 -0.00532 -0.01834 0.00000 -0.01836 1.94665 A18 1.94374 -0.00774 -0.03273 0.00000 -0.03273 1.91100 A19 2.06368 -0.01433 -0.02034 0.00000 -0.02037 2.04332 A20 2.04711 0.02339 0.04248 0.00000 0.04254 2.08965 A21 2.17238 -0.00906 -0.02249 0.00000 -0.02252 2.14986 A22 2.18182 -0.01037 -0.04118 0.00000 -0.04119 2.14062 A23 2.09237 0.01177 0.02592 0.00000 0.02594 2.11831 A24 2.00897 -0.00142 0.01489 0.00000 0.01488 2.02385 A25 2.03982 -0.01449 -0.03946 0.00000 -0.03950 2.00032 A26 1.86571 0.01110 0.04535 0.00000 0.04536 1.91107 A27 1.84685 0.01248 0.05405 0.00000 0.05409 1.90093 A28 1.92347 0.00315 0.00242 0.00000 0.00242 1.92589 A29 1.90533 -0.00506 -0.02959 0.00000 -0.02960 1.87573 A30 1.87503 -0.00652 -0.03224 0.00000 -0.03221 1.84282 D1 0.51485 -0.00070 0.00332 0.00000 0.00331 0.51816 D2 2.56467 -0.00253 -0.02238 0.00000 -0.02238 2.54229 D3 -1.63268 -0.00433 0.00269 0.00000 0.00269 -1.62999 D4 -1.51565 0.00089 0.02907 0.00000 0.02906 -1.48658 D5 0.53417 -0.00095 0.00337 0.00000 0.00337 0.53754 D6 2.62001 -0.00275 0.02845 0.00000 0.02844 2.64845 D7 2.64364 -0.00095 0.01350 0.00000 0.01350 2.65714 D8 -1.58972 -0.00279 -0.01220 0.00000 -0.01219 -1.60191 D9 0.49611 -0.00459 0.01287 0.00000 0.01288 0.50899 D10 2.35449 -0.00341 0.02872 0.00000 0.02872 2.38320 D11 -1.76517 -0.00044 0.03986 0.00000 0.03987 -1.72530 D12 0.22967 0.00288 0.05217 0.00000 0.05215 0.28182 D13 -1.89758 -0.00472 -0.00239 0.00000 -0.00240 -1.89998 D14 0.26594 -0.00175 0.00875 0.00000 0.00876 0.27470 D15 2.26079 0.00157 0.02106 0.00000 0.02104 2.28183 D16 0.24153 -0.00802 -0.00664 0.00000 -0.00664 0.23489 D17 2.40505 -0.00504 0.00450 0.00000 0.00451 2.40957 D18 -1.88329 -0.00172 0.01681 0.00000 0.01680 -1.86649 D19 -3.08231 0.00130 -0.03781 0.00000 -0.03782 -3.12013 D20 1.18294 -0.00207 -0.06018 0.00000 -0.06018 1.12276 D21 -0.93108 -0.00061 -0.04410 0.00000 -0.04410 -0.97519 D22 1.04821 -0.00147 -0.03189 0.00000 -0.03189 1.01632 D23 -0.96972 -0.00484 -0.05426 0.00000 -0.05425 -1.02397 D24 -3.08374 -0.00338 -0.03818 0.00000 -0.03818 -3.12192 D25 -1.02119 0.00610 0.01814 0.00000 0.01813 -1.00306 D26 -3.03912 0.00273 -0.00423 0.00000 -0.00423 -3.04335 D27 1.13004 0.00419 0.01185 0.00000 0.01184 1.14188 D28 -2.45201 0.00469 0.04833 0.00000 0.04833 -2.40368 D29 0.68462 0.00493 0.02536 0.00000 0.02537 0.70998 D30 -0.33527 0.00661 0.06407 0.00000 0.06407 -0.27119 D31 2.80136 0.00685 0.04110 0.00000 0.04111 2.84247 D32 1.75054 -0.00308 0.02461 0.00000 0.02459 1.77513 D33 -1.39602 -0.00284 0.00164 0.00000 0.00163 -1.39439 D34 -3.12878 0.00185 0.02097 0.00000 0.02095 -3.10783 D35 0.02232 0.00519 0.04324 0.00000 0.04324 0.06555 D36 0.00750 0.00210 -0.00344 0.00000 -0.00345 0.00405 D37 -3.12459 0.00544 0.01884 0.00000 0.01883 -3.10575 D38 -0.51521 0.00000 -0.04999 0.00000 -0.05000 -0.56521 D39 -2.64900 -0.00669 -0.08303 0.00000 -0.08303 -2.73203 D40 1.57876 0.00243 -0.02868 0.00000 -0.02869 1.55007 D41 2.63498 0.00307 -0.02881 0.00000 -0.02882 2.60615 D42 0.50119 -0.00361 -0.06185 0.00000 -0.06186 0.43933 D43 -1.55424 0.00550 -0.00750 0.00000 -0.00751 -1.56176 Item Value Threshold Converged? Maximum Force 0.133183 0.000450 NO RMS Force 0.024575 0.000300 NO Maximum Displacement 0.263487 0.001800 NO RMS Displacement 0.087412 0.001200 NO Predicted change in Energy=-4.090173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746588 -1.252399 -0.016892 2 1 0 -0.916644 -1.890778 0.869651 3 1 0 -1.239435 -1.775112 -0.857348 4 6 0 0.759499 -1.165097 -0.307470 5 1 0 1.260359 -2.090370 0.023787 6 1 0 0.918923 -1.106517 -1.401133 7 6 0 1.417995 0.056225 0.352979 8 1 0 2.494094 0.095097 0.102502 9 1 0 1.360278 -0.030386 1.457238 10 6 0 0.703864 1.300154 -0.089912 11 1 0 1.316912 2.157885 -0.341356 12 6 0 -0.630219 1.299539 -0.188988 13 1 0 -1.192533 2.162378 -0.533606 14 6 0 -1.442721 0.104101 0.213270 15 1 0 -2.419806 0.110593 -0.306063 16 1 0 -1.678562 0.209333 1.294942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105624 0.000000 3 H 1.105665 1.760710 0.000000 4 C 1.536345 2.172944 2.161070 0.000000 5 H 2.175244 2.344071 2.669224 1.103051 0.000000 6 H 2.170560 3.023381 2.324055 1.106773 1.764920 7 C 2.556310 3.083555 3.446828 1.536697 2.177403 8 H 3.511697 4.020616 4.284651 2.182884 2.510888 9 H 2.846973 2.998448 3.893570 2.182360 2.511633 10 C 2.936778 3.705246 3.717880 2.475457 3.437770 11 H 3.999168 4.779852 4.719070 3.369579 4.264293 12 C 2.560380 3.373555 3.204891 2.831923 3.887292 13 H 3.482321 4.298059 3.951055 3.864409 4.940975 14 C 1.541969 2.164979 2.172324 2.594573 3.486868 15 H 2.177390 2.765372 2.291959 3.425693 4.300774 16 H 2.173969 2.274171 2.960271 3.225046 3.942299 6 7 8 9 10 6 H 0.000000 7 C 2.162857 0.000000 8 H 2.487158 1.105549 0.000000 9 H 3.085958 1.109153 1.771043 0.000000 10 C 2.749112 1.501164 2.166589 2.143568 0.000000 11 H 3.455118 2.215692 2.416167 2.832904 1.083861 12 C 3.107771 2.456571 3.361098 2.905312 1.337757 13 H 3.987044 3.469405 4.274284 3.910053 2.129934 14 C 3.106325 2.864526 3.938384 3.069584 2.475942 15 H 3.718554 3.894356 4.930880 4.173504 3.349491 16 H 3.968275 3.240278 4.341200 3.052597 2.963724 11 12 13 14 15 11 H 0.000000 12 C 2.133377 0.000000 13 H 2.516803 1.086025 0.000000 14 C 3.484425 1.500347 2.203842 0.000000 15 H 4.260952 2.151724 2.401623 1.106546 0.000000 16 H 3.930291 2.118872 2.719227 1.112073 1.767034 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 -1.075291 -0.986470 -0.015315 2 1 0 -1.415931 -1.550826 0.872306 3 1 0 -1.698555 -1.348489 -0.853754 4 6 0 0.393091 -1.328406 -0.310763 5 1 0 0.613084 -2.357547 0.019682 6 1 0 0.558967 -1.317183 -1.404978 7 6 0 1.372119 -0.343073 0.346549 8 1 0 2.414492 -0.609930 0.092613 9 1 0 1.295913 -0.409933 1.451059 10 6 0 1.037255 1.052022 -0.095121 11 1 0 1.866914 1.701516 -0.349244 12 6 0 -0.242920 1.428527 -0.189946 13 1 0 -0.539551 2.415151 -0.533504 14 6 0 -1.358855 0.511460 0.215912 15 1 0 -2.295966 0.793911 -0.300312 16 1 0 -1.551768 0.678969 1.298239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6598564 4.5697086 2.5784449 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 146.5201356471 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000243 -0.000127 -0.001408 Ang= -0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.804842 0.005620 0.011461 0.593352 Ang= 72.81 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) = -0.207294507476E-02 A.U. after 8 cycles NFock= 7 Conv=0.34D-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 -0.000468262 -0.000469765 0.000304864 2 1 0.000377459 -0.000259855 0.000667433 3 1 -0.000350097 -0.000217527 -0.000669634 4 6 0.000207562 -0.000178092 0.000100873 5 1 0.000343419 -0.000865245 0.000545926 6 1 0.000038646 0.000115660 -0.000821067 7 6 0.000473703 0.000849297 -0.000036370 8 1 -0.000307547 0.000104996 -0.000175135 9 1 0.000180972 -0.000061751 0.000231080 10 6 -0.000232557 -0.000387704 -0.000504652 11 1 0.000177589 0.000147342 0.000137093 12 6 0.000336947 0.000390048 0.000714633 13 1 -0.000098493 0.000079164 0.000181351 14 6 -0.000398624 0.000867120 -0.000298008 15 1 0.000008130 -0.000062594 -0.000489818 16 1 -0.000288848 -0.000051092 0.000111431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867120 RMS 0.000398352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001045676 RMS 0.000277594 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 Update second derivatives using D2CorX and points 13 12 14 ITU= 0 0 1 1 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00901 0.01335 0.01476 0.01934 Eigenvalues --- 0.02874 0.03088 0.03641 0.04454 0.04842 Eigenvalues --- 0.04925 0.05453 0.05985 0.07682 0.08380 Eigenvalues --- 0.08832 0.09005 0.09821 0.09945 0.11779 Eigenvalues --- 0.12497 0.15958 0.16055 0.19621 0.20076 Eigenvalues --- 0.21931 0.26570 0.27710 0.29423 0.30976 Eigenvalues --- 0.31127 0.32114 0.32492 0.32604 0.32705 Eigenvalues --- 0.32767 0.33403 0.34941 0.35402 0.37210 Eigenvalues --- 0.56434 0.73292 RFO step: Lambda=-1.78234225D-04 EMin= 2.16631098D-05 Quartic linear search produced a step of -0.01244. Iteration 1 RMS(Cart)= 0.07443647 RMS(Int)= 0.00322491 Iteration 2 RMS(Cart)= 0.00389137 RMS(Int)= 0.00087810 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00087809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08933 0.00063 0.00001 -0.00087 -0.00085 2.08847 R2 2.08940 0.00077 -0.00002 0.00068 0.00065 2.09005 R3 2.90327 0.00081 0.00007 -0.00467 -0.00544 2.89783 R4 2.91390 0.00104 0.00007 0.00275 0.00213 2.91603 R5 2.08446 0.00105 -0.00006 0.00083 0.00077 2.08524 R6 2.09150 0.00082 -0.00002 -0.00010 -0.00012 2.09137 R7 2.90394 0.00079 0.00004 -0.00196 -0.00182 2.90212 R8 2.08918 -0.00026 0.00003 -0.00133 -0.00130 2.08788 R9 2.09599 0.00023 -0.00001 -0.00169 -0.00170 2.09430 R10 2.83679 0.00001 -0.00002 0.00067 0.00119 2.83798 R11 2.04820 0.00019 -0.00003 0.00080 0.00076 2.04896 R12 2.52800 0.00005 0.00001 -0.00151 -0.00074 2.52725 R13 2.05229 0.00006 -0.00001 0.00109 0.00109 2.05338 R14 2.83525 0.00026 0.00003 0.00123 0.00153 2.83677 R15 2.09107 0.00022 -0.00001 0.00221 0.00221 2.09328 R16 2.10151 0.00016 -0.00001 0.00190 0.00190 2.10341 A1 1.84210 0.00012 -0.00001 -0.00311 -0.00379 1.83831 A2 1.91267 -0.00005 0.00002 0.00065 0.00175 1.91442 A3 1.89528 0.00015 0.00000 0.00216 0.00346 1.89873 A4 1.89659 -0.00006 0.00000 0.00332 0.00488 1.90147 A5 1.90511 0.00007 0.00001 0.00669 0.00804 1.91315 A6 2.00513 -0.00021 -0.00002 -0.00924 -0.01359 1.99155 A7 1.91841 0.00006 0.00000 0.00539 0.00673 1.92514 A8 1.90828 -0.00014 0.00001 0.00464 0.00531 1.91359 A9 1.96487 -0.00005 0.00000 -0.01896 -0.02228 1.94259 A10 1.85016 0.00009 -0.00001 -0.00090 -0.00147 1.84869 A11 1.92094 0.00008 0.00000 0.00771 0.00877 1.92971 A12 1.89748 -0.00003 0.00000 0.00319 0.00414 1.90162 A13 1.92588 -0.00002 0.00001 0.00918 0.00969 1.93557 A14 1.92147 -0.00005 0.00001 0.00129 0.00141 1.92288 A15 1.90491 0.00017 0.00000 -0.01423 -0.01541 1.88950 A16 1.85351 0.00004 0.00000 0.00012 -0.00006 1.85345 A17 1.94665 -0.00008 0.00000 0.00403 0.00472 1.95137 A18 1.91100 -0.00006 -0.00001 0.00011 0.00013 1.91113 A19 2.04332 -0.00019 -0.00001 -0.00017 0.00022 2.04354 A20 2.08965 0.00018 0.00001 0.00151 0.00063 2.09027 A21 2.14986 0.00001 -0.00001 -0.00170 -0.00132 2.14855 A22 2.14062 0.00002 -0.00001 -0.00487 -0.00434 2.13628 A23 2.11831 0.00011 0.00001 0.01020 0.00916 2.12747 A24 2.02385 -0.00013 0.00000 -0.00540 -0.00488 2.01897 A25 2.00032 0.00012 -0.00001 0.00941 0.00631 2.00663 A26 1.91107 -0.00005 0.00001 0.00581 0.00709 1.91816 A27 1.90093 -0.00013 0.00001 -0.00283 -0.00235 1.89859 A28 1.92589 0.00003 0.00000 -0.00368 -0.00296 1.92293 A29 1.87573 -0.00006 -0.00001 -0.00710 -0.00596 1.86977 A30 1.84282 0.00008 -0.00001 -0.00288 -0.00329 1.83953 D1 0.51816 -0.00002 0.00000 0.16717 0.16735 0.68551 D2 2.54229 0.00004 -0.00001 0.17180 0.17252 2.71481 D3 -1.62999 -0.00013 0.00000 0.16659 0.16682 -1.46317 D4 -1.48658 -0.00011 0.00001 0.16870 0.16823 -1.31836 D5 0.53754 -0.00004 0.00000 0.17334 0.17340 0.71094 D6 2.64845 -0.00021 0.00001 0.16813 0.16770 2.81615 D7 2.65714 -0.00001 0.00000 0.16388 0.16354 2.82068 D8 -1.60191 0.00005 0.00000 0.16852 0.16870 -1.43321 D9 0.50899 -0.00012 0.00000 0.16330 0.16301 0.67200 D10 2.38320 -0.00037 0.00001 -0.16498 -0.16522 2.21798 D11 -1.72530 -0.00027 0.00001 -0.15820 -0.15866 -1.88396 D12 0.28182 -0.00028 0.00001 -0.16004 -0.16003 0.12179 D13 -1.89998 -0.00011 0.00000 -0.16397 -0.16356 -2.06354 D14 0.27470 -0.00001 0.00000 -0.15719 -0.15699 0.11771 D15 2.28183 -0.00002 0.00001 -0.15903 -0.15837 2.12346 D16 0.23489 -0.00028 0.00000 -0.16100 -0.16065 0.07424 D17 2.40957 -0.00018 0.00000 -0.15422 -0.15408 2.25549 D18 -1.86649 -0.00019 0.00000 -0.15606 -0.15546 -2.02195 D19 -3.12013 0.00023 -0.00001 -0.07799 -0.07758 3.08547 D20 1.12276 0.00023 -0.00002 -0.08441 -0.08422 1.03854 D21 -0.97519 0.00023 -0.00001 -0.07643 -0.07570 -1.05089 D22 1.01632 0.00014 -0.00001 -0.07724 -0.07690 0.93942 D23 -1.02397 0.00014 -0.00002 -0.08366 -0.08354 -1.10752 D24 -3.12192 0.00013 -0.00001 -0.07568 -0.07502 3.08624 D25 -1.00306 0.00000 0.00001 -0.08223 -0.08242 -1.08548 D26 -3.04335 0.00000 0.00000 -0.08865 -0.08906 -3.13241 D27 1.14188 0.00000 0.00000 -0.08067 -0.08054 1.06134 D28 -2.40368 -0.00012 0.00001 -0.00504 -0.00528 -2.40896 D29 0.70998 -0.00003 0.00001 -0.01924 -0.01971 0.69028 D30 -0.27119 -0.00009 0.00002 -0.00056 -0.00056 -0.27176 D31 2.84247 0.00000 0.00001 -0.01476 -0.01499 2.82748 D32 1.77513 -0.00013 0.00001 0.00208 0.00230 1.77743 D33 -1.39439 -0.00004 0.00000 -0.01212 -0.01213 -1.40652 D34 -3.10783 -0.00003 0.00001 0.01533 0.01572 -3.09211 D35 0.06555 -0.00017 0.00001 0.01834 0.01833 0.08388 D36 0.00405 0.00006 0.00000 0.00025 0.00041 0.00446 D37 -3.10575 -0.00008 0.00001 0.00326 0.00303 -3.10273 D38 -0.56521 0.00033 -0.00001 0.07225 0.07299 -0.49221 D39 -2.73203 0.00028 -0.00002 0.06030 0.06107 -2.67096 D40 1.55007 0.00020 -0.00001 0.06954 0.06973 1.61979 D41 2.60615 0.00020 -0.00001 0.07508 0.07546 2.68161 D42 0.43933 0.00014 -0.00002 0.06314 0.06353 0.50286 D43 -1.56176 0.00007 0.00000 0.07238 0.07219 -1.48957 Item Value Threshold Converged? Maximum Force 0.001046 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.268425 0.001800 NO RMS Displacement 0.074715 0.001200 NO Predicted change in Energy=-1.101628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732726 -1.257848 0.036638 2 1 0 -0.830636 -1.808839 0.989647 3 1 0 -1.253750 -1.879439 -0.715304 4 6 0 0.747896 -1.148659 -0.347230 5 1 0 1.274856 -2.089115 -0.111691 6 1 0 0.839481 -1.015315 -1.442050 7 6 0 1.421006 0.038033 0.357868 8 1 0 2.499682 0.076485 0.121870 9 1 0 1.349190 -0.079990 1.457477 10 6 0 0.713671 1.295663 -0.058589 11 1 0 1.330987 2.159142 -0.279850 12 6 0 -0.617380 1.296855 -0.188369 13 1 0 -1.168250 2.168828 -0.530281 14 6 0 -1.450539 0.101368 0.172362 15 1 0 -2.386055 0.094644 -0.420761 16 1 0 -1.772017 0.232831 1.229864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105172 0.000000 3 H 1.106009 1.758086 0.000000 4 C 1.533467 2.171369 2.162431 0.000000 5 H 2.177934 2.392613 2.608096 1.103460 0.000000 6 H 2.171906 3.054853 2.378337 1.106707 1.764215 7 C 2.533981 2.979928 3.461606 1.535733 2.183256 8 H 3.498024 3.924092 4.314482 2.188558 2.498915 9 H 2.782177 2.821245 3.838527 2.181874 2.550373 10 C 2.936248 3.622377 3.792531 2.461544 3.431396 11 H 4.004360 4.693518 4.814626 3.359476 4.251955 12 C 2.567185 3.328443 3.281992 2.805309 3.879592 13 H 3.500455 4.271534 4.053395 3.835472 4.926872 14 C 1.543095 2.168207 2.179512 2.581794 3.508088 15 H 2.184478 2.834048 2.294749 3.372367 4.273944 16 H 2.173945 2.261044 2.917869 3.278064 4.058897 6 7 8 9 10 6 H 0.000000 7 C 2.165045 0.000000 8 H 2.528664 1.104860 0.000000 9 H 3.088996 1.108254 1.769735 0.000000 10 C 2.696371 1.501796 2.169976 2.143539 0.000000 11 H 3.416060 2.216730 2.421712 2.834140 1.084265 12 C 3.006708 2.457239 3.361789 2.910654 1.337364 13 H 3.873123 3.468911 4.272813 3.917380 2.127566 14 C 3.016206 2.878227 3.950622 3.085918 2.482636 15 H 3.560776 3.886281 4.915812 4.184535 3.343937 16 H 3.939152 3.315678 4.415825 3.145091 2.994723 11 12 13 14 15 11 H 0.000000 12 C 2.132614 0.000000 13 H 2.511771 1.086600 0.000000 14 C 3.489386 1.501156 2.201769 0.000000 15 H 4.254222 2.151169 2.407755 1.107714 0.000000 16 H 3.952030 2.115825 2.685280 1.113077 1.766550 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 -1.079745 -0.977021 0.038978 2 1 0 -1.330849 -1.475639 0.992777 3 1 0 -1.766756 -1.414439 -0.709312 4 6 0 0.363948 -1.312090 -0.354723 5 1 0 0.589138 -2.367050 -0.122406 6 1 0 0.483996 -1.210135 -1.450166 7 6 0 1.363796 -0.380211 0.345551 8 1 0 2.403635 -0.663630 0.102400 9 1 0 1.267206 -0.473420 1.445647 10 6 0 1.059472 1.031501 -0.066578 11 1 0 1.904060 1.672910 -0.292178 12 6 0 -0.211902 1.428385 -0.187536 13 1 0 -0.480955 2.425240 -0.526046 14 6 0 -1.360343 0.533867 0.179058 15 1 0 -2.259383 0.806442 -0.407852 16 1 0 -1.621445 0.753135 1.238628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6837724 4.5695064 2.5890311 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 146.6201936425 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.001552 -0.000658 0.008242 Ang= -0.96 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) = -0.217440660191E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 -0.001762005 -0.000456716 -0.000325295 2 1 0.000594891 -0.000200355 0.000991825 3 1 -0.000452584 0.000313033 -0.000538596 4 6 0.001310618 -0.001580317 0.000131081 5 1 0.000061165 -0.000509656 0.000771490 6 1 -0.000022960 -0.000023894 -0.000951168 7 6 0.000715791 0.001732253 -0.000098775 8 1 -0.000449146 0.000107332 -0.000551006 9 1 0.000534538 -0.000227753 0.000718800 10 6 0.000769614 -0.000151702 -0.001112796 11 1 0.000102688 0.000066733 0.000423969 12 6 -0.000496769 0.000558603 0.001028255 13 1 -0.000231202 0.000092973 0.000399407 14 6 -0.001134111 0.000988594 -0.000066863 15 1 0.000928701 -0.000388961 -0.000544501 16 1 -0.000469227 -0.000320167 -0.000275827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762005 RMS 0.000709220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680029 RMS 0.000428721 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 14 15 DE= -1.01D-04 DEPred=-1.10D-04 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 7.57D-01 DXNew= 4.8105D-01 2.2702D+00 Trust test= 9.21D-01 RLast= 7.57D-01 DXMaxT set to 4.81D-01 ITU= 1 0 0 1 1 0 0 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00738 0.01220 0.01441 0.01897 Eigenvalues --- 0.02889 0.03086 0.03792 0.04473 0.04639 Eigenvalues --- 0.04875 0.05434 0.06042 0.07479 0.08180 Eigenvalues --- 0.08670 0.08916 0.09595 0.10061 0.11708 Eigenvalues --- 0.12446 0.15950 0.16038 0.19362 0.19709 Eigenvalues --- 0.21895 0.27276 0.27660 0.29437 0.31004 Eigenvalues --- 0.31128 0.32266 0.32489 0.32606 0.32705 Eigenvalues --- 0.32761 0.33337 0.34927 0.35341 0.36959 Eigenvalues --- 0.55526 0.70219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.89694085D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92535 0.07465 Iteration 1 RMS(Cart)= 0.11221748 RMS(Int)= 0.17773345 Iteration 2 RMS(Cart)= 0.10156413 RMS(Int)= 0.07947375 Iteration 3 RMS(Cart)= 0.07029216 RMS(Int)= 0.01336892 Iteration 4 RMS(Cart)= 0.00673044 RMS(Int)= 0.01128612 Iteration 5 RMS(Cart)= 0.00006853 RMS(Int)= 0.01128596 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.01128596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08847 0.00090 0.00006 0.00265 0.00271 2.09119 R2 2.09005 0.00040 -0.00005 0.00746 0.00741 2.09747 R3 2.89783 0.00168 0.00041 -0.00381 -0.01284 2.88500 R4 2.91603 0.00069 -0.00016 0.00829 -0.00241 2.91362 R5 2.08524 0.00063 -0.00006 0.01080 0.01074 2.09598 R6 2.09137 0.00094 0.00001 0.00954 0.00955 2.10092 R7 2.90212 0.00157 0.00014 0.00142 0.00453 2.90665 R8 2.08788 -0.00032 0.00010 -0.00955 -0.00945 2.07843 R9 2.09430 0.00070 0.00013 0.00286 0.00299 2.09729 R10 2.83798 0.00028 -0.00009 -0.00998 0.00021 2.83819 R11 2.04896 0.00003 -0.00006 0.01108 0.01102 2.05998 R12 2.52725 0.00117 0.00006 -0.01879 -0.01019 2.51706 R13 2.05338 0.00007 -0.00008 0.00978 0.00970 2.06308 R14 2.83677 0.00046 -0.00011 -0.00011 -0.00072 2.83605 R15 2.09328 -0.00049 -0.00016 -0.00025 -0.00041 2.09286 R16 2.10341 -0.00016 -0.00014 0.00372 0.00358 2.10699 A1 1.83831 0.00030 0.00028 -0.00805 -0.01589 1.82241 A2 1.91442 -0.00012 -0.00013 -0.02843 -0.01706 1.89735 A3 1.89873 -0.00002 -0.00026 0.01560 0.02732 1.92605 A4 1.90147 -0.00001 -0.00036 0.03034 0.05121 1.95268 A5 1.91315 -0.00013 -0.00060 0.02168 0.03967 1.95281 A6 1.99155 0.00000 0.00101 -0.02962 -0.08119 1.91036 A7 1.92514 0.00015 -0.00050 0.02528 0.03998 1.96512 A8 1.91359 -0.00037 -0.00040 -0.00128 0.00206 1.91565 A9 1.94259 -0.00003 0.00166 -0.07114 -0.10201 1.84057 A10 1.84869 0.00016 0.00011 0.01667 0.01101 1.85970 A11 1.92971 0.00014 -0.00065 0.02055 0.03214 1.96186 A12 1.90162 -0.00005 -0.00031 0.01434 0.02005 1.92167 A13 1.93557 -0.00012 -0.00072 0.02938 0.03179 1.96736 A14 1.92288 -0.00008 -0.00011 -0.00939 -0.00797 1.91490 A15 1.88950 0.00022 0.00115 0.00176 -0.00645 1.88305 A16 1.85345 0.00005 0.00000 -0.01147 -0.01255 1.84090 A17 1.95137 0.00000 -0.00035 0.00856 0.01563 1.96700 A18 1.91113 -0.00007 -0.00001 -0.01990 -0.02227 1.88886 A19 2.04354 -0.00016 -0.00002 0.00448 0.01085 2.05439 A20 2.09027 0.00005 -0.00005 0.01396 0.00119 2.09147 A21 2.14855 0.00012 0.00010 -0.01919 -0.01286 2.13569 A22 2.13628 0.00009 0.00032 -0.02680 -0.01488 2.12140 A23 2.12747 0.00024 -0.00068 0.06522 0.04088 2.16835 A24 2.01897 -0.00032 0.00036 -0.03748 -0.02553 1.99344 A25 2.00663 0.00021 -0.00047 0.01800 -0.02978 1.97685 A26 1.91816 -0.00031 -0.00053 0.03387 0.04870 1.96686 A27 1.89859 -0.00032 0.00018 -0.01183 -0.00108 1.89751 A28 1.92293 0.00011 0.00022 -0.03175 -0.01934 1.90358 A29 1.86977 0.00012 0.00044 -0.01734 0.00128 1.87105 A30 1.83953 0.00020 0.00025 0.00696 0.00100 1.84053 D1 0.68551 -0.00003 -0.01249 0.51677 0.50693 1.19244 D2 2.71481 0.00003 -0.01288 0.55094 0.54607 -3.02231 D3 -1.46317 -0.00030 -0.01245 0.52213 0.51032 -0.95285 D4 -1.31836 -0.00032 -0.01256 0.52506 0.50734 -0.81101 D5 0.71094 -0.00026 -0.01294 0.55923 0.54648 1.25742 D6 2.81615 -0.00059 -0.01252 0.53041 0.51073 -2.95630 D7 2.82068 -0.00015 -0.01221 0.49468 0.47672 -2.98579 D8 -1.43321 -0.00008 -0.01259 0.52885 0.51585 -0.91735 D9 0.67200 -0.00041 -0.01217 0.50003 0.48011 1.15211 D10 2.21798 -0.00043 0.01233 -0.68031 -0.66854 1.54944 D11 -1.88396 -0.00038 0.01184 -0.68134 -0.67829 -2.56225 D12 0.12179 -0.00049 0.01195 -0.66122 -0.65022 -0.52842 D13 -2.06354 -0.00015 0.01221 -0.66967 -0.64912 -2.71265 D14 0.11771 -0.00010 0.01172 -0.67069 -0.65887 -0.54116 D15 2.12346 -0.00021 0.01182 -0.65058 -0.63079 1.49267 D16 0.07424 -0.00027 0.01199 -0.63464 -0.61219 -0.53795 D17 2.25549 -0.00021 0.01150 -0.63566 -0.62194 1.63354 D18 -2.02195 -0.00032 0.01160 -0.61555 -0.59387 -2.61582 D19 3.08547 0.00055 0.00579 -0.15026 -0.13753 2.94794 D20 1.03854 0.00061 0.00629 -0.14825 -0.13642 0.90212 D21 -1.05089 0.00061 0.00565 -0.11956 -0.10117 -1.15206 D22 0.93942 0.00028 0.00574 -0.14741 -0.13884 0.80057 D23 -1.10752 0.00034 0.00624 -0.14540 -0.13773 -1.24525 D24 3.08624 0.00034 0.00560 -0.11671 -0.10248 2.98376 D25 -1.08548 0.00003 0.00615 -0.18756 -0.18434 -1.26981 D26 -3.13241 0.00009 0.00665 -0.18555 -0.18323 2.96755 D27 1.06134 0.00009 0.00601 -0.15686 -0.14797 0.91337 D28 -2.40896 -0.00030 0.00039 -0.11830 -0.12104 -2.53001 D29 0.69028 -0.00013 0.00147 -0.13793 -0.13885 0.55143 D30 -0.27176 -0.00031 0.00004 -0.07469 -0.07485 -0.34660 D31 2.82748 -0.00014 0.00112 -0.09431 -0.09265 2.73483 D32 1.77743 -0.00030 -0.00017 -0.09629 -0.09514 1.68229 D33 -1.40652 -0.00013 0.00091 -0.11592 -0.11294 -1.51946 D34 -3.09211 -0.00009 -0.00117 0.03949 0.03792 -3.05419 D35 0.08388 -0.00040 -0.00137 0.00575 0.00051 0.08439 D36 0.00446 0.00009 -0.00003 0.01930 0.01988 0.02434 D37 -3.10273 -0.00023 -0.00023 -0.01445 -0.01754 -3.12026 D38 -0.49221 0.00057 -0.00545 0.39961 0.39653 -0.09568 D39 -2.67096 0.00074 -0.00456 0.36625 0.36981 -2.30116 D40 1.61979 0.00039 -0.00520 0.38340 0.37756 1.99735 D41 2.68161 0.00027 -0.00563 0.36796 0.36149 3.04310 D42 0.50286 0.00043 -0.00474 0.33461 0.33476 0.83762 D43 -1.48957 0.00008 -0.00539 0.35175 0.34251 -1.14705 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 1.106304 0.001800 NO RMS Displacement 0.271597 0.001200 NO Predicted change in Energy=-5.036688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679815 -1.234978 0.218293 2 1 0 -0.526476 -1.411798 1.299867 3 1 0 -1.244471 -2.124863 -0.129873 4 6 0 0.684366 -1.126200 -0.458398 5 1 0 1.233753 -2.089681 -0.467085 6 1 0 0.553973 -0.826347 -1.520988 7 6 0 1.437773 -0.028625 0.312026 8 1 0 2.505279 0.017038 0.051189 9 1 0 1.407776 -0.246868 1.399780 10 6 0 0.726839 1.272833 0.074313 11 1 0 1.332855 2.176413 0.006522 12 6 0 -0.591715 1.282820 -0.114005 13 1 0 -1.125395 2.200534 -0.368697 14 6 0 -1.469412 0.070342 -0.005070 15 1 0 -2.132026 0.022566 -0.891190 16 1 0 -2.147885 0.231461 0.864918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106608 0.000000 3 H 1.109933 1.751609 0.000000 4 C 1.526675 2.153881 2.196741 0.000000 5 H 2.204995 2.584580 2.501308 1.109143 0.000000 6 H 2.171246 3.076906 2.618348 1.111760 1.780120 7 C 2.438904 2.597551 3.432772 1.538131 2.212825 8 H 3.426411 3.576634 4.322169 2.209614 2.514688 9 H 2.594284 2.260172 3.591813 2.179306 2.628960 10 C 2.878979 3.206248 3.933457 2.457833 3.443338 11 H 3.966520 4.243243 5.016193 3.397637 4.293447 12 C 2.541160 3.043725 3.469675 2.747794 3.851073 13 H 3.513666 4.023899 4.333622 3.788198 4.897061 14 C 1.541822 2.188316 2.210225 2.505191 3.490882 15 H 2.218397 3.071795 2.445160 3.072302 3.996238 16 H 2.173429 2.349137 2.712568 3.408234 4.312471 6 7 8 9 10 6 H 0.000000 7 C 2.185727 0.000000 8 H 2.643981 1.099859 0.000000 9 H 3.097687 1.109837 1.758652 0.000000 10 C 2.642238 1.501907 2.177247 2.128386 0.000000 11 H 3.457819 2.228572 2.457534 2.796260 1.090096 12 C 2.782227 2.453612 3.349756 2.937594 1.331972 13 H 3.648296 3.464443 4.257435 3.941351 2.118410 14 C 2.682563 2.926101 3.975446 3.217521 2.505156 15 H 2.886501 3.767468 4.732093 4.225084 3.266262 16 H 3.756533 3.637344 4.728643 3.627341 3.158092 11 12 13 14 15 11 H 0.000000 12 C 2.125325 0.000000 13 H 2.486839 1.091733 0.000000 14 C 3.505478 1.500774 2.188217 0.000000 15 H 4.177361 2.136543 2.455576 1.107496 0.000000 16 H 4.078631 2.117855 2.538611 1.114972 1.768560 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 -0.887456 -1.078498 0.248271 2 1 0 -0.736604 -1.266014 1.328393 3 1 0 -1.608732 -1.859884 -0.069766 4 6 0 0.454854 -1.218933 -0.465323 5 1 0 0.826810 -2.263828 -0.471652 6 1 0 0.348641 -0.914084 -1.529183 7 6 0 1.410262 -0.260929 0.266299 8 1 0 2.461419 -0.406331 -0.022866 9 1 0 1.373612 -0.457011 1.358062 10 6 0 0.931388 1.141941 0.024713 11 1 0 1.683896 1.924395 -0.074313 12 6 0 -0.369929 1.380554 -0.129511 13 1 0 -0.741945 2.374371 -0.386053 14 6 0 -1.442663 0.342140 0.023001 15 1 0 -2.128432 0.400249 -0.844693 16 1 0 -2.057401 0.630480 0.907378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7593042 4.6168816 2.6460372 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 147.1561899459 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998135 -0.001396 -0.009525 -0.060275 Ang= -7.00 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) = -0.557057170795E-03 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008698754 -0.005596722 -0.003446169 2 1 -0.002235665 0.000494631 0.001570886 3 1 0.000605281 0.004570973 -0.001765562 4 6 0.005683339 -0.004082758 -0.001406946 5 1 -0.002076938 0.003924243 0.001782459 6 1 0.002296039 -0.002257583 0.001136031 7 6 0.004601349 0.002852367 0.000748024 8 1 0.000289978 0.000382504 -0.003012405 9 1 0.002517892 -0.000990517 0.001424424 10 6 0.008132825 0.001447195 -0.003331810 11 1 -0.000251226 -0.002797629 0.001389749 12 6 -0.009098501 0.006969095 -0.001544852 13 1 0.000124339 -0.000230694 0.001863678 14 6 -0.003259174 0.000237254 0.006513916 15 1 0.002191826 -0.003602072 -0.000320155 16 1 -0.000822612 -0.001320287 -0.001601268 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098501 RMS 0.003498186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011758862 RMS 0.002282820 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 15 DE= 1.62D-03 DEPred=-5.04D-04 R=-3.21D+00 Trust test=-3.21D+00 RLast= 2.67D+00 DXMaxT set to 2.41D-01 ITU= -1 1 0 0 1 1 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58451. Iteration 1 RMS(Cart)= 0.10927521 RMS(Int)= 0.06300400 Iteration 2 RMS(Cart)= 0.05853230 RMS(Int)= 0.00373519 Iteration 3 RMS(Cart)= 0.00277346 RMS(Int)= 0.00277935 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00277935 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00277935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09119 0.00115 -0.00159 0.00000 -0.00159 2.08960 R2 2.09747 -0.00342 -0.00433 0.00000 -0.00433 2.09314 R3 2.88500 0.00787 0.00750 0.00000 0.00959 2.89459 R4 2.91362 -0.00094 0.00141 0.00000 0.00392 2.91754 R5 2.09598 -0.00445 -0.00628 0.00000 -0.00628 2.08970 R6 2.10092 -0.00196 -0.00558 0.00000 -0.00558 2.09534 R7 2.90665 0.00305 -0.00265 0.00000 -0.00341 2.90324 R8 2.07843 0.00101 0.00552 0.00000 0.00552 2.08396 R9 2.09729 0.00152 -0.00175 0.00000 -0.00175 2.09554 R10 2.83819 0.00247 -0.00012 0.00000 -0.00238 2.83582 R11 2.05998 -0.00255 -0.00644 0.00000 -0.00644 2.05354 R12 2.51706 0.01176 0.00596 0.00000 0.00400 2.52106 R13 2.06308 -0.00069 -0.00567 0.00000 -0.00567 2.05741 R14 2.83605 0.00589 0.00042 0.00000 0.00048 2.83653 R15 2.09286 -0.00090 0.00024 0.00000 0.00024 2.09311 R16 2.10699 -0.00094 -0.00209 0.00000 -0.00209 2.10490 A1 1.82241 0.00098 0.00929 0.00000 0.01149 1.83390 A2 1.89735 0.00062 0.00997 0.00000 0.00659 1.90394 A3 1.92605 -0.00223 -0.01597 0.00000 -0.01925 1.90681 A4 1.95268 0.00034 -0.02993 0.00000 -0.03500 1.91768 A5 1.95281 -0.00114 -0.02318 0.00000 -0.02775 1.92507 A6 1.91036 0.00136 0.04745 0.00000 0.06089 1.97126 A7 1.96512 0.00000 -0.02337 0.00000 -0.02715 1.93797 A8 1.91565 -0.00148 -0.00120 0.00000 -0.00228 1.91336 A9 1.84057 0.00364 0.05963 0.00000 0.06794 1.90851 A10 1.85970 0.00037 -0.00643 0.00000 -0.00486 1.85484 A11 1.96186 -0.00120 -0.01879 0.00000 -0.02168 1.94017 A12 1.92167 -0.00146 -0.01172 0.00000 -0.01351 1.90816 A13 1.96736 -0.00033 -0.01858 0.00000 -0.01949 1.94786 A14 1.91490 0.00046 0.00466 0.00000 0.00447 1.91937 A15 1.88305 -0.00134 0.00377 0.00000 0.00605 1.88911 A16 1.84090 -0.00009 0.00733 0.00000 0.00759 1.84849 A17 1.96700 0.00141 -0.00914 0.00000 -0.01086 1.95614 A18 1.88886 -0.00005 0.01302 0.00000 0.01350 1.90236 A19 2.05439 -0.00217 -0.00634 0.00000 -0.00798 2.04640 A20 2.09147 0.00136 -0.00070 0.00000 0.00258 2.09405 A21 2.13569 0.00084 0.00752 0.00000 0.00592 2.14160 A22 2.12140 0.00069 0.00870 0.00000 0.00599 2.12739 A23 2.16835 -0.00145 -0.02389 0.00000 -0.01837 2.14998 A24 1.99344 0.00076 0.01492 0.00000 0.01222 2.00566 A25 1.97685 0.00071 0.01740 0.00000 0.02904 2.00589 A26 1.96686 -0.00257 -0.02847 0.00000 -0.03238 1.93449 A27 1.89751 -0.00106 0.00063 0.00000 -0.00181 1.89570 A28 1.90358 0.00016 0.01131 0.00000 0.00784 1.91142 A29 1.87105 0.00240 -0.00075 0.00000 -0.00478 1.86627 A30 1.84053 0.00059 -0.00058 0.00000 0.00099 1.84151 D1 1.19244 0.00080 -0.29631 0.00000 -0.29679 0.89565 D2 -3.02231 0.00028 -0.31918 0.00000 -0.32102 2.93986 D3 -0.95285 -0.00017 -0.29829 0.00000 -0.29874 -1.25159 D4 -0.81101 -0.00096 -0.29655 0.00000 -0.29509 -1.10610 D5 1.25742 -0.00148 -0.31942 0.00000 -0.31931 0.93811 D6 -2.95630 -0.00192 -0.29853 0.00000 -0.29704 3.02985 D7 -2.98579 -0.00072 -0.27864 0.00000 -0.27780 3.01960 D8 -0.91735 -0.00124 -0.30152 0.00000 -0.30202 -1.21937 D9 1.15211 -0.00169 -0.28063 0.00000 -0.27974 0.87237 D10 1.54944 0.00272 0.39077 0.00000 0.39144 1.94088 D11 -2.56225 0.00143 0.39646 0.00000 0.39858 -2.16367 D12 -0.52842 -0.00002 0.38006 0.00000 0.38020 -0.14822 D13 -2.71265 0.00185 0.37941 0.00000 0.37779 -2.33486 D14 -0.54116 0.00056 0.38511 0.00000 0.38493 -0.15622 D15 1.49267 -0.00089 0.36870 0.00000 0.36656 1.85922 D16 -0.53795 0.00247 0.35783 0.00000 0.35649 -0.18146 D17 1.63354 0.00118 0.36353 0.00000 0.36363 1.99718 D18 -2.61582 -0.00027 0.34712 0.00000 0.34526 -2.27056 D19 2.94794 0.00219 0.08039 0.00000 0.07895 3.02689 D20 0.90212 0.00220 0.07974 0.00000 0.07864 0.98075 D21 -1.15206 0.00278 0.05913 0.00000 0.05631 -1.09575 D22 0.80057 0.00046 0.08116 0.00000 0.08040 0.88097 D23 -1.24525 0.00048 0.08051 0.00000 0.08009 -1.16516 D24 2.98376 0.00105 0.05990 0.00000 0.05776 3.04152 D25 -1.26981 0.00175 0.10775 0.00000 0.10845 -1.16136 D26 2.96755 0.00176 0.10710 0.00000 0.10814 3.07569 D27 0.91337 0.00234 0.08649 0.00000 0.08581 0.99918 D28 -2.53001 -0.00107 0.07075 0.00000 0.07166 -2.45835 D29 0.55143 -0.00056 0.08116 0.00000 0.08207 0.63350 D30 -0.34660 -0.00151 0.04375 0.00000 0.04382 -0.30278 D31 2.73483 -0.00100 0.05416 0.00000 0.05423 2.78906 D32 1.68229 -0.00084 0.05561 0.00000 0.05531 1.73760 D33 -1.51946 -0.00033 0.06601 0.00000 0.06572 -1.45374 D34 -3.05419 -0.00039 -0.02217 0.00000 -0.02226 -3.07645 D35 0.08439 -0.00201 -0.00030 0.00000 0.00060 0.08499 D36 0.02434 0.00004 -0.01162 0.00000 -0.01176 0.01258 D37 -3.12026 -0.00158 0.01025 0.00000 0.01110 -3.10917 D38 -0.09568 0.00134 -0.23178 0.00000 -0.23292 -0.32860 D39 -2.30116 0.00407 -0.21615 0.00000 -0.21811 -2.51926 D40 1.99735 0.00207 -0.22069 0.00000 -0.22062 1.77674 D41 3.04310 -0.00018 -0.21129 0.00000 -0.21152 2.83157 D42 0.83762 0.00255 -0.19567 0.00000 -0.19671 0.64091 D43 -1.14705 0.00055 -0.20020 0.00000 -0.19922 -1.34628 Item Value Threshold Converged? Maximum Force 0.011759 0.000450 NO RMS Force 0.002283 0.000300 NO Maximum Displacement 0.686394 0.001800 NO RMS Displacement 0.160981 0.001200 NO Predicted change in Energy=-1.670097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714102 -1.255873 0.108981 2 1 0 -0.706533 -1.662362 1.137297 3 1 0 -1.263933 -2.005575 -0.493097 4 6 0 0.727909 -1.139815 -0.394396 5 1 0 1.273518 -2.092069 -0.258892 6 1 0 0.726653 -0.934757 -1.484076 7 6 0 1.431932 0.012043 0.339005 8 1 0 2.505537 0.055464 0.090782 9 1 0 1.379565 -0.148580 1.434972 10 6 0 0.722045 1.289440 -0.001972 11 1 0 1.335286 2.172425 -0.160602 12 6 0 -0.603237 1.295275 -0.154895 13 1 0 -1.143042 2.190045 -0.460402 14 6 0 -1.465014 0.093077 0.100345 15 1 0 -2.299611 0.074775 -0.627627 16 1 0 -1.941555 0.241132 1.096178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105769 0.000000 3 H 1.107639 1.756893 0.000000 4 C 1.531749 2.162583 2.174102 0.000000 5 H 2.187508 2.460608 2.549704 1.105821 0.000000 6 H 2.171801 3.074903 2.468020 1.108807 1.771866 7 C 2.503195 2.830889 3.468554 1.536328 2.193141 8 H 3.476494 3.789923 4.335631 2.196372 2.500408 9 H 2.714368 2.594601 3.762175 2.180319 2.580228 10 C 2.924628 3.471586 3.878458 2.460754 3.435803 11 H 4.003236 4.534221 4.931752 3.375574 4.266075 12 C 2.567154 3.229249 3.383269 2.785493 3.873903 13 H 3.518883 4.193355 4.197489 3.820050 4.921065 14 C 1.543894 2.175346 2.190193 2.563923 3.521857 15 H 2.197056 2.944572 2.327785 3.270398 4.195048 16 H 2.173068 2.269419 2.834194 3.354827 4.197230 6 7 8 9 10 6 H 0.000000 7 C 2.171975 0.000000 8 H 2.573935 1.102782 0.000000 9 H 3.092768 1.108912 1.765303 0.000000 10 C 2.672772 1.500649 2.170748 2.136596 0.000000 11 H 3.431705 2.219504 2.431915 2.816893 1.086688 12 C 2.916911 2.456121 3.355885 2.922994 1.334088 13 H 3.782599 3.466012 4.262907 3.927487 2.121273 14 C 2.893136 2.907889 3.970741 3.151390 2.494992 15 H 3.303170 3.855220 4.858593 4.223806 3.316212 16 H 3.893553 3.464997 4.563105 3.361026 3.065885 11 12 13 14 15 11 H 0.000000 12 C 2.127744 0.000000 13 H 2.496458 1.088733 0.000000 14 C 3.497637 1.501029 2.194398 0.000000 15 H 4.222644 2.142611 2.416606 1.107624 0.000000 16 H 4.005880 2.113645 2.618936 1.113864 1.768440 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 -1.015848 -1.023030 0.122597 2 1 0 -1.097417 -1.413025 1.154088 3 1 0 -1.746305 -1.611495 -0.466476 4 6 0 0.401241 -1.279461 -0.399279 5 1 0 0.689069 -2.338372 -0.262526 6 1 0 0.436927 -1.086198 -1.490529 7 6 0 1.384740 -0.340535 0.315879 8 1 0 2.430639 -0.572404 0.054227 9 1 0 1.308561 -0.477172 1.413701 10 6 0 1.017716 1.073558 -0.027024 11 1 0 1.832754 1.771071 -0.200459 12 6 0 -0.264665 1.414996 -0.163816 13 1 0 -0.563837 2.415994 -0.470145 14 6 0 -1.399764 0.472331 0.111904 15 1 0 -2.221708 0.662972 -0.605658 16 1 0 -1.809211 0.741472 1.112209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7052729 4.5777048 2.5952129 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 146.7187875905 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.000464 -0.002679 -0.021380 Ang= -2.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999215 0.000480 0.006914 0.038994 Ang= 4.54 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) = -0.249835870673E-02 A.U. after 10 cycles NFock= 9 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 -0.003125318 -0.001657420 -0.000635755 2 1 -0.000159127 0.000122286 0.001110280 3 1 0.000117651 0.001850803 -0.000376576 4 6 0.001708881 -0.001577497 -0.001100729 5 1 -0.000960580 0.001167530 0.000790391 6 1 0.000603235 -0.000774903 0.000095936 7 6 0.001649820 0.001301871 0.001097093 8 1 -0.000017395 0.000020214 -0.001531294 9 1 0.001163804 -0.000561434 0.001018972 10 6 0.004543931 0.000591281 -0.002063900 11 1 0.000051328 -0.000907270 0.000918794 12 6 -0.004931734 0.002392894 -0.000261233 13 1 -0.000279408 0.000129280 0.000977707 14 6 -0.000724487 0.000282642 0.001398452 15 1 0.001292421 -0.001584086 -0.000602337 16 1 -0.000933023 -0.000796193 -0.000835801 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931734 RMS 0.001488503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005962705 RMS 0.000953375 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 Update second derivatives using D2CorX and points 15 17 ITU= 0 -1 1 0 0 1 1 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00707 0.01154 0.01450 0.01869 Eigenvalues --- 0.02915 0.03164 0.03552 0.04389 0.04658 Eigenvalues --- 0.04912 0.05374 0.06061 0.07320 0.07834 Eigenvalues --- 0.08572 0.08754 0.09409 0.10294 0.11606 Eigenvalues --- 0.12338 0.15806 0.16099 0.18436 0.19371 Eigenvalues --- 0.21722 0.25670 0.27336 0.29406 0.29847 Eigenvalues --- 0.31239 0.31938 0.32490 0.32607 0.32710 Eigenvalues --- 0.32804 0.33336 0.35114 0.35343 0.37129 Eigenvalues --- 0.57852 0.71932 RFO step: Lambda=-9.59618749D-04 EMin= 2.85290930D-04 Quartic linear search produced a step of -0.01357. Iteration 1 RMS(Cart)= 0.04002937 RMS(Int)= 0.00092391 Iteration 2 RMS(Cart)= 0.00107729 RMS(Int)= 0.00019848 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00019848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08960 0.00099 -0.00002 0.00879 0.00877 2.09837 R2 2.09314 -0.00111 -0.00004 -0.00272 -0.00276 2.09037 R3 2.89459 0.00254 0.00004 0.01223 0.01241 2.90700 R4 2.91754 -0.00055 -0.00002 -0.00454 -0.00460 2.91294 R5 2.08970 -0.00138 -0.00006 -0.00209 -0.00215 2.08755 R6 2.09534 -0.00024 -0.00005 0.00693 0.00687 2.10221 R7 2.90324 0.00158 -0.00002 0.00738 0.00740 2.91064 R8 2.08396 0.00033 0.00005 -0.00184 -0.00179 2.08217 R9 2.09554 0.00103 -0.00002 0.00945 0.00943 2.10497 R10 2.83582 0.00119 0.00003 -0.00549 -0.00540 2.83041 R11 2.05354 -0.00084 -0.00006 0.00133 0.00127 2.05481 R12 2.52106 0.00596 0.00008 -0.00036 -0.00035 2.52071 R13 2.05741 -0.00003 -0.00005 0.00400 0.00394 2.06135 R14 2.83653 0.00190 0.00000 -0.00525 -0.00540 2.83114 R15 2.09311 -0.00055 0.00000 -0.01256 -0.01256 2.08054 R16 2.10490 -0.00045 -0.00002 -0.00669 -0.00671 2.09819 A1 1.83390 0.00055 0.00006 0.00612 0.00614 1.84004 A2 1.90394 0.00018 0.00014 -0.01777 -0.01754 1.88640 A3 1.90681 -0.00051 -0.00011 -0.00028 -0.00025 1.90656 A4 1.91768 -0.00002 -0.00022 0.00515 0.00511 1.92279 A5 1.92507 -0.00070 -0.00016 -0.00556 -0.00563 1.91944 A6 1.97126 0.00051 0.00028 0.01166 0.01152 1.98278 A7 1.93797 -0.00014 -0.00017 -0.00143 -0.00148 1.93649 A8 1.91336 -0.00053 0.00000 -0.01029 -0.01007 1.90329 A9 1.90851 0.00108 0.00046 -0.00140 -0.00151 1.90700 A10 1.85484 0.00018 -0.00008 0.01267 0.01249 1.86733 A11 1.94017 -0.00040 -0.00014 -0.00045 -0.00039 1.93978 A12 1.90816 -0.00024 -0.00009 0.00102 0.00103 1.90919 A13 1.94786 -0.00019 -0.00017 -0.01211 -0.01201 1.93585 A14 1.91937 0.00002 0.00005 -0.00409 -0.00430 1.91508 A15 1.88911 -0.00050 0.00001 0.02520 0.02497 1.91408 A16 1.84849 0.00003 0.00007 -0.00286 -0.00289 1.84560 A17 1.95614 0.00041 -0.00006 -0.00533 -0.00531 1.95083 A18 1.90236 0.00025 0.00012 -0.00164 -0.00144 1.90092 A19 2.04640 -0.00076 -0.00004 0.00500 0.00511 2.05151 A20 2.09405 0.00014 -0.00005 0.00091 0.00032 2.09437 A21 2.14160 0.00063 0.00009 -0.00483 -0.00461 2.13699 A22 2.12739 0.00057 0.00012 -0.00298 -0.00263 2.12476 A23 2.14998 -0.00065 -0.00031 0.01601 0.01500 2.16498 A24 2.00566 0.00009 0.00018 -0.01263 -0.01222 1.99344 A25 2.00589 0.00036 0.00001 0.00144 0.00065 2.00655 A26 1.93449 -0.00117 -0.00022 -0.00718 -0.00723 1.92726 A27 1.89570 -0.00062 0.00004 -0.00258 -0.00237 1.89333 A28 1.91142 0.00034 0.00016 -0.01006 -0.00975 1.90168 A29 1.86627 0.00089 0.00005 0.01143 0.01177 1.87804 A30 1.84151 0.00025 -0.00003 0.00849 0.00840 1.84991 D1 0.89565 0.00020 -0.00285 -0.00131 -0.00417 0.89148 D2 2.93986 0.00001 -0.00305 0.00705 0.00408 2.94394 D3 -1.25159 0.00006 -0.00287 0.00117 -0.00165 -1.25324 D4 -1.10610 -0.00054 -0.00288 -0.00156 -0.00448 -1.11059 D5 0.93811 -0.00073 -0.00308 0.00681 0.00376 0.94187 D6 3.02985 -0.00068 -0.00290 0.00093 -0.00197 3.02788 D7 3.01960 0.00002 -0.00270 -0.00652 -0.00937 3.01023 D8 -1.21937 -0.00017 -0.00290 0.00184 -0.00113 -1.22050 D9 0.87237 -0.00012 -0.00272 -0.00404 -0.00686 0.86551 D10 1.94088 0.00046 0.00376 -0.07785 -0.07406 1.86682 D11 -2.16367 0.00023 0.00380 -0.09631 -0.09260 -2.25627 D12 -0.14822 -0.00047 0.00367 -0.09156 -0.08787 -0.23609 D13 -2.33486 0.00043 0.00368 -0.07374 -0.06996 -2.40482 D14 -0.15622 0.00021 0.00372 -0.09220 -0.08851 -0.24473 D15 1.85922 -0.00050 0.00359 -0.08745 -0.08377 1.77546 D16 -0.18146 0.00025 0.00347 -0.06278 -0.05917 -0.24064 D17 1.99718 0.00003 0.00351 -0.08124 -0.07772 1.91946 D18 -2.27056 -0.00068 0.00337 -0.07649 -0.07298 -2.34354 D19 3.02689 0.00073 0.00080 0.04490 0.04566 3.07255 D20 0.98075 0.00079 0.00078 0.05844 0.05910 1.03986 D21 -1.09575 0.00077 0.00061 0.04772 0.04828 -1.04747 D22 0.88097 0.00043 0.00079 0.04797 0.04882 0.92979 D23 -1.16516 0.00050 0.00078 0.06152 0.06227 -1.10290 D24 3.04152 0.00047 0.00061 0.05080 0.05145 3.09296 D25 -1.16136 0.00060 0.00103 0.03210 0.03309 -1.12828 D26 3.07569 0.00066 0.00102 0.04564 0.04653 3.12222 D27 0.99918 0.00064 0.00084 0.03492 0.03571 1.03489 D28 -2.45835 -0.00058 0.00067 -0.04461 -0.04429 -2.50264 D29 0.63350 -0.00037 0.00077 -0.02114 -0.02073 0.61277 D30 -0.30278 -0.00090 0.00042 -0.04574 -0.04547 -0.34825 D31 2.78906 -0.00070 0.00052 -0.02227 -0.02190 2.76716 D32 1.73760 -0.00046 0.00054 -0.05344 -0.05303 1.68457 D33 -1.45374 -0.00025 0.00064 -0.02997 -0.02947 -1.48321 D34 -3.07645 -0.00017 -0.00021 -0.01165 -0.01187 -3.08832 D35 0.08499 -0.00086 -0.00002 -0.03747 -0.03776 0.04723 D36 0.01258 0.00000 -0.00011 0.01346 0.01318 0.02576 D37 -3.10917 -0.00068 0.00009 -0.01237 -0.01271 -3.12187 D38 -0.32860 0.00085 -0.00222 0.08441 0.08224 -0.24635 D39 -2.51926 0.00186 -0.00206 0.10124 0.09932 -2.41994 D40 1.77674 0.00093 -0.00213 0.09027 0.08819 1.86493 D41 2.83157 0.00020 -0.00204 0.06016 0.05803 2.88961 D42 0.64091 0.00121 -0.00187 0.07699 0.07511 0.71602 D43 -1.34628 0.00028 -0.00194 0.06602 0.06398 -1.28229 Item Value Threshold Converged? Maximum Force 0.005963 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.135513 0.001800 NO RMS Displacement 0.039926 0.001200 NO Predicted change in Energy=-5.460738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719368 -1.249713 0.116087 2 1 0 -0.697152 -1.629373 1.159339 3 1 0 -1.276997 -2.010292 -0.462011 4 6 0 0.730596 -1.157241 -0.389359 5 1 0 1.268890 -2.107135 -0.221226 6 1 0 0.721690 -0.978595 -1.487328 7 6 0 1.440003 0.015262 0.313725 8 1 0 2.501984 0.063186 0.023998 9 1 0 1.434370 -0.148160 1.415561 10 6 0 0.722672 1.294288 0.008918 11 1 0 1.325483 2.189336 -0.124702 12 6 0 -0.605077 1.300163 -0.118911 13 1 0 -1.151599 2.204828 -0.388691 14 6 0 -1.472251 0.094915 0.080872 15 1 0 -2.249103 0.079949 -0.699144 16 1 0 -2.008724 0.223227 1.044473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110410 0.000000 3 H 1.106177 1.763547 0.000000 4 C 1.538318 2.158665 2.182522 0.000000 5 H 2.191375 2.449395 2.559081 1.104685 0.000000 6 H 2.172808 3.072698 2.471926 1.112443 1.782146 7 C 2.510400 2.826184 3.476596 1.540243 2.195456 8 H 3.479841 3.793181 4.337766 2.190462 2.508176 9 H 2.746023 2.608261 3.787390 2.184326 2.558132 10 C 2.926244 3.447776 3.891105 2.483683 3.452680 11 H 4.008299 4.508032 4.952126 3.409327 4.297928 12 C 2.563231 3.197590 3.395336 2.809981 3.889975 13 H 3.517881 4.159810 4.217622 3.853072 4.947711 14 C 1.541460 2.176474 2.182829 2.577120 3.529043 15 H 2.184650 2.963831 2.317397 3.241174 4.169895 16 H 2.166540 2.272783 2.791689 3.386065 4.216081 6 7 8 9 10 6 H 0.000000 7 C 2.178880 0.000000 8 H 2.557120 1.101836 0.000000 9 H 3.102306 1.113903 1.766611 0.000000 10 C 2.721167 1.497791 2.163745 2.136777 0.000000 11 H 3.501015 2.220795 2.434499 2.801456 1.087358 12 C 2.970793 2.453670 3.347293 2.934551 1.333901 13 H 3.853621 3.464677 4.255070 3.934351 2.121336 14 C 2.902594 2.922634 3.974769 3.207636 2.502271 15 H 3.250748 3.826172 4.805835 4.253468 3.287464 16 H 3.912743 3.531424 4.627469 3.482891 3.111280 11 12 13 14 15 11 H 0.000000 12 C 2.125494 0.000000 13 H 2.491157 1.090819 0.000000 14 C 3.500882 1.498174 2.185187 0.000000 15 H 4.190127 2.128007 2.411640 1.100976 0.000000 16 H 4.043450 2.117422 2.591403 1.110313 1.765931 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 -0.971080 -1.061012 0.137118 2 1 0 -1.014859 -1.421846 1.186352 3 1 0 -1.682875 -1.696456 -0.422511 4 6 0 0.459399 -1.281014 -0.384178 5 1 0 0.789580 -2.319931 -0.205402 6 1 0 0.473483 -1.120302 -1.484861 7 6 0 1.407308 -0.272722 0.291961 8 1 0 2.451946 -0.452062 -0.009057 9 1 0 1.382239 -0.415453 1.396397 10 6 0 0.968997 1.123478 -0.027237 11 1 0 1.743648 1.870700 -0.181906 12 6 0 -0.329808 1.404964 -0.141966 13 1 0 -0.678827 2.399911 -0.421526 14 6 0 -1.426886 0.410653 0.086707 15 1 0 -2.199977 0.547186 -0.685199 16 1 0 -1.911929 0.662165 1.053284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6857134 4.5715177 2.5728789 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 146.5692907374 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.002954 -0.000400 -0.022774 Ang= 2.63 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) = -0.312584168691E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001777047 -0.003551722 0.002383685 2 1 -0.001009650 0.000654099 -0.000738656 3 1 0.000656433 0.001107533 -0.000548181 4 6 -0.003310486 0.003580086 -0.001708014 5 1 -0.000943729 0.001412586 0.000266130 6 1 0.001388975 -0.001143830 0.002301593 7 6 0.002672429 -0.002641568 0.002310671 8 1 0.000937695 0.000097322 -0.001474114 9 1 0.000738206 -0.000128279 -0.001302235 10 6 0.002209835 -0.000122092 -0.001122566 11 1 0.000356297 -0.001511844 0.000705985 12 6 -0.004765167 0.004898449 -0.001995324 13 1 0.000397360 0.000158167 0.001372248 14 6 0.002693826 -0.001277981 0.002007565 15 1 -0.002136403 -0.001451655 -0.002809307 16 1 -0.001662667 -0.000079272 0.000350521 ------------------------------------------------------------------- Cartesian Forces: Max 0.004898449 RMS 0.001939527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005115645 RMS 0.001152326 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -6.27D-04 DEPred=-5.46D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 4.0451D-01 1.0781D+00 Trust test= 1.15D+00 RLast= 3.59D-01 DXMaxT set to 4.05D-01 ITU= 1 0 -1 1 0 0 1 1 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00454 0.01180 0.01446 0.01903 Eigenvalues --- 0.02918 0.03040 0.03919 0.04289 0.04774 Eigenvalues --- 0.05226 0.05394 0.05998 0.07516 0.07828 Eigenvalues --- 0.08671 0.08911 0.09609 0.09877 0.11669 Eigenvalues --- 0.12364 0.16005 0.16093 0.19142 0.19774 Eigenvalues --- 0.22222 0.27309 0.27890 0.29472 0.30118 Eigenvalues --- 0.31245 0.32220 0.32520 0.32648 0.32711 Eigenvalues --- 0.33161 0.33471 0.35292 0.35345 0.37939 Eigenvalues --- 0.57176 0.69465 RFO step: Lambda=-1.15071057D-03 EMin= 2.45866909D-04 Quartic linear search produced a step of 0.47604. Iteration 1 RMS(Cart)= 0.07075420 RMS(Int)= 0.00275009 Iteration 2 RMS(Cart)= 0.00335986 RMS(Int)= 0.00078090 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00078090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09837 -0.00094 0.00418 -0.00155 0.00263 2.10100 R2 2.09037 -0.00081 -0.00132 0.00176 0.00045 2.09082 R3 2.90700 -0.00094 0.00591 -0.00411 0.00190 2.90890 R4 2.91294 0.00064 -0.00219 0.00139 -0.00133 2.91161 R5 2.08755 -0.00163 -0.00102 0.00173 0.00071 2.08826 R6 2.10221 -0.00247 0.00327 -0.00344 -0.00017 2.10205 R7 2.91064 -0.00154 0.00352 -0.00835 -0.00453 2.90611 R8 2.08217 0.00130 -0.00085 0.00069 -0.00017 2.08200 R9 2.10497 -0.00127 0.00449 -0.00229 0.00220 2.10717 R10 2.83041 0.00139 -0.00257 -0.00097 -0.00299 2.82743 R11 2.05481 -0.00113 0.00060 0.00099 0.00160 2.05641 R12 2.52071 0.00512 -0.00017 0.00087 0.00076 2.52146 R13 2.06135 -0.00041 0.00188 0.00098 0.00286 2.06421 R14 2.83114 0.00320 -0.00257 0.00607 0.00303 2.83417 R15 2.08054 0.00352 -0.00598 0.01207 0.00609 2.08663 R16 2.09819 0.00110 -0.00320 0.00397 0.00077 2.09896 A1 1.84004 0.00024 0.00292 -0.00049 0.00205 1.84209 A2 1.88640 0.00067 -0.00835 0.01378 0.00622 1.89262 A3 1.90656 -0.00020 -0.00012 0.00942 0.00997 1.91653 A4 1.92279 -0.00021 0.00243 -0.00519 -0.00191 1.92088 A5 1.91944 -0.00044 -0.00268 -0.00687 -0.00858 1.91086 A6 1.98278 -0.00002 0.00549 -0.00941 -0.00675 1.97603 A7 1.93649 -0.00082 -0.00070 -0.00308 -0.00320 1.93329 A8 1.90329 -0.00014 -0.00479 0.00855 0.00417 1.90746 A9 1.90700 0.00251 -0.00072 0.00619 0.00371 1.91071 A10 1.86733 0.00016 0.00595 -0.00330 0.00238 1.86971 A11 1.93978 -0.00135 -0.00019 -0.01079 -0.01026 1.92952 A12 1.90919 -0.00041 0.00049 0.00268 0.00343 1.91262 A13 1.93585 0.00047 -0.00572 0.00029 -0.00483 1.93102 A14 1.91508 -0.00006 -0.00205 0.00106 -0.00117 1.91391 A15 1.91408 -0.00140 0.01189 0.00335 0.01434 1.92842 A16 1.84560 -0.00004 -0.00138 -0.00125 -0.00280 1.84280 A17 1.95083 0.00053 -0.00253 -0.00408 -0.00623 1.94460 A18 1.90092 0.00057 -0.00069 0.00052 -0.00001 1.90091 A19 2.05151 -0.00193 0.00243 -0.01150 -0.00839 2.04313 A20 2.09437 0.00138 0.00015 0.01486 0.01325 2.10762 A21 2.13699 0.00054 -0.00220 -0.00304 -0.00455 2.13244 A22 2.12476 0.00073 -0.00125 -0.00370 -0.00367 2.12109 A23 2.16498 -0.00222 0.00714 0.00474 0.00917 2.17414 A24 1.99344 0.00150 -0.00582 -0.00103 -0.00558 1.98786 A25 2.00655 0.00015 0.00031 -0.00396 -0.00729 1.99925 A26 1.92726 -0.00074 -0.00344 0.00216 -0.00037 1.92688 A27 1.89333 -0.00032 -0.00113 0.00110 0.00101 1.89434 A28 1.90168 0.00024 -0.00464 -0.00127 -0.00484 1.89684 A29 1.87804 0.00079 0.00560 0.00329 0.01007 1.88811 A30 1.84991 -0.00010 0.00400 -0.00107 0.00250 1.85241 D1 0.89148 0.00034 -0.00198 0.03594 0.03406 0.92554 D2 2.94394 -0.00004 0.00194 0.03532 0.03763 2.98157 D3 -1.25324 0.00087 -0.00079 0.04735 0.04656 -1.20668 D4 -1.11059 -0.00022 -0.00213 0.03162 0.02918 -1.08141 D5 0.94187 -0.00059 0.00179 0.03100 0.03275 0.97462 D6 3.02788 0.00032 -0.00094 0.04304 0.04168 3.06956 D7 3.01023 0.00055 -0.00446 0.05160 0.04675 3.05697 D8 -1.22050 0.00017 -0.00054 0.05098 0.05032 -1.17018 D9 0.86551 0.00108 -0.00326 0.06302 0.05924 0.92475 D10 1.86682 0.00090 -0.03525 -0.09800 -0.13339 1.73343 D11 -2.25627 0.00073 -0.04408 -0.10096 -0.14561 -2.40188 D12 -0.23609 0.00002 -0.04183 -0.10043 -0.14223 -0.37832 D13 -2.40482 0.00084 -0.03330 -0.09708 -0.13012 -2.53494 D14 -0.24473 0.00067 -0.04213 -0.10004 -0.14234 -0.38707 D15 1.77546 -0.00005 -0.03988 -0.09951 -0.13896 1.63649 D16 -0.24064 0.00020 -0.02817 -0.11611 -0.14396 -0.38460 D17 1.91946 0.00004 -0.03700 -0.11907 -0.15618 1.76327 D18 -2.34354 -0.00068 -0.03474 -0.11853 -0.15281 -2.49635 D19 3.07255 0.00002 0.02174 0.02737 0.04928 3.12183 D20 1.03986 -0.00017 0.02814 0.02809 0.05623 1.09609 D21 -1.04747 0.00003 0.02298 0.02473 0.04805 -0.99941 D22 0.92979 0.00024 0.02324 0.03419 0.05756 0.98736 D23 -1.10290 0.00005 0.02964 0.03491 0.06451 -1.03839 D24 3.09296 0.00025 0.02449 0.03156 0.05634 -3.13389 D25 -1.12828 0.00110 0.01575 0.04309 0.05870 -1.06958 D26 3.12222 0.00092 0.02215 0.04381 0.06564 -3.09533 D27 1.03489 0.00112 0.01700 0.04046 0.05747 1.09236 D28 -2.50264 -0.00077 -0.02108 -0.06203 -0.08370 -2.58634 D29 0.61277 -0.00094 -0.00987 -0.04874 -0.05919 0.55358 D30 -0.34825 -0.00080 -0.02164 -0.06209 -0.08399 -0.43224 D31 2.76716 -0.00097 -0.01043 -0.04879 -0.05948 2.70768 D32 1.68457 -0.00019 -0.02525 -0.06567 -0.09101 1.59356 D33 -1.48321 -0.00036 -0.01403 -0.05237 -0.06650 -1.54971 D34 -3.08832 -0.00005 -0.00565 -0.02105 -0.02695 -3.11527 D35 0.04723 -0.00057 -0.01797 -0.01845 -0.03700 0.01023 D36 0.02576 -0.00026 0.00627 -0.00719 -0.00120 0.02456 D37 -3.12187 -0.00078 -0.00605 -0.00460 -0.01125 -3.13313 D38 -0.24635 0.00089 0.03915 0.10554 0.14467 -0.10168 D39 -2.41994 0.00157 0.04728 0.10661 0.15429 -2.26565 D40 1.86493 0.00116 0.04198 0.10679 0.14857 2.01350 D41 2.88961 0.00040 0.02763 0.10795 0.13530 3.02491 D42 0.71602 0.00108 0.03576 0.10902 0.14492 0.86094 D43 -1.28229 0.00067 0.03046 0.10920 0.13920 -1.14309 Item Value Threshold Converged? Maximum Force 0.005116 0.000450 NO RMS Force 0.001152 0.000300 NO Maximum Displacement 0.253270 0.001800 NO RMS Displacement 0.070566 0.001200 NO Predicted change in Energy=-7.633328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719122 -1.240690 0.154313 2 1 0 -0.678192 -1.557466 1.219245 3 1 0 -1.280424 -2.036753 -0.370451 4 6 0 0.719976 -1.164932 -0.386774 5 1 0 1.258002 -2.112571 -0.203293 6 1 0 0.690854 -1.012755 -1.488284 7 6 0 1.456007 0.011035 0.276804 8 1 0 2.495873 0.070693 -0.082322 9 1 0 1.528153 -0.163660 1.375738 10 6 0 0.720686 1.291749 0.036555 11 1 0 1.317732 2.198095 -0.042575 12 6 0 -0.608852 1.304596 -0.075345 13 1 0 -1.156394 2.228484 -0.274899 14 6 0 -1.483876 0.091532 0.034872 15 1 0 -2.165911 0.067377 -0.833169 16 1 0 -2.129095 0.209913 0.931187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111802 0.000000 3 H 1.106414 1.766220 0.000000 4 C 1.539323 2.165236 2.182186 0.000000 5 H 2.190224 2.465888 2.545053 1.105060 0.000000 6 H 2.176720 3.082484 2.486777 1.112354 1.783944 7 C 2.512570 2.811262 3.478567 1.537848 2.186184 8 H 3.480218 3.797323 4.334139 2.184782 2.512688 9 H 2.775270 2.614411 3.800758 2.182234 2.522811 10 C 2.915504 3.387276 3.905000 2.492888 3.454798 11 H 4.001597 4.436229 4.979141 3.433036 4.314074 12 C 2.558004 3.142001 3.420922 2.821585 3.895966 13 H 3.522868 4.098117 4.268110 3.879247 4.967817 14 C 1.540756 2.184275 2.176069 2.571663 3.526002 15 H 2.186174 3.010951 2.329283 3.169574 4.107566 16 H 2.166981 2.304718 2.731669 3.427014 4.260681 6 7 8 9 10 6 H 0.000000 7 C 2.179252 0.000000 8 H 2.531538 1.101749 0.000000 9 H 3.102363 1.115069 1.765599 0.000000 10 C 2.763469 1.496211 2.157869 2.136265 0.000000 11 H 3.576675 2.214578 2.432167 2.762928 1.088203 12 C 3.009277 2.461901 3.340941 2.971230 1.334301 13 H 3.923042 3.470749 4.246435 3.956482 2.120827 14 C 2.875570 2.950919 3.981529 3.306866 2.510103 15 H 3.123614 3.788602 4.721865 4.310308 3.253913 16 H 3.911633 3.649757 4.736762 3.703059 3.176789 11 12 13 14 15 11 H 0.000000 12 C 2.123944 0.000000 13 H 2.485196 1.092334 0.000000 14 C 3.506082 1.499780 2.183980 0.000000 15 H 4.159419 2.128248 2.449730 1.104197 0.000000 16 H 4.096547 2.126635 2.544685 1.110722 1.770487 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 -0.884432 -1.120357 0.182361 2 1 0 -0.872221 -1.414448 1.254491 3 1 0 -1.554354 -1.845953 -0.316506 4 6 0 0.544510 -1.251558 -0.374799 5 1 0 0.952960 -2.258301 -0.172824 6 1 0 0.521438 -1.122978 -1.479456 7 6 0 1.440367 -0.169812 0.251493 8 1 0 2.473977 -0.258989 -0.119383 9 1 0 1.503017 -0.326541 1.353714 10 6 0 0.880345 1.192065 -0.013672 11 1 0 1.592457 2.007804 -0.121617 12 6 0 -0.436824 1.380850 -0.112588 13 1 0 -0.858101 2.364963 -0.329936 14 6 0 -1.465106 0.299362 0.036953 15 1 0 -2.155684 0.346550 -0.823353 16 1 0 -2.076656 0.524590 0.936386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6909870 4.5572919 2.5569089 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 146.4668231391 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999293 0.002714 -0.001455 -0.037476 Ang= 4.31 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) = -0.419436150662E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 0.001615592 -0.003244899 0.001208459 2 1 -0.000823243 0.001569358 -0.001778511 3 1 0.000751012 0.000449650 -0.000180297 4 6 -0.003868095 0.002460525 -0.001042265 5 1 -0.001112987 0.000901857 -0.000338582 6 1 0.001026818 -0.000965514 0.002631570 7 6 0.003027877 -0.002654468 0.002734027 8 1 0.001478407 0.000119106 -0.001560301 9 1 0.000269827 0.000243722 -0.001667231 10 6 0.000624152 0.000584237 0.000109451 11 1 0.000217905 -0.001463868 0.000303541 12 6 -0.005202528 0.004477375 -0.001788534 13 1 0.000757110 -0.000437626 0.001097386 14 6 0.003363212 -0.000864427 0.002610570 15 1 -0.000928481 -0.001218829 -0.001880114 16 1 -0.001196578 0.000043803 -0.000459170 ------------------------------------------------------------------- Cartesian Forces: Max 0.005202528 RMS 0.001869859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003790881 RMS 0.001020527 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.07D-03 DEPred=-7.63D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 6.8031D-01 1.8815D+00 Trust test= 1.40D+00 RLast= 6.27D-01 DXMaxT set to 6.80D-01 ITU= 1 1 0 -1 1 0 0 1 1 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00314 0.01220 0.01469 0.01900 Eigenvalues --- 0.02878 0.02964 0.03822 0.04420 0.04706 Eigenvalues --- 0.04983 0.05389 0.05970 0.07187 0.07925 Eigenvalues --- 0.08581 0.09046 0.09514 0.09629 0.11716 Eigenvalues --- 0.12286 0.15727 0.16011 0.18849 0.18986 Eigenvalues --- 0.21579 0.27666 0.28235 0.29492 0.30099 Eigenvalues --- 0.31627 0.32223 0.32583 0.32679 0.32711 Eigenvalues --- 0.33168 0.34344 0.34993 0.35820 0.37421 Eigenvalues --- 0.51506 0.70338 RFO step: Lambda=-7.85274370D-04 EMin= 1.56994573D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12131388 RMS(Int)= 0.05746483 Iteration 2 RMS(Cart)= 0.05762197 RMS(Int)= 0.00562611 Iteration 3 RMS(Cart)= 0.00253063 RMS(Int)= 0.00514598 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00514598 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00514598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10100 -0.00218 0.00526 -0.00962 -0.00437 2.09664 R2 2.09082 -0.00062 0.00090 0.00067 0.00156 2.09238 R3 2.90890 -0.00220 0.00380 -0.00964 -0.00620 2.90270 R4 2.91161 -0.00001 -0.00266 -0.00412 -0.01113 2.90048 R5 2.08826 -0.00137 0.00142 -0.00018 0.00123 2.08949 R6 2.10205 -0.00276 -0.00034 -0.00748 -0.00781 2.09423 R7 2.90611 -0.00042 -0.00905 0.00723 0.00008 2.90619 R8 2.08200 0.00191 -0.00033 0.00739 0.00706 2.08907 R9 2.10717 -0.00166 0.00441 -0.00534 -0.00094 2.10624 R10 2.82743 0.00213 -0.00597 0.01159 0.00980 2.83723 R11 2.05641 -0.00112 0.00320 -0.00294 0.00026 2.05666 R12 2.52146 0.00379 0.00151 0.00440 0.00728 2.52875 R13 2.06421 -0.00095 0.00572 -0.00479 0.00094 2.06515 R14 2.83417 0.00151 0.00607 -0.00408 -0.00056 2.83362 R15 2.08663 0.00208 0.01217 0.00123 0.01340 2.10003 R16 2.09896 0.00033 0.00155 -0.00240 -0.00086 2.09810 A1 1.84209 0.00025 0.00410 0.00541 0.00660 1.84869 A2 1.89262 0.00065 0.01243 0.00837 0.02631 1.91893 A3 1.91653 -0.00054 0.01994 -0.01409 0.00970 1.92622 A4 1.92088 -0.00032 -0.00382 -0.00030 0.00130 1.92218 A5 1.91086 0.00002 -0.01716 0.01157 0.00178 1.91264 A6 1.97603 -0.00004 -0.01351 -0.01005 -0.04260 1.93343 A7 1.93329 -0.00074 -0.00640 -0.00242 -0.00541 1.92788 A8 1.90746 -0.00027 0.00834 -0.00091 0.00987 1.91733 A9 1.91071 0.00195 0.00743 0.00648 0.00374 1.91445 A10 1.86971 0.00001 0.00476 -0.01148 -0.00827 1.86144 A11 1.92952 -0.00075 -0.02052 0.00975 -0.00557 1.92395 A12 1.91262 -0.00025 0.00685 -0.00190 0.00560 1.91823 A13 1.93102 0.00046 -0.00966 0.00064 -0.00588 1.92514 A14 1.91391 0.00009 -0.00233 0.00473 0.00366 1.91757 A15 1.92842 -0.00138 0.02867 -0.00581 0.01490 1.94332 A16 1.84280 0.00000 -0.00560 0.00455 -0.00217 1.84063 A17 1.94460 0.00062 -0.01245 -0.00096 -0.01042 1.93418 A18 1.90091 0.00027 -0.00003 -0.00259 -0.00081 1.90010 A19 2.04313 -0.00166 -0.01677 -0.01258 -0.02450 2.01863 A20 2.10762 0.00124 0.02650 0.01343 0.02941 2.13703 A21 2.13244 0.00041 -0.00910 -0.00090 -0.00509 2.12734 A22 2.12109 0.00081 -0.00735 0.00235 0.00349 2.12458 A23 2.17414 -0.00251 0.01834 -0.01003 -0.00882 2.16533 A24 1.98786 0.00169 -0.01116 0.00768 0.00491 1.99276 A25 1.99925 0.00114 -0.01459 0.00742 -0.03138 1.96787 A26 1.92688 -0.00111 -0.00075 -0.01097 -0.00643 1.92046 A27 1.89434 -0.00017 0.00201 0.00688 0.01676 1.91110 A28 1.89684 -0.00006 -0.00968 -0.00008 -0.00286 1.89398 A29 1.88811 0.00016 0.02014 0.00181 0.02985 1.91796 A30 1.85241 -0.00001 0.00499 -0.00579 -0.00377 1.84864 D1 0.92554 0.00076 0.06812 0.06379 0.13288 1.05842 D2 2.98157 0.00017 0.07526 0.04773 0.12555 3.10712 D3 -1.20668 0.00088 0.09311 0.04880 0.14091 -1.06577 D4 -1.08141 0.00028 0.05836 0.05282 0.10912 -0.97229 D5 0.97462 -0.00032 0.06550 0.03677 0.10179 1.07641 D6 3.06956 0.00039 0.08335 0.03783 0.11715 -3.09648 D7 3.05697 0.00052 0.09349 0.04516 0.13514 -3.09107 D8 -1.17018 -0.00008 0.10063 0.02910 0.12781 -1.04237 D9 0.92475 0.00064 0.11849 0.03017 0.14317 1.06793 D10 1.73343 0.00064 -0.26677 -0.05546 -0.32320 1.41023 D11 -2.40188 0.00052 -0.29121 -0.05870 -0.35404 -2.75592 D12 -0.37832 -0.00021 -0.28447 -0.06777 -0.35252 -0.73084 D13 -2.53494 0.00064 -0.26023 -0.05032 -0.30865 -2.84359 D14 -0.38707 0.00053 -0.28467 -0.05356 -0.33949 -0.72656 D15 1.63649 -0.00020 -0.27793 -0.06263 -0.33797 1.29852 D16 -0.38460 0.00022 -0.28793 -0.04917 -0.33460 -0.71920 D17 1.76327 0.00010 -0.31237 -0.05241 -0.36544 1.39783 D18 -2.49635 -0.00063 -0.30562 -0.06148 -0.36392 -2.86027 D19 3.12183 0.00013 0.09856 0.02297 0.12336 -3.03800 D20 1.09609 -0.00019 0.11245 0.01426 0.12726 1.22334 D21 -0.99941 0.00029 0.09611 0.01810 0.11633 -0.88309 D22 0.98736 0.00025 0.11512 0.01530 0.13129 1.11864 D23 -1.03839 -0.00008 0.12902 0.00658 0.13519 -0.90320 D24 -3.13389 0.00040 0.11267 0.01043 0.12426 -3.00963 D25 -1.06958 0.00084 0.11739 0.02467 0.14134 -0.92824 D26 -3.09533 0.00051 0.13129 0.01596 0.14524 -2.95009 D27 1.09236 0.00099 0.11494 0.01980 0.13431 1.22667 D28 -2.58634 -0.00061 -0.16739 -0.01457 -0.18349 -2.76983 D29 0.55358 -0.00096 -0.11837 -0.04184 -0.16147 0.39211 D30 -0.43224 -0.00057 -0.16798 -0.01859 -0.18784 -0.62007 D31 2.70768 -0.00092 -0.11896 -0.04586 -0.16582 2.54186 D32 1.59356 -0.00004 -0.18202 -0.01517 -0.19686 1.39670 D33 -1.54971 -0.00039 -0.13300 -0.04244 -0.17484 -1.72455 D34 -3.11527 0.00004 -0.05390 0.01246 -0.04307 3.12484 D35 0.01023 -0.00034 -0.07400 0.01218 -0.06355 -0.05333 D36 0.02456 -0.00032 -0.00240 -0.01624 -0.01972 0.00484 D37 -3.13313 -0.00071 -0.02251 -0.01652 -0.04020 3.10986 D38 -0.10168 0.00040 0.28935 0.03326 0.32069 0.21901 D39 -2.26565 0.00109 0.30858 0.04240 0.35265 -1.91300 D40 2.01350 0.00105 0.29714 0.04831 0.34273 2.35623 D41 3.02491 0.00004 0.27061 0.03297 0.30159 -2.95668 D42 0.86094 0.00073 0.28984 0.04211 0.33355 1.19449 D43 -1.14309 0.00069 0.27840 0.04802 0.32364 -0.81946 Item Value Threshold Converged? Maximum Force 0.003791 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.608153 0.001800 NO RMS Displacement 0.168183 0.001200 NO Predicted change in Energy=-1.807651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718649 -1.208807 0.247008 2 1 0 -0.639087 -1.348126 1.344838 3 1 0 -1.285808 -2.081979 -0.129670 4 6 0 0.683136 -1.178281 -0.380281 5 1 0 1.212433 -2.130291 -0.190217 6 1 0 0.600949 -1.074788 -1.480592 7 6 0 1.484098 0.000277 0.198133 8 1 0 2.454738 0.096490 -0.322156 9 1 0 1.737381 -0.201021 1.264715 10 6 0 0.705999 1.281774 0.117396 11 1 0 1.296542 2.195047 0.158296 12 6 0 -0.628762 1.306584 0.025439 13 1 0 -1.184548 2.246567 -0.017146 14 6 0 -1.486760 0.080813 -0.073463 15 1 0 -1.908890 0.027379 -1.100064 16 1 0 -2.357357 0.173010 0.609367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109492 0.000000 3 H 1.107242 1.769453 0.000000 4 C 1.536042 2.180174 2.180876 0.000000 5 H 2.183890 2.529091 2.499442 1.105713 0.000000 6 H 2.178050 3.097654 2.529679 1.108219 1.775687 7 C 2.513238 2.764243 3.480751 1.537888 2.182644 8 H 3.478237 3.799677 4.332952 2.183345 2.553289 9 H 2.843140 2.640052 3.823871 2.184601 2.472748 10 C 2.872180 3.198789 3.917037 2.509995 3.463133 11 H 3.956651 4.208161 5.004439 3.470688 4.340171 12 C 2.526730 2.964525 3.455159 2.839056 3.904947 13 H 3.496634 3.882570 4.331193 3.917869 4.993231 14 C 1.534867 2.184490 2.172835 2.527431 3.491168 15 H 2.181612 3.079280 2.404015 2.947932 3.902053 16 H 2.173957 2.409819 2.603722 3.471310 4.322954 6 7 8 9 10 6 H 0.000000 7 C 2.180328 0.000000 8 H 2.480000 1.105487 0.000000 9 H 3.097040 1.114572 1.766713 0.000000 10 C 2.849208 1.501396 2.157821 2.139806 0.000000 11 H 3.723121 2.203130 2.444625 2.675751 1.088339 12 C 3.074288 2.490068 3.330634 3.067134 1.338156 13 H 4.044882 3.494829 4.237955 4.021383 2.126757 14 C 2.770191 2.984334 3.949368 3.502176 2.507375 15 H 2.767465 3.632962 4.432963 4.351969 3.145371 16 H 3.830992 3.867263 4.902025 4.163684 3.294776 11 12 13 14 15 11 H 0.000000 12 C 2.124574 0.000000 13 H 2.487818 1.092831 0.000000 14 C 3.502923 1.499485 2.187463 0.000000 15 H 4.069035 2.131161 2.573359 1.111287 0.000000 16 H 4.200367 2.148023 2.463258 1.110268 1.773270 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 -0.756075 -1.163611 0.295367 2 1 0 -0.665583 -1.250599 1.397735 3 1 0 -1.355462 -2.035893 -0.029971 4 6 0 0.637082 -1.209102 -0.349977 5 1 0 1.138958 -2.166886 -0.118955 6 1 0 0.542812 -1.157916 -1.452992 7 6 0 1.482499 -0.029393 0.158608 8 1 0 2.448312 0.009776 -0.377835 9 1 0 1.744236 -0.185353 1.230728 10 6 0 0.743795 1.270685 0.023316 11 1 0 1.363116 2.165543 0.011024 12 6 0 -0.590692 1.333486 -0.053231 13 1 0 -1.117358 2.287449 -0.136039 14 6 0 -1.487892 0.132329 -0.079869 15 1 0 -1.925781 0.041382 -1.097189 16 1 0 -2.345559 0.286134 0.608205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7254133 4.5428901 2.5582101 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 146.5000333385 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998668 0.008661 -0.003539 -0.050733 Ang= 5.91 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) = -0.585986379218E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 -0.000631956 -0.003811753 -0.001605775 2 1 0.000098933 0.001179187 -0.001697018 3 1 0.000657827 0.000214130 0.000470471 4 6 0.000432292 -0.000394733 0.002298496 5 1 -0.000471448 0.000641070 -0.000326405 6 1 0.000347932 -0.000128342 0.001063046 7 6 0.000805317 -0.000193696 0.000414241 8 1 -0.000004837 0.000208845 -0.000953358 9 1 -0.000714514 0.000524814 -0.001765415 10 6 -0.001685279 -0.000684320 0.001146784 11 1 -0.000162785 -0.000648190 0.000331004 12 6 -0.000240210 0.003859968 -0.001360036 13 1 0.001594650 -0.001091889 0.000345873 14 6 -0.000818373 0.000388710 0.001920219 15 1 0.000300593 -0.000199530 0.000407534 16 1 0.000491858 0.000135728 -0.000689661 ------------------------------------------------------------------- Cartesian Forces: Max 0.003859968 RMS 0.001183348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001946558 RMS 0.000628959 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 DE= -1.67D-03 DEPred=-1.81D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.49D+00 DXNew= 1.1441D+00 4.4651D+00 Trust test= 9.21D-01 RLast= 1.49D+00 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 -1 1 0 0 1 1 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00202 0.01209 0.01461 0.01896 Eigenvalues --- 0.02802 0.03080 0.03556 0.04555 0.04684 Eigenvalues --- 0.05091 0.05413 0.05883 0.06834 0.07932 Eigenvalues --- 0.08228 0.09047 0.09224 0.09440 0.11723 Eigenvalues --- 0.12064 0.15481 0.16033 0.18255 0.18885 Eigenvalues --- 0.20254 0.27493 0.28517 0.29419 0.30071 Eigenvalues --- 0.31727 0.32191 0.32540 0.32686 0.32744 Eigenvalues --- 0.33260 0.33764 0.35007 0.35664 0.37390 Eigenvalues --- 0.49520 0.70351 RFO step: Lambda=-5.63616373D-04 EMin= 7.30952206D-04 Quartic linear search produced a step of 0.08136. Iteration 1 RMS(Cart)= 0.04323360 RMS(Int)= 0.00114535 Iteration 2 RMS(Cart)= 0.00126263 RMS(Int)= 0.00053180 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00053180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09664 -0.00182 -0.00036 -0.00850 -0.00886 2.08778 R2 2.09238 -0.00067 0.00013 -0.00160 -0.00147 2.09091 R3 2.90270 -0.00074 -0.00050 -0.00098 -0.00169 2.90101 R4 2.90048 0.00166 -0.00091 0.00714 0.00600 2.90647 R5 2.08949 -0.00083 0.00010 -0.00199 -0.00189 2.08761 R6 2.09423 -0.00109 -0.00064 -0.00734 -0.00797 2.08626 R7 2.90619 -0.00070 0.00001 -0.00483 -0.00504 2.90115 R8 2.08907 0.00046 0.00057 0.00613 0.00670 2.09577 R9 2.10624 -0.00195 -0.00008 -0.00820 -0.00828 2.09796 R10 2.83723 -0.00022 0.00080 -0.00044 0.00057 2.83780 R11 2.05666 -0.00062 0.00002 -0.00334 -0.00332 2.05334 R12 2.52875 -0.00131 0.00059 -0.00176 -0.00084 2.52791 R13 2.06515 -0.00176 0.00008 -0.00767 -0.00760 2.05755 R14 2.83362 0.00154 -0.00005 0.00347 0.00358 2.83720 R15 2.10003 -0.00048 0.00109 0.00372 0.00481 2.10484 R16 2.09810 -0.00080 -0.00007 -0.00387 -0.00394 2.09416 A1 1.84869 0.00014 0.00054 0.00796 0.00821 1.85689 A2 1.91893 -0.00007 0.00214 0.00187 0.00466 1.92358 A3 1.92622 -0.00071 0.00079 -0.01759 -0.01654 1.90968 A4 1.92218 0.00003 0.00011 -0.01055 -0.00999 1.91220 A5 1.91264 0.00080 0.00015 0.00190 0.00290 1.91554 A6 1.93343 -0.00018 -0.00347 0.01579 0.01051 1.94394 A7 1.92788 0.00008 -0.00044 -0.01016 -0.01009 1.91779 A8 1.91733 -0.00016 0.00080 -0.00041 0.00082 1.91816 A9 1.91445 0.00034 0.00030 0.03298 0.03158 1.94604 A10 1.86144 -0.00004 -0.00067 -0.00745 -0.00848 1.85296 A11 1.92395 0.00019 -0.00045 -0.00705 -0.00668 1.91727 A12 1.91823 -0.00042 0.00046 -0.00933 -0.00890 1.90933 A13 1.92514 -0.00013 -0.00048 -0.00827 -0.00816 1.91698 A14 1.91757 -0.00024 0.00030 0.00072 0.00143 1.91899 A15 1.94332 0.00051 0.00121 0.01002 0.00946 1.95278 A16 1.84063 0.00041 -0.00018 0.00781 0.00740 1.84803 A17 1.93418 -0.00010 -0.00085 -0.00920 -0.00946 1.92472 A18 1.90010 -0.00047 -0.00007 -0.00116 -0.00074 1.89936 A19 2.01863 -0.00075 -0.00199 -0.01634 -0.01775 2.00088 A20 2.13703 0.00101 0.00239 0.01886 0.02007 2.15709 A21 2.12734 -0.00026 -0.00041 -0.00242 -0.00225 2.12509 A22 2.12458 -0.00026 0.00028 -0.00218 -0.00134 2.12324 A23 2.16533 -0.00121 -0.00072 -0.01018 -0.01217 2.15315 A24 1.99276 0.00147 0.00040 0.01299 0.01394 2.00670 A25 1.96787 0.00047 -0.00255 0.01340 0.00890 1.97677 A26 1.92046 -0.00039 -0.00052 -0.01604 -0.01612 1.90434 A27 1.91110 0.00014 0.00136 0.00463 0.00655 1.91765 A28 1.89398 -0.00011 -0.00023 0.00002 0.00041 1.89439 A29 1.91796 -0.00018 0.00243 0.00022 0.00314 1.92109 A30 1.84864 0.00003 -0.00031 -0.00341 -0.00396 1.84468 D1 1.05842 0.00048 0.01081 -0.05603 -0.04521 1.01321 D2 3.10712 0.00038 0.01022 -0.07149 -0.06103 3.04609 D3 -1.06577 -0.00003 0.01147 -0.06235 -0.05108 -1.11685 D4 -0.97229 0.00033 0.00888 -0.06062 -0.05204 -1.02432 D5 1.07641 0.00023 0.00828 -0.07608 -0.06785 1.00856 D6 -3.09648 -0.00018 0.00953 -0.06694 -0.05790 3.12881 D7 -3.09107 -0.00058 0.01100 -0.06639 -0.05590 3.13622 D8 -1.04237 -0.00068 0.01040 -0.08185 -0.07172 -1.11409 D9 1.06793 -0.00109 0.01165 -0.07271 -0.06176 1.00616 D10 1.41023 -0.00015 -0.02630 0.03971 0.01320 1.42343 D11 -2.75592 -0.00024 -0.02881 0.03745 0.00825 -2.74767 D12 -0.73084 -0.00034 -0.02868 0.02683 -0.00197 -0.73281 D13 -2.84359 0.00008 -0.02511 0.04029 0.01526 -2.82833 D14 -0.72656 -0.00001 -0.02762 0.03803 0.01030 -0.71626 D15 1.29852 -0.00012 -0.02750 0.02741 0.00009 1.29861 D16 -0.71920 0.00054 -0.02722 0.03864 0.01157 -0.70763 D17 1.39783 0.00044 -0.02973 0.03638 0.00661 1.40444 D18 -2.86027 0.00034 -0.02961 0.02576 -0.00360 -2.86388 D19 -3.03800 0.00048 0.01004 0.08497 0.09531 -2.94269 D20 1.22334 0.00020 0.01035 0.07986 0.09024 1.31358 D21 -0.88309 0.00062 0.00946 0.07430 0.08396 -0.79912 D22 1.11864 0.00004 0.01068 0.08060 0.09150 1.21014 D23 -0.90320 -0.00024 0.01100 0.07549 0.08642 -0.81677 D24 -3.00963 0.00018 0.01011 0.06993 0.08015 -2.92948 D25 -0.92824 0.00023 0.01150 0.09952 0.11092 -0.81732 D26 -2.95009 -0.00006 0.01182 0.09441 0.10585 -2.84424 D27 1.22667 0.00037 0.01093 0.08885 0.09957 1.32625 D28 -2.76983 -0.00036 -0.01493 -0.04144 -0.05644 -2.82627 D29 0.39211 -0.00051 -0.01314 -0.04704 -0.06026 0.33185 D30 -0.62007 -0.00023 -0.01528 -0.05155 -0.06703 -0.68710 D31 2.54186 -0.00038 -0.01349 -0.05715 -0.07085 2.47101 D32 1.39670 -0.00006 -0.01602 -0.04795 -0.06382 1.33289 D33 -1.72455 -0.00022 -0.01423 -0.05355 -0.06764 -1.79219 D34 3.12484 0.00007 -0.00350 -0.01256 -0.01607 3.10876 D35 -0.05333 0.00023 -0.00517 0.00992 0.00471 -0.04861 D36 0.00484 -0.00009 -0.00160 -0.01837 -0.02001 -0.01517 D37 3.10986 0.00007 -0.00327 0.00412 0.00077 3.11064 D38 0.21901 -0.00021 0.02609 -0.00528 0.02065 0.23966 D39 -1.91300 0.00005 0.02869 0.00622 0.03498 -1.87802 D40 2.35623 0.00017 0.02789 0.01016 0.03777 2.39401 D41 -2.95668 -0.00009 0.02454 0.01544 0.03992 -2.91676 D42 1.19449 0.00017 0.02714 0.02694 0.05425 1.24874 D43 -0.81946 0.00029 0.02633 0.03088 0.05704 -0.76241 Item Value Threshold Converged? Maximum Force 0.001947 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.172554 0.001800 NO RMS Displacement 0.043168 0.001200 NO Predicted change in Energy=-3.495210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731783 -1.211895 0.237784 2 1 0 -0.689353 -1.356043 1.332323 3 1 0 -1.287517 -2.077491 -0.169851 4 6 0 0.686383 -1.188800 -0.349544 5 1 0 1.210023 -2.130059 -0.104132 6 1 0 0.636110 -1.143292 -1.451460 7 6 0 1.492747 0.008142 0.173919 8 1 0 2.426983 0.118303 -0.413468 9 1 0 1.812169 -0.178929 1.220579 10 6 0 0.697314 1.281119 0.130201 11 1 0 1.291503 2.188893 0.189725 12 6 0 -0.637188 1.317426 0.044973 13 1 0 -1.184372 2.258753 0.045755 14 6 0 -1.490537 0.088239 -0.077673 15 1 0 -1.888238 0.035414 -1.116745 16 1 0 -2.378828 0.174864 0.579216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104805 0.000000 3 H 1.106464 1.770541 0.000000 4 C 1.535150 2.179288 2.172174 0.000000 5 H 2.174981 2.504023 2.498957 1.104714 0.000000 6 H 2.174715 3.090560 2.493108 1.104000 1.765893 7 C 2.537933 2.822137 3.492550 1.535222 2.174660 8 H 3.488748 3.864328 4.321848 2.177681 2.575231 9 H 2.916264 2.766892 3.891771 2.180027 2.433998 10 C 2.875588 3.212874 3.912779 2.516103 3.457443 11 H 3.957443 4.218517 4.998266 3.473585 4.329704 12 C 2.538422 2.967731 3.463313 2.861583 3.914023 13 H 3.505297 3.868727 4.342826 3.942285 5.001726 14 C 1.538040 2.171620 2.177177 2.538449 3.494935 15 H 2.174377 3.061276 2.392037 2.952283 3.913296 16 H 2.180007 2.401077 2.612501 3.481048 4.319662 6 7 8 9 10 6 H 0.000000 7 C 2.168290 0.000000 8 H 2.424103 1.109034 0.000000 9 H 3.074557 1.110191 1.771003 0.000000 10 C 2.895369 1.501697 2.153943 2.136250 0.000000 11 H 3.771801 2.190074 2.437314 2.634451 1.086581 12 C 3.148926 2.503492 3.322229 3.101689 1.337713 13 H 4.138806 3.499806 4.223068 4.037544 2.122179 14 C 2.815419 2.994945 3.932000 3.558750 2.500573 15 H 2.806014 3.619063 4.372940 4.382013 3.129174 16 H 3.866656 3.896299 4.907590 4.254523 3.299706 11 12 13 14 15 11 H 0.000000 12 C 2.121380 0.000000 13 H 2.481041 1.088810 0.000000 14 C 3.496283 1.501382 2.195473 0.000000 15 H 4.056487 2.135010 2.605776 1.113835 0.000000 16 H 4.204681 2.150389 2.460467 1.108182 1.770991 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 -0.729676 -1.190993 0.287820 2 1 0 -0.676785 -1.274287 1.388210 3 1 0 -1.288411 -2.078069 -0.065977 4 6 0 0.682864 -1.199861 -0.313292 5 1 0 1.209686 -2.125863 -0.021107 6 1 0 0.622155 -1.215467 -1.415512 7 6 0 1.492997 0.024574 0.135428 8 1 0 2.421546 0.102431 -0.465980 9 1 0 1.822456 -0.104112 1.187768 10 6 0 0.695983 1.292840 0.028825 11 1 0 1.289848 2.202768 0.032361 12 6 0 -0.639297 1.323808 -0.045638 13 1 0 -1.187340 2.263503 -0.091798 14 6 0 -1.492602 0.089355 -0.091944 15 1 0 -1.900037 -0.021099 -1.122683 16 1 0 -2.374737 0.211850 0.567525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7086525 4.5284492 2.5338386 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 146.3534139218 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.002159 0.001354 -0.016177 Ang= 1.88 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) = -0.601145973039E-02 A.U. after 12 cycles NFock= 11 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 -0.000431688 0.000883753 -0.001208723 2 1 0.001007762 -0.000064715 0.000602963 3 1 -0.000155001 0.000189548 0.000729824 4 6 0.000468986 -0.001515955 0.001611431 5 1 0.000213266 -0.000579381 -0.000000661 6 1 -0.000760935 0.000219083 -0.001467665 7 6 -0.001153193 0.001047965 -0.000627312 8 1 -0.000698689 -0.000004642 0.000303781 9 1 -0.000175390 0.000284573 0.000078195 10 6 -0.000191737 -0.000279681 0.000561431 11 1 0.000147248 0.001110028 0.000524787 12 6 0.001068151 -0.001675671 0.000361427 13 1 0.000089113 -0.000289077 -0.000525603 14 6 -0.000392448 -0.000067866 -0.002206869 15 1 0.000453837 0.000870364 0.001108092 16 1 0.000510719 -0.000128325 0.000154902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206869 RMS 0.000792273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539732 RMS 0.000510426 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 20 21 DE= -1.52D-04 DEPred=-3.50D-04 R= 4.34D-01 Trust test= 4.34D-01 RLast= 3.91D-01 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 0 -1 1 0 0 1 1 0 0 0 -1 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00068 0.00352 0.01166 0.01467 0.01919 Eigenvalues --- 0.02849 0.03032 0.03608 0.04350 0.04677 Eigenvalues --- 0.04884 0.05421 0.05743 0.07372 0.08158 Eigenvalues --- 0.08422 0.09120 0.09445 0.09529 0.11832 Eigenvalues --- 0.12181 0.15740 0.15952 0.18542 0.19292 Eigenvalues --- 0.20778 0.27473 0.28707 0.29060 0.30187 Eigenvalues --- 0.31464 0.32264 0.32379 0.32690 0.32754 Eigenvalues --- 0.33173 0.34267 0.34999 0.35660 0.37839 Eigenvalues --- 0.49829 0.69437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-6.51130379D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68825 0.31175 Iteration 1 RMS(Cart)= 0.06286365 RMS(Int)= 0.00211300 Iteration 2 RMS(Cart)= 0.00261347 RMS(Int)= 0.00050893 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00050892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08778 0.00064 0.00276 -0.00326 -0.00050 2.08728 R2 2.09091 -0.00034 0.00046 0.00153 0.00199 2.09290 R3 2.90101 -0.00066 0.00053 -0.00162 -0.00107 2.89994 R4 2.90647 -0.00031 -0.00187 0.00466 0.00234 2.90882 R5 2.08761 0.00059 0.00059 0.00491 0.00549 2.09310 R6 2.08626 0.00151 0.00249 0.00178 0.00426 2.09052 R7 2.90115 0.00074 0.00157 0.00040 0.00219 2.90333 R8 2.09577 -0.00075 -0.00209 -0.00046 -0.00255 2.09322 R9 2.09796 -0.00002 0.00258 -0.00523 -0.00265 2.09531 R10 2.83780 -0.00090 -0.00018 -0.00448 -0.00426 2.83354 R11 2.05334 0.00104 0.00104 0.00421 0.00524 2.05859 R12 2.52791 -0.00154 0.00026 -0.00734 -0.00697 2.52094 R13 2.05755 -0.00030 0.00237 -0.00341 -0.00104 2.05651 R14 2.83720 -0.00104 -0.00112 0.00164 0.00025 2.83745 R15 2.10484 -0.00124 -0.00150 0.00187 0.00037 2.10521 R16 2.09416 -0.00033 0.00123 -0.00194 -0.00071 2.09345 A1 1.85689 -0.00002 -0.00256 -0.00016 -0.00300 1.85389 A2 1.92358 -0.00045 -0.00145 -0.01039 -0.01144 1.91214 A3 1.90968 0.00030 0.00516 -0.00138 0.00391 1.91359 A4 1.91220 0.00012 0.00311 0.01489 0.01878 1.93098 A5 1.91554 0.00001 -0.00091 0.01489 0.01479 1.93034 A6 1.94394 0.00004 -0.00328 -0.01691 -0.02221 1.92173 A7 1.91779 0.00030 0.00315 0.00728 0.01080 1.92860 A8 1.91816 -0.00011 -0.00026 -0.00429 -0.00431 1.91384 A9 1.94604 -0.00100 -0.00985 -0.00208 -0.01295 1.93309 A10 1.85296 -0.00007 0.00264 -0.00108 0.00143 1.85440 A11 1.91727 0.00051 0.00208 0.00105 0.00362 1.92089 A12 1.90933 0.00043 0.00277 -0.00086 0.00206 1.91139 A13 1.91698 -0.00016 0.00254 0.00155 0.00435 1.92133 A14 1.91899 -0.00022 -0.00044 -0.00421 -0.00453 1.91447 A15 1.95278 0.00099 -0.00295 0.01862 0.01499 1.96777 A16 1.84803 0.00021 -0.00231 0.00142 -0.00100 1.84703 A17 1.92472 -0.00045 0.00295 -0.00476 -0.00168 1.92304 A18 1.89936 -0.00042 0.00023 -0.01382 -0.01341 1.88595 A19 2.00088 0.00096 0.00553 -0.00289 0.00313 2.00401 A20 2.15709 -0.00098 -0.00626 0.00581 -0.00145 2.15565 A21 2.12509 0.00002 0.00070 -0.00289 -0.00168 2.12341 A22 2.12324 -0.00036 0.00042 -0.00227 -0.00100 2.12224 A23 2.15315 0.00096 0.00380 -0.00473 -0.00258 2.15058 A24 2.00670 -0.00059 -0.00434 0.00709 0.00358 2.01028 A25 1.97677 -0.00017 -0.00278 -0.02032 -0.02527 1.95150 A26 1.90434 0.00061 0.00503 0.01293 0.01823 1.92257 A27 1.91765 -0.00009 -0.00204 0.00470 0.00346 1.92110 A28 1.89439 -0.00003 -0.00013 -0.00340 -0.00279 1.89160 A29 1.92109 -0.00034 -0.00098 0.00536 0.00512 1.92621 A30 1.84468 0.00006 0.00123 0.00230 0.00315 1.84784 D1 1.01321 -0.00013 0.01410 0.05563 0.06974 1.08294 D2 3.04609 -0.00010 0.01903 0.05607 0.07527 3.12136 D3 -1.11685 -0.00030 0.01592 0.05068 0.06649 -1.05036 D4 -1.02432 0.00009 0.01622 0.05309 0.06910 -0.95522 D5 1.00856 0.00012 0.02115 0.05353 0.07463 1.08319 D6 3.12881 -0.00009 0.01805 0.04813 0.06585 -3.08852 D7 3.13622 -0.00004 0.01743 0.03536 0.05260 -3.09437 D8 -1.11409 -0.00001 0.02236 0.03580 0.05813 -1.05596 D9 1.00616 -0.00021 0.01926 0.03040 0.04935 1.05551 D10 1.42343 -0.00084 -0.00412 -0.14541 -0.14949 1.27394 D11 -2.74767 -0.00057 -0.00257 -0.15402 -0.15710 -2.90478 D12 -0.73281 -0.00021 0.00061 -0.14135 -0.14078 -0.87359 D13 -2.82833 -0.00069 -0.00476 -0.13788 -0.14225 -2.97058 D14 -0.71626 -0.00042 -0.00321 -0.14649 -0.14986 -0.86611 D15 1.29861 -0.00006 -0.00003 -0.13382 -0.13354 1.16507 D16 -0.70763 -0.00050 -0.00361 -0.12017 -0.12342 -0.83106 D17 1.40444 -0.00023 -0.00206 -0.12878 -0.13103 1.27341 D18 -2.86388 0.00013 0.00112 -0.11610 -0.11471 -2.97859 D19 -2.94269 0.00010 -0.02971 0.06673 0.03713 -2.90556 D20 1.31358 0.00007 -0.02813 0.06655 0.03846 1.35203 D21 -0.79912 0.00009 -0.02618 0.07456 0.04865 -0.75047 D22 1.21014 0.00004 -0.02852 0.05817 0.02969 1.23983 D23 -0.81677 0.00002 -0.02694 0.05799 0.03101 -0.78576 D24 -2.92948 0.00003 -0.02499 0.06600 0.04121 -2.88827 D25 -0.81732 -0.00041 -0.03458 0.05937 0.02469 -0.79263 D26 -2.84424 -0.00044 -0.03300 0.05919 0.02601 -2.81823 D27 1.32625 -0.00042 -0.03104 0.06720 0.03621 1.36245 D28 -2.82627 -0.00018 0.01760 -0.09666 -0.07940 -2.90567 D29 0.33185 -0.00016 0.01879 -0.09832 -0.07973 0.25212 D30 -0.68710 -0.00002 0.02090 -0.08513 -0.06443 -0.75153 D31 2.47101 0.00000 0.02209 -0.08678 -0.06475 2.40626 D32 1.33289 -0.00026 0.01990 -0.09401 -0.07414 1.25874 D33 -1.79219 -0.00025 0.02109 -0.09567 -0.07447 -1.86665 D34 3.10876 0.00014 0.00501 0.00022 0.00480 3.11356 D35 -0.04861 0.00028 -0.00147 0.00687 0.00499 -0.04362 D36 -0.01517 0.00015 0.00624 -0.00156 0.00441 -0.01076 D37 3.11064 0.00029 -0.00024 0.00510 0.00460 3.11524 D38 0.23966 0.00003 -0.00644 0.10688 0.10004 0.33970 D39 -1.87802 -0.00060 -0.01090 0.10616 0.09530 -1.78273 D40 2.39401 -0.00047 -0.01178 0.10241 0.09032 2.48433 D41 -2.91676 0.00016 -0.01245 0.11306 0.10018 -2.81657 D42 1.24874 -0.00047 -0.01691 0.11234 0.09544 1.34419 D43 -0.76241 -0.00034 -0.01778 0.10859 0.09047 -0.67194 Item Value Threshold Converged? Maximum Force 0.001540 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.240684 0.001800 NO RMS Displacement 0.063215 0.001200 NO Predicted change in Energy=-2.124344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730520 -1.199882 0.267763 2 1 0 -0.647889 -1.258553 1.367646 3 1 0 -1.297129 -2.097490 -0.048218 4 6 0 0.672670 -1.199597 -0.353524 5 1 0 1.203200 -2.141898 -0.113871 6 1 0 0.591398 -1.161927 -1.456148 7 6 0 1.487548 0.004737 0.142471 8 1 0 2.392460 0.135254 -0.482884 9 1 0 1.855634 -0.190860 1.169929 10 6 0 0.689248 1.273741 0.168480 11 1 0 1.278286 2.182166 0.288877 12 6 0 -0.640858 1.309188 0.072647 13 1 0 -1.191181 2.246805 0.120887 14 6 0 -1.484181 0.082979 -0.126755 15 1 0 -1.787887 0.035831 -1.197551 16 1 0 -2.425384 0.164152 0.451851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104541 0.000000 3 H 1.107516 1.769180 0.000000 4 C 1.534581 2.170202 2.186214 0.000000 5 H 2.184562 2.530162 2.501586 1.107622 0.000000 6 H 2.172735 3.085284 2.534577 1.106257 1.770975 7 C 2.527178 2.767137 3.494303 1.536378 2.180506 8 H 3.478371 3.822418 4.334415 2.180880 2.595367 9 H 2.918942 2.728862 3.880597 2.176663 2.424945 10 C 2.853841 3.104585 3.918910 2.527878 3.465611 11 H 3.933700 4.088085 5.006181 3.495107 4.343428 12 C 2.518242 2.875825 3.471420 2.863736 3.917312 13 H 3.480436 3.759935 4.348876 3.946733 5.004886 14 C 1.539280 2.175391 2.189887 2.519610 3.488877 15 H 2.189099 3.091158 2.472421 2.879758 3.855317 16 H 2.183356 2.454029 2.576442 3.479423 4.336419 6 7 8 9 10 6 H 0.000000 7 C 2.172504 0.000000 8 H 2.423581 1.107686 0.000000 9 H 3.072059 1.108790 1.768142 0.000000 10 C 2.929415 1.499444 2.149735 2.123303 0.000000 11 H 3.834043 2.192355 2.454963 2.596312 1.089356 12 C 3.156276 2.497315 3.299659 3.112338 1.334025 13 H 4.157413 3.493268 4.203054 4.040517 2.117812 14 C 2.761359 2.984925 3.893315 3.593152 2.495770 15 H 2.676284 3.539082 4.242161 4.351045 3.087824 16 H 3.807876 3.928380 4.907768 4.355317 3.318496 11 12 13 14 15 11 H 0.000000 12 C 2.119425 0.000000 13 H 2.476018 1.088259 0.000000 14 C 3.494361 1.501513 2.197571 0.000000 15 H 4.027113 2.133194 2.642489 1.114031 0.000000 16 H 4.220914 2.153935 2.443407 1.107807 1.772962 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 -0.689194 -1.192298 0.331740 2 1 0 -0.593022 -1.174206 1.431937 3 1 0 -1.231030 -2.125877 0.083878 4 6 0 0.706585 -1.191448 -0.306021 5 1 0 1.268628 -2.098987 -0.010546 6 1 0 0.612393 -1.230628 -1.407564 7 6 0 1.488965 0.067655 0.097713 8 1 0 2.382651 0.183043 -0.546477 9 1 0 1.873912 -0.047053 1.131189 10 6 0 0.652002 1.310809 0.048802 11 1 0 1.213827 2.242675 0.100525 12 6 0 -0.679512 1.299485 -0.032214 13 1 0 -1.258112 2.221153 -0.039899 14 6 0 -1.486470 0.037691 -0.138216 15 1 0 -1.800004 -0.090657 -1.199483 16 1 0 -2.423496 0.129168 0.445610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7159021 4.5524839 2.5540509 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 146.5163735926 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.004247 -0.001293 -0.014704 Ang= 1.76 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) = -0.603990770708E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 -0.001251691 0.000082845 -0.002120678 2 1 -0.000338126 -0.000051746 0.001205688 3 1 0.000794412 0.001802083 -0.000125928 4 6 0.000969609 -0.001764068 -0.000167355 5 1 -0.000877538 0.001165935 -0.000135459 6 1 -0.000057208 -0.000190886 -0.000404650 7 6 0.000674923 -0.000166385 0.000400683 8 1 -0.000293919 -0.000238851 -0.000411078 9 1 0.000824614 -0.000607839 0.001101732 10 6 0.003570080 0.001275319 -0.000422096 11 1 -0.000095257 -0.000131852 0.000338077 12 6 -0.004171936 0.000318338 -0.000298540 13 1 -0.000382962 0.000008678 -0.000460310 14 6 -0.000415111 -0.000690795 -0.000302841 15 1 0.000469519 -0.000525060 0.001808976 16 1 0.000580593 -0.000285717 -0.000006221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171936 RMS 0.001106423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004347990 RMS 0.000709285 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 21 22 DE= -2.84D-05 DEPred=-2.12D-04 R= 1.34D-01 Trust test= 1.34D-01 RLast= 5.59D-01 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 1 0 -1 1 0 0 1 1 0 0 0 -1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00125 0.00372 0.01092 0.01459 0.01881 Eigenvalues --- 0.02887 0.03061 0.03934 0.04375 0.04667 Eigenvalues --- 0.04890 0.05412 0.05722 0.07212 0.08011 Eigenvalues --- 0.08256 0.09302 0.09337 0.09531 0.11770 Eigenvalues --- 0.12068 0.15608 0.15989 0.18352 0.18893 Eigenvalues --- 0.20519 0.27859 0.28812 0.29018 0.30699 Eigenvalues --- 0.31534 0.32299 0.32379 0.32674 0.32772 Eigenvalues --- 0.33079 0.34186 0.34938 0.35717 0.37219 Eigenvalues --- 0.52274 0.70353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-8.29460276D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44500 0.35671 0.19829 Iteration 1 RMS(Cart)= 0.03754123 RMS(Int)= 0.00073892 Iteration 2 RMS(Cart)= 0.00092726 RMS(Int)= 0.00018711 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00018711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08728 0.00118 0.00203 0.00230 0.00433 2.09161 R2 2.09290 -0.00183 -0.00081 -0.00333 -0.00414 2.08876 R3 2.89994 0.00033 0.00093 -0.00015 0.00076 2.90070 R4 2.90882 -0.00169 -0.00249 -0.00063 -0.00310 2.90572 R5 2.09310 -0.00144 -0.00267 -0.00160 -0.00427 2.08883 R6 2.09052 0.00040 -0.00079 0.00260 0.00182 2.09234 R7 2.90333 0.00077 -0.00021 0.00196 0.00186 2.90519 R8 2.09322 -0.00004 0.00008 -0.00030 -0.00021 2.09301 R9 2.09531 0.00140 0.00311 0.00052 0.00364 2.09894 R10 2.83354 0.00168 0.00225 0.00024 0.00250 2.83604 R11 2.05859 -0.00012 -0.00225 0.00083 -0.00142 2.05717 R12 2.52094 0.00435 0.00403 0.00183 0.00581 2.52675 R13 2.05651 0.00018 0.00208 -0.00117 0.00091 2.05742 R14 2.83745 -0.00018 -0.00085 -0.00017 -0.00109 2.83636 R15 2.10521 -0.00184 -0.00116 -0.00426 -0.00542 2.09980 R16 2.09345 -0.00052 0.00117 -0.00196 -0.00079 2.09267 A1 1.85389 0.00028 0.00004 0.00157 0.00165 1.85554 A2 1.91214 -0.00005 0.00543 -0.00532 0.00000 1.91214 A3 1.91359 -0.00028 0.00111 -0.00255 -0.00139 1.91220 A4 1.93098 -0.00024 -0.00844 0.00173 -0.00687 1.92411 A5 1.93034 -0.00069 -0.00879 0.00075 -0.00830 1.92204 A6 1.92173 0.00094 0.01024 0.00357 0.01436 1.93609 A7 1.92860 -0.00007 -0.00400 0.00007 -0.00410 1.92450 A8 1.91384 -0.00020 0.00223 -0.00310 -0.00104 1.91281 A9 1.93309 0.00013 0.00092 -0.00067 0.00085 1.93394 A10 1.85440 0.00002 0.00089 0.00158 0.00257 1.85696 A11 1.92089 -0.00004 -0.00068 0.00205 0.00110 1.92198 A12 1.91139 0.00015 0.00062 0.00012 0.00070 1.91209 A13 1.92133 -0.00038 -0.00080 -0.00422 -0.00529 1.91604 A14 1.91447 0.00008 0.00223 0.00021 0.00230 1.91676 A15 1.96777 -0.00035 -0.01020 0.00384 -0.00565 1.96212 A16 1.84703 0.00002 -0.00091 0.00218 0.00139 1.84842 A17 1.92304 0.00030 0.00281 -0.00246 0.00013 1.92318 A18 1.88595 0.00038 0.00759 0.00044 0.00780 1.89375 A19 2.00401 0.00028 0.00178 0.00153 0.00304 2.00705 A20 2.15565 -0.00056 -0.00318 -0.00097 -0.00360 2.15205 A21 2.12341 0.00028 0.00138 -0.00054 0.00056 2.12397 A22 2.12224 0.00069 0.00082 -0.00009 0.00051 2.12275 A23 2.15058 -0.00061 0.00385 0.00028 0.00460 2.15518 A24 2.01028 -0.00009 -0.00475 -0.00015 -0.00512 2.00516 A25 1.95150 0.00063 0.01226 0.00130 0.01408 1.96558 A26 1.92257 -0.00079 -0.00692 0.00017 -0.00682 1.91575 A27 1.92110 -0.00021 -0.00322 -0.00217 -0.00558 1.91553 A28 1.89160 0.00011 0.00147 0.00021 0.00149 1.89308 A29 1.92621 0.00001 -0.00346 -0.00108 -0.00467 1.92154 A30 1.84784 0.00022 -0.00097 0.00162 0.00074 1.84857 D1 1.08294 0.00007 -0.02974 0.00027 -0.02943 1.05352 D2 3.12136 -0.00007 -0.02967 0.00039 -0.02933 3.09203 D3 -1.05036 0.00007 -0.02677 -0.00192 -0.02859 -1.07895 D4 -0.95522 -0.00011 -0.02803 0.00053 -0.02742 -0.98264 D5 1.08319 -0.00025 -0.02797 0.00065 -0.02732 1.05587 D6 -3.08852 -0.00011 -0.02507 -0.00167 -0.02659 -3.11511 D7 -3.09437 0.00028 -0.01811 -0.00402 -0.02200 -3.11637 D8 -1.05596 0.00014 -0.01804 -0.00390 -0.02190 -1.07786 D9 1.05551 0.00028 -0.01514 -0.00621 -0.02116 1.03435 D10 1.27394 0.00044 0.08035 -0.00191 0.07846 1.35240 D11 -2.90478 0.00045 0.08556 -0.00067 0.08501 -2.81977 D12 -0.87359 0.00013 0.07852 0.00012 0.07868 -0.79492 D13 -2.97058 0.00020 0.07592 -0.00108 0.07479 -2.89579 D14 -0.86611 0.00022 0.08113 0.00016 0.08134 -0.78478 D15 1.16507 -0.00010 0.07410 0.00095 0.07501 1.24008 D16 -0.83106 0.00008 0.06621 0.00404 0.07020 -0.76086 D17 1.27341 0.00010 0.07141 0.00528 0.07674 1.35015 D18 -2.97859 -0.00022 0.06438 0.00608 0.07041 -2.90818 D19 -2.90556 0.00015 -0.03951 0.01255 -0.02704 -2.93259 D20 1.35203 0.00030 -0.03924 0.01222 -0.02699 1.32505 D21 -0.75047 -0.00001 -0.04365 0.00897 -0.03475 -0.78522 D22 1.23983 0.00018 -0.03462 0.01152 -0.02317 1.21666 D23 -0.78576 0.00033 -0.03435 0.01118 -0.02312 -0.80889 D24 -2.88827 0.00002 -0.03876 0.00794 -0.03088 -2.91915 D25 -0.79263 0.00009 -0.03570 0.00834 -0.02733 -0.81996 D26 -2.81823 0.00024 -0.03542 0.00800 -0.02728 -2.84550 D27 1.36245 -0.00007 -0.03984 0.00476 -0.03504 1.32742 D28 -2.90567 0.00016 0.05526 -0.01052 0.04488 -2.86079 D29 0.25212 0.00037 0.05620 -0.01175 0.04457 0.29669 D30 -0.75153 -0.00038 0.04905 -0.01507 0.03410 -0.71743 D31 2.40626 -0.00016 0.04999 -0.01630 0.03380 2.44005 D32 1.25874 0.00002 0.05380 -0.01354 0.04023 1.29897 D33 -1.86665 0.00023 0.05474 -0.01477 0.03992 -1.82673 D34 3.11356 -0.00001 0.00052 0.00913 0.00975 3.12331 D35 -0.04362 -0.00001 -0.00370 0.01282 0.00925 -0.03438 D36 -0.01076 0.00022 0.00152 0.00780 0.00940 -0.00136 D37 3.11524 0.00022 -0.00271 0.01149 0.00890 3.12414 D38 0.33970 -0.00043 -0.05962 -0.00898 -0.06849 0.27121 D39 -1.78273 0.00008 -0.05983 -0.01016 -0.06998 -1.85271 D40 2.48433 -0.00025 -0.05762 -0.01164 -0.06916 2.41516 D41 -2.81657 -0.00042 -0.06352 -0.00551 -0.06892 -2.88549 D42 1.34419 0.00009 -0.06373 -0.00669 -0.07041 1.27378 D43 -0.67194 -0.00024 -0.06152 -0.00816 -0.06959 -0.74154 Item Value Threshold Converged? Maximum Force 0.004348 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.150066 0.001800 NO RMS Displacement 0.037531 0.001200 NO Predicted change in Energy=-1.502123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729422 -1.206203 0.249547 2 1 0 -0.659656 -1.308675 1.349418 3 1 0 -1.292479 -2.087086 -0.109273 4 6 0 0.681047 -1.194689 -0.355940 5 1 0 1.206743 -2.137950 -0.119885 6 1 0 0.610903 -1.143763 -1.459760 7 6 0 1.488860 0.005451 0.164240 8 1 0 2.412619 0.123668 -0.435272 9 1 0 1.824267 -0.188969 1.205100 10 6 0 0.695317 1.279179 0.149598 11 1 0 1.284980 2.189583 0.241924 12 6 0 -0.637681 1.312600 0.050465 13 1 0 -1.187420 2.252317 0.059356 14 6 0 -1.487848 0.084861 -0.100139 15 1 0 -1.851156 0.034843 -1.149040 16 1 0 -2.393655 0.169479 0.531263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106835 0.000000 3 H 1.105324 1.770358 0.000000 4 C 1.534982 2.172262 2.179914 0.000000 5 H 2.180222 2.515948 2.499762 1.105360 0.000000 6 H 2.173040 3.087556 2.517248 1.107219 1.771637 7 C 2.529062 2.783468 3.491327 1.537362 2.180478 8 H 3.479936 3.830874 4.326830 2.177774 2.582348 9 H 2.910184 2.728450 3.878728 2.180657 2.436277 10 C 2.866530 3.157928 3.917919 2.525034 3.465682 11 H 3.948320 4.152825 5.005650 3.489337 4.343336 12 C 2.528323 2.925550 3.465854 2.861940 3.916275 13 H 3.493893 3.824062 4.343949 3.942776 5.003857 14 C 1.537640 2.174640 2.180736 2.531163 3.493150 15 H 2.180488 3.076850 2.428131 2.924518 3.889850 16 H 2.177507 2.420964 2.591324 3.478775 4.325631 6 7 8 9 10 6 H 0.000000 7 C 2.174598 0.000000 8 H 2.429432 1.107574 0.000000 9 H 3.079831 1.110714 1.770514 0.000000 10 C 2.909950 1.500769 2.150907 2.131682 0.000000 11 H 3.802802 2.195002 2.449116 2.622222 1.088605 12 C 3.142206 2.498752 3.309657 3.106297 1.337097 13 H 4.132195 3.495980 4.211422 4.042630 2.121282 14 C 2.786188 2.989480 3.915030 3.570537 2.500995 15 H 2.747252 3.589049 4.324018 4.370446 3.117589 16 H 3.836163 3.903272 4.902709 4.286421 3.304369 11 12 13 14 15 11 H 0.000000 12 C 2.121881 0.000000 13 H 2.479924 1.088742 0.000000 14 C 3.497919 1.500936 2.193983 0.000000 15 H 4.051300 2.131665 2.611121 1.111165 0.000000 16 H 4.206767 2.149729 2.452736 1.107391 1.770833 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 -0.709660 -1.191231 0.307858 2 1 0 -0.625108 -1.225907 1.410914 3 1 0 -1.264269 -2.099842 0.010243 4 6 0 0.693060 -1.197172 -0.315449 5 1 0 1.235115 -2.117132 -0.029671 6 1 0 0.608825 -1.214187 -1.419328 7 6 0 1.489734 0.043197 0.120757 8 1 0 2.404365 0.137471 -0.496726 9 1 0 1.840490 -0.083199 1.167026 10 6 0 0.677800 1.302746 0.039473 11 1 0 1.255356 2.225036 0.068975 12 6 0 -0.656645 1.311898 -0.044213 13 1 0 -1.219721 2.242834 -0.084988 14 6 0 -1.490792 0.065798 -0.109332 15 1 0 -1.866019 -0.052640 -1.148498 16 1 0 -2.390011 0.176145 0.527491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7088947 4.5415861 2.5439615 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 146.4298496123 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.002449 0.000070 0.008172 Ang= -0.98 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) = -0.617633215762E-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 -0.000007181 0.000027700 -0.000133415 2 1 -0.000064415 0.000038897 0.000088167 3 1 0.000091653 0.000315070 0.000062023 4 6 -0.000028817 -0.000030559 0.000094004 5 1 -0.000149448 0.000322464 -0.000097808 6 1 0.000082756 -0.000032117 0.000128713 7 6 -0.000018738 -0.000172561 0.000007558 8 1 -0.000062491 0.000015161 -0.000122528 9 1 0.000040601 -0.000069184 -0.000052457 10 6 -0.000192734 -0.000039378 -0.000117244 11 1 -0.000081579 -0.000112061 0.000184296 12 6 0.000022883 0.000110961 0.000250478 13 1 0.000045207 -0.000066669 -0.000212200 14 6 0.000346529 -0.000250246 -0.000482181 15 1 0.000034488 -0.000042758 0.000233350 16 1 -0.000058714 -0.000014720 0.000169243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482181 RMS 0.000152118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382826 RMS 0.000099791 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 20 21 22 23 DE= -1.36D-04 DEPred=-1.50D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 1.9242D+00 9.7927D-01 Trust test= 9.08D-01 RLast= 3.26D-01 DXMaxT set to 1.14D+00 ITU= 1 0 0 1 1 1 0 -1 1 0 0 1 1 0 0 0 -1 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00126 0.00361 0.00978 0.01457 0.01826 Eigenvalues --- 0.02911 0.03050 0.04018 0.04413 0.04703 Eigenvalues --- 0.04956 0.05411 0.05727 0.07351 0.08066 Eigenvalues --- 0.08372 0.09299 0.09375 0.09500 0.11788 Eigenvalues --- 0.12123 0.15711 0.15990 0.18524 0.18988 Eigenvalues --- 0.20856 0.27888 0.28863 0.29099 0.30249 Eigenvalues --- 0.31559 0.32149 0.32447 0.32680 0.32818 Eigenvalues --- 0.33092 0.34217 0.34935 0.35784 0.37476 Eigenvalues --- 0.51736 0.71510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-2.19093030D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13513 -0.02419 -0.04916 -0.06179 Iteration 1 RMS(Cart)= 0.00725532 RMS(Int)= 0.00004740 Iteration 2 RMS(Cart)= 0.00003512 RMS(Int)= 0.00003828 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09161 0.00008 -0.00002 0.00065 0.00063 2.09224 R2 2.08876 -0.00032 -0.00043 -0.00090 -0.00133 2.08743 R3 2.90070 -0.00018 -0.00012 -0.00026 -0.00037 2.90032 R4 2.90572 -0.00038 0.00021 -0.00170 -0.00149 2.90422 R5 2.08883 -0.00037 -0.00008 -0.00097 -0.00105 2.08777 R6 2.09234 -0.00014 0.00023 -0.00024 -0.00001 2.09233 R7 2.90519 -0.00031 0.00018 -0.00072 -0.00056 2.90463 R8 2.09301 0.00002 0.00010 0.00033 0.00043 2.09344 R9 2.09894 -0.00002 -0.00031 0.00003 -0.00029 2.09866 R10 2.83604 -0.00002 -0.00010 0.00055 0.00045 2.83649 R11 2.05717 -0.00012 0.00018 -0.00030 -0.00011 2.05705 R12 2.52675 -0.00021 -0.00004 0.00017 0.00014 2.52689 R13 2.05742 -0.00008 -0.00046 -0.00019 -0.00065 2.05678 R14 2.83636 -0.00012 0.00010 -0.00037 -0.00025 2.83611 R15 2.09980 -0.00023 -0.00039 -0.00042 -0.00081 2.09898 R16 2.09267 0.00014 -0.00043 0.00059 0.00016 2.09283 A1 1.85554 0.00001 0.00040 0.00024 0.00062 1.85616 A2 1.91214 0.00007 -0.00098 0.00237 0.00141 1.91355 A3 1.91220 -0.00001 -0.00078 0.00026 -0.00052 1.91168 A4 1.92411 0.00003 0.00054 -0.00005 0.00052 1.92463 A5 1.92204 -0.00009 0.00070 -0.00144 -0.00069 1.92135 A6 1.93609 -0.00001 0.00013 -0.00128 -0.00125 1.93484 A7 1.92450 0.00004 0.00002 0.00027 0.00033 1.92482 A8 1.91281 0.00001 -0.00057 0.00088 0.00036 1.91316 A9 1.93394 0.00001 0.00063 0.00014 0.00065 1.93459 A10 1.85696 -0.00002 -0.00002 -0.00070 -0.00074 1.85622 A11 1.92198 -0.00005 0.00014 -0.00046 -0.00027 1.92171 A12 1.91209 0.00001 -0.00023 -0.00017 -0.00038 1.91170 A13 1.91604 0.00001 -0.00074 -0.00086 -0.00154 1.91450 A14 1.91676 -0.00006 -0.00010 0.00029 0.00022 1.91698 A15 1.96212 -0.00005 0.00148 -0.00034 0.00099 1.96311 A16 1.84842 0.00002 0.00053 0.00048 0.00100 1.84941 A17 1.92318 0.00000 -0.00075 -0.00101 -0.00172 1.92146 A18 1.89375 0.00008 -0.00048 0.00152 0.00108 1.89484 A19 2.00705 -0.00003 -0.00034 -0.00074 -0.00102 2.00603 A20 2.15205 0.00005 0.00059 0.00101 0.00149 2.15354 A21 2.12397 -0.00002 -0.00025 -0.00027 -0.00046 2.12351 A22 2.12275 0.00007 -0.00012 0.00071 0.00062 2.12337 A23 2.15518 -0.00011 -0.00042 -0.00107 -0.00159 2.15359 A24 2.00516 0.00004 0.00057 0.00032 0.00093 2.00609 A25 1.96558 0.00006 -0.00035 -0.00107 -0.00152 1.96406 A26 1.91575 -0.00005 0.00010 0.00049 0.00061 1.91636 A27 1.91553 -0.00006 0.00003 -0.00080 -0.00073 1.91479 A28 1.89308 0.00006 -0.00008 0.00187 0.00182 1.89490 A29 1.92154 -0.00005 0.00013 -0.00054 -0.00038 1.92116 A30 1.84857 0.00003 0.00020 0.00017 0.00036 1.84894 D1 1.05352 0.00003 0.00097 0.00219 0.00315 1.05667 D2 3.09203 0.00004 0.00062 0.00202 0.00266 3.09468 D3 -1.07895 0.00006 0.00036 0.00249 0.00283 -1.07612 D4 -0.98264 -0.00005 0.00075 0.00053 0.00126 -0.98139 D5 1.05587 -0.00004 0.00040 0.00036 0.00076 1.05663 D6 -3.11511 -0.00002 0.00014 0.00083 0.00093 -3.11418 D7 -3.11637 0.00006 -0.00059 0.00325 0.00263 -3.11375 D8 -1.07786 0.00006 -0.00094 0.00309 0.00213 -1.07573 D9 1.03435 0.00009 -0.00120 0.00355 0.00230 1.03665 D10 1.35240 -0.00002 -0.00517 -0.00521 -0.01038 1.34202 D11 -2.81977 0.00007 -0.00543 -0.00321 -0.00866 -2.82843 D12 -0.79492 0.00004 -0.00511 -0.00318 -0.00829 -0.80321 D13 -2.89579 -0.00006 -0.00473 -0.00560 -0.01033 -2.90612 D14 -0.78478 0.00002 -0.00500 -0.00360 -0.00861 -0.79339 D15 1.24008 0.00000 -0.00467 -0.00358 -0.00824 1.23183 D16 -0.76086 -0.00009 -0.00349 -0.00751 -0.01100 -0.77185 D17 1.35015 0.00000 -0.00376 -0.00551 -0.00928 1.34088 D18 -2.90818 -0.00003 -0.00343 -0.00549 -0.00891 -2.91708 D19 -2.93259 0.00004 0.00636 0.00629 0.01266 -2.91994 D20 1.32505 0.00004 0.00620 0.00603 0.01222 1.33726 D21 -0.78522 0.00001 0.00589 0.00412 0.01002 -0.77520 D22 1.21666 0.00001 0.00582 0.00616 0.01199 1.22865 D23 -0.80889 0.00001 0.00566 0.00590 0.01155 -0.79734 D24 -2.91915 -0.00001 0.00535 0.00400 0.00935 -2.90980 D25 -0.81996 0.00006 0.00590 0.00737 0.01327 -0.80669 D26 -2.84550 0.00006 0.00574 0.00712 0.01282 -2.83268 D27 1.32742 0.00004 0.00543 0.00521 0.01063 1.33805 D28 -2.86079 -0.00007 -0.00623 -0.00722 -0.01347 -2.87426 D29 0.29669 -0.00006 -0.00655 -0.00727 -0.01384 0.28285 D30 -0.71743 -0.00009 -0.00668 -0.00930 -0.01601 -0.73344 D31 2.44005 -0.00008 -0.00699 -0.00936 -0.01638 2.42368 D32 1.29897 -0.00001 -0.00673 -0.00842 -0.01514 1.28383 D33 -1.82673 0.00000 -0.00705 -0.00847 -0.01551 -1.84224 D34 3.12331 