Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8496. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66531 -0.1911 -1.19514 C 0.11251 -1.60172 -1.19644 H 0.28999 0.35833 -0.29303 H 0.29345 0.3555 -2.10146 H 0.37851 -2.10744 -0.23112 H -1.00604 -1.56666 -1.26138 C 2.7301 -0.9963 -2.35531 H 3.36959 -0.5988 -3.11554 C 2.18043 -0.19176 -1.19465 H 2.82545 0.26368 -0.47256 C 2.17816 -2.40737 -2.35531 H 2.8226 -3.26076 -2.3188 C 0.66306 -2.40737 -2.35531 H 0.10331 -2.89854 -3.12365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,3) 1.121 estimate D2E/DX2 ! ! R3 R(1,4) 1.1218 estimate D2E/DX2 ! ! R4 R(1,9) 1.5151 estimate D2E/DX2 ! ! R5 R(2,5) 1.1218 estimate D2E/DX2 ! ! R6 R(2,6) 1.121 estimate D2E/DX2 ! ! R7 R(2,13) 1.515 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.5154 estimate D2E/DX2 ! ! R10 R(7,11) 1.5152 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.5151 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5649 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3914 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.3744 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.4801 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.5589 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.3871 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.42 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.5728 estimate D2E/DX2 ! ! A9 A(1,2,13) 111.2962 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.4917 estimate D2E/DX2 ! ! A11 A(5,2,13) 109.4108 estimate D2E/DX2 ! ! A12 A(6,2,13) 109.5686 estimate D2E/DX2 ! ! A13 A(8,7,9) 124.3132 estimate D2E/DX2 ! ! A14 A(8,7,11) 124.3102 estimate D2E/DX2 ! ! A15 A(9,7,11) 111.2413 estimate D2E/DX2 ! ! A16 A(1,9,7) 111.2657 estimate D2E/DX2 ! ! A17 A(1,9,10) 127.0745 estimate D2E/DX2 ! ! A18 A(7,9,10) 121.6139 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.5585 estimate D2E/DX2 ! ! A20 A(7,11,13) 111.3625 estimate D2E/DX2 ! ! A21 A(12,11,13) 127.0333 estimate D2E/DX2 ! ! A22 A(2,13,11) 111.3094 estimate D2E/DX2 ! ! A23 A(2,13,14) 127.1057 estimate D2E/DX2 ! ! A24 A(11,13,14) 121.5422 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -55.4866 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 62.1326 estimate D2E/DX2 ! ! D3 D(3,1,2,13) -176.5268 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -173.0704 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -55.4512 estimate D2E/DX2 ! ! D6 D(4,1,2,13) 65.8893 estimate D2E/DX2 ! ! D7 D(9,1,2,5) 65.8876 estimate D2E/DX2 ! ! D8 D(9,1,2,6) -176.4932 estimate D2E/DX2 ! ! D9 D(9,1,2,13) -55.1527 estimate D2E/DX2 ! ! D10 D(2,1,9,7) 55.2381 estimate D2E/DX2 ! ! D11 D(2,1,9,10) -122.3092 estimate D2E/DX2 ! ! D12 D(3,1,9,7) 176.6158 estimate D2E/DX2 ! ! D13 D(3,1,9,10) -0.9316 estimate D2E/DX2 ! ! D14 D(4,1,9,7) -65.8064 estimate D2E/DX2 ! ! D15 D(4,1,9,10) 116.6462 estimate D2E/DX2 ! ! D16 D(1,2,13,11) 55.0823 estimate D2E/DX2 ! ! D17 D(1,2,13,14) -122.5472 estimate D2E/DX2 ! ! D18 D(5,2,13,11) -65.9633 estimate D2E/DX2 ! ! D19 D(5,2,13,14) 116.4072 estimate D2E/DX2 ! ! D20 D(6,2,13,11) 176.4253 estimate D2E/DX2 ! ! D21 D(6,2,13,14) -1.2041 estimate D2E/DX2 ! ! D22 D(8,7,9,1) 120.6853 estimate D2E/DX2 ! ! D23 D(8,7,9,10) -61.6124 estimate D2E/DX2 ! ! D24 D(11,7,9,1) -55.2366 estimate D2E/DX2 ! ! D25 D(11,7,9,10) 122.4656 estimate D2E/DX2 ! ! D26 D(8,7,11,12) 61.6304 estimate D2E/DX2 ! ! D27 D(8,7,11,13) -120.665 estimate D2E/DX2 ! ! D28 D(9,7,11,12) -122.4475 estimate D2E/DX2 ! ! D29 D(9,7,11,13) 55.2571 estimate D2E/DX2 ! ! D30 D(7,11,13,2) -55.1928 estimate D2E/DX2 ! ! D31 D(7,11,13,14) 122.589 estimate D2E/DX2 ! ! D32 D(12,11,13,2) 122.3569 estimate D2E/DX2 ! ! D33 D(12,11,13,14) -59.8613 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665308 -0.191098 -1.195142 2 6 0 0.112508 -1.601719 -1.196438 3 1 0 0.289988 0.358330 -0.293028 4 1 0 0.293453 0.355503 -2.101465 5 1 0 0.378512 -2.107441 -0.231123 6 1 0 -1.006040 -1.566658 -1.261376 7 6 0 2.730096 -0.996296 -2.355314 8 1 0 3.369589 -0.598803 -3.115543 9 6 0 2.180433 -0.191759 -1.194653 10 1 0 2.825451 0.263682 -0.472555 11 6 0 2.178165 -2.407374 -2.355314 12 1 0 2.822603 -3.260759 -2.318797 13 6 0 0.663059 -2.407374 -2.355314 14 1 0 0.103313 -2.898538 -3.123652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515071 0.000000 3 H 1.120958 2.165512 0.000000 4 H 1.121816 2.163916 1.808443 0.000000 5 H 2.164245 1.121760 2.468136 3.093785 0.000000 6 H 2.165631 1.120980 2.514551 2.467617 1.808550 7 C 2.501538 2.925970 3.470182 2.798040 3.358091 8 H 3.341751 3.911187 4.285631 3.376635 4.420680 9 C 1.515125 2.502859 2.165481 2.163908 2.800919 10 H 2.322752 3.371022 2.543573 3.012108 3.415849 11 C 2.923459 2.501802 3.932856 3.354112 2.800160 12 H 3.916547 3.369973 4.859597 4.418278 3.414983 13 C 2.501576 1.514985 3.470061 2.799024 2.164050 14 H 3.371234 2.322924 4.319082 3.416109 3.011360 6 7 8 9 10 6 H 0.000000 7 C 3.934555 0.000000 8 H 4.849826 1.070000 0.000000 9 C 3.471082 1.515435 2.295560 0.000000 10 H 4.318878 2.267469 2.832904 1.070000 0.000000 11 C 3.470254 1.515180 2.295293 2.501217 3.331411 12 H 4.318174 2.266646 2.831962 3.330892 3.978731 13 C 2.165501 2.502755 3.342781 2.925493 3.918579 14 H 2.544138 3.332995 3.994672 3.919453 4.943479 11 12 13 14 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.515106 2.322333 0.000000 14 H 2.266406 2.858939 1.070000 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171404 -0.744149 0.233685 2 6 0 -1.202857 0.696780 -0.233407 3 1 0 -2.065381 -1.288459 -0.167661 4 1 0 -1.233293 -0.774166 1.353390 5 1 0 -1.268839 0.724617 -1.352879 6 1 0 -2.117927 1.202665 0.170725 7 6 0 1.329599 -0.692418 0.233599 8 1 0 2.090814 -1.106012 0.861604 9 6 0 0.093903 -1.443900 -0.219030 10 1 0 0.163122 -2.329649 -0.815317 11 6 0 1.298417 0.748126 -0.235049 12 1 0 2.079787 1.156901 -0.841073 13 6 0 0.033103 1.448284 0.216951 14 1 0 0.067157 2.337769 0.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8941641 4.7494316 2.6732095 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.213633514264 -1.406238414922 0.441601010622 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.273070809414 1.316722697939 -0.441076235162 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -3.903004666442 -2.434833898265 -0.316833786742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.330586475468 -1.462961123255 2.557536537417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.397757449426 1.369327547139 -2.556571652228 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 -4.002301728182 2.272708285706 0.322623477151 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 2.512577289979 -1.308479879870 0.441438601415 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 3.951066379700 -2.090059663225 1.628196495315 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 C9 Shell 9 SP 6 bf 18 - 21 0.177450567941 -2.728576216888 -0.413905855065 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 H10 Shell 10 S 6 bf 22 - 22 0.308256813680 -4.402398337463 -1.540725009504 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.453652668354 1.413752457150 -0.444179156490 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.930227304574 2.186226545518 -1.589396729511 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 C13 Shell 13 SP 6 bf 28 - 31 0.062555734333 2.736860679617 0.409977981052 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 H14 Shell 14 S 6 bf 32 - 32 0.126908199989 4.417742705689 1.532032589874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4885922806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.173104984469 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04417 -0.91015 -0.89414 -0.75188 -0.73602 Alpha occ. eigenvalues -- -0.66274 -0.60389 -0.54633 -0.50391 -0.49934 Alpha occ. eigenvalues -- -0.48706 -0.47996 -0.44714 -0.42618 -0.32943 Alpha occ. eigenvalues -- -0.27512 Alpha virt. eigenvalues -- -0.00734 0.01977 0.15726 0.15793 0.16753 Alpha virt. eigenvalues -- 0.17262 0.17837 0.18486 0.20448 0.21291 Alpha virt. eigenvalues -- 0.22712 0.22763 0.23464 0.23521 0.23766 Alpha virt. eigenvalues -- 0.23989 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04417 -0.91015 -0.89414 -0.75188 -0.73602 1 1 C 1S 0.46408 -0.28790 -0.29492 0.32865 -0.11490 2 1PX 0.06299 0.10960 -0.07933 -0.06406 0.18750 3 1PY 0.08172 -0.07257 0.17695 -0.15891 -0.15799 4 1PZ -0.04055 0.01457 0.00442 0.07281 -0.02688 5 2 C 1S 0.46389 -0.29891 0.28404 -0.32187 -0.13487 6 1PX 0.06644 0.10324 0.07642 0.06241 0.18584 7 1PY -0.07908 0.07031 0.18279 -0.16409 0.15676 8 1PZ 0.04060 -0.01484 0.00394 0.07179 0.03283 9 3 H 1S 0.17365 -0.15758 -0.14492 0.20651 -0.08749 10 4 H 1S 0.18730 -0.12046 -0.12865 0.19235 -0.06838 11 5 H 1S 0.18707 -0.12535 0.12395 -0.18884 -0.08132 12 6 H 1S 0.17360 -0.16277 0.13867 -0.20173 -0.09997 13 7 C 1S 0.24812 0.49271 -0.20247 -0.31936 -0.21931 14 1PX -0.09782 -0.00249 0.08512 -0.01171 -0.19743 15 1PY 0.03672 0.09104 0.14570 0.19928 -0.17603 16 1PZ -0.03191 -0.04066 0.01057 -0.03065 -0.03635 17 8 H 1S 0.07412 0.21054 -0.09345 -0.21753 -0.16459 18 9 C 1S 0.31881 0.14964 -0.45731 -0.11202 0.39400 19 1PX -0.05159 0.19509 0.02877 -0.26957 -0.02220 20 1PY 0.11115 0.03749 -0.00081 0.02015 -0.13544 21 1PZ 0.04279 0.01422 -0.03569 0.01837 -0.05821 22 10 H 1S 0.10051 0.05957 -0.21200 -0.08038 0.28052 23 11 C 1S 0.24761 0.48521 0.22215 0.33025 -0.20735 24 1PX -0.09576 0.00725 -0.09095 0.01538 -0.21044 25 1PY -0.04139 -0.09715 0.13655 0.18543 0.17708 26 1PZ 0.03236 0.04059 0.01366 -0.02882 0.03880 27 12 H 1S 0.07325 0.20951 0.09795 0.22078 -0.16572 28 13 C 1S 0.31835 0.13155 0.46367 0.09271 0.40351 29 1PX -0.04730 0.19710 -0.02120 0.26838 -0.01292 