0.00011 0.00086 0.00620 0.00705 3.13036 D35 -0.03438 0.00006 0.00209 0.00274 0.00481 -0.02956 D36 -0.00136 0.00012 0.00052 0.00615 0.00666 0.00530 D37 3.12414 0.00007 0.00176 0.00268 0.00442 3.12856 D38 0.27121 0.00003 0.00312 0.00498 0.00809 0.27930 D39 -1.85271 0.00001 0.00328 0.00376 0.00704 -1.84567 D40 2.41516 -0.00004 0.00301 0.00280 0.00579 2.42095 D41 -2.88549 -0.00002 0.00427 0.00173 0.00599 -2.87951 D42 1.27378 -0.00004 0.00443 0.00051 0.00494 1.27872 D43 -0.74154 -0.00009 0.00416 -0.00045 0.00369 -0.73785 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.029934 0.001800 NO RMS Displacement 0.007255 0.001200 NO Predicted change in Energy=-6.347045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729869 -1.204327 0.252109 2 1 0 -0.660901 -1.300140 1.352965 3 1 0 -1.293420 -2.085896 -0.102057 4 6 0 0.680035 -1.195682 -0.354238 5 1 0 1.205254 -2.137979 -0.115886 6 1 0 0.609602 -1.148665 -1.458207 7 6 0 1.489485 0.005243 0.160682 8 1 0 2.406020 0.126915 -0.449549 9 1 0 1.836497 -0.190803 1.197261 10 6 0 0.693960 1.278087 0.155694 11 1 0 1.282942 2.187819 0.257764 12 6 0 -0.638842 1.312461 0.053317 13 1 0 -1.188513 2.251812 0.063002 14 6 0 -1.487034 0.084493 -0.105033 15 1 0 -1.842319 0.033129 -1.156158 16 1 0 -2.397481 0.168180 0.519934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107167 0.000000 3 H 1.104621 1.770475 0.000000 4 C 1.534784 2.173376 2.179588 0.000000 5 H 2.179868 2.518339 2.499255 1.104803 0.000000 6 H 2.173123 3.088659 2.517745 1.107213 1.770697 7 C 2.529219 2.783833 3.490910 1.537066 2.179605 8 H 3.478266 3.832956 4.324713 2.176551 2.585134 9 H 2.916638 2.737128 3.882781 2.180444 2.431938 10 C 2.863384 3.149026 3.915674 2.525819 3.464778 11 H 3.944375 4.140513 5.003174 3.490863 4.342601 12 C 2.526267 2.918091 3.464310 2.862921 3.915974 13 H 3.491563 3.815592 4.342115 3.943448 5.003238 14 C 1.536850 2.173812 2.179010 2.529257 3.491119 15 H 2.179922 3.077183 2.429545 2.918103 3.883758 16 H 2.176336 2.421903 2.585862 3.477845 4.324620 6 7 8 9 10 6 H 0.000000 7 C 2.174052 0.000000 8 H 2.423142 1.107801 0.000000 9 H 3.078033 1.110562 1.771238 0.000000 10 C 2.915634 1.501005 2.150038 2.132578 0.000000 11 H 3.811833 2.194476 2.451310 2.616662 1.088545 12 C 3.146500 2.500024 3.305991 3.113793 1.337170 13 H 4.136489 3.496897 4.206966 4.050135 2.121424 14 C 2.783459 2.989406 3.908498 3.580169 2.499876 15 H 2.738575 3.582703 4.307723 4.372918 3.115059 16 H 3.832712 3.906931 4.900533 4.302814 3.304780 11 12 13 14 15 11 H 0.000000 12 C 2.121627 0.000000 13 H 2.479943 1.088399 0.000000 14 C 3.496908 1.500803 2.194225 0.000000 15 H 4.050817 2.132575 2.614644 1.110734 0.000000 16 H 4.206327 2.149400 2.451920 1.107475 1.770799 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 -0.702009 -1.193238 0.311839 2 1 0 -0.617559 -1.219133 1.415477 3 1 0 -1.251353 -2.106216 0.020497 4 6 0 0.699864 -1.193968 -0.312912 5 1 0 1.247506 -2.108929 -0.023908 6 1 0 0.614928 -1.216987 -1.416622 7 6 0 1.490345 0.052596 0.115796 8 1 0 2.396588 0.154516 -0.513138 9 1 0 1.854060 -0.071731 1.157718 10 6 0 0.668444 1.306464 0.042917 11 1 0 1.239530 2.232407 0.080584 12 6 0 -0.665941 1.307677 -0.043338 13 1 0 -1.234925 2.234604 -0.084290 14 6 0 -1.490215 0.055483 -0.113995 15 1 0 -1.857220 -0.068141 -1.155030 16 1 0 -2.394474 0.159522 0.516872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7115271 4.5418191 2.5452429 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 146.4457971655 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000502 -0.000150 -0.003195 Ang= 0.37 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) = -0.618389057203E-02 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 0.000151831 -0.000097929 0.000028206 2 1 0.000046444 -0.000027167 -0.000072081 3 1 -0.000015956 -0.000070658 0.000002072 4 6 -0.000062477 -0.000065633 0.000041245 5 1 -0.000030821 0.000044328 -0.000011226 6 1 -0.000003227 -0.000033334 0.000089313 7 6 -0.000060050 0.000094703 0.000000589 8 1 -0.000002109 0.000051041 0.000014216 9 1 0.000029790 -0.000017239 -0.000042122 10 6 -0.000145931 -0.000015640 -0.000065214 11 1 -0.000036533 -0.000044531 0.000092495 12 6 0.000324088 -0.000017193 -0.000027933 13 1 -0.000021410 0.000030343 -0.000032855 14 6 -0.000026382 0.000103821 -0.000197449 15 1 -0.000004813 0.000025996 0.000065814 16 1 -0.000142445 0.000039091 0.000114928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324088 RMS 0.000082149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233550 RMS 0.000051214 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 DE= -7.56D-06 DEPred=-6.35D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 1.9242D+00 1.8548D-01 Trust test= 1.19D+00 RLast= 6.18D-02 DXMaxT set to 1.14D+00 ITU= 1 1 0 0 1 1 1 0 -1 1 0 0 1 1 0 0 0 -1 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00126 0.00312 0.00808 0.01482 0.01759 Eigenvalues --- 0.02983 0.03076 0.04010 0.04492 0.04747 Eigenvalues --- 0.05076 0.05415 0.05753 0.07371 0.08090 Eigenvalues --- 0.08463 0.09314 0.09474 0.09536 0.11671 Eigenvalues --- 0.12121 0.15716 0.15996 0.18531 0.19223 Eigenvalues --- 0.20995 0.28250 0.28891 0.29411 0.31222 Eigenvalues --- 0.31571 0.32042 0.32491 0.32691 0.33094 Eigenvalues --- 0.33886 0.34214 0.35118 0.35915 0.38106 Eigenvalues --- 0.53131 0.70453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.12453761D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01663 0.08248 -0.02916 -0.03306 -0.03689 Iteration 1 RMS(Cart)= 0.00179527 RMS(Int)= 0.00002538 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09224 -0.00007 0.00008 -0.00015 -0.00008 2.09217 R2 2.08743 0.00006 -0.00035 0.00031 -0.00004 2.08739 R3 2.90032 -0.00010 -0.00007 -0.00036 -0.00042 2.89990 R4 2.90422 0.00022 0.00005 0.00051 0.00056 2.90479 R5 2.08777 -0.00005 -0.00013 -0.00008 -0.00021 2.08757 R6 2.09233 -0.00009 0.00018 -0.00032 -0.00014 2.09219 R7 2.90463 0.00005 0.00014 -0.00001 0.00012 2.90475 R8 2.09344 0.00000 0.00006 0.00003 0.00009 2.09353 R9 2.09866 -0.00003 -0.00013 -0.00004 -0.00017 2.09848 R10 2.83649 -0.00008 -0.00002 -0.00032 -0.00034 2.83615 R11 2.05705 -0.00005 0.00010 -0.00008 0.00002 2.05707 R12 2.52689 -0.00023 0.00006 -0.00057 -0.00051 2.52638 R13 2.05678 0.00004 -0.00027 0.00022 -0.00005 2.05672 R14 2.83611 0.00005 0.00004 0.00004 0.00008 2.83619 R15 2.09898 -0.00006 -0.00035 -0.00004 -0.00038 2.09860 R16 2.09283 0.00018 -0.00027 0.00087 0.00060 2.09342 A1 1.85616 -0.00001 0.00027 -0.00044 -0.00018 1.85598 A2 1.91355 -0.00003 -0.00061 -0.00006 -0.00065 1.91290 A3 1.91168 0.00004 -0.00048 0.00056 0.00007 1.91176 A4 1.92463 0.00001 0.00027 -0.00014 0.00015 1.92478 A5 1.92135 0.00004 0.00031 -0.00018 0.00016 1.92151 A6 1.93484 -0.00003 0.00024 0.00025 0.00042 1.93526 A7 1.92482 0.00000 -0.00002 -0.00009 -0.00009 1.92473 A8 1.91316 -0.00001 -0.00037 0.00011 -0.00024 1.91293 A9 1.93459 -0.00001 0.00035 0.00025 0.00052 1.93511 A10 1.85622 -0.00001 0.00003 -0.00018 -0.00017 1.85606 A11 1.92171 0.00001 0.00011 -0.00034 -0.00019 1.92152 A12 1.91170 0.00001 -0.00012 0.00024 0.00013 1.91184 A13 1.91450 0.00006 -0.00055 0.00056 0.00005 1.91455 A14 1.91698 -0.00004 -0.00003 -0.00012 -0.00013 1.91685 A15 1.96311 0.00002 0.00085 -0.00008 0.00067 1.96378 A16 1.84941 -0.00001 0.00036 -0.00044 -0.00009 1.84932 A17 1.92146 -0.00006 -0.00048 -0.00041 -0.00087 1.92059 A18 1.89484 0.00003 -0.00017 0.00047 0.00033 1.89517 A19 2.00603 -0.00001 -0.00015 0.00000 -0.00012 2.00591 A20 2.15354 0.00003 0.00031 0.00012 0.00035 2.15389 A21 2.12351 -0.00002 -0.00015 -0.00012 -0.00024 2.12328 A22 2.12337 -0.00002 -0.00006 -0.00001 -0.00004 2.12334 A23 2.15359 0.00005 -0.00020 0.00039 0.00012 2.15371 A24 2.00609 -0.00003 0.00027 -0.00037 -0.00007 2.00602 A25 1.96406 -0.00006 -0.00007 -0.00006 -0.00020 1.96386 A26 1.91636 0.00003 0.00001 0.00066 0.00069 1.91704 A27 1.91479 0.00004 -0.00008 -0.00017 -0.00023 1.91457 A28 1.89490 0.00002 0.00000 0.00034 0.00036 1.89526 A29 1.92116 -0.00001 0.00000 -0.00076 -0.00074 1.92043 A30 1.84894 -0.00001 0.00015 0.00000 0.00015 1.84908 D1 1.05667 -0.00001 0.00035 -0.00169 -0.00135 1.05532 D2 3.09468 -0.00003 0.00015 -0.00191 -0.00175 3.09294 D3 -1.07612 -0.00002 -0.00002 -0.00137 -0.00140 -1.07752 D4 -0.98139 0.00002 0.00022 -0.00103 -0.00083 -0.98221 D5 1.05663 0.00001 0.00002 -0.00125 -0.00122 1.05540 D6 -3.11418 0.00001 -0.00015 -0.00071 -0.00088 -3.11505 D7 -3.11375 -0.00001 -0.00052 -0.00088 -0.00142 -3.11516 D8 -1.07573 -0.00002 -0.00071 -0.00109 -0.00182 -1.07755 D9 1.03665 -0.00002 -0.00089 -0.00055 -0.00147 1.03518 D10 1.34202 -0.00003 -0.00237 0.00221 -0.00016 1.34186 D11 -2.82843 -0.00003 -0.00240 0.00306 0.00065 -2.82779 D12 -0.80321 -0.00001 -0.00226 0.00335 0.00109 -0.80212 D13 -2.90612 0.00000 -0.00215 0.00189 -0.00025 -2.90637 D14 -0.79339 0.00000 -0.00218 0.00275 0.00056 -0.79283 D15 1.23183 0.00002 -0.00204 0.00304 0.00100 1.23284 D16 -0.77185 0.00001 -0.00143 0.00176 0.00034 -0.77152 D17 1.34088 0.00001 -0.00147 0.00262 0.00114 1.34202 D18 -2.91708 0.00003 -0.00133 0.00290 0.00159 -2.91550 D19 -2.91994 0.00001 0.00364 0.00028 0.00394 -2.91600 D20 1.33726 0.00001 0.00355 0.00056 0.00410 1.34136 D21 -0.77520 -0.00001 0.00322 0.00010 0.00332 -0.77187 D22 1.22865 0.00001 0.00335 0.00046 0.00383 1.23248 D23 -0.79734 0.00001 0.00326 0.00074 0.00399 -0.79335 D24 -2.90980 -0.00001 0.00293 0.00028 0.00322 -2.90658 D25 -0.80669 0.00000 0.00333 0.00074 0.00407 -0.80263 D26 -2.83268 0.00001 0.00323 0.00101 0.00423 -2.82845 D27 1.33805 -0.00002 0.00291 0.00055 0.00345 1.34150 D28 -2.87426 -0.00005 -0.00341 -0.00173 -0.00515 -2.87942 D29 0.28285 -0.00003 -0.00361 -0.00099 -0.00461 0.27824 D30 -0.73344 -0.00001 -0.00387 -0.00137 -0.00525 -0.73869 D31 2.42368 0.00001 -0.00407 -0.00063 -0.00471 2.41897 D32 1.28383 -0.00004 -0.00381 -0.00185 -0.00565 1.27818 D33 -1.84224 -0.00002 -0.00401 -0.00111 -0.00511 -1.84736 D34 3.13036 0.00001 0.00083 0.00153 0.00235 3.13271 D35 -0.02956 0.00003 0.00152 0.00224 0.00374 -0.02582 D36 0.00530 0.00003 0.00061 0.00232 0.00292 0.00823 D37 3.12856 0.00005 0.00131 0.00302 0.00431 3.13288 D38 0.27930 -0.00003 0.00111 -0.00260 -0.00151 0.27779 D39 -1.84567 -0.00003 0.00114 -0.00363 -0.00249 -1.84816 D40 2.42095 -0.00002 0.00095 -0.00341 -0.00247 2.41848 D41 -2.87951 -0.00001 0.00175 -0.00194 -0.00020 -2.87970 D42 1.27872 -0.00001 0.00178 -0.00297 -0.00119 1.27753 D43 -0.73785 0.00000 0.00160 -0.00275 -0.00116 -0.73901 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.009967 0.001800 NO RMS Displacement 0.001795 0.001200 NO Predicted change in Energy=-1.255809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730055 -1.204327 0.251699 2 1 0 -0.661221 -1.299938 1.352541 3 1 0 -1.293548 -2.086024 -0.102181 4 6 0 0.680098 -1.196237 -0.353506 5 1 0 1.205223 -2.138002 -0.113365 6 1 0 0.610228 -1.151255 -1.457524 7 6 0 1.489519 0.005476 0.159802 8 1 0 2.404370 0.128512 -0.452765 9 1 0 1.839510 -0.190761 1.195244 10 6 0 0.693651 1.277897 0.156974 11 1 0 1.282205 2.187460 0.263039 12 6 0 -0.638714 1.312541 0.052531 13 1 0 -1.188186 2.251981 0.061746 14 6 0 -1.487188 0.084729 -0.105943 15 1 0 -1.843146 0.033559 -1.156637 16 1 0 -2.397330 0.169035 0.519946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107128 0.000000 3 H 1.104601 1.770306 0.000000 4 C 1.534560 2.172669 2.179487 0.000000 5 H 2.179524 2.516912 2.499336 1.104693 0.000000 6 H 2.172699 3.087904 2.516964 1.107140 1.770439 7 C 2.529541 2.784316 3.491198 1.537127 2.179436 8 H 3.478124 3.833725 4.324543 2.176677 2.586548 9 H 2.918949 2.740196 3.884763 2.180332 2.430335 10 C 2.863101 3.148062 3.915620 2.526284 3.464557 11 H 3.943797 4.138341 5.003054 3.491714 4.342491 12 C 2.526387 2.918146 3.464532 2.863232 3.915849 13 H 3.491708 3.815753 4.342379 3.943745 5.003101 14 C 1.537148 2.174098 2.179376 2.529682 3.491370 15 H 2.180537 3.077521 2.430343 2.919620 3.885441 16 H 2.176668 2.421811 2.586633 3.478139 4.324568 6 7 8 9 10 6 H 0.000000 7 C 2.174148 0.000000 8 H 2.422042 1.107848 0.000000 9 H 3.077477 1.110470 1.771139 0.000000 10 C 2.917935 1.500823 2.149285 2.132593 0.000000 11 H 3.815614 2.194241 2.451713 2.614485 1.088554 12 C 3.148081 2.499861 3.304181 3.115655 1.336902 13 H 4.138174 3.496642 4.204795 4.052006 2.121136 14 C 2.784525 2.989597 3.907227 3.582723 2.499767 15 H 2.741052 3.583359 4.306489 4.375342 3.115973 16 H 3.833922 3.906924 4.899401 4.305380 3.303859 11 12 13 14 15 11 H 0.000000 12 C 2.121256 0.000000 13 H 2.479417 1.088371 0.000000 14 C 3.496735 1.500847 2.194197 0.000000 15 H 4.052479 2.132730 2.614349 1.110532 0.000000 16 H 4.204642 2.149142 2.451660 1.107792 1.770989 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 -0.700213 -1.194268 0.311956 2 1 0 -0.615489 -1.219667 1.415545 3 1 0 -1.248184 -2.108243 0.021231 4 6 0 0.701725 -1.193416 -0.312097 5 1 0 1.250788 -2.106850 -0.021383 6 1 0 0.617061 -1.218757 -1.415705 7 6 0 1.490366 0.055113 0.114496 8 1 0 2.394496 0.159508 -0.517152 9 1 0 1.857591 -0.068692 1.155150 10 6 0 0.666206 1.307409 0.043889 11 1 0 1.235506 2.234306 0.085224 12 6 0 -0.667803 1.306707 -0.044002 13 1 0 -1.238034 2.232815 -0.085381 14 6 0 -1.490461 0.053378 -0.114319 15 1 0 -1.858297 -0.070764 -1.154783 16 1 0 -2.394364 0.156805 0.517715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110554 4.5418196 2.5448673 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 146.4437011222 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 -0.000087 -0.000762 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) = -0.618500992599E-02 A.U. after 9 cycles NFock= 8 Conv=0.49D-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 0.000005775 0.000043537 0.000068170 2 1 -0.000009109 0.000000198 -0.000026028 3 1 -0.000030099 -0.000050047 -0.000024256 4 6 -0.000007933 0.000017186 -0.000066297 5 1 0.000008097 -0.000015462 0.000001648 6 1 0.000012535 -0.000005486 0.000037511 7 6 -0.000000524 0.000015810 0.000007696 8 1 0.000015056 0.000003566 0.000007068 9 1 0.000030596 -0.000020690 0.000003330 10 6 0.000085183 0.000042912 -0.000010684 11 1 0.000002654 -0.000021851 0.000000815 12 6 -0.000020640 -0.000061388 0.000012876 13 1 -0.000050551 0.000050136 -0.000008191 14 6 -0.000002243 0.000031048 -0.000042392 15 1 0.000003076 -0.000025934 0.000021194 16 1 -0.000041874 -0.000003536 0.000017539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085183 RMS 0.000030662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100945 RMS 0.000019499 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -1.12D-06 DEPred=-1.26D-06 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.9242D+00 5.8472D-02 Trust test= 8.91D-01 RLast= 1.95D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 0 1 1 1 0 -1 1 0 0 1 1 0 0 0 -1 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00121 0.00333 0.00802 0.01487 0.01751 Eigenvalues --- 0.03002 0.03085 0.04039 0.04480 0.04752 Eigenvalues --- 0.05078 0.05420 0.05726 0.07428 0.08090 Eigenvalues --- 0.08491 0.09290 0.09498 0.09623 0.11556 Eigenvalues --- 0.12126 0.15717 0.15993 0.18543 0.19231 Eigenvalues --- 0.21006 0.28300 0.28924 0.29941 0.31085 Eigenvalues --- 0.31453 0.32167 0.32382 0.32704 0.33071 Eigenvalues --- 0.33613 0.34221 0.35132 0.35942 0.37855 Eigenvalues --- 0.53316 0.72822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.62343801D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99395 0.02887 -0.02775 -0.00076 0.00569 Iteration 1 RMS(Cart)= 0.00022106 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09217 -0.00003 0.00000 -0.00010 -0.00011 2.09206 R2 2.08739 0.00006 -0.00002 0.00019 0.00016 2.08756 R3 2.89990 0.00005 0.00000 0.00007 0.00007 2.89996 R4 2.90479 0.00001 -0.00004 0.00003 -0.00001 2.90478 R5 2.08757 0.00002 -0.00003 0.00004 0.00000 2.08757 R6 2.09219 -0.00004 -0.00003 -0.00012 -0.00016 2.09204 R7 2.90475 0.00003 -0.00004 0.00009 0.00005 2.90480 R8 2.09353 0.00001 0.00002 0.00002 0.00004 2.09357 R9 2.09848 0.00002 -0.00001 0.00004 0.00003 2.09851 R10 2.83615 0.00002 0.00002 0.00001 0.00003 2.83617 R11 2.05707 -0.00002 -0.00003 -0.00005 -0.00007 2.05700 R12 2.52638 0.00010 0.00002 0.00012 0.00014 2.52652 R13 2.05672 0.00007 -0.00001 0.00019 0.00018 2.05690 R14 2.83619 0.00002 0.00000 0.00002 0.00002 2.83621 R15 2.09860 -0.00002 0.00001 -0.00010 -0.00009 2.09851 R16 2.09342 0.00004 0.00001 0.00014 0.00015 2.09357 A1 1.85598 0.00000 0.00002 -0.00002 0.00001 1.85599 A2 1.91290 0.00000 0.00010 -0.00003 0.00007 1.91297 A3 1.91176 0.00000 -0.00003 0.00005 0.00002 1.91178 A4 1.92478 0.00000 -0.00006 0.00000 -0.00006 1.92472 A5 1.92151 -0.00001 -0.00006 0.00006 0.00000 1.92151 A6 1.93526 0.00000 0.00002 -0.00007 -0.00004 1.93522 A7 1.92473 0.00000 -0.00003 -0.00002 -0.00005 1.92468 A8 1.91293 0.00000 0.00004 0.00002 0.00006 1.91298 A9 1.93511 0.00002 0.00008 0.00000 0.00008 1.93519 A10 1.85606 0.00000 -0.00004 -0.00003 -0.00007 1.85599 A11 1.92152 -0.00001 -0.00003 0.00002 -0.00001 1.92151 A12 1.91184 0.00000 -0.00002 0.00002 -0.00001 1.91183 A13 1.91455 0.00001 -0.00003 0.00004 0.00001 1.91456 A14 1.91685 0.00000 0.00002 -0.00002 0.00000 1.91685 A15 1.96378 -0.00001 -0.00004 -0.00002 -0.00006 1.96372 A16 1.84932 -0.00001 0.00002 -0.00020 -0.00018 1.84914 A17 1.92059 0.00000 -0.00003 -0.00007 -0.00009 1.92050 A18 1.89517 0.00002 0.00006 0.00026 0.00032 1.89549 A19 2.00591 -0.00001 -0.00006 -0.00004 -0.00009 2.00581 A20 2.15389 -0.00001 0.00006 -0.00005 0.00000 2.15389 A21 2.12328 0.00002 0.00000 0.00009 0.00009 2.12337 A22 2.12334 0.00001 0.00002 0.00007 0.00009 2.12343 A23 2.15371 0.00001 -0.00004 0.00010 0.00005 2.15377 A24 2.00602 -0.00003 0.00003 -0.00017 -0.00014 2.00588 A25 1.96386 -0.00001 0.00004 -0.00014 -0.00010 1.96376 A26 1.91704 -0.00002 -0.00006 -0.00014 -0.00020 1.91684 A27 1.91457 0.00000 -0.00001 0.00004 0.00004 1.91461 A28 1.89526 0.00002 0.00005 0.00014 0.00019 1.89545 A29 1.92043 0.00001 -0.00001 0.00013 0.00012 1.92054 A30 1.84908 0.00000 -0.00001 -0.00003 -0.00005 1.84904 D1 1.05532 0.00000 -0.00017 0.00024 0.00007 1.05539 D2 3.09294 0.00000 -0.00021 0.00020 -0.00001 3.09293 D3 -1.07752 0.00001 -0.00016 0.00024 0.00007 -1.07745 D4 -0.98221 0.00000 -0.00022 0.00027 0.00005 -0.98216 D5 1.05540 0.00000 -0.00027 0.00024 -0.00003 1.05538 D6 -3.11505 0.00001 -0.00022 0.00027 0.00005 -3.11500 D7 -3.11516 0.00001 -0.00012 0.00024 0.00012 -3.11504 D8 -1.07755 0.00001 -0.00016 0.00021 0.00004 -1.07750 D9 1.03518 0.00001 -0.00012 0.00024 0.00012 1.03530 D10 1.34186 0.00001 0.00023 -0.00034 -0.00011 1.34175 D11 -2.82779 0.00001 0.00027 -0.00035 -0.00008 -2.82786 D12 -0.80212 0.00000 0.00022 -0.00044 -0.00023 -0.80235 D13 -2.90637 0.00001 0.00021 -0.00030 -0.00009 -2.90646 D14 -0.79283 0.00001 0.00025 -0.00031 -0.00005 -0.79289 D15 1.23284 0.00000 0.00020 -0.00040 -0.00021 1.23263 D16 -0.77152 0.00000 0.00010 -0.00030 -0.00020 -0.77171 D17 1.34202 0.00001 0.00015 -0.00031 -0.00016 1.34187 D18 -2.91550 -0.00001 0.00009 -0.00040 -0.00031 -2.91580 D19 -2.91600 0.00000 0.00019 0.00013 0.00032 -2.91568 D20 1.34136 0.00001 0.00017 0.00036 0.00053 1.34189 D21 -0.77187 0.00000 0.00010 0.00006 0.00016 -0.77171 D22 1.23248 0.00000 0.00020 0.00014 0.00034 1.23281 D23 -0.79335 0.00001 0.00018 0.00037 0.00055 -0.79280 D24 -2.90658 0.00000 0.00011 0.00007 0.00018 -2.90640 D25 -0.80263 0.00000 0.00027 0.00016 0.00043 -0.80220 D26 -2.82845 0.00002 0.00025 0.00039 0.00065 -2.82781 D27 1.34150 0.00000 0.00019 0.00009 0.00028 1.34178 D28 -2.87942 0.00000 -0.00005 -0.00028 -0.00033 -2.87975 D29 0.27824 0.00000 -0.00005 -0.00023 -0.00028 0.27795 D30 -0.73869 0.00000 -0.00014 -0.00029 -0.00043 -0.73911 D31 2.41897 0.00000 -0.00014 -0.00024 -0.00038 2.41858 D32 1.27818 0.00000 -0.00009 -0.00042 -0.00051 1.27766 D33 -1.84736 0.00000 -0.00010 -0.00037 -0.00047 -1.84782 D34 3.13271 0.00001 0.00007 0.00016 0.00023 3.13294 D35 -0.02582 0.00000 0.00001 0.00010 0.00012 -0.02571 D36 0.00823 0.00001 0.00006 0.00021 0.00028 0.00850 D37 3.13288 0.00000 0.00000 0.00016 0.00016 3.13304 D38 0.27779 0.00000 -0.00004 0.00017 0.00014 0.27793 D39 -1.84816 0.00002 -0.00002 0.00034 0.00032 -1.84784 D40 2.41848 0.00000 -0.00003 0.00023 0.00020 2.41868 D41 -2.87970 -0.00001 -0.00009 0.00012 0.00003 -2.87967 D42 1.27753 0.00001 -0.00008 0.00029 0.00021 1.27775 D43 -0.73901 0.00000 -0.00008 0.00018 0.00010 -0.73892 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-6.108063D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1046 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1047 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1071 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1078 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3369 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0884 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.5008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1078 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3398 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6009 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5355 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2816 -DE/DX = 0.0 ! ! A5 A(3,1,14) 110.0944 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.882 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2791 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6025 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.8739 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3441 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.0951 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.5401 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.6956 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.8274 -DE/DX = 0.0 ! ! A15 A(4,7,10) 112.5163 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9581 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.0419 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.585 -DE/DX = 0.0 ! ! A19 A(7,10,11) 114.9301 -DE/DX = 0.0 ! ! A20 A(7,10,12) 123.4086 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.6547 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.6582 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.3987 -DE/DX = 0.0 ! ! A24 A(13,12,14) 114.9367 -DE/DX = 0.0 ! ! A25 A(1,14,12) 112.5208 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.8384 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.6967 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.5904 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.0323 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9448 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 60.4655 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.2123 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -61.7373 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -56.2766 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 60.4702 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -178.4794 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -178.4857 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -61.7388 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 59.3116 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) 76.8829 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -162.0203 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -45.9581 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) -166.5227 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -45.4258 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 70.6363 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -44.2046 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 76.8923 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -167.0456 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -167.0744 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 76.8543 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) -44.2249 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 70.6157 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) -45.4556 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -166.5349 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -45.9871 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -162.0584 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 76.8623 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) -164.9785 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) 15.9417 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -42.3236 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 138.5966 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 73.2341 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -105.8457 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.4909 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -1.4796 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.4713 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.5008 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 15.9162 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -105.8918 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 138.5687 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -164.9948 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 73.1972 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -42.3423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730055 -1.204327 0.251699 2 1 0 -0.661221 -1.299938 1.352541 3 1 0 -1.293548 -2.086024 -0.102181 4 6 0 0.680098 -1.196237 -0.353506 5 1 0 1.205223 -2.138002 -0.113365 6 1 0 0.610228 -1.151255 -1.457524 7 6 0 1.489519 0.005476 0.159802 8 1 0 2.404370 0.128512 -0.452765 9 1 0 1.839510 -0.190761 1.195244 10 6 0 0.693651 1.277897 0.156974 11 1 0 1.282205 2.187460 0.263039 12 