30 1PY -0.11328 -0.02914 -0.00352 0.02413 0.13734 31 1PZ -0.04234 -0.01249 -0.03577 0.01666 0.06110 32 14 H 1S 0.10029 0.05150 0.21456 0.06704 0.28782 6 7 8 9 10 O O O O O Eigenvalues -- -0.66274 -0.60389 -0.54633 -0.50391 -0.49934 1 1 C 1S 0.15344 0.00807 -0.04369 0.03508 0.02277 2 1PX -0.06379 -0.29461 0.12271 0.28296 0.22337 3 1PY 0.00692 -0.14693 0.15647 -0.09449 -0.05508 4 1PZ 0.25833 -0.00636 0.41342 0.17330 -0.17778 5 2 C 1S -0.15185 0.00814 0.04328 0.03663 -0.02138 6 1PX 0.06024 -0.30149 -0.11981 0.27895 -0.19389 7 1PY 0.00510 0.13548 0.15473 0.10883 -0.03678 8 1PZ 0.25622 0.01041 0.41874 -0.16758 -0.17232 9 3 H 1S 0.04239 0.21354 -0.24917 -0.16259 -0.05750 10 4 H 1S 0.23493 0.01736 0.25675 0.13662 -0.12542 11 5 H 1S -0.23292 0.01531 -0.26067 0.13273 0.12202 12 6 H 1S -0.04141 0.21523 0.24661 -0.15970 0.05203 13 7 C 1S 0.24393 0.04173 -0.08148 -0.05340 0.04471 14 1PX 0.10831 0.27952 -0.19442 0.17909 -0.21746 15 1PY -0.08071 -0.13462 0.00008 -0.30986 -0.01896 16 1PZ 0.19846 0.08845 -0.16437 0.24719 -0.12261 17 8 H 1S 0.26258 0.22333 -0.21086 0.25737 -0.13694 18 9 C 1S -0.22595 0.03745 0.09379 0.00865 0.05916 19 1PX 0.05039 0.01623 0.16577 -0.15175 -0.03508 20 1PY 0.13056 -0.32298 -0.02490 0.03609 0.41978 21 1PZ 0.20312 -0.13218 0.04685 0.19990 0.19224 22 10 H 1S -0.25019 0.24654 0.05923 -0.10250 -0.30913 23 11 C 1S -0.23902 0.04348 0.07667 -0.04294 -0.04991 24 1PX -0.10537 0.28028 0.19790 0.17078 0.24203 25 1PY -0.07971 0.14507 -0.01014 0.31912 -0.04705 26 1PZ 0.19258 -0.08822 -0.15564 -0.24574 -0.11978 27 12 H 1S -0.25516 0.22898 0.20343 0.26071 0.13747 28 13 C 1S 0.21706 0.03845 -0.09008 0.00855 -0.05637 29 1PX -0.05158 0.00137 -0.17598 -0.14882 -0.02602 30 1PY 0.12434 0.32586 -0.03242 -0.05151 0.41961 31 1PZ 0.19826 0.13462 0.05347 -0.20308 0.19719 32 14 H 1S 0.24165 0.24941 -0.05554 -0.10938 0.31142 11 12 13 14 15 O O O O O Eigenvalues -- -0.48706 -0.47996 -0.44714 -0.42618 -0.32943 1 1 C 1S -0.01452 0.05279 -0.03851 0.01325 -0.06598 2 1PX 0.11381 0.19237 0.38186 0.07605 -0.14967 3 1PY -0.42038 0.33354 0.00989 0.21137 -0.01581 4 1PZ 0.01891 -0.31741 0.01649 0.37771 -0.04922 5 2 C 1S -0.01486 0.05200 0.03889 0.01412 0.06502 6 1PX 0.12964 0.22710 -0.37873 0.07642 0.14815 7 1PY 0.42590 -0.32556 0.00218 -0.20827 -0.00808 8 1PZ -0.01269 0.31653 0.03534 -0.37760 -0.05105 9 3 H 1S 0.07512 -0.13205 -0.27712 -0.23951 0.10822 10 4 H 1S 0.01269 -0.22708 -0.02020 0.30964 -0.08025 11 5 H 1S 0.00649 -0.22817 0.00642 0.31002 0.08123 12 6 H 1S 0.05566 -0.14532 0.28338 -0.23403 -0.10712 13 7 C 1S 0.01678 -0.03926 -0.07319 -0.01298 -0.03551 14 1PX 0.13668 0.25171 0.10053 0.08893 -0.33477 15 1PY 0.39176 0.07810 0.13247 0.21081 0.07594 16 1PZ -0.03000 0.02699 0.30264 -0.07419 0.35572 17 8 H 1S -0.04311 0.10486 0.10755 -0.05927 -0.11987 18 9 C 1S -0.00413 0.01132 0.08520 -0.03791 0.03307 19 1PX -0.35202 -0.20456 -0.34668 0.03156 0.14191 20 1PY -0.02178 -0.03440 -0.06354 -0.20208 -0.20532 21 1PZ -0.01994 -0.19974 0.10870 -0.13158 0.35532 22 10 H 1S 0.00420 0.10385 0.03842 0.18406 0.02265 23 11 C 1S 0.00821 -0.04455 0.07483 -0.01640 0.02946 24 1PX 0.12544 0.24599 -0.10048 0.08957 0.32577 25 1PY -0.38847 -0.07131 0.12080 -0.20413 0.09149 26 1PZ 0.04473 -0.02024 0.29960 0.08772 0.36412 27 12 H 1S -0.05870 0.10044 -0.10516 -0.06383 0.12086 28 13 C 1S 0.00766 0.01871 -0.08551 -0.03885 -0.03060 29 1PX -0.35865 -0.21152 0.33496 0.03258 -0.12788 30 1PY -0.03045 0.01070 -0.05399 0.19855 -0.21578 31 1PZ 0.00133 0.19175 0.11141 0.13411 0.35823 32 14 H 1S -0.02108 0.09457 -0.04102 0.18129 -0.02485 16 17 18 19 20 O V V V V Eigenvalues -- -0.27512 -0.00734 0.01977 0.15726 0.15793 1 1 C 1S -0.00232 -0.02557 0.05723 0.10097 0.10883 2 1PX -0.04318 0.04787 0.05145 -0.14990 0.39800 3 1PY 0.13263 -0.09832 0.02111 0.59119 -0.13952 4 1PZ -0.06344 -0.01368 -0.04383 -0.07717 -0.08977 5 2 C 1S -0.00124 0.02631 0.05692 -0.08973 0.11715 6 1PX -0.03528 -0.04288 0.05231 0.15993 0.37829 7 1PY -0.13401 -0.10078 -0.01839 0.60953 0.10342 8 1PZ 0.06359 -0.01295 0.04382 -0.06796 0.09611 9 3 H 1S -0.01116 -0.00567 -0.00607 0.09752 0.20433 10 4 H 1S -0.08734 -0.06977 -0.06336 0.00706 0.01116 11 5 H 1S -0.08678 0.06907 -0.06416 -0.00548 0.01335 12 6 H 1S -0.01219 0.00515 -0.00567 -0.08022 0.20973 13 7 C 1S 0.02657 -0.02809 0.02165 -0.01392 -0.06888 14 1PX -0.19146 0.21316 0.26110 0.02068 0.10045 15 1PY 0.21564 -0.16604 -0.07848 0.00132 0.10550 16 1PZ 0.34390 -0.35253 -0.45233 -0.05092 0.11957 17 8 H 1S -0.02022 0.00177 -0.11013 0.03685 -0.05652 18 9 C 1S -0.00980 -0.03184 0.03388 0.12129 -0.17266 19 1PX -0.04930 -0.06284 0.04371 -0.19791 0.44915 20 1PY -0.31954 -0.29538 -0.19615 0.06521 -0.06145 21 1PZ 0.40180 0.44120 0.38353 0.13011 -0.04258 22 10 H 1S 0.06721 -0.04935 -0.05861 0.03930 0.06888 23 11 C 1S 0.03038 0.03007 0.01254 0.01154 -0.07950 24 1PX -0.17544 -0.20092 0.25246 -0.01306 0.09683 25 1PY -0.22012 -0.17305 0.09318 -0.00473 -0.07915 26 1PZ -0.34173 -0.35029 0.46002 -0.06015 -0.11773 27 12 H 1S -0.02051 -0.00403 -0.10524 -0.04383 -0.05009 28 13 C 1S -0.01165 0.03254 0.03316 -0.14003 -0.16475 29 1PX -0.06553 0.07485 0.03510 0.23072 0.42055 30 1PY 0.31553 -0.28892 0.19964 0.08310 0.07494 31 1PZ -0.39850 0.43684 -0.38818 0.13488 0.03562 32 14 H 1S 0.06751 0.04856 -0.05950 -0.03298 0.06979 21 22 23 24 25 V V V V V Eigenvalues -- 0.16753 0.17262 0.17837 0.18486 0.20448 1 1 C 1S 0.07636 -0.21423 -0.08485 0.14340 -0.09758 2 1PX 0.14512 -0.25071 -0.13079 0.11988 -0.28205 3 1PY 0.06097 -0.14196 0.09340 0.05672 -0.09829 4 1PZ -0.05269 0.26724 0.07649 -0.22049 -0.30442 5 2 C 1S -0.07789 0.21080 -0.11147 -0.13028 0.09682 6 1PX -0.16044 0.24661 -0.15145 -0.10635 0.28166 7 1PY 0.05272 -0.13454 -0.07850 0.06390 -0.08627 8 1PZ -0.05243 0.26404 -0.10996 -0.20631 -0.30396 9 3 H 1S 0.09438 -0.00735 0.04178 -0.09397 -0.30834 10 4 H 1S -0.00404 -0.15690 -0.02384 0.14519 0.38035 11 5 H 1S 0.00584 0.15695 -0.04342 -0.13931 -0.37851 12 6 H 1S -0.10573 0.00249 0.04846 0.08524 0.30553 13 7 C 1S 0.03033 0.27167 -0.21676 0.42691 -0.04726 14 1PX 0.24349 -0.04126 0.28164 -0.16718 0.04590 15 1PY 0.48218 0.30341 0.23077 0.09662 0.10337 16 1PZ -0.05663 -0.12230 0.12478 -0.09245 -0.01996 17 8 H 1S 0.02117 -0.01879 0.00340 -0.18771 0.06155 18 9 C 1S 0.07023 0.11787 0.33791 -0.32587 0.17508 19 1PX 0.32889 -0.27693 0.17857 -0.11116 0.01241 20 1PY 0.07678 0.07648 0.23768 -0.18178 -0.01196 21 1PZ 0.13236 0.03556 0.12620 -0.04340 0.03565 22 10 H 1S 0.07534 -0.00263 -0.03885 0.13381 -0.14400 23 11 C 1S -0.00693 -0.26692 -0.27923 -0.39132 0.05134 24 1PX -0.25816 0.03898 0.28911 0.11551 -0.03959 25 1PY 0.48891 0.30795 -0.20449 0.13665 0.10227 26 1PZ -0.06661 -0.13265 -0.12795 -0.07835 -0.02663 27 12 H 1S -0.04388 0.00722 0.04673 0.18561 -0.07299 28 13 C 1S -0.07000 -0.10775 0.37823 0.27565 -0.16998 29 1PX -0.35281 0.26898 0.19401 0.08912 -0.01084 30 1PY 0.06280 0.07944 -0.25102 -0.14342 -0.01589 31 1PZ 0.13833 0.03457 -0.12941 -0.02511 0.03603 32 14 H 1S -0.07769 0.00099 -0.05862 -0.12711 0.14239 26 27 28 29 30 V V V V V Eigenvalues -- 0.21291 0.22712 0.22763 0.23464 0.23521 1 1 C 1S 0.07574 0.28281 -0.38351 -0.02647 0.16340 2 1PX -0.13878 -0.12003 0.23854 0.06063 -0.02148 3 1PY -0.16798 -0.16128 0.07477 -0.03989 -0.07974 4 1PZ -0.37826 0.12115 -0.04385 -0.02274 0.05016 5 2 C 1S 0.07540 0.34121 0.32882 0.07436 0.16624 6 1PX -0.14721 -0.16700 -0.21583 -0.06695 -0.00494 7 1PY 0.16251 0.16614 0.03649 -0.02176 0.08203 8 1PZ 0.38127 -0.12532 -0.02186 -0.04348 -0.04669 9 3 H 1S -0.36220 -0.27111 0.41558 0.02967 -0.11772 10 4 H 1S 0.30639 -0.28162 0.29610 0.03573 -0.14032 11 5 H 1S 0.30900 -0.32553 -0.24328 -0.08197 -0.13894 12 6 H 1S -0.36491 -0.33751 -0.36222 -0.06179 -0.10967 13 7 C 1S 0.00099 0.04735 0.05687 -0.19286 -0.22828 14 1PX 0.06027 0.07616 -0.02557 -0.36297 -0.17025 15 1PY 0.02848 -0.02749 0.01984 0.13154 0.15108 16 1PZ 0.07394 0.07467 -0.01553 -0.22321 -0.17316 17 8 H 1S -0.07135 -0.13214 -0.01302 0.52048 0.40629 18 9 C 1S 0.07649 -0.12119 0.10557 -0.14961 0.03572 19 1PX 0.13482 0.07100 -0.07631 -0.01705 0.10794 20 1PY -0.09099 0.15509 -0.14449 0.01369 -0.11194 21 1PZ -0.04401 0.05175 -0.09231 0.03859 -0.03647 22 10 H 1S -0.16308 0.23910 -0.23593 0.13684 -0.12785 23 11 C 1S 0.00174 0.03565 -0.06347 0.13271 -0.26950 24 1PX 0.06228 0.07685 0.01033 0.33142 -0.26617 25 1PY -0.03585 0.02249 0.01740 0.09859 -0.16037 26 1PZ -0.06952 -0.06947 -0.00298 -0.18132 0.21179 27 12 H 1S -0.06714 -0.11880 0.03479 -0.42535 0.51741 28 13 C 1S 0.07751 -0.13839 -0.08492 0.16964 -0.00399 29 1PX 0.13249 0.09063 0.06636 0.04997 0.09174 30 1PY 0.09551 -0.17755 -0.11412 0.04370 0.12882 31 1PZ 0.04099 -0.06979 -0.08222 0.04993 0.04032 32 14 H 1S -0.16173 0.28065 0.19352 -0.17821 -0.10951 31 32 V V Eigenvalues -- 0.23766 0.23989 1 1 C 1S -0.14843 -0.24506 2 1PX -0.02751 -0.02337 3 1PY 0.00160 -0.07437 4 1PZ -0.19974 -0.04706 5 2 C 1S -0.14277 0.24200 6 1PX -0.02635 0.02801 7 1PY -0.00557 -0.07565 8 1PZ 0.19692 -0.04813 9 3 H 1S 0.00179 0.08571 10 4 H 1S 0.24234 0.18367 11 5 H 1S 0.23675 -0.18245 12 6 H 1S 0.00068 -0.08196 13 7 C 1S -0.12253 -0.01889 14 1PX -0.06386 0.13737 15 1PY 0.04439 -0.12982 16 1PZ -0.12841 0.07098 17 8 H 1S 0.19864 -0.14621 18 9 C 1S -0.18828 -0.12986 19 1PX -0.02744 -0.05894 20 1PY 0.25611 0.33242 21 1PZ 0.21869 0.18938 22 10 H 1S 0.41426 0.40990 23 11 C 1S -0.11699 0.03357 24 1PX -0.05831 -0.12593 25 1PY -0.03152 -0.12479 26 1PZ 0.11735 0.05921 27 12 H 1S 0.18045 0.12233 28 13 C 1S -0.18316 0.12893 29 1PX -0.01843 0.04068 30 1PY -0.24836 0.33488 31 1PZ -0.21003 0.19111 32 14 H 1S 0.40038 -0.40987 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX -0.03852 1.04647 3 1PY -0.02421 0.03905 1.00427 4 1PZ 0.03398 0.04132 0.01692 1.11545 5 2 C 1S 0.20064 0.00401 0.42065 -0.13378 1.08535 6 1PX 0.02231 0.09033 0.01821 -0.00522 -0.04000 7 1PY -0.42012 0.01457 -0.66221 0.24072 0.02244 8 1PZ 0.13364 -0.00528 0.24056 -0.00188 -0.03401 9 3 H 1S 0.50208 -0.67222 -0.40546 -0.32057 -0.00696 10 4 H 1S 0.51146 -0.00983 -0.02275 0.83411 0.00682 11 5 H 1S 0.00680 0.00540 -0.00155 0.00822 0.51145 12 6 H 1S -0.00698 -0.00489 -0.00234 0.00334 0.50224 13 7 C 1S -0.00733 -0.01672 -0.00010 -0.00508 -0.01622 14 1PX 0.01779 0.01407 -0.01839 0.02169 -0.01348 15 1PY -0.00116 0.02685 0.00501 -0.00711 0.00412 16 1PZ -0.00587 0.03025 0.01559 -0.04922 0.05108 17 8 H 1S 0.03034 0.04538 -0.01022 -0.02221 0.00794 18 9 C 1S 0.23112 0.42239 -0.22025 -0.15591 -0.00098 19 1PX -0.36261 -0.47597 0.29489 0.21608 0.00275 20 1PY 0.21022 0.33607 -0.08490 -0.15647 0.00196 21 1PZ 0.07579 0.09302 -0.07240 0.09300 -0.00880 22 10 H 1S -0.02304 -0.03440 0.02715 0.01968 0.02576 23 11 C 1S -0.01566 -0.01272 -0.00420 0.00939 -0.00764 24 1PX -0.01276 0.00243 -0.03043 0.00261 0.01725 25 1PY -0.00482 0.01324 -0.02740 -0.00558 0.00140 26 1PZ -0.05132 -0.00926 -0.06961 0.01995 0.00588 27 12 H 1S 0.00782 0.00654 0.00489 -0.00993 0.03096 28 13 C 1S -0.00101 -0.01010 -0.00603 -0.00517 0.23157 29 1PX 0.00277 0.00982 0.01725 0.01194 -0.35322 30 1PY -0.00179 -0.00571 -0.00114 -0.00785 -0.22465 31 1PZ 0.00873 0.00679 0.02287 0.00492 -0.07611 32 14 H 1S 0.02587 0.00448 0.04696 -0.01468 -0.02311 6 7 8 9 10 6 1PX 1.04896 7 1PY -0.03730 1.00083 8 1PZ -0.04194 0.01519 1.11566 9 3 H 1S -0.00507 0.00199 -0.00334 0.86916 10 4 H 1S 0.00528 0.00167 -0.00816 0.01042 0.85141 11 5 H 1S -0.01322 0.02253 -0.83406 -0.00703 0.06740 12 6 H 1S -0.68769 0.37659 0.32263 -0.00409 -0.00704 13 7 C 1S -0.01341 0.00414 -0.00986 0.03878 -0.00388 14 1PX 0.00152 0.03249 -0.00277 -0.04838 0.05612 15 1PY -0.01249 -0.02705 -0.00590 -0.03105 -0.01757 16 1PZ 0.01210 -0.06903 0.01989 -0.01191 -0.08984 17 8 H 1S 0.00674 -0.00494 0.01005 -0.01067 0.00044 18 9 C 1S -0.01034 0.00548 0.00517 -0.00391 -0.00087 19 1PX 0.01020 -0.01702 -0.01164 -0.00323 0.00567 20 1PY 0.00604 -0.00188 -0.00831 -0.01490 -0.01774 21 1PZ -0.00765 0.02295 0.00485 0.00928 0.03523 22 10 H 1S 0.00642 -0.04662 0.01461 -0.01412 0.02952 23 11 C 1S -0.01750 -0.00117 0.00561 0.00625 0.00070 24 1PX 0.01384 0.01805 -0.02116 0.00386 -0.00237 25 1PY -0.02727 0.00435 -0.00812 0.00016 -0.00375 26 1PZ -0.03050 0.01417 -0.04956 0.01612 0.00664 27 12 H 1S 0.04607 0.01257 0.02184 0.00553 -0.00957 28 13 C 1S 0.41413 0.23828 0.15514 0.04166 0.00032 29 1PX -0.44901 -0.31003 -0.20812 -0.04949 0.02214 30 1PY -0.35073 -0.11181 -0.16394 -0.03517 -0.01122 31 1PZ -0.09094 -0.07620 0.09303 -0.00320 0.01835 32 14 H 1S -0.03351 -0.02872 -0.01962 -0.01097 0.00471 11 12 13 14 15 11 5 H 1S 0.85134 12 6 H 1S 0.01048 0.86907 13 7 C 1S 0.00103 0.00641 1.15490 14 1PX -0.00222 0.00408 0.05929 1.02348 15 1PY 0.00371 -0.00011 -0.03216 -0.03639 0.99279 16 1PZ -0.00671 -0.01596 0.01647 0.00472 0.02145 17 8 H 1S -0.00968 0.00548 0.61815 0.59418 -0.30988 18 9 C 1S 0.00031 0.04150 0.25618 -0.38446 -0.24123 19 1PX 0.02161 -0.05105 0.39040 -0.39390 -0.36263 20 1PY 0.01210 0.03307 0.22757 -0.09347 -0.19540 21 1PZ -0.01830 0.00320 0.13839 -0.55139 0.04854 22 10 H 1S 0.00471 -0.01089 -0.02156 0.04639 0.01463 23 11 C 1S -0.00507 0.03959 0.25847 -0.02926 0.46124 24 1PX 0.05411 -0.04926 -0.01310 0.10168 -0.00377 25 1PY 0.01953 0.02939 -0.46910 0.02903 -0.64215 26 1PZ 0.09067 0.01096 0.09234 -0.03692 0.19423 27 12 H 1S 0.00099 -0.01133 -0.02174 0.01775 -0.04437 28 13 C 1S -0.00062 -0.00426 -0.00465 -0.00202 -0.01101 29 1PX 0.00531 -0.00414 -0.00893 -0.00114 -0.02035 30 1PY 0.01760 0.01457 0.00998 0.03285 0.00535 31 1PZ -0.03525 -0.00845 0.00088 -0.02746 0.01905 32 14 H 1S 0.02934 -0.01400 0.03037 -0.00319 0.04363 16 17 18 19 20 16 1PZ 0.99786 17 8 H 1S 0.35829 0.84791 18 9 C 1S -0.11324 -0.02044 1.15162 19 1PX -0.22926 -0.03387 -0.00800 0.95754 20 1PY -0.45864 -0.02626 -0.06940 -0.01378 1.04561 21 1PZ 0.69686 0.00566 -0.01273 0.02263 -0.00966 22 10 H 1S -0.01761 0.00760 0.61425 0.02611 -0.68539 23 11 C 1S -0.09042 -0.02310 -0.00419 -0.00813 -0.01046 24 1PX 0.02847 0.01399 -0.00203 -0.00007 -0.03334 25 1PY 0.19240 0.04851 0.01060 0.01984 0.00440 26 1PZ 0.20231 0.02526 -0.00957 -0.01333 -0.00994 27 12 H 1S -0.02695 0.00123 0.02924 0.03399 -0.00653 28 13 C 1S 0.00916 0.02904 -0.01622 0.00813 0.00889 29 1PX 0.01342 0.03376 0.00826 -0.00105 0.04927 30 1PY -0.00887 0.00766 -0.00824 -0.04577 -0.07728 31 1PZ -0.02775 -0.07066 0.04138 0.06842 0.11283 32 14 H 1S -0.01984 -0.01277 0.00753 0.00087 0.00227 21 22 23 24 25 21 1PZ 1.00399 22 10 H 1S -0.34291 0.85577 23 11 C 1S 0.00105 0.02969 1.15419 24 1PX 0.02837 -0.00206 0.05360 1.01971 25 1PY 0.02004 -0.04374 0.03815 0.03664 0.99233 26 1PZ -0.02747 0.02013 -0.01900 -0.00496 0.01929 27 12 H 1S 0.07016 -0.01256 