6 0 -0.638714 1.312541 0.052531 13 1 0 -1.188186 2.251981 0.061746 14 6 0 -1.487188 0.084729 -0.105943 15 1 0 -1.843146 0.033559 -1.156637 16 1 0 -2.397330 0.169035 0.519946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107128 0.000000 3 H 1.104601 1.770306 0.000000 4 C 1.534560 2.172669 2.179487 0.000000 5 H 2.179524 2.516912 2.499336 1.104693 0.000000 6 H 2.172699 3.087904 2.516964 1.107140 1.770439 7 C 2.529541 2.784316 3.491198 1.537127 2.179436 8 H 3.478124 3.833725 4.324543 2.176677 2.586548 9 H 2.918949 2.740196 3.884763 2.180332 2.430335 10 C 2.863101 3.148062 3.915620 2.526284 3.464557 11 H 3.943797 4.138341 5.003054 3.491714 4.342491 12 C 2.526387 2.918146 3.464532 2.863232 3.915849 13 H 3.491708 3.815753 4.342379 3.943745 5.003101 14 C 1.537148 2.174098 2.179376 2.529682 3.491370 15 H 2.180537 3.077521 2.430343 2.919620 3.885441 16 H 2.176668 2.421811 2.586633 3.478139 4.324568 6 7 8 9 10 6 H 0.000000 7 C 2.174148 0.000000 8 H 2.422042 1.107848 0.000000 9 H 3.077477 1.110470 1.771139 0.000000 10 C 2.917935 1.500823 2.149285 2.132593 0.000000 11 H 3.815614 2.194241 2.451713 2.614485 1.088554 12 C 3.148081 2.499861 3.304181 3.115655 1.336902 13 H 4.138174 3.496642 4.204795 4.052006 2.121136 14 C 2.784525 2.989597 3.907227 3.582723 2.499767 15 H 2.741052 3.583359 4.306489 4.375342 3.115973 16 H 3.833922 3.906924 4.899401 4.305380 3.303859 11 12 13 14 15 11 H 0.000000 12 C 2.121256 0.000000 13 H 2.479417 1.088371 0.000000 14 C 3.496735 1.500847 2.194197 0.000000 15 H 4.052479 2.132730 2.614349 1.110532 0.000000 16 H 4.204642 2.149142 2.451660 1.107792 1.770989 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 -0.700213 -1.194268 0.311956 2 1 0 -0.615489 -1.219667 1.415545 3 1 0 -1.248184 -2.108243 0.021231 4 6 0 0.701725 -1.193416 -0.312097 5 1 0 1.250788 -2.106850 -0.021383 6 1 0 0.617061 -1.218757 -1.415705 7 6 0 1.490366 0.055113 0.114496 8 1 0 2.394496 0.159508 -0.517152 9 1 0 1.857591 -0.068692 1.155150 10 6 0 0.666206 1.307409 0.043889 11 1 0 1.235506 2.234306 0.085224 12 6 0 -0.667803 1.306707 -0.044002 13 1 0 -1.238034 2.232815 -0.085381 14 6 0 -1.490461 0.053378 -0.114319 15 1 0 -1.858297 -0.070764 -1.154783 16 1 0 -2.394364 0.156805 0.517715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110554 4.5418196 2.5448673 ********************************************************************** 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 -- -1.07422 -0.94993 -0.94377 -0.78956 -0.76557 Alpha occ. eigenvalues -- -0.64367 -0.61396 -0.55267 -0.52878 -0.50812 Alpha occ. eigenvalues -- -0.48659 -0.47827 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40131 -0.34561 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18255 0.20906 0.21341 0.21871 0.22412 Alpha virt. eigenvalues -- 0.22838 0.23395 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24683 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07422 -0.94993 -0.94377 -0.78956 -0.76557 1 1 C 1S 0.37249 0.22590 -0.36385 -0.20706 -0.36619 2 1PX 0.04597 -0.15045 -0.06375 -0.15569 0.16480 3 1PY 0.07609 0.07419 0.06396 0.15976 0.05124 4 1PZ -0.04218 -0.00831 0.02668 -0.00491 -0.11791 5 2 H 1S 0.15402 0.08923 -0.15319 -0.10274 -0.22755 6 3 H 1S 0.13759 0.11127 -0.18071 -0.12503 -0.22130 7 4 C 1S 0.37247 -0.22694 -0.36313 -0.20711 0.36625 8 1PX -0.04606 -0.15015 0.06414 0.15548 0.16486 9 1PY 0.07604 -0.07421 0.06424 0.15993 -0.05102 10 1PZ 0.04222 -0.00842 -0.02668 0.00499 -0.11789 11 5 H 1S 0.13756 -0.11175 -0.18034 -0.12504 0.22130 12 6 H 1S 0.15400 -0.08966 -0.15289 -0.10280 0.22757 13 7 C 1S 0.35176 -0.47037 0.01498 0.37328 -0.06229 14 1PX -0.09828 -0.01248 -0.01801 0.14526 -0.01402 15 1PY -0.01024 -0.00186 0.18622 0.02917 -0.26159 16 1PZ -0.01705 0.01387 0.01428 0.02722 -0.08793 17 8 H 1S 0.12826 -0.22265 0.00436 0.22801 -0.01971 18 9 H 1S 0.13935 -0.20670 -0.00120 0.20592 -0.06220 19 10 C 1S 0.33881 -0.20441 0.45391 -0.18033 -0.25649 20 1PX -0.06326 -0.16390 -0.13803 0.22774 -0.18866 21 1PY -0.09564 0.08123 0.05766 -0.17460 -0.01237 22 1PZ -0.00418 -0.00987 -0.00667 0.01888 -0.04221 23 11 H 1S 0.10639 -0.10307 0.19817 -0.09724 -0.18343 24 12 C 1S 0.33881 0.20572 0.45338 -0.18042 0.25638 25 1PX 0.06337 -0.16340 0.13840 -0.22750 -0.18878 26 1PY -0.09556 -0.08123 0.05804 -0.17487 0.01213 27 1PZ 0.00421 -0.00982 0.00671 -0.01881 -0.04219 28 13 H 1S 0.10642 0.10366 0.19795 -0.09732 0.18342 29 14 C 1S 0.35174 0.47040 0.01364 0.37329 0.06237 30 1PX 0.09828 -0.01246 0.01783 -0.14534 -0.01442 31 1PY -0.01011 0.00239 0.18627 0.02895 0.26154 32 1PZ 0.01705 0.01384 -0.01433 -0.02714 -0.08791 33 15 H 1S 0.13930 0.20669 -0.00179 0.20594 0.06224 34 16 H 1S 0.12829 0.22269 0.00372 0.22805 0.01979 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61396 -0.55267 -0.52878 -0.50812 1 1 C 1S 0.13321 0.01383 -0.12673 -0.00854 0.04564 2 1PX 0.06078 -0.12886 0.14889 0.20604 0.30954 3 1PY -0.05476 -0.26615 0.16449 -0.14193 0.02864 4 1PZ 0.29148 0.03616 0.23897 -0.26214 0.05554 5 2 H 1S 0.25366 0.03044 0.11173 -0.17179 0.07844 6 3 H 1S 0.02324 0.19015 -0.25640 0.05750 -0.11965 7 4 C 1S -0.13325 0.01386 0.12673 -0.00850 0.04564 8 1PX 0.06073 0.12911 0.14909 -0.20594 -0.30959 9 1PY 0.05467 -0.26594 -0.16450 -0.14220 0.02835 10 1PZ 0.29153 -0.03637 0.23888 0.26200 -0.05557 11 5 H 1S -0.02316 0.19007 0.25648 0.05748 -0.11970 12 6 H 1S -0.25369 0.03057 -0.11167 -0.17169 0.07845 13 7 C 1S 0.16409 0.00413 -0.11733 0.00853 -0.02500 14 1PX 0.11787 0.31390 -0.20606 -0.04388 -0.11117 15 1PY -0.16412 0.00004 -0.06500 0.06046 0.30149 16 1PZ 0.19094 0.01213 0.25316 0.44366 -0.10605 17 8 H 1S 0.05868 0.16976 -0.28156 -0.20102 -0.01251 18 9 H 1S 0.22970 0.08163 0.06694 0.28339 -0.13609 19 10 C 1S -0.25455 0.01577 0.14198 0.00071 0.00382 20 1PX -0.17403 0.18369 0.06954 0.06702 0.46460 21 1PY -0.10000 0.36187 0.11041 -0.01714 -0.04161 22 1PZ 0.06537 0.01095 0.15675 0.08707 0.01312 23 11 H 1S -0.23650 0.27347 0.17105 0.01776 0.16176 24 12 C 1S 0.25449 0.01565 -0.14196 0.00066 0.00379 25 1PX -0.17427 -0.18398 0.06978 -0.06699 -0.46455 26 1PY 0.10005 0.36169 -0.11017 -0.01721 -0.04196 27 1PZ 0.06533 -0.01105 0.15679 -0.08701 -0.01299 28 13 H 1S 0.23667 0.27339 -0.17102 0.01773 0.16185 29 14 C 1S -0.16411 0.00411 0.11726 0.00857 -0.02503 30 1PX 0.11757 -0.31394 -0.20621 0.04350 0.11062 31 1PY 0.16420 -0.00049 0.06476 0.06049 0.30155 32 1PZ 0.19078 -0.01228 0.25327 -0.44363 0.10612 33 15 H 1S -0.22959 0.08185 -0.06689 0.28339 -0.13613 34 16 H 1S -0.05861 0.16966 0.28165 -0.20091 -0.01232 11 12 13 14 15 O O O O O Eigenvalues -- -0.48659 -0.47827 -0.47266 -0.41843 -0.41193 1 1 C 1S 0.06602 -0.01058 0.04034 -0.03222 -0.00506 2 1PX 0.09539 -0.15588 -0.00859 -0.27689 0.36198 3 1PY 0.39101 0.03099 0.28885 0.04203 -0.00613 4 1PZ -0.08580 -0.31724 -0.03495 0.38980 0.24518 5 2 H 1S -0.02930 -0.24703 -0.01084 0.29053 0.23093 6 3 H 1S -0.23246 0.09871 -0.15559 -0.01624 -0.20804 7 4 C 1S 0.06605 0.01058 -0.04025 -0.03222 -0.00507 8 1PX -0.09582 -0.15570 -0.00854 0.27687 -0.36197 9 1PY 0.39099 -0.03106 -0.28863 0.04203 -0.00623 10 1PZ 0.08594 -0.31736 -0.03478 -0.38971 -0.24525 11 5 H 1S -0.23248 -0.09874 0.15541 -0.01597 -0.20828 12 6 H 1S -0.02935 0.24711 0.01075 0.29047 0.23096 13 7 C 1S 0.01584 0.01662 -0.09643 -0.01736 -0.03027 14 1PX -0.04406 0.01456 0.45972 -0.16654 0.29113 15 1PY -0.32318 0.09589 0.00688 -0.00879 0.07674 16 1PZ 0.03181 0.35498 0.04880 0.24038 0.11505 17 8 H 1S -0.05394 -0.12929 0.21909 -0.23901 0.13725 18 9 H 1S 0.04746 0.25433 0.09913 0.13986 0.15141 19 10 C 1S -0.07101 -0.03475 -0.04228 0.00511 -0.02505 20 1PX 0.04336 -0.03536 -0.00545 0.11856 -0.23168 21 1PY 0.33643 -0.07428 0.28139 -0.00759 0.03075 22 1PZ 0.00834 0.26864 0.01413 0.06564 0.00290 23 11 H 1S 0.19555 -0.07693 0.16557 0.05362 -0.10142 24 12 C 1S -0.07109 0.03468 0.04223 0.00512 -0.02503 25 1PX -0.04367 -0.03532 -0.00538 -0.11854 0.23161 26 1PY 0.33661 0.07443 -0.28115 -0.00756 0.03073 27 1PZ -0.00851 0.26864 0.01412 -0.06577 -0.00293 28 13 H 1S 0.19563 0.07695 -0.16533 0.05375 -0.10160 29 14 C 1S 0.01583 -0.01662 0.09648 -0.01731 -0.03030 30 1PX 0.04405 0.01473 0.45977 0.16655 -0.29121 31 1PY -0.32321 -0.09605 -0.00642 -0.00890 0.07670 32 1PZ -0.03194 0.35498 0.04862 -0.24049 -0.11498 33 15 H 1S 0.04761 -0.25430 -0.09919 0.13987 0.15144 34 16 H 1S -0.05377 0.12935 -0.21907 -0.23910 0.13718 16 17 18 19 20 O O V V V Eigenvalues -- -0.40131 -0.34561 0.05574 0.15171 0.15377 1 1 C 1S 0.01656 -0.00366 0.02054 0.11129 0.05636 2 1PX -0.00498 0.04035 -0.01799 -0.13036 0.54909 3 1PY 0.33753 -0.03781 0.03029 0.30780 -0.19295 4 1PZ 0.04188 0.04008 -0.01116 -0.08412 -0.09592 5 2 H 1S 0.03865 0.04047 -0.00444 0.00867 0.00174 6 3 H 1S -0.24251 0.00104 0.00176 0.14622 0.07967 7 4 C 1S -0.01654 0.00370 0.02057 0.11101 -0.05676 8 1PX -0.00508 0.04033 0.01800 0.13191 0.54840 9 1PY -0.33765 0.03793 0.03036 0.30856 0.19244 10 1PZ 0.04196 0.04006 0.01118 0.08373 -0.09617 11 5 H 1S 0.24242 -0.00107 0.00175 0.14599 -0.08024 12 6 H 1S -0.03871 -0.04045 -0.00443 0.00861 -0.00177 13 7 C 1S 0.00209 0.00036 -0.00801 -0.01887 -0.11413 14 1PX -0.00722 0.01550 0.00961 0.01692 0.23290 15 1PY 0.38144 0.00594 0.01537 0.47191 0.17598 16 1PZ -0.03460 -0.21401 -0.01016 0.06425 0.06426 17 8 H 1S 0.04352 0.13312 0.08194 -0.01102 -0.13891 18 9 H 1S -0.06516 -0.18923 -0.11215 0.00751 -0.03373 19 10 C 1S 0.00562 -0.00020 -0.00087 -0.09779 0.01343 20 1PX 0.02672 -0.03989 -0.04911 -0.10118 0.11294 21 1PY -0.33271 -0.00753 0.00021 0.27041 -0.02641 22 1PZ -0.03187 0.62641 0.68992 -0.03734 -0.00038 23 11 H 1S -0.24179 -0.00385 -0.00202 -0.15901 -0.07853 24 12 C 1S -0.00563 0.00019 -0.00085 -0.09787 -0.01312 25 1PX 0.02668 -0.03987 0.04908 0.10136 0.11257 26 1PY 0.33267 0.00754 0.00018 0.27062 0.02568 27 1PZ -0.03188 0.62641 -0.68991 0.03730 -0.00047 28 13 H 1S 0.24157 0.00384 -0.00204 -0.15864 0.07904 29 14 C 1S -0.00209 -0.00037 -0.00800 -0.01852 0.11430 30 1PX -0.00716 0.01548 -0.00963 -0.01667 0.23326 31 1PY -0.38135 -0.00595 0.01533 0.47141 -0.17735 32 1PZ -0.03451 -0.21406 0.01017 -0.06404 0.06439 33 15 H 1S 0.06516 0.18924 -0.11213 0.00764 0.03372 34 16 H 1S -0.04322 -0.13321 0.08198 -0.01048 0.13891 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17364 0.18255 0.20906 0.21341 1 1 C 1S -0.20420 -0.12876 -0.19086 -0.10878 -0.02832 2 1PX -0.07789 0.12101 -0.18695 -0.21433 -0.07775 3 1PY -0.25390 -0.23934 -0.08569 -0.21064 -0.07321 4 1PZ 0.23627 0.11086 0.29510 -0.10290 -0.15194 5 2 H 1S -0.11204 -0.04004 -0.18325 0.22358 0.18736 6 3 H 1S -0.03364 -0.01095 0.09404 -0.23176 -0.12287 7 4 C 1S 0.20436 -0.12841 0.19096 0.10870 -0.02841 8 1PX -0.07808 -0.12108 -0.18697 -0.21445 0.07831 9 1PY 0.25409 -0.23920 0.08555 0.21023 -0.07354 10 1PZ 0.23640 -0.11050 0.29519 -0.10251 0.15231 11 5 H 1S 0.03372 -0.01094 -0.09410 0.23147 -0.12348 12 6 H 1S 0.11204 -0.03988 0.18329 -0.22310 0.18786 13 7 C 1S -0.01158 0.25458 -0.14200 -0.01930 0.01416 14 1PX -0.04358 -0.40699 0.26206 0.17426 -0.15948 15 1PY 0.43493 0.04372 -0.12508 0.04999 -0.01458 16 1PZ 0.08168 -0.14274 0.14948 -0.26712 0.38579 17 8 H 1S 0.07341 0.06492 0.00762 -0.28979 0.34334 18 9 H 1S -0.00853 0.10261 -0.16321 0.22821 -0.33458 19 10 C 1S -0.17029 -0.16457 0.10555 -0.05467 -0.03588 20 1PX -0.17977 -0.12875 0.29059 0.17648 -0.01808 21 1PY 0.22463 0.28724 -0.15644 0.03111 0.01954 22 1PZ -0.02122 0.02396 0.00927 0.03853 -0.08694 23 11 H 1S 0.05051 -0.05801 -0.13512 -0.07816 0.02216 24 12 C 1S 0.17039 -0.16444 -0.10540 0.05478 -0.03632 25 1PX -0.17959 0.12851 0.29028 0.17642 0.01743 26 1PY -0.22501 0.28726 0.15665 -0.03082 0.01978 27 1PZ -0.02111 -0.02399 0.00926 0.03870 0.08687 28 13 H 1S -0.05049 -0.05793 0.13506 0.07797 0.02202 29 14 C 1S 0.01139 0.25471 0.14189 0.01952 0.01451 30 1PX -0.04341 0.40709 0.26171 0.17421 0.15894 31 1PY -0.43487 0.04392 0.12535 -0.04993 -0.01434 32 1PZ 0.08156 0.14259 0.14925 -0.26797 -0.38564 33 15 H 1S 0.00843 0.10259 0.16310 -0.22908 -0.33464 34 16 H 1S -0.07352 0.06486 -0.00771 0.29016 0.34269 26 27 28 29 30 V V V V V Eigenvalues -- 0.21871 0.22412 0.22838 0.23395 0.23762 1 1 C 1S -0.12843 -0.01865 -0.05162 0.03145 -0.14515 2 1PX 0.14906 -0.07369 0.01679 -0.13680 0.03953 3 1PY 0.21158 -0.23749 -0.08443 -0.07623 0.14685 4 1PZ 0.18837 -0.25305 0.02726 -0.23847 -0.06412 5 2 H 1S -0.12394 0.26888 0.01012 0.19608 0.14828 6 3 H 1S 0.37349 -0.27153 -0.00147 -0.19435 0.19147 7 4 C 1S -0.12852 0.01885 0.05139 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13072 17 8 H 1S 0.00000 0.86746 18 9 H 1S 0.00000 0.00000 0.86093 19 10 C 1S 0.00000 0.00000 0.00000 1.10973 20 1PX 0.00000 0.00000 0.00000 0.00000 0.99956 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.02903 22 1PZ 0.00000 1.01834 23 11 H 1S 0.00000 0.00000 0.86797 24 12 C 1S 0.00000 0.00000 0.00000 1.10971 25 1PX 0.00000 0.00000 0.00000 0.00000 0.99965 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.02894 27 1PZ 0.00000 1.01838 28 13 H 1S 0.00000 0.00000 0.86798 29 14 C 1S 0.00000 0.00000 0.00000 1.08176 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05376 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98991 32 1PZ 0.00000 1.13076 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86747 Gross orbital populations: 1 1 1 C 1S 1.08547 2 1PX 1.00752 3 1PY 1.03967 4 1PZ 1.11260 5 2 H 1S 0.86755 6 3 H 1S 0.87796 7 4 C 1S 1.08548 8 1PX 1.00761 9 1PY 1.03959 10 1PZ 1.11259 11 5 H 1S 0.87795 12 6 H 1S 0.86754 13 7 C 1S 1.08176 14 1PX 1.05377 15 1PY 0.98993 16 1PZ 1.13072 17 8 H 1S 0.86746 18 9 H 1S 0.86093 19 10 C 1S 1.10973 20 1PX 0.99956 21 1PY 1.02903 22 1PZ 1.01834 23 11 H 1S 0.86797 24 12 C 1S 1.10971 25 1PX 0.99965 26 1PY 1.02894 27 1PZ 1.01838 28 13 H 1S 0.86798 29 14 C 1S 1.08176 30 1PX 1.05376 31 1PY 0.98991 32 1PZ 1.13076 33 15 H 1S 0.86094 34 16 H 1S 0.86747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245272 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245276 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877955 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867540 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256183 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156659 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867971 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156683 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867976 0.000000 0.000000 0.000000 14 C 0.000000 4.256177 0.000000 0.000000 15 H 0.000000 0.000000 0.860935 0.000000 16 H 0.000000 0.000000 0.000000 0.867472 Mulliken charges: 1 1 C -0.245272 2 H 0.132448 3 H 0.122039 4 C -0.245276 5 H 0.122045 6 H 0.132460 7 C -0.256183 8 H 0.132541 9 H 0.139071 10 C -0.156659 11 H 0.132029 12 C -0.156683 13 H 0.132024 14 C -0.256177 15 H 0.139065 16 H 0.132528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009215 4 C 0.009229 7 C 0.015429 10 C -0.024630 12 C -0.024659 14 C 0.015416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.3714 Z= 0.0004 Tot= 0.3714 N-N= 1.464437011222D+02 E-N=-2.509617411541D+02 KE=-2.116793782318D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074223 -1.102654 2 O -0.949935 -0.977663 3 O -0.943765 -0.961617 4 O -0.789565 -0.800012 5 O -0.765566 -0.783394 6 O -0.643666 -0.666754 7 O -0.613957 -0.609350 8 O -0.552666 -0.577867 9 O -0.528782 -0.535115 10 O -0.508123 -0.473809 11 O -0.486594 -0.479534 12 O -0.478274 -0.494015 13 O -0.472657 -0.473699 14 O -0.418427 -0.440319 15 O -0.411932 -0.427155 16 O -0.401305 -0.410100 17 O -0.345610 -0.370911 18 V 0.055743 -0.251842 19 V 0.151710 -0.185173 20 V 0.153770 -0.180233 21 V 0.169455 -0.180514 22 V 0.173640 -0.189199 23 V 0.182550 -0.194494 24 V 0.209056 -0.223855 25 V 0.213407 -0.229221 26 V 0.218710 -0.234929 27 V 0.224119 -0.217979 28 V 0.228384 -0.225518 29 V 0.233953 -0.211890 30 V 0.237618 -0.187439 31 V 0.239425 -0.235676 32 V 0.241702 -0.235128 33 V 0.244126 -0.229716 34 V 0.246826 -0.202472 Total kinetic energy from orbitals=-2.116793782318D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C6H10|LH3115|19-Feb-2018| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,-0.7300554336,-1.2043266255 ,0.2516994243|H,-0.6612212822,-1.2999381704,1.3525409104|H,-1.29354764 28,-2.0860235987,-0.1021807016|C,0.6800982362,-1.1962367963,-0.3535064 775|H,1.2052228597,-2.1380024959,-0.1133645074|H,0.6102281281,-1.15125 53274,-1.4575236428|C,1.4895194114,0.0054755364,0.1598018813|H,2.40436 97814,0.1285117637,-0.4527648511|H,1.8395103385,-0.1907606362,1.195244 1699|C,0.6936509955,1.277896997,0.1569740733|H,1.2822045535,2.18745992 23,0.2630388791|C,-0.6387142749,1.312540885,0.0525310938|H,-1.18818591 69,2.2519806203,0.0617455341|C,-1.4871878096,0.0847293238,-0.105943493 4|H,-1.843146189,0.0335592464,-1.1566366105|H,-2.3973297553,0.16903535 56,0.5199463182||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD= 4.943e-009|RMSF=3.066e-005|Dipole=-0.0030766,-0.1458199,-0.0089426|PG= C01 [X(C6H10)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:10:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7300554336,-1.2043266255,0.2516994243 H,0,-0.6612212822,-1.2999381704,1.3525409104 H,0,-1.2935476428,-2.0860235987,-0.1021807016 C,0,0.6800982362,-1.1962367963,-0.3535064775 H,0,1.2052228597,-2.1380024959,-0.1133645074 H,0,0.6102281281,-1.1512553274,-1.4575236428 C,0,1.4895194114,0.0054755364,0.1598018813 H,0,2.4043697814,0.1285117637,-0.4527648511 H,0,1.8395103385,-0.1907606362,1.1952441699 C,0,0.6936509955,1.277896997,0.1569740733 H,0,1.2822045535,2.1874599223,0.2630388791 C,0,-0.6387142749,1.312540885,0.0525310938 H,0,-1.1881859169,2.2519806203,0.0617455341 C,0,-1.4871878096,0.0847293238,-0.1059434934 H,0,-1.843146189,0.0335592464,-1.1566366105 H,0,-2.3973297553,0.1690353556,0.5199463182 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1046 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1047 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5371 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1078 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1105 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3369 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0884 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5008 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1078 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3398 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6009 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5355 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2816 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 110.0944 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 110.882 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.2791 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6025 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 110.8739 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3441 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 110.0951 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.5401 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 109.6956 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 109.8274 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 112.5163 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.9581 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.0419 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.585 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 114.9301 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 123.4086 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 121.6547 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 121.6582 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 123.3987 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 114.9367 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 112.5208 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.8384 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.6967 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.5904 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 110.0323 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9448 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 60.4655 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.2123 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -61.7373 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -56.2766 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 60.4702 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -178.4794 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -178.4857 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -61.7388 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) 59.3116 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) 76.8829 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -162.0203 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -45.9581 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) -166.5227 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -45.4258 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 70.6363 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -44.2046 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 76.8923 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -167.0456 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -167.0744 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 76.8543 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) -44.2249 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 70.6157 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) -45.4556 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -166.5349 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -45.9871 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -162.0584 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) 76.8623 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) -164.9785 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) 15.9417 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -42.3236 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 138.5966 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 73.2341 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -105.8457 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 179.4909 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -1.4796 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.4713 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 179.5008 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) 15.9162 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -105.8918 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 138.5687 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -164.9948 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 73.1972 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -42.3423 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 -0.730055 -1.204327 0.251699 2 1 0 -0.661221 -1.299938 1.352541 3 1 0 -1.293548 -2.086024 -0.102181 4 6 0 0.680098 -1.196237 -0.353506 5 1 0 1.205223 -2.138002 -0.113365 6 1 0 0.610228 -1.151255 -1.457524 7 6 0 1.489519 0.005476 0.159802 8 1 0 2.404370 0.128512 -0.452765 9 1 0 1.839510 -0.190761 1.195244 10 6 0 0.693651 1.277897 0.156974 11 1 0 1.282205 2.187460 0.263039 12 6 0 -0.638714 1.312541 0.052531 13 1 0 -1.188186 2.251981 0.061746 14 6 0 -1.487188 0.084729 -0.105943 15 1 0 -1.843146 0.033559 -1.156637 16 1 0 -2.397330 0.169035 0.519946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107128 0.000000 3 H 1.104601 1.770306 0.000000 4 C 1.534560 2.172669 2.179487 0.000000 5 H 2.179524 2.516912 2.499336 1.104693 0.000000 6 H 2.172699 3.087904 2.516964 1.107140 1.770439 7 C 2.529541 2.784316 3.491198 1.537127 2.179436 8 H 3.478124 3.833725 4.324543 2.176677 2.586548 9 H 2.918949 2.740196 3.884763 2.180332 2.430335 10 C 2.863101 3.148062 3.915620 2.526284 3.464557 11 H 3.943797 4.138341 5.003054 3.491714 4.342491 12 C 2.526387 2.918146 3.464532 2.863232 3.915849 13 H 3.491708 3.815753 4.342379 3.943745 5.003101 14 C 1.537148 2.174098 2.179376 2.529682 3.491370 15 H 2.180537 3.077521 2.430343 2.919620 3.885441 16 H 2.176668 2.421811 2.586633 3.478139 4.324568 6 7 8 9 10 6 H 0.000000 7 C 2.174148 0.000000 8 H 2.422042 1.107848 0.000000 9 H 3.077477 1.110470 1.771139 0.000000 10 C 2.917935 1.500823 2.149285 2.132593 0.000000 11 H 3.815614 2.194241 2.451713 2.614485 1.088554 12 C 3.148081 2.499861 3.304181 3.115655 1.336902 13 H 4.138174 3.496642 4.204795 4.052006 2.121136 14 C 2.784525 2.989597 3.907227 3.582723 2.499767 15 H 2.741052 3.583359 4.306489 4.375342 3.115973 16 H 3.833922 3.906924 4.899401 4.305380 3.303859 11 12 13 14 15 11 H 0.000000 12 C 2.121256 0.000000 13 H 2.479417 1.088371 0.000000 14 C 3.496735 1.500847 2.194197 0.000000 15 H 4.052479 2.132730 2.614349 1.110532 0.000000 16 H 4.204642 2.149142 2.451660 1.107792 1.770989 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 -0.700213 -1.194268 0.311956 2 1 0 -0.615489 -1.219667 1.415545 3 1 0 -1.248184 -2.108243 0.021231 4 6 0 0.701725 -1.193416 -0.312097 5 1 0 1.250788 -2.106850 -0.021383 6 1 0 0.617061 -1.218757 -1.415705 7 6 0 1.490366 0.055113 0.114496 8 1 0 2.394496 0.159508 -0.517152 9 1 0 1.857591 -0.068692 1.155150 10 6 0 0.666206 1.307409 0.043889 11 1 0 1.235506 2.234306 0.085224 12 6 0 -0.667803 1.306707 -0.044002 13 1 0 -1.238034 2.232815 -0.085381 14 6 0 -1.490461 0.053378 -0.114319 15 1 0 -1.858297 -0.070764 -1.154783 16 1 0 -2.394364 0.156805 0.517715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110554 4.5418196 2.5448673 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.323210234687 -2.256839598189 0.589511101929 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.163105532720 -2.304836479272 2.674991892948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.358726292534 -3.984002200943 0.040120722050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.326068356457 -2.255229194250 -0.589778757220 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.363647150393 -3.981368986414 -0.040407509616 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 1.166075963444 -2.303117227099 -2.675294111771 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 2.816384038335 0.104148018068 0.216366284294 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 H8 Shell 8 S 6 bf 17 - 17 4.524940940756 0.301427325508 -0.977274747451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 3.510339069034 -0.129808555020 2.182917689965 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 C10 Shell 10 SP 6 bf 19 - 22 1.258946821767 2.470644573263 0.082938165296 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 23 - 23 2.334768574313 4.222226256322 0.161050712638 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 C12 Shell 12 SP 6 bf 24 - 27 -1.261965167807 2.469318642465 -0.083151360757 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 H13 Shell 13 S 6 bf 28 - 28 -2.339545514557 4.219408494748 -0.161347142869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.816562273916 0.100870382993 -0.216030940267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.511672202370 -0.133724688880 -2.182223443607 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 -4.524691396657 0.296319114949 0.978338978064 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 146.4437011222 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_productofIRC_mandisp_optmin_dielsalder_pm6_+pop test2.