0.61694 0.59630 0.32269 28 13 C 1S -0.04161 0.00745 0.26030 -0.38909 0.22725 29 1PX -0.07337 0.00100 0.40472 -0.40781 0.35632 30 1PY 0.10986 -0.00228 -0.21007 0.08675 -0.17568 31 1PZ -0.11673 -0.00958 -0.14833 0.53970 0.06695 32 14 H 1S 0.00975 0.00239 -0.02237 0.04582 -0.01237 26 27 28 29 30 26 1PZ 0.99655 27 12 H 1S -0.34573 0.84909 28 13 C 1S 0.11164 -0.02218 1.15062 29 1PX 0.24450 -0.03832 -0.01266 0.95493 30 1PY -0.44871 0.02337 0.06853 0.00967 1.04811 31 1PZ 0.70347 -0.00004 0.01515 -0.01884 -0.01269 32 14 H 1S 0.01779 0.00759 0.61427 -0.00113 0.68698 31 32 31 1PZ 1.00391 32 14 H 1S 0.34065 0.85565 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX 0.00000 1.04647 3 1PY 0.00000 0.00000 1.00427 4 1PZ 0.00000 0.00000 0.00000 1.11545 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08535 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04896 7 1PY 0.00000 1.00083 8 1PZ 0.00000 0.00000 1.11566 9 3 H 1S 0.00000 0.00000 0.00000 0.86916 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85141 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 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1.15490 14 1PX 0.00000 0.00000 0.00000 1.02348 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99279 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99786 17 8 H 1S 0.00000 0.84791 18 9 C 1S 0.00000 0.00000 1.15162 19 1PX 0.00000 0.00000 0.00000 0.95754 20 1PY 0.00000 0.00000 0.00000 0.00000 1.04561 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.00399 22 10 H 1S 0.00000 0.85577 23 11 C 1S 0.00000 0.00000 1.15419 24 1PX 0.00000 0.00000 0.00000 1.01971 25 1PY 0.00000 0.00000 0.00000 0.00000 0.99233 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.99655 27 12 H 1S 0.00000 0.84909 28 13 C 1S 0.00000 0.00000 1.15062 29 1PX 0.00000 0.00000 0.00000 0.95493 30 1PY 0.00000 0.00000 0.00000 0.00000 1.04811 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 1PZ 1.00391 32 14 H 1S 0.00000 0.85565 Gross orbital populations: 1 1 1 C 1S 1.08548 2 1PX 1.04647 3 1PY 1.00427 4 1PZ 1.11545 5 2 C 1S 1.08535 6 1PX 1.04896 7 1PY 1.00083 8 1PZ 1.11566 9 3 H 1S 0.86916 10 4 H 1S 0.85141 11 5 H 1S 0.85134 12 6 H 1S 0.86907 13 7 C 1S 1.15490 14 1PX 1.02348 15 1PY 0.99279 16 1PZ 0.99786 17 8 H 1S 0.84791 18 9 C 1S 1.15162 19 1PX 0.95754 20 1PY 1.04561 21 1PZ 1.00399 22 10 H 1S 0.85577 23 11 C 1S 1.15419 24 1PX 1.01971 25 1PY 0.99233 26 1PZ 0.99655 27 12 H 1S 0.84909 28 13 C 1S 1.15062 29 1PX 0.95493 30 1PY 1.04811 31 1PZ 1.00391 32 14 H 1S 0.85565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251666 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.869162 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851412 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851341 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869073 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169026 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847906 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.158763 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855768 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.162780 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849093 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.157568 0.000000 14 H 0.000000 0.855646 Mulliken charges: 1 1 C -0.251666 2 C -0.250799 3 H 0.130838 4 H 0.148588 5 H 0.148659 6 H 0.130927 7 C -0.169026 8 H 0.152094 9 C -0.158763 10 H 0.144232 11 C -0.162780 12 H 0.150907 13 C -0.157568 14 H 0.144354 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027761 2 C 0.028788 7 C -0.016932 9 C -0.014531 11 C -0.011873 13 C -0.013214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6004 Y= -0.0214 Z= 0.0152 Tot= 0.6010 N-N= 1.314885922806D+02 E-N=-2.241055045581D+02 KE=-1.933054845212D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.044174 -1.061612 2 O -0.910153 -0.924285 3 O -0.894136 -0.909376 4 O -0.751885 -0.762828 5 O -0.736023 -0.745289 6 O -0.662742 -0.683503 7 O -0.603886 -0.596106 8 O -0.546325 -0.552458 9 O -0.503909 -0.496580 10 O -0.499343 -0.492117 11 O -0.487055 -0.437729 12 O -0.479964 -0.464860 13 O -0.447139 -0.442148 14 O -0.426179 -0.446777 15 O -0.329429 -0.347466 16 O -0.275118 -0.302138 17 V -0.007344 -0.288531 18 V 0.019772 -0.276580 19 V 0.157264 -0.162706 20 V 0.157929 -0.183658 21 V 0.167526 -0.160788 22 V 0.172618 -0.187510 23 V 0.178369 -0.194924 24 V 0.184859 -0.234209 25 V 0.204480 -0.231899 26 V 0.212911 -0.216655 27 V 0.227121 -0.232214 28 V 0.227631 -0.238895 29 V 0.234636 -0.206633 30 V 0.235210 -0.214653 31 V 0.237663 -0.208494 32 V 0.239889 -0.200202 Total kinetic energy from orbitals=-1.933054845212D+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 0.015514190 0.006592210 0.022844865 2 6 -0.015036272 -0.006824849 -0.022904613 3 1 0.000995011 -0.000972332 -0.006350824 4 1 0.005185375 -0.000304043 0.005786618 5 1 -0.002376126 -0.000774349 -0.007328806 6 1 0.005758501 -0.001678624 0.002572136 7 6 -0.051977761 0.013462515 0.113472911 8 1 0.010075028 -0.009031835 0.012358243 9 6 0.028059563 -0.061141257 -0.103566061 10 1 -0.006042910 0.012669413 -0.010755574 11 6 -0.108909253 0.053260173 -0.023315310 12 1 -0.004524263 0.003232319 -0.016528374 13 6 0.123979922 0.001582399 0.019134763 14 1 -0.000701005 -0.010071739 0.014580026 ------------------------------------------------------------------- Cartesian Forces: Max 0.123979922 RMS 0.039360190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115518048 RMS 0.021569036 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00566 0.00568 0.00569 0.00571 0.00868 Eigenvalues --- 0.01440 0.02635 0.03826 0.04546 0.05619 Eigenvalues --- 0.06240 0.08470 0.09152 0.09188 0.11154 Eigenvalues --- 0.15043 0.15281 0.15980 0.15984 0.16022 Eigenvalues --- 0.16038 0.21984 0.28947 0.29320 0.29326 Eigenvalues --- 0.30833 0.30841 0.30842 0.31380 0.31386 Eigenvalues --- 0.31465 0.31467 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-9.51878902D-02 EMin= 5.65817917D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.04702553 RMS(Int)= 0.00213345 Iteration 2 RMS(Cart)= 0.00254247 RMS(Int)= 0.00061147 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00061145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86307 0.00689 0.00000 0.00932 0.00898 2.87205 R2 2.11830 -0.00592 0.00000 -0.00943 -0.00943 2.10887 R3 2.11992 -0.00654 0.00000 -0.01044 -0.01044 2.10948 R4 2.86317 -0.01781 0.00000 -0.02650 -0.02620 2.83698 R5 2.11982 -0.00652 0.00000 -0.01041 -0.01041 2.10941 R6 2.11834 -0.00595 0.00000 -0.00948 -0.00948 2.10887 R7 2.86291 -0.01759 0.00000 -0.02626 -0.02596 2.83695 R8 2.02201 -0.00611 0.00000 -0.00854 -0.00854 2.01347 R9 2.86376 -0.11353 0.00000 -0.18600 -0.18628 2.67748 R10 2.86327 -0.04230 0.00000 -0.06659 -0.06632 2.79696 R11 2.02201 -0.00551 0.00000 -0.00769 -0.00769 2.01431 R12 2.02201 -0.00587 0.00000 -0.00819 -0.00819 2.01381 R13 2.86314 -0.11552 0.00000 -0.18917 -0.18945 2.67368 R14 2.02201 -0.00548 0.00000 -0.00765 -0.00765 2.01435 A1 1.91227 0.00640 0.00000 0.01892 0.01959 1.93186 A2 1.90924 0.00493 0.00000 0.00199 0.00164 1.91088 A3 1.94385 -0.01381 0.00000 -0.01586 -0.01683 1.92702 A4 1.87588 -0.00315 0.00000 -0.00531 -0.00544 1.87044 A5 1.91216 0.00723 0.00000 0.01090 0.01122 1.92338 A6 1.90917 -0.00123 0.00000 -0.01032 -0.01008 1.89909 A7 1.90974 0.00477 0.00000 0.00155 0.00126 1.91100 A8 1.91241 0.00628 0.00000 0.01882 0.01947 1.93188 A9 1.94248 -0.01331 0.00000 -0.01482 -0.01584 1.92664 A10 1.87608 -0.00309 0.00000 -0.00530 -0.00544 1.87065 A11 1.90958 -0.00135 0.00000 -0.01053 -0.01027 1.89931 A12 1.91233 0.00706 0.00000 0.01057 0.01090 1.92323 A13 2.16968 -0.00795 0.00000 -0.02177 -0.02148 2.14819 A14 2.16962 -0.01304 0.00000 -0.03364 -0.03312 2.13650 A15 1.94153 0.02062 0.00000 0.05362 0.05247 1.99400 A16 1.94195 0.00458 0.00000 0.02174 0.02006 1.96202 A17 2.21787 -0.00645 0.00000 -0.02113 -0.02025 2.19762 A18 2.12256 0.00182 0.00000 -0.00070 0.00010 2.12266 A19 2.12160 -0.00906 0.00000 -0.02344 -0.02303 2.09857 A20 1.94364 0.02084 0.00000 0.05394 0.05281 1.99646 A21 2.21715 -0.01203 0.00000 -0.03171 -0.03145 2.18570 A22 1.94271 0.00481 0.00000 0.02197 0.02028 1.96300 A23 2.21841 -0.00655 0.00000 -0.02120 -0.02033 2.19809 A24 2.12131 0.00170 0.00000 -0.00081 0.00001 2.12132 D1 -0.96842 -0.00213 0.00000 -0.01132 -0.01146 -0.97989 D2 1.08442 0.00059 0.00000 -0.00585 -0.00580 1.07862 D3 -3.08097 0.00498 0.00000 0.01041 0.01053 -3.07045 D4 -3.02065 -0.00493 0.00000 -0.01709 -0.01741 -3.03806 D5 -0.96781 -0.00221 0.00000 -0.01161 -0.01175 -0.97955 D6 1.14999 0.00218 0.00000 0.00464 0.00458 1.15456 D7 1.14995 0.00225 0.00000 0.00477 0.00471 1.15467 D8 -3.08039 0.00496 0.00000 0.01024 0.01038 -3.07001 D9 -0.96260 0.00936 0.00000 0.02650 0.02670 -0.93590 D10 0.96409 -0.00502 0.00000 -0.03229 -0.03289 0.93119 D11 -2.13470 -0.00368 0.00000 -0.03010 -0.03074 -2.16544 D12 3.08253 -0.00112 0.00000 -0.01152 -0.01181 3.07072 D13 -0.01626 0.00021 0.00000 -0.00933 -0.00965 -0.02591 D14 -1.14854 -0.00145 0.00000 -0.01763 -0.01783 -1.16637 D15 2.03586 -0.00011 0.00000 -0.01543 -0.01567 2.02019 D16 0.96137 -0.00490 0.00000 -0.03194 -0.03251 0.92886 D17 -2.13885 -0.00378 0.00000 -0.03097 -0.03157 -2.17042 D18 -1.15128 -0.00138 0.00000 -0.01729 -0.01747 -1.16874 D19 2.03169 -0.00026 0.00000 -0.01632 -0.01653 2.01516 D20 3.07920 -0.00096 0.00000 -0.01087 -0.01116 3.06805 D21 -0.02102 0.00016 0.00000 -0.00990 -0.01022 -0.03123 D22 2.10636 0.01076 0.00000 0.05127 0.05034 2.15670 D23 -1.07534 0.00927 0.00000 0.04859 0.04768 -1.02766 D24 -0.96406 0.01669 0.00000 0.07921 0.07879 -0.88527 D25 2.13743 0.01520 0.00000 0.07653 0.07613 2.21356 D26 1.07565 -0.00142 0.00000 -0.02965 -0.03028 1.04537 