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) = -0.618500992564E-02 A.U. after 2 cycles NFock= 1 Conv=0.82D-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=9.35D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07422 -0.94993 -0.94377 -0.78956 -0.76557 Alpha occ. eigenvalues -- -0.64367 -0.61396 -0.55267 -0.52878 -0.50812 Alpha occ. eigenvalues -- -0.48659 -0.47827 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40131 -0.34561 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18255 0.20906 0.21341 0.21871 0.22412 Alpha virt. eigenvalues -- 0.22838 0.23395 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24683 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07422 -0.94993 -0.94377 -0.78956 -0.76557 1 1 C 1S 0.37249 0.22590 -0.36385 -0.20706 -0.36619 2 1PX 0.04597 -0.15045 -0.06375 -0.15569 0.16480 3 1PY 0.07609 0.07419 0.06396 0.15976 0.05124 4 1PZ -0.04218 -0.00831 0.02668 -0.00491 -0.11791 5 2 H 1S 0.15402 0.08923 -0.15319 -0.10274 -0.22755 6 3 H 1S 0.13759 0.11127 -0.18071 -0.12503 -0.22130 7 4 C 1S 0.37247 -0.22694 -0.36313 -0.20711 0.36625 8 1PX -0.04606 -0.15015 0.06414 0.15548 0.16486 9 1PY 0.07604 -0.07421 0.06424 0.15993 -0.05102 10 1PZ 0.04222 -0.00842 -0.02668 0.00499 -0.11789 11 5 H 1S 0.13756 -0.11175 -0.18034 -0.12504 0.22130 12 6 H 1S 0.15400 -0.08966 -0.15289 -0.10280 0.22757 13 7 C 1S 0.35176 -0.47037 0.01498 0.37328 -0.06229 14 1PX -0.09828 -0.01248 -0.01801 0.14526 -0.01402 15 1PY -0.01024 -0.00186 0.18622 0.02917 -0.26159 16 1PZ -0.01705 0.01387 0.01428 0.02722 -0.08793 17 8 H 1S 0.12826 -0.22265 0.00436 0.22801 -0.01971 18 9 H 1S 0.13935 -0.20670 -0.00120 0.20592 -0.06220 19 10 C 1S 0.33881 -0.20441 0.45391 -0.18033 -0.25649 20 1PX -0.06326 -0.16390 -0.13803 0.22774 -0.18866 21 1PY -0.09564 0.08123 0.05766 -0.17460 -0.01237 22 1PZ -0.00418 -0.00987 -0.00667 0.01888 -0.04221 23 11 H 1S 0.10639 -0.10307 0.19817 -0.09724 -0.18343 24 12 C 1S 0.33881 0.20572 0.45338 -0.18042 0.25638 25 1PX 0.06337 -0.16340 0.13840 -0.22750 -0.18878 26 1PY -0.09556 -0.08123 0.05804 -0.17487 0.01213 27 1PZ 0.00421 -0.00982 0.00671 -0.01881 -0.04219 28 13 H 1S 0.10642 0.10366 0.19795 -0.09732 0.18342 29 14 C 1S 0.35174 0.47040 0.01364 0.37329 0.06237 30 1PX 0.09828 -0.01246 0.01783 -0.14534 -0.01442 31 1PY -0.01011 0.00239 0.18627 0.02895 0.26154 32 1PZ 0.01705 0.01384 -0.01433 -0.02714 -0.08791 33 15 H 1S 0.13930 0.20669 -0.00179 0.20594 0.06224 34 16 H 1S 0.12829 0.22269 0.00372 0.22805 0.01979 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61396 -0.55267 -0.52878 -0.50812 1 1 C 1S 0.13321 0.01383 -0.12673 -0.00854 0.04564 2 1PX 0.06078 -0.12886 0.14889 0.20604 0.30954 3 1PY -0.05476 -0.26615 0.16449 -0.14193 0.02864 4 1PZ 0.29148 0.03616 0.23897 -0.26214 0.05554 5 2 H 1S 0.25366 0.03044 0.11173 -0.17179 0.07844 6 3 H 1S 0.02324 0.19015 -0.25640 0.05750 -0.11965 7 4 C 1S -0.13325 0.01386 0.12673 -0.00850 0.04564 8 1PX 0.06073 0.12911 0.14909 -0.20594 -0.30959 9 1PY 0.05467 -0.26594 -0.16450 -0.14220 0.02835 10 1PZ 0.29153 -0.03637 0.23888 0.26200 -0.05557 11 5 H 1S -0.02316 0.19007 0.25648 0.05748 -0.11970 12 6 H 1S -0.25369 0.03057 -0.11167 -0.17169 0.07845 13 7 C 1S 0.16409 0.00413 -0.11733 0.00853 -0.02500 14 1PX 0.11787 0.31390 -0.20606 -0.04388 -0.11117 15 1PY -0.16412 0.00004 -0.06500 0.06046 0.30149 16 1PZ 0.19094 0.01213 0.25316 0.44366 -0.10605 17 8 H 1S 0.05868 0.16976 -0.28156 -0.20102 -0.01251 18 9 H 1S 0.22970 0.08163 0.06694 0.28339 -0.13609 19 10 C 1S -0.25455 0.01577 0.14198 0.00071 0.00382 20 1PX -0.17403 0.18369 0.06954 0.06702 0.46460 21 1PY -0.10000 0.36187 0.11041 -0.01714 -0.04161 22 1PZ 0.06537 0.01095 0.15675 0.08707 0.01312 23 11 H 1S -0.23650 0.27347 0.17105 0.01776 0.16176 24 12 C 1S 0.25449 0.01565 -0.14196 0.00066 0.00379 25 1PX -0.17427 -0.18398 0.06978 -0.06699 -0.46455 26 1PY 0.10005 0.36169 -0.11017 -0.01721 -0.04196 27 1PZ 0.06533 -0.01105 0.15679 -0.08701 -0.01299 28 13 H 1S 0.23667 0.27339 -0.17102 0.01773 0.16185 29 14 C 1S -0.16411 0.00411 0.11726 0.00857 -0.02503 30 1PX 0.11757 -0.31394 -0.20621 0.04350 0.11062 31 1PY 0.16420 -0.00049 0.06476 0.06049 0.30155 32 1PZ 0.19078 -0.01228 0.25327 -0.44363 0.10612 33 15 H 1S -0.22959 0.08185 -0.06689 0.28339 -0.13613 34 16 H 1S -0.05861 0.16966 0.28165 -0.20091 -0.01232 11 12 13 14 15 O O O O O Eigenvalues -- -0.48659 -0.47827 -0.47266 -0.41843 -0.41193 1 1 C 1S 0.06602 -0.01058 0.04034 -0.03222 -0.00506 2 1PX 0.09539 -0.15588 -0.00859 -0.27689 0.36198 3 1PY 0.39101 0.03099 0.28885 0.04203 -0.00613 4 1PZ -0.08580 -0.31724 -0.03495 0.38980 0.24518 5 2 H 1S -0.02930 -0.24703 -0.01084 0.29053 0.23093 6 3 H 1S -0.23246 0.09871 -0.15559 -0.01624 -0.20804 7 4 C 1S 0.06605 0.01058 -0.04025 -0.03222 -0.00507 8 1PX -0.09582 -0.15570 -0.00854 0.27687 -0.36197 9 1PY 0.39099 -0.03106 -0.28863 0.04203 -0.00623 10 1PZ 0.08594 -0.31736 -0.03478 -0.38971 -0.24525 11 5 H 1S -0.23248 -0.09874 0.15541 -0.01597 -0.20828 12 6 H 1S -0.02935 0.24711 0.01075 0.29047 0.23096 13 7 C 1S 0.01584 0.01662 -0.09643 -0.01736 -0.03027 14 1PX -0.04406 0.01456 0.45972 -0.16654 0.29113 15 1PY -0.32318 0.09589 0.00688 -0.00879 0.07674 16 1PZ 0.03181 0.35498 0.04880 0.24038 0.11505 17 8 H 1S -0.05394 -0.12929 0.21909 -0.23901 0.13725 18 9 H 1S 0.04746 0.25433 0.09913 0.13986 0.15141 19 10 C 1S -0.07101 -0.03475 -0.04228 0.00511 -0.02505 20 1PX 0.04336 -0.03536 -0.00545 0.11856 -0.23168 21 1PY 0.33643 -0.07428 0.28139 -0.00759 0.03075 22 1PZ 0.00834 0.26864 0.01413 0.06564 0.00290 23 11 H 1S 0.19555 -0.07693 0.16557 0.05362 -0.10142 24 12 C 1S -0.07109 0.03468 0.04223 0.00512 -0.02503 25 1PX -0.04367 -0.03532 -0.00538 -0.11854 0.23161 26 1PY 0.33661 0.07443 -0.28115 -0.00756 0.03073 27 1PZ -0.00851 0.26864 0.01412 -0.06577 -0.00293 28 13 H 1S 0.19563 0.07695 -0.16533 0.05375 -0.10160 29 14 C 1S 0.01583 -0.01662 0.09648 -0.01731 -0.03030 30 1PX 0.04405 0.01473 0.45977 0.16655 -0.29121 31 1PY -0.32321 -0.09605 -0.00642 -0.00890 0.07670 32 1PZ -0.03194 0.35498 0.04862 -0.24049 -0.11498 33 15 H 1S 0.04761 -0.25430 -0.09919 0.13987 0.15144 34 16 H 1S -0.05377 0.12935 -0.21907 -0.23910 0.13718 16 17 18 19 20 O O V V V Eigenvalues -- -0.40131 -0.34561 0.05574 0.15171 0.15377 1 1 C 1S 0.01656 -0.00366 0.02054 0.11129 0.05636 2 1PX -0.00498 0.04035 -0.01799 -0.13036 0.54909 3 1PY 0.33753 -0.03781 0.03029 0.30780 -0.19295 4 1PZ 0.04188 0.04008 -0.01116 -0.08412 -0.09592 5 2 H 1S 0.03865 0.04047 -0.00444 0.00867 0.00174 6 3 H 1S -0.24251 0.00104 0.00176 0.14622 0.07967 7 4 C 1S -0.01654 0.00370 0.02057 0.11101 -0.05676 8 1PX -0.00508 0.04033 0.01800 0.13191 0.54840 9 1PY -0.33765 0.03793 0.03036 0.30856 0.19244 10 1PZ 0.04196 0.04006 0.01118 0.08373 -0.09617 11 5 H 1S 0.24242 -0.00107 0.00175 0.14599 -0.08024 12 6 H 1S -0.03871 -0.04045 -0.00443 0.00861 -0.00177 13 7 C 1S 0.00209 0.00036 -0.00801 -0.01887 -0.11413 14 1PX -0.00722 0.01550 0.00961 0.01692 0.23290 15 1PY 0.38144 0.00594 0.01537 0.47191 0.17598 16 1PZ -0.03460 -0.21401 -0.01016 0.06425 0.06426 17 8 H 1S 0.04352 0.13312 0.08194 -0.01102 -0.13891 18 9 H 1S -0.06516 -0.18923 -0.11215 0.00751 -0.03373 19 10 C 1S 0.00562 -0.00020 -0.00087 -0.09779 0.01343 20 1PX 0.02672 -0.03989 -0.04911 -0.10118 0.11294 21 1PY -0.33271 -0.00753 0.00021 0.27041 -0.02641 22 1PZ -0.03187 0.62641 0.68992 -0.03734 -0.00038 23 11 H 1S -0.24179 -0.00385 -0.00202 -0.15901 -0.07853 24 12 C 1S -0.00563 0.00019 -0.00085 -0.09787 -0.01313 25 1PX 0.02668 -0.03987 0.04908 0.10136 0.11257 26 1PY 0.33267 0.00754 0.00018 0.27062 0.02568 27 1PZ -0.03188 0.62641 -0.68991 0.03730 -0.00047 28 13 H 1S 0.24157 0.00384 -0.00204 -0.15864 0.07904 29 14 C 1S -0.00209 -0.00037 -0.00800 -0.01852 0.11430 30 1PX -0.00716 0.01548 -0.00963 -0.01667 0.23326 31 1PY -0.38135 -0.00595 0.01533 0.47141 -0.17735 32 1PZ -0.03451 -0.21406 0.01017 -0.06404 0.06439 33 15 H 1S 0.06516 0.18924 -0.11213 0.00764 0.03372 34 16 H 1S -0.04322 -0.13321 0.08198 -0.01048 0.13891 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17364 0.18255 0.20906 0.21341 1 1 C 1S -0.20420 -0.12876 -0.19086 -0.10878 -0.02832 2 1PX -0.07789 0.12101 -0.18695 -0.21433 -0.07775 3 1PY -0.25390 -0.23934 -0.08569 -0.21064 -0.07321 4 1PZ 0.23627 0.11086 0.29510 -0.10290 -0.15194 5 2 H 1S -0.11204 -0.04004 -0.18325 0.22358 0.18736 6 3 H 1S -0.03364 -0.01095 0.09404 -0.23176 -0.12287 7 4 C 1S 0.20436 -0.12841 0.19096 0.10870 -0.02841 8 1PX -0.07808 -0.12108 -0.18697 -0.21445 0.07831 9 1PY 0.25409 -0.23920 0.08555 0.21023 -0.07354 10 1PZ 0.23640 -0.11050 0.29519 -0.10251 0.15231 11 5 H 1S 0.03372 -0.01094 -0.09410 0.23147 -0.12348 12 6 H 1S 0.11204 -0.03988 0.18329 -0.22310 0.18786 13 7 C 1S -0.01158 0.25458 -0.14200 -0.01930 0.01416 14 1PX -0.04358 -0.40699 0.26206 0.17426 -0.15948 15 1PY 0.43493 0.04372 -0.12508 0.04999 -0.01458 16 1PZ 0.08168 -0.14274 0.14948 -0.26712 0.38579 17 8 H 1S 0.07341 0.06492 0.00762 -0.28979 0.34334 18 9 H 1S -0.00853 0.10261 -0.16321 0.22821 -0.33458 19 10 C 1S -0.17029 -0.16457 0.10555 -0.05467 -0.03588 20 1PX -0.17977 -0.12875 0.29059 0.17648 -0.01808 21 1PY 0.22463 0.28724 -0.15644 0.03111 0.01954 22 1PZ -0.02122 0.02396 0.00927 0.03853 -0.08694 23 11 H 1S 0.05051 -0.05801 -0.13512 -0.07816 0.02216 24 12 C 1S 0.17039 -0.16444 -0.10540 0.05478 -0.03632 25 1PX -0.17959 0.12851 0.29028 0.17642 0.01743 26 1PY -0.22501 0.28726 0.15665 -0.03082 0.01978 27 1PZ -0.02111 -0.02399 0.00926 0.03870 0.08687 28 13 H 1S -0.05049 -0.05793 0.13506 0.07797 0.02202 29 14 C 1S 0.01139 0.25471 0.14189 0.01952 0.01451 30 1PX -0.04341 0.40709 0.26171 0.17421 0.15894 31 1PY -0.43487 0.04392 0.12535 -0.04993 -0.01434 32 1PZ 0.08156 0.14259 0.14925 -0.26797 -0.38564 33 15 H 1S 0.00843 0.10259 0.16310 -0.22908 -0.33464 34 16 H 1S -0.07352 0.06486 -0.00771 0.29016 0.34269 26 27 28 29 30 V V V V V Eigenvalues -- 0.21871 0.22412 0.22838 0.23395 0.23762 1 1 C 1S -0.12843 -0.01865 -0.05162 0.03145 -0.14515 2 1PX 0.14906 -0.07369 0.01679 -0.13680 0.03953 3 1PY 0.21158 -0.23749 -0.08443 -0.07623 0.14685 4 1PZ 0.18837 -0.25305 0.02726 -0.23847 -0.06412 5 2 H 1S -0.12394 0.26888 0.01012 0.19608 0.14828 6 3 H 1S 0.37349 -0.27153 -0.00147 -0.19435 0.19147 7 4 C 1S -0.12852 0.01885 0.05139 0.03204 0.14532 8 1PX -0.14959 -0.07354 0.01601 0.13672 0.04062 9 1PY 0.21236 0.23688 0.08500 -0.07529 -0.14676 10 1PZ -0.18892 -0.25235 0.02620 0.23865 -0.06276 11 5 H 1S 0.37454 0.27056 0.00260 -0.19419 -0.19231 12 6 H 1S -0.12448 -0.26832 -0.01103 0.19583 -0.14731 13 7 C 1S -0.12644 -0.04564 -0.28354 -0.06955 -0.03639 14 1PX -0.11440 -0.02575 -0.01735 -0.02557 -0.20039 15 1PY -0.02096 -0.04411 -0.02030 0.15790 0.03653 16 1PZ 0.08138 0.31910 -0.08045 -0.14760 0.01457 17 8 H 1S 0.21528 0.23367 0.16158 -0.03297 0.16275 18 9 H 1S 0.03765 -0.25111 0.25745 0.18293 0.06544 19 10 C 1S -0.14919 0.04719 0.43953 -0.23663 -0.07837 20 1PX -0.10273 0.01401 -0.26802 -0.19700 0.32202 21 1PY -0.16039 -0.02567 0.01146 -0.16211 0.32264 22 1PZ -0.02452 -0.02539 -0.01022 0.01098 0.01680 23 11 H 1S 0.28756 -0.02395 -0.21061 0.36708 -0.32531 24 12 C 1S -0.14894 -0.04673 -0.43860 -0.23827 0.07832 25 1PX 0.10307 0.01362 -0.26881 0.19484 0.32220 26 1PY -0.15961 0.02613 -0.01125 -0.15980 -0.32299 27 1PZ 0.02449 -0.02544 -0.01027 -0.01109 0.01664 28 13 H 1S 0.28700 0.02310 0.20927 0.36576 0.32577 29 14 C 1S -0.12630 0.04575 0.28342 -0.06811 0.03296 30 1PX 0.11466 -0.02570 -0.01750 0.02638 -0.19864 31 1PY -0.02070 0.04404 0.01967 0.15800 -0.03647 32 1PZ -0.08076 0.31920 -0.08057 0.14714 0.01578 33 15 H 1S 0.03827 0.25106 -0.25752 0.18188 -0.06203 34 16 H 1S 0.21502 -0.23384 -0.16145 -0.03305 -0.16014 31 32 33 34 V V V V Eigenvalues -- 0.23943 0.24170 0.24413 0.24683 1 1 C 1S -0.00706 -0.38373 -0.36279 -0.11601 2 1PX 0.05953 0.00697 0.12282 -0.05379 3 1PY -0.01766 0.10908 0.09301 0.10919 4 1PZ 0.08602 -0.07568 -0.25010 -0.03885 5 2 H 1S -0.05644 0.31054 0.41691 0.10803 6 3 H 1S 0.04566 0.29719 0.25631 0.10306 7 4 C 1S -0.00480 0.38576 -0.36057 0.11598 8 1PX -0.05908 0.00764 -0.12279 -0.05369 9 1PY -0.01900 -0.10928 0.09199 -0.10925 10 1PZ -0.08686 -0.07747 0.24973 -0.03892 11 5 H 1S 0.04340 -0.29826 0.25437 -0.10299 12 6 H 1S -0.05862 -0.31330 0.41521 -0.10805 13 7 C 1S 0.37809 -0.10801 0.07033 0.30951 14 1PX 0.18720 0.06566 0.03380 0.17640 15 1PY 0.04413 0.05308 -0.08487 0.02576 16 1PZ 0.09208 0.01201 -0.09165 0.05250 17 8 H 1S -0.30878 0.03116 -0.10607 -0.25772 18 9 H 1S -0.34315 0.04496 -0.00558 -0.25730 19 10 C 1S -0.14821 -0.06156 0.04981 0.23631 20 1PX -0.14382 -0.09645 0.04277 -0.23042 21 1PY -0.02881 -0.23118 0.03624 0.20101 22 1PZ -0.02335 -0.01043 0.02334 -0.01843 23 11 H 1S 0.18875 0.24353 -0.07335 -0.18784 24 12 C 1S -0.14755 0.06243 0.05023 -0.23677 25 1PX 0.14602 -0.09747 -0.04329 -0.22983 26 1PY -0.03013 0.23143 0.03734 -0.20150 27 1PZ 0.02342 -0.01038 -0.02340 -0.01834 28 13 H 1S 0.19041 -0.24478 -0.07464 0.18851 29 14 C 1S 0.37924 0.10655 0.07084 -0.30924 30 1PX -0.18894 0.06639 -0.03338 0.17647 31 1PY 0.04361 -0.05302 -0.08524 -0.02544 32 1PZ -0.09164 0.01149 0.09176 0.05225 33 15 H 1S -0.34399 -0.04419 -0.00576 0.25700 34 16 H 1S -0.31076 -0.02959 -0.10627 0.25765 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08547 2 1PX -0.01501 1.00752 3 1PY -0.03554 0.03966 1.03967 4 1PZ 0.02749 0.02911 0.03519 1.11260 5 2 H 1S 0.50634 0.07865 0.00710 0.84301 0.86755 6 3 H 1S 0.51243 -0.41627 -0.68774 -0.25514 0.01559 7 4 C 1S 0.20061 0.40139 0.01682 -0.18187 0.00275 8 1PX -0.40143 -0.60099 -0.00840 0.31596 0.00586 9 1PY 0.01632 0.00754 0.08801 -0.00232 0.00615 10 1PZ 0.18186 0.31593 0.00272 -0.06744 -0.00808 11 5 H 1S -0.00980 -0.00538 -0.00663 0.00638 -0.00651 12 6 H 1S 0.00275 -0.00587 0.00614 0.00808 0.06392 13 7 C 1S -0.00373 -0.00561 -0.00607 -0.01210 -0.00903 14 1PX 0.00568 0.01580 -0.00742 -0.00724 0.00386 15 1PY 0.00299 0.01826 0.01372 0.00462 0.01297 16 1PZ -0.00953 -0.00457 0.01157 0.00091 0.00689 17 8 H 1S 0.03356 0.05798 -0.00128 -0.01730 0.00579 18 9 H 1S -0.00163 -0.00451 0.00535 -0.00141 0.01040 19 10 C 1S -0.02270 -0.00670 -0.01597 0.01129 0.00057 20 1PX 0.00739 -0.02201 0.01600 -0.00227 -0.00332 21 1PY 0.01465 0.01603 0.00096 -0.01015 -0.00145 22 1PZ -0.01527 0.01366 -0.01870 0.00682 0.00953 23 11 H 1S 0.00915 0.00194 0.00383 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14 15 11 5 H 1S 0.87795 12 6 H 1S 0.01557 0.86754 13 7 C 1S -0.01011 0.00030 1.08176 14 1PX 0.01047 0.00097 0.04525 1.05377 15 1PY 0.00311 0.00636 -0.00927 0.00683 0.98993 16 1PZ 0.00170 0.00802 0.01069 -0.02100 -0.01999 17 8 H 1S 0.00500 -0.01282 0.50843 0.66931 0.08208 18 9 H 1S -0.01438 0.06112 0.50233 0.25360 -0.10157 19 10 C 1S 0.03628 -0.00163 0.23080 -0.28257 0.39304 20 1PX 0.02949 -0.00381 0.21631 -0.15648 0.34621 21 1PY -0.04840 0.00192 -0.37380 0.38509 -0.46613 22 1PZ -0.00416 0.00794 0.01541 -0.02512 0.02616 23 11 H 1S -0.01101 0.00235 -0.02031 0.01855 -0.02248 24 12 C 1S 0.00967 0.00057 0.00064 0.00968 -0.00126 25 1PX 0.00075 0.00332 -0.00822 0.02027 -0.02485 26 1PY -0.00545 -0.00145 0.00950 0.00431 0.01302 27 1PZ -0.00491 -0.00953 -0.00395 0.01090 0.00428 28 13 H 1S 0.00894 -0.00045 0.04599 -0.05113 0.06766 29 14 C 1S 0.03534 -0.00902 -0.01992 0.02068 -0.00821 30 1PX 0.03331 -0.00388 -0.02067 0.02056 -0.00833 31 1PY -0.05109 0.01296 -0.00823 0.00839 -0.02740 32 1PZ 0.01381 -0.00689 -0.00413 0.00450 0.00057 33 15 H 1S 0.00232 0.01039 0.00073 -0.00045 0.00324 34 16 H 1S -0.01137 0.00579 0.00648 -0.00512 -0.00095 16 17 18 19 20 16 1PZ 1.13072 17 8 H 1S -0.50344 0.86746 18 9 H 1S 0.79640 0.02179 0.86093 19 10 C 1S -0.03101 -0.00584 -0.00013 1.10973 20 1PX -0.03058 0.00457 -0.00174 0.04115 0.99956 21 1PY 0.04574 0.00487 0.00212 0.04520 0.03498 22 1PZ 0.14614 -0.02943 0.04110 0.00067 0.00118 23 11 H 1S 0.00532 -0.00880 0.00899 0.56864 0.41749 24 12 C 1S -0.00111 0.02909 0.01568 0.32664 -0.50993 25 1PX 0.00461 0.03371 0.02780 0.50999 -0.59497 26 1PY -0.00015 0.00075 0.00027 -0.02025 0.00802 27 1PZ -0.07087 0.08181 -0.10743 0.03229 -0.10634 28 13 H 1S -0.00578 -0.00800 -0.00383 -0.01952 0.01717 29 14 C 1S 0.00414 0.00648 0.00073 0.00065 0.00820 30 1PX 0.00451 0.00513 0.00044 -0.00967 0.02023 31 1PY -0.00056 -0.00095 0.00324 -0.00126 0.02485 32 1PZ 0.00469 -0.00317 0.00865 0.00111 0.00461 33 15 H 1S -0.00865 0.01106 -0.01257 0.01570 -0.02782 34 16 H 1S 0.00317 -0.00072 0.01106 0.02908 -0.03369 21 22 23 24 25 21 1PY 1.02903 22 1PZ 0.00289 1.01834 23 11 H 1S 0.68327 0.03000 0.86797 24 12 C 1S -0.02080 -0.03231 -0.01953 1.10971 25 1PX -0.00881 -0.10632 -0.01719 -0.04120 0.99965 26 1PY 0.13179 0.00145 0.00671 0.04515 -0.03501 27 1PZ -0.00147 0.96763 -0.00172 -0.00068 0.00119 28 13 H 1S 0.00673 0.00173 -0.01712 0.56871 -0.41823 29 14 C 1S 0.00951 0.00394 0.04600 0.23078 -0.21587 30 1PX -0.00431 0.01091 0.05106 0.28211 -0.15565 31 1PY 0.01304 -0.00427 0.06773 0.39335 -0.34586 32 1PZ 0.00014 -0.07087 0.00575 0.03087 -0.03041 33 15 H 1S 0.00025 0.10741 -0.00384 -0.00014 0.00174 34 16 H 1S 0.00071 -0.08185 -0.00800 -0.00583 -0.00459 26 27 28 29 30 26 1PY 1.02894 27 1PZ -0.00288 1.01838 28 13 H 1S 0.68275 -0.03006 0.86798 29 14 C 1S -0.37406 -0.01535 -0.02031 1.08176 30 1PX -0.38475 -0.02502 -0.01852 -0.04521 1.05376 31 1PY -0.46701 -0.02608 -0.02250 -0.00934 -0.00674 32 1PZ -0.04558 0.14616 -0.00531 -0.01068 -0.02101 33 15 H 1S 0.00213 -0.04107 0.00898 0.50232 -0.25394 34 16 H 1S 0.00486 0.02945 -0.00879 0.50841 -0.66915 31 32 33 34 31 1PY 0.98991 32 1PZ 0.01997 1.13076 33 15 H 1S -0.10183 -0.79627 0.86094 34 16 H 1S 0.08131 0.50380 0.02183 0.86747 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08547 2 1PX 0.00000 1.00752 3 1PY 0.00000 0.00000 1.03967 4 1PZ 0.00000 0.00000 0.00000 1.11260 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86755 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87796 7 4 C 1S 0.00000 1.08548 8 1PX 0.00000 0.00000 1.00761 9 1PY 0.00000 0.00000 0.00000 1.03959 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11259 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87795 12 6 H 1S 0.00000 0.86754 13 7 C 1S 0.00000 0.00000 1.08176 14 1PX 0.00000 0.00000 0.00000 1.05377 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13072 17 8 H 1S 0.00000 0.86746 18 9 H 1S 0.00000 0.00000 0.86093 19 10 C 1S 0.00000 0.00000 0.00000 1.10973 20 1PX 0.00000 0.00000 0.00000 0.00000 0.99956 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.02903 22 1PZ 0.00000 1.01834 23 11 H 1S 0.00000 0.00000 0.86797 24 12 C 1S 0.00000 0.00000 0.00000 1.10971 25 1PX 0.00000 0.00000 0.00000 0.00000 0.99965 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.02894 27 1PZ 0.00000 1.01838 28 13 H 1S 0.00000 0.00000 0.86798 29 14 C 1S 0.00000 0.00000 0.00000 1.08176 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05376 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98991 32 1PZ 0.00000 1.13076 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86747 Gross orbital populations: 1 1 1 C 1S 1.08547 2 1PX 1.00752 3 1PY 1.03967 4 1PZ 1.11260 5 2 H 1S 0.86755 6 3 H 1S 0.87796 7 4 C 1S 1.08548 8 1PX 1.00761 9 1PY 1.03959 10 1PZ 1.11259 11 5 H 1S 0.87795 12 6 H 1S 0.86754 13 7 C 1S 1.08176 14 1PX 1.05377 15 1PY 0.98993 16 1PZ 1.13072 17 8 H 1S 0.86746 18 9 H 1S 0.86093 19 10 C 1S 1.10973 20 1PX 0.99956 21 1PY 1.02903 22 1PZ 1.01834 23 11 H 1S 0.86797 24 12 C 1S 1.10971 25 1PX 0.99965 26 1PY 1.02894 27 1PZ 1.01838 28 13 H 1S 0.86798 29 14 C 1S 1.08176 30 1PX 1.05376 31 1PY 0.98991 32 1PZ 1.13076 33 15 H 1S 0.86094 34 16 H 1S 0.86747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245272 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245276 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877955 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867540 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256183 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156659 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867971 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156683 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867976 0.000000 0.000000 0.000000 14 C 0.000000 4.256177 0.000000 0.000000 15 H 0.000000 0.000000 0.860935 0.000000 16 H 0.000000 0.000000 0.000000 0.867472 Mulliken charges: 1 1 C -0.245272 2 H 0.132448 3 H 0.122039 4 C -0.245276 5 H 0.122045 6 H 0.132460 7 C -0.256183 8 H 0.132541 9 H 0.139071 10 C -0.156659 11 H 0.132029 12 C -0.156683 13 H 0.132024 14 C -0.256177 15 H 0.139065 16 H 0.132528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009215 4 C 0.009229 7 C 0.015429 10 C -0.024630 12 C -0.024659 14 C 0.015416 APT charges: 1 1 C -0.217325 2 H 0.117542 3 H 0.113959 4 C -0.217307 5 H 0.113954 6 H 0.117553 7 C -0.292116 8 H 0.134531 9 H 0.132865 10 C -0.129097 11 H 0.139654 12 C -0.129186 13 H 0.139668 14 C -0.292116 15 H 0.132874 16 H 0.134518 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014177 4 C 0.014200 7 C -0.024720 10 C 0.010557 12 C 0.010482 14 C -0.024724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.3714 Z= 0.0004 Tot= 0.3714 N-N= 1.464437011222D+02 E-N=-2.509617411546D+02 KE=-2.116793782322D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074223 -1.102654 2 O -0.949935 -0.977663 3 O -0.943765 -0.961617 4 O -0.789565 -0.800012 5 O -0.765566 -0.783394 6 O -0.643666 -0.666754 7 O -0.613957 -0.609350 8 O -0.552666 -0.577867 9 O -0.528782 -0.535115 10 O -0.508123 -0.473809 11 O -0.486594 -0.479534 12 O -0.478274 -0.494015 13 O -0.472657 -0.473699 14 O -0.418427 -0.440319 15 O -0.411932 -0.427155 16 O -0.401305 -0.410100 17 O -0.345610 -0.370911 18 V 0.055743 -0.251842 19 V 0.151710 -0.185173 20 V 0.153770 -0.180233 21 V 0.169455 -0.180514 22 V 0.173640 -0.189199 23 V 0.182550 -0.194494 24 V 0.209056 -0.223855 25 V 0.213407 -0.229221 26 V 0.218710 -0.234929 27 V 0.224119 -0.217979 28 V 0.228384 -0.225518 29 V 0.233953 -0.211890 30 V 0.237618 -0.187439 31 V 0.239425 -0.235676 32 V 0.241702 -0.235128 33 V 0.244126 -0.229716 34 V 0.246826 -0.202472 Total kinetic energy from orbitals=-2.116793782322D+01 Exact polarizability: 59.555 0.010 39.687 2.193 0.001 28.857 Approx polarizability: 42.254 0.008 26.398 1.782 0.000 20.194 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 --- -6.6473 -6.2290 -3.3553 0.0044 0.0061 0.1252 Low frequencies --- 119.0986 243.5589 343.1258 Diagonal vibrational polarizability: 3.6305948 1.9677997 6.5575886 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 -- 119.0985 243.5589 343.1258 Red. masses -- 1.7420 1.7375 1.8420 Frc consts -- 0.0146 0.0607 0.1278 IR Inten -- 0.8569 0.2425 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 1 -0.02 0.21 0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 3 1 -0.01 0.00 0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 4 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 0.01 0.01 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 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 9 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 10 6 -0.02 0.00 0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 11 1 -0.03 0.00 0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 12 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 13 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 14 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 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 -- 469.4440 480.0727 672.1248 Red. masses -- 2.7740 4.2414 1.7005 Frc consts -- 0.3602 0.5759 0.4526 IR Inten -- 7.2771 0.2507 43.5254 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 1 0.31 0.38 -0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 3 1 0.05 0.13 0.22 0.13 0.04 0.01 0.00 -0.09 0.27 4 6 0.14 -0.16 -0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 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 1 0.04 0.04 0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 9 1 -0.20 -0.09 0.08 0.32 0.07 0.03 -0.34 0.01 0.08 10 6 -0.11 -0.10 0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 11 1 -0.03 -0.14 0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 12 6 -0.11 0.10 0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 13 1 -0.03 0.14 0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 14 6 -0.05 0.09 0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 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 -- 763.8876 806.1357 918.5149 Red. masses -- 1.3114 1.3468 2.3137 Frc consts -- 0.4509 0.5156 1.1501 IR Inten -- 31.2605 6.5331 18.5177 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 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 -0.17 -0.21 0.02 3 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 0.10 0.24 -0.44 4 6 0.01 0.01 0.05 -0.01 -0.04 0.05 0.09 -0.13 0.04 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 0.28 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 1 0.13 -0.08 0.11 -0.25 -0.02 -0.27 -0.23 -0.03 -0.17 9 1 -0.13 0.11 0.05 0.33 0.10 -0.06 0.01 0.06 -0.03 10 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 0.05 0.12 -0.01 11 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 0.02 0.12 0.04 12 6 -0.03 0.05 -0.07 0.00 0.03 0.02 0.05 -0.12 -0.01 13 1 -0.05 0.07 0.58 -0.05 0.01 0.24 0.02 -0.12 0.04 14 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 -0.12 0.02 0.01 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 -- 929.1758 942.4301 960.7139 Red. masses -- 1.6624 1.5037 1.9448 Frc consts -- 0.8456 0.7869 1.0576 IR Inten -- 5.9278 4.4323 0.6239 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.03 0.02 0.01 0.05 -0.07 -0.10 0.05 2 1 -0.05 -0.20 0.02 -0.34 0.02 0.06 0.02 -0.07 0.02 3 1 0.11 0.14 -0.28 0.14 -0.01 -0.14 -0.15 -0.05 0.12 4 6 -0.07 0.10 -0.03 0.01 -0.01 0.05 0.07 -0.10 -0.05 5 1 -0.11 0.14 0.29 0.13 0.01 -0.14 0.15 -0.05 -0.12 6 1 0.06 -0.20 -0.02 -0.34 -0.02 0.06 -0.02 -0.07 -0.02 7 6 -0.08 -0.03 0.03 0.02 0.00 -0.11 0.09 0.04 -0.01 8 1 -0.15 0.03 -0.09 0.21 0.03 0.21 0.16 0.23 0.14 9 1 0.05 -0.20 -0.04 -0.32 -0.10 0.03 -0.02 -0.12 0.01 10 6 -0.01 -0.05 0.06 -0.02 -0.01 0.08 0.00 0.05 0.11 11 1 0.05 -0.06 -0.48 0.00 0.00 -0.34 -0.01 0.09 -0.54 12 6 0.01 -0.05 -0.07 -0.02 0.01 0.08 0.00 0.05 -0.11 13 1 -0.05 -0.06 0.49 0.00 0.00 -0.34 0.01 0.09 0.54 14 6 0.08 -0.03 -0.03 0.03 0.00 -0.11 -0.09 0.04 0.01 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 -- 995.0169 1027.9490 1071.7052 Red. masses -- 1.9156 2.1200 2.0051 Frc consts -- 1.1174 1.3199 1.3568 IR Inten -- 15.7934 9.1589 0.9085 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 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 3 1 0.41 -0.30 0.05 0.36 -0.17 -0.09 -0.01 0.04 -0.13 4 6 0.05 0.10 0.02 -0.06 0.02 0.03 0.02 -0.02 -0.12 5 1 0.41 0.30 0.05 -0.35 -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 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 9 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.05 10 6 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 11 1 0.32 -0.23 0.03 0.24 0.01 -0.03 0.01 0.04 0.21 12 6 0.05 0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 13 1 0.32 0.23 0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 14 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 15 1 -0.04 0.03 -0.03 -0.04 -0.17 0.01 -0.29 -0.33 0.05 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 -- 1108.9484 1122.2199 1156.1504 Red. masses -- 1.1195 1.2307 1.1445 Frc consts -- 0.8111 0.9132 0.9013 IR Inten -- 4.2386 1.7882 0.9640 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 1 0.26 -0.18 -0.02 -0.27 0.23 0.01 0.17 -0.19 0.01 3 1 -0.13 0.07 0.01 0.32 -0.22 0.03 -0.28 0.16 0.02 4 6 0.01 0.01 0.00 0.07 0.02 0.02 0.00 -0.01 0.03 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 0.23 -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 1 0.03 -0.35 -0.02 -0.02 0.37 0.04 -0.01 0.48 0.07 9 1 -0.08 0.46 0.05 -0.09 -0.17 -0.04 -0.10 -0.05 -0.01 10 6 0.00 -0.02 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.01 11 1 0.09 -0.06 -0.11 0.14 -0.10 0.01 0.23 -0.14 0.02 12 6 0.00 0.02 0.05 0.01 0.00 0.01 0.03 0.03 -0.01 13 1 0.09 0.06 -0.11 -0.14 -0.10 -0.01 0.23 0.14 0.02 14 6 -0.02 -0.01 -0.04 0.04 -0.03 0.05 -0.03 -0.05 -0.03 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 -- 1168.7519 1184.5431 1193.3545 Red. masses -- 1.2395 1.4371 1.3886 Frc consts -- 0.9976 1.1880 1.1651 IR Inten -- 0.1114 1.4633 0.1892 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 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 3 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 4 6 -0.05 -0.04 -0.05 0.08 0.02 -0.10 0.03 0.06 0.06 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 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 9 1 -0.02 0.27 0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 10 6 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 11 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 12 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 13 1 0.34 0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 14 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 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 -- 1226.0517 1268.1650 1269.7340 Red. masses -- 1.0654 1.0977 1.1219 Frc consts -- 0.9436 1.0401 1.0657 IR Inten -- 0.9889 58.6663 0.0147 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 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 3 1 0.18 -0.10 -0.02 0.01 -0.03 0.08 0.07 -0.02 -0.07 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.18 -0.10 0.02 0.01 0.03 0.08 -0.07 -0.03 0.06 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 1 -0.01 0.31 0.03 -0.26 0.04 -0.41 0.25 -0.04 0.41 9 1 -0.03 0.23 0.06 -0.45 -0.03 0.18 0.46 0.04 -0.18 10 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.23 -0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 14 6 -0.02 0.00 -0.01 0.06 0.01 0.02 0.07 0.00 0.02 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 -0.40 25 26 27 A A A Frequencies -- 1283.6135 1289.0082 1293.2735 Red. masses -- 2.0735 1.1013 1.2389 Frc consts -- 2.0129 1.0781 1.2209 IR Inten -- 0.0511 19.4044 8.7746 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 1 -0.33 0.25 0.05 0.28 0.41 0.01 0.17 0.47 0.02 3 1 -0.09 0.10 -0.11 0.04 0.10 -0.48 -0.11 0.15 -0.41 4 6 -0.17 -0.08 0.00 0.03 -0.04 -0.04 0.00 0.08 0.03 5 1 0.09 0.10 0.11 -0.04 0.10 0.47 -0.11 -0.15 -0.42 6 1 0.33 0.25 -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 1 0.10 0.09 0.12 -0.05 -0.02 -0.07 -0.03 0.10 -0.04 9 1 0.07 -0.04 -0.04 -0.07 -0.02 0.02 -0.06 0.10 0.04 10 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 11 1 0.38 -0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 12 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 13 1 -0.38 -0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 14 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 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 -- 1308.1866 1323.8083 1344.8335 Red. masses -- 1.8261 1.2996 1.7434 Frc consts -- 1.8412 1.3419 1.8577 IR Inten -- 11.6063 4.0229 25.1564 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 1 0.37 0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 3 1 0.28 -0.04 -0.34 0.27 -0.15 -0.04 0.24 -0.19 0.06 4 6 -0.08 -0.08 0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 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 1 0.01 -0.21 -0.05 0.00 0.32 0.06 -0.03 -0.39 -0.09 9 1 -0.05 -0.26 -0.02 0.00 0.24 0.02 -0.02 -0.31 -0.03 10 6 0.01 -0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 11 1 0.05 -0.06 0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 12 6 0.01 0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 13 1 0.05 0.06 0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 14 6 0.02 -0.14 0.01 -0.01 0.07 -0.02 0.02 0.15 -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 0.01 -0.32 0.06 0.03 -0.39 0.09 31 32 33 A A A Frequencies -- 1354.3331 1801.3850 2663.7181 Red. masses -- 2.0049 9.2592 1.0776 Frc consts -- 2.1667 17.7025 4.5047 IR Inten -- 1.0875 0.6445 1.3180 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 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 3 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 4 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 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 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 9 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.37 10 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 11 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 12 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 13 1 -0.44 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 14 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 15 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.16 -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 -- 2665.6780 2678.0721 2686.6534 Red. masses -- 1.0803 1.0863 1.0898 Frc consts -- 4.5227 4.5903 4.6347 IR Inten -- 26.3156 10.2556 78.1589 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 1 0.01 -0.01 0.23 -0.02 0.03 -0.39 0.02 -0.03 0.40 3 1 0.10 0.17 0.04 -0.18 -0.30 -0.07 0.25 0.42 0.11 4 6 -0.01 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.03 -0.04 5 1 0.10 -0.17 0.04 0.18 -0.30 0.08 0.25 -0.41 0.11 6 1 0.01 0.01 0.24 0.02 0.03 0.39 0.01 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 1 0.35 0.03 -0.22 -0.28 -0.03 0.18 -0.20 -0.02 0.13 9 1 -0.18 0.06 -0.44 0.12 -0.04 0.29 0.08 -0.02 0.17 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 14 6 -0.01 0.01 0.05 -0.01 0.01 0.04 0.01 -0.01 -0.03 15 1 -0.18 -0.06 -0.44 -0.12 -0.04 -0.29 0.08 0.02 0.18 16 1 0.35 -0.03 -0.21 0.28 -0.03 -0.17 -0.21 0.02 0.13 37 38 39 A A A Frequencies -- 2738.7095 2740.1479 2743.7814 Red. masses -- 1.0474 1.0491 1.0447 Frc consts -- 4.6289 4.6409 4.6338 IR Inten -- 57.6969 2.4588 25.5191 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 1 0.00 0.00 0.04 0.00 0.00 -0.01 0.04 0.00 0.44 3 1 -0.05 -0.08 -0.03 -0.02 -0.03 -0.01 -0.26 -0.43 -0.14 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 5 1 -0.05 0.09 -0.03 0.02 -0.03 0.01 0.27 -0.45 0.15 6 1 0.00 0.00 0.05 0.00 0.00 0.01 -0.04 0.00 -0.47 7 6 0.04 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 8 1 -0.42 -0.05 0.30 0.40 0.05 -0.29 0.00 0.00 0.00 9 1 -0.15 0.06 -0.45 0.15 -0.06 0.44 -0.02 0.00 -0.04 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.04 0.06 0.00 -0.06 -0.10 0.00 -0.01 -0.02 0.00 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.03 -0.06 0.00 0.06 -0.09 0.00 0.01 -0.03 0.00 14 6 0.04 0.00 0.01 0.04 0.00 0.01 0.00 0.00 0.00 15 1 -0.14 -0.06 -0.43 -0.15 -0.06 -0.45 0.01 0.00 0.03 16 1 -0.41 0.05 0.29 -0.42 0.05 0.30 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.9346 2747.7322 2759.7294 Red. masses -- 1.0663 1.0551 1.0771 Frc consts -- 4.7370 4.6935 4.8332 IR Inten -- 83.2097 25.4753 48.9495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.03 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.17 0.04 -0.01 0.51 0.00 0.00 0.02 3 1 0.07 0.12 0.04 -0.22 -0.36 -0.13 -0.01 -0.02 -0.01 4 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 5 1 0.07 -0.12 0.04 -0.20 0.34 -0.12 0.01 -0.02 0.01 6 1 -0.01 0.00 -0.17 0.04 0.01 0.49 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 1 0.05 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 9 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 10 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 11 1 0.36 0.57 0.03 0.12 0.19 0.01 0.36 0.58 0.03 12 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 13 1 0.35 -0.55 0.02 0.11 -0.18 0.01 -0.38 0.60 -0.03 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 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 0.04 0.00 -0.03 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.08639 397.36083 709.16909 X 1.00000 0.00036 0.00246 Y -0.00036 1.00000 0.00000 Z -0.00246 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22609 0.21797 0.12213 Rotational constants (GHZ): 4.71106 4.54182 2.54487 Zero-point vibrational energy 356543.8 (Joules/Mol) 85.21602 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.36 350.43 493.68 675.42 690.72 (Kelvin) 967.04 1099.06 1159.85 1321.54 1336.88 1355.95 1382.25 1431.61 1478.99 1541.94 1595.53 1614.62 1663.44 1681.57 1704.29 1716.97 1764.01 1824.60 1826.86 1846.83 1854.59 1860.73 1882.19 1904.66 1934.91 1948.58 2591.79 3832.49 3835.31 3853.14 3865.49 3940.39 3942.46 3947.68 3950.78 3953.37 3970.63 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141497 Thermal correction to Enthalpy= 0.142441 Thermal correction to Gibbs Free Energy= 0.106832 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135312 Sum of electronic and thermal Enthalpies= 0.136256 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.791 21.906 74.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.945 9.635 Vibration 1 0.609 1.933 3.115 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.198 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725940D-49 -49.139099 -113.146958 Total V=0 0.211154D+14 13.324600 30.681026 Vib (Bot) 0.211174D-61 -61.675359 -142.012762 Vib (Bot) 1 0.171623D+01 0.234575 0.540128 Vib (Bot) 2 0.803752D+00 -0.094878 -0.218465 Vib (Bot) 3 0.540085D+00 -0.267538 -0.616029 Vib (Bot) 4 0.359475D+00 -0.444332 -1.023112 Vib (Bot) 5 0.348356D+00 -0.457977 -1.054530 Vib (V=0) 0.614244D+01 0.788341 1.815221 Vib (V=0) 1 0.228758D+01 0.359376 0.827494 Vib (V=0) 2 0.144658D+01 0.160343 0.369203 Vib (V=0) 3 0.123600D+01 0.092017 0.211878 Vib (V=0) 4 0.111581D+01 0.047590 0.109581 Vib (V=0) 5 0.110939D+01 0.045083 0.103807 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117615D+06 5.070462 11.675171 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005774 0.000043537 0.000068170 2 1 -0.000009109 0.000000198 -0.000026028 3 1 -0.000030099 -0.000050047 -0.000024256 4 6 -0.000007933 0.000017186 -0.000066297 5 1 0.000008098 -0.000015462 0.000001648 6 1 0.000012535 -0.000005485 0.000037511 7 6 -0.000000523 0.000015810 0.000007695 8 1 0.000015056 0.000003566 0.000007068 9 1 0.000030596 -0.000020690 0.000003330 10 6 0.000085183 0.000042912 -0.000010685 11 1 0.000002654 -0.000021851 0.000000816 12 6 -0.000020640 -0.000061387 0.000012877 13 1 -0.000050551 0.000050136 -0.000008191 14 6 -0.000002243 0.000031048 -0.000042393 15 1 0.000003076 -0.000025933 0.000021194 16 1 -0.000041874 -0.000003536 0.000017539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085183 RMS 0.000030662 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100945 RMS 0.000019499 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 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03420 0.03962 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07643 0.07833 0.09214 Eigenvalues --- 0.09507 0.10804 0.10838 0.14155 0.15161 Eigenvalues --- 0.15897 0.24480 0.24783 0.25344 0.25398 Eigenvalues --- 0.25457 0.25486 0.25959 0.27122 0.27347 Eigenvalues --- 0.27980 0.32132 0.36332 0.36533 0.38202 Eigenvalues --- 0.43750 0.71722 Angle between quadratic step and forces= 66.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022627 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09217 -0.00003 0.00000 -0.00015 -0.00015 2.09202 R2 2.08739 0.00006 0.00000 0.00026 0.00026 2.08765 R3 2.89990 0.00005 0.00000 0.00011 0.00011 2.90000 R4 2.90479 0.00001 0.00000 0.00002 0.00002 2.90481 R5 2.08757 0.00002 0.00000 0.00008 0.00008 2.08765 R6 2.09219 -0.00004 0.00000 -0.00017 -0.00017 2.09202 R7 2.90475 0.00003 0.00000 0.00006 0.00006 2.90481 R8 2.09353 0.00001 0.00000 0.00005 0.00005 2.09358 R9 2.09848 0.00002 0.00000 0.00003 0.00003 2.09851 R10 2.83615 0.00002 0.00000 0.00003 0.00003 2.83618 R11 2.05707 -0.00002 0.00000 -0.00009 -0.00009 2.05698 R12 2.52638 0.00010 0.00000 0.00011 0.00011 2.52649 R13 2.05672 0.00007 0.00000 0.00026 0.00026 2.05698 R14 2.83619 0.00002 0.00000 -0.00002 -0.00002 2.83618 R15 2.09860 -0.00002 0.00000 -0.00009 -0.00009 2.09851 R16 2.09342 0.00004 0.00000 0.00016 0.00016 2.09358 A1 1.85598 0.00000 0.00000 0.00001 0.00001 1.85599 A2 1.91290 0.00000 0.00000 0.00012 0.00012 1.91302 A3 1.91176 0.00000 0.00000 0.00008 0.00008 1.91183 A4 1.92478 0.00000 0.00000 -0.00013 -0.00013 1.92465 A5 1.92151 -0.00001 0.00000 -0.00003 -0.00003 1.92148 A6 1.93526 0.00000 0.00000 -0.00004 -0.00004 1.93521 A7 1.92473 0.00000 0.00000 -0.00009 -0.00009 1.92465 A8 1.91293 0.00000 0.00000 0.00009 0.00009 1.91302 A9 1.93511 0.00002 0.00000 0.00010 0.00010 1.93521 A10 1.85606 0.00000 0.00000 -0.00006 -0.00006 1.85599 A11 1.92152 -0.00001 0.00000 -0.00005 -0.00005 1.92148 A12 1.91184 0.00000 0.00000 0.00000 0.00000 1.91183 A13 1.91455 0.00001 0.00000 0.00005 0.00005 1.91460 A14 1.91685 0.00000 0.00000 -0.00001 -0.00001 1.91684 A15 1.96378 -0.00001 0.00000 -0.00005 -0.00005 1.96373 A16 1.84932 -0.00001 0.00000 -0.00031 -0.00031 1.84901 A17 1.92059 0.00000 0.00000 -0.00006 -0.00006 1.92053 A18 1.89517 0.00002 0.00000 0.00036 0.00036 1.89553 A19 2.00591 -0.00001 0.00000 -0.00008 -0.00008 2.00583 A20 2.15389 -0.00001 0.00000 -0.00004 -0.00004 2.15385 A21 2.12328 0.00002 0.00000 0.00012 0.00012 2.12340 A22 2.12334 0.00001 0.00000 0.00006 0.00006 2.12340 A23 2.15371 0.00001 0.00000 0.00013 0.00013 2.15385 A24 2.00602 -0.00003 0.00000 -0.00020 -0.00020 2.00583 A25 1.96386 -0.00001 0.00000 -0.00012 -0.00012 1.96373 A26 1.91704 -0.00002 0.00000 -0.00020 -0.00020 1.91684 A27 1.91457 0.00000 0.00000 0.00003 0.00003 1.91460 A28 1.89526 0.00002 0.00000 0.00027 0.00027 1.89553 A29 1.92043 0.00001 0.00000 0.00011 0.00011 1.92053 A30 1.84908 0.00000 0.00000 -0.00008 -0.00008 1.84901 D1 1.05532 0.00000 0.00000 -0.00012 -0.00012 1.05520 D2 3.09294 0.00000 0.00000 -0.00019 -0.00019 3.09275 D3 -1.07752 0.00001 0.00000 -0.00007 -0.00007 -1.07759 D4 -0.98221 0.00000 0.00000 -0.00013 -0.00013 -0.98235 D5 1.05540 0.00000 0.00000 -0.00020 -0.00020 1.05520 D6 -3.11505 0.00001 0.00000 -0.00008 -0.00008 -3.11513 D7 -3.11516 0.00001 0.00000 0.00003 0.00003 -3.11513 D8 -1.07755 0.00001 0.00000 -0.00004 -0.00004 -1.07759 D9 1.03518 0.00001 0.00000 0.00008 0.00008 1.03526 D10 1.34186 0.00001 0.00000 0.00001 0.00001 1.34187 D11 -2.82779 0.00001 0.00000 0.00013 0.00013 -2.82766 D12 -0.80212 0.00000 0.00000 -0.00006 -0.00006 -0.80218 D13 -2.90637 0.00001 0.00000 0.00005 0.00005 -2.90631 D14 -0.79283 0.00001 0.00000 0.00017 0.00017 -0.79266 D15 1.23284 0.00000 0.00000 -0.00002 -0.00002 1.23282 D16 -0.77152 0.00000 0.00000 -0.00016 -0.00016 -0.77168 D17 1.34202 0.00001 0.00000 -0.00004 -0.00004 1.34198 D18 -2.91550 -0.00001 0.00000 -0.00023 -0.00023 -2.91573 D19 -2.91600 0.00000 0.00000 0.00027 0.00027 -2.91573 D20 1.34136 0.00001 0.00000 0.00062 0.00062 1.34198 D21 -0.77187 0.00000 0.00000 0.00019 0.00019 -0.77168 D22 1.23248 0.00000 0.00000 0.00034 0.00034 1.23282 D23 -0.79335 0.00001 0.00000 0.00069 0.00069 -0.79266 D24 -2.90658 0.00000 0.00000 0.00027 0.00027 -2.90631 D25 -0.80263 0.00000 0.00000 0.00045 0.00045 -0.80218 D26 -2.82845 0.00002 0.00000 0.00080 0.00080 -2.82766 D27 1.34150 0.00000 0.00000 0.00037 0.00037 1.34187 D28 -2.87942 0.00000 0.00000 -0.00028 -0.00028 -2.87970 D29 0.27824 0.00000 0.00000 -0.00031 -0.00031 0.27793 D30 -0.73869 0.00000 0.00000 -0.00029 -0.00029 -0.73898 D31 2.41897 0.00000 0.00000 -0.00032 -0.00032 2.41865 D32 1.27818 0.00000 0.00000 -0.00049 -0.00049 1.27768 D33 -1.84736 0.00000 0.00000 -0.00052 -0.00052 -1.84788 D34 3.13271 0.00001 0.00000 0.00026 0.00026 3.13297 D35 -0.02582 0.00000 0.00000 0.00012 0.00012 -0.02570 D36 0.00823 0.00001 0.00000 0.00024 0.00024 0.00846 D37 3.13288 0.00000 0.00000 0.00009 0.00009 3.13297 D38 0.27779 0.00000 0.00000 0.00014 0.00014 0.27793 D39 -1.84816 0.00002 0.00000 0.00028 0.00028 -1.84788 D40 2.41848 0.00000 0.00000 0.00017 0.00017 2.41865 D41 -2.87970 -0.00001 0.00000 0.00000 0.00000 -2.87970 D42 1.27753 0.00001 0.00000 0.00015 0.00015 1.27768 D43 -0.73901 0.00000 0.00000 0.00003 0.00003 -0.73898 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-7.580163D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1046 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1047 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1071 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1078 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3369 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0884 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.5008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1078 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3398 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6009 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5355 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2816 -DE/DX = 0.0 ! ! A5 A(3,1,14) 110.0944 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.882 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2791 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6025 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.8739 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3441 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.0951 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.5401 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.6956 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.8274 -DE/DX = 0.0 ! ! A15 A(4,7,10) 112.5163 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9581 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.0419 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.585 -DE/DX = 0.0 ! ! A19 A(7,10,11) 114.9301 -DE/DX = 0.0 ! ! A20 A(7,10,12) 123.4086 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.6547 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.6582 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.3987 -DE/DX = 0.0 ! ! A24 A(13,12,14) 114.9367 -DE/DX = 0.0 ! ! A25 A(1,14,12) 112.5208 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.8384 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.6967 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.5904 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.0323 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9448 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 60.4655 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.2123 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -61.7373 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -56.2766 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 60.4702 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -178.4794 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -178.4857 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -61.7388 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 59.3116 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) 76.8829 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -162.0203 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -45.9581 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) -166.5227 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -45.4258 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 70.6363 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -44.2046 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 76.8923 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -167.0456 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -167.0744 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 76.8543 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) -44.2249 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 70.6157 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) -45.4556 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -166.5349 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -45.9871 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -162.0584 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 76.8623 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) -164.9785 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) 15.9417 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -42.3236 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 138.5966 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 73.2341 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -105.8457 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.4909 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -1.4796 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.4713 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.5008 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 15.9162 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -105.8918 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 138.5687 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -164.9948 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 73.1972 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -42.3423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|LH3115|19-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.7300554336,-1.2043266255,0.2516994243|H,-0.6 612212822,-1.2999381704,1.3525409104|H,-1.2935476428,-2.0860235987,-0. 1021807016|C,0.6800982362,-1.1962367963,-0.3535064775|H,1.2052228597,- 2.1380024959,-0.1133645074|H,0.6102281281,-1.1512553274,-1.4575236428| C,1.4895194114,0.0054755364,0.1598018813|H,2.4043697814,0.1285117637,- 0.4527648511|H,1.8395103385,-0.1907606362,1.1952441699|C,0.6936509955, 1.277896997,0.1569740733|H,1.2822045535,2.1874599223,0.2630388791|C,-0 .6387142749,1.312540885,0.0525310938|H,-1.1881859169,2.2519806203,0.06 17455341|C,-1.4871878096,0.0847293238,-0.1059434934|H,-1.843146189,0.0 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:10:26 2018.