D27 -2.10600 -0.00788 0.00000 -0.06053 -0.06171 -2.16771 D28 -2.13711 -0.00710 0.00000 -0.05701 -0.05799 -2.19510 D29 0.96442 -0.01356 0.00000 -0.08789 -0.08941 0.87501 D30 -0.96330 0.01678 0.00000 0.07944 0.07894 -0.88435 D31 2.13958 0.01551 0.00000 0.07793 0.07747 2.21705 D32 2.13553 0.01004 0.00000 0.04688 0.04609 2.18162 D33 -1.04478 0.00876 0.00000 0.04537 0.04461 -1.00017 Item Value Threshold Converged? Maximum Force 0.115518 0.000450 NO RMS Force 0.021569 0.000300 NO Maximum Displacement 0.181198 0.001800 NO RMS Displacement 0.047707 0.001200 NO Predicted change in Energy=-4.880599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676630 -0.192604 -1.206124 2 6 0 0.127379 -1.609694 -1.199955 3 1 0 0.311343 0.375660 -0.317854 4 1 0 0.311194 0.344438 -2.113948 5 1 0 0.402815 -2.111748 -0.241781 6 1 0 -0.986988 -1.600868 -1.259011 7 6 0 2.692451 -1.000868 -2.286235 8 1 0 3.365565 -0.621051 -3.019657 9 6 0 2.177607 -0.212952 -1.227170 10 1 0 2.819310 0.261384 -0.520469 11 6 0 2.114741 -2.361076 -2.368325 12 1 0 2.751865 -3.215286 -2.374405 13 6 0 0.700611 -2.397769 -2.341924 14 1 0 0.141911 -2.907874 -3.092855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519822 0.000000 3 H 1.115966 2.180269 0.000000 4 H 1.116289 2.165133 1.796365 0.000000 5 H 2.165189 1.116252 2.490251 3.089700 0.000000 6 H 2.180282 1.115966 2.545211 2.490062 1.796470 7 C 2.425586 2.851363 3.382163 2.740423 3.264396 8 H 3.271520 3.843771 4.197790 3.328913 4.326275 9 C 1.501263 2.480940 2.157837 2.140223 2.779623 10 H 2.295061 3.348003 2.518732 2.972661 3.398363 11 C 2.849762 2.424721 3.866057 3.261486 2.741358 12 H 3.848128 3.293203 4.804211 4.323927 3.359154 13 C 2.480598 1.501250 3.455473 2.779085 2.140348 14 H 3.349383 2.295333 4.302433 3.400654 2.971617 6 7 8 9 10 6 H 0.000000 7 C 3.866971 0.000000 8 H 4.796315 1.065481 0.000000 9 C 3.455718 1.416861 2.188789 0.000000 10 H 4.301317 2.174237 2.706109 1.065929 0.000000 11 C 3.380713 1.480085 2.239750 2.433232 3.284553 12 H 4.222496 2.216969 2.742815 3.264954 3.940668 13 C 2.157718 2.433487 3.273839 2.863148 3.857159 14 H 2.519060 3.285203 3.953083 3.858424 4.881581 11 12 13 14 11 C 0.000000 12 H 1.065664 0.000000 13 C 1.414852 2.208400 0.000000 14 H 2.171632 2.724432 1.065950 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146653 -0.750940 0.237958 2 6 0 -1.184537 0.692186 -0.237238 3 1 0 -2.028769 -1.315962 -0.146755 4 1 0 -1.199011 -0.777398 1.352704 5 1 0 -1.241046 0.715957 -1.351806 6 1 0 -2.093473 1.211057 0.150043 7 6 0 1.277371 -0.683620 0.182809 8 1 0 2.062258 -1.102167 0.769342 9 6 0 0.126113 -1.414012 -0.202713 10 1 0 0.198451 -2.308504 -0.777913 11 6 0 1.238916 0.749767 -0.184035 12 1 0 2.031420 1.179822 -0.752042 13 6 0 0.053542 1.419660 0.200591 14 1 0 0.081649 2.318950 0.772199 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0519816 5.0482832 2.7820929 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2159295960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001623 -0.000140 -0.002554 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.124631042039 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0064 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 0.001193039 0.005164454 0.025491137 2 6 -0.021716216 0.002722169 -0.013848827 3 1 -0.000554782 -0.001437547 -0.004171575 4 1 0.002597452 0.001190873 0.003271217 5 1 -0.002192797 -0.001353179 -0.003475267 6 1 0.003753387 0.000180815 0.002384815 7 6 -0.020566526 0.011251863 0.066511293 8 1 0.017130534 -0.008710258 0.006340928 9 6 0.018483175 -0.032912908 -0.056968708 10 1 -0.003380864 0.018126756 -0.005773503 11 6 -0.059637279 0.023748022 -0.020816122 12 1 0.003074332 -0.001884176 -0.018701039 13 6 0.068378722 -0.001786068 0.008450936 14 1 -0.006562178 -0.014300814 0.011304714 ------------------------------------------------------------------- Cartesian Forces: Max 0.068378722 RMS 0.022832012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048013512 RMS 0.010392345 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.85D-02 DEPred=-4.88D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1450D+00 Trust test= 9.93D-01 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.00567 0.00571 0.00578 0.00858 Eigenvalues --- 0.01357 0.02061 0.03811 0.04405 0.05646 Eigenvalues --- 0.06278 0.08378 0.09061 0.09124 0.11175 Eigenvalues --- 0.15258 0.15642 0.15743 0.15969 0.16098 Eigenvalues --- 0.16169 0.21974 0.26701 0.29257 0.29277 Eigenvalues --- 0.30657 0.30837 0.31378 0.31385 0.31452 Eigenvalues --- 0.31466 0.36025 0.37230 0.37230 0.37230 Eigenvalues --- 0.45769 RFO step: Lambda=-2.49670216D-02 EMin= 5.44440824D-03 Quartic linear search produced a step of 0.68770. Iteration 1 RMS(Cart)= 0.08471453 RMS(Int)= 0.01732856 Iteration 2 RMS(Cart)= 0.01785437 RMS(Int)= 0.00433905 Iteration 3 RMS(Cart)= 0.00034488 RMS(Int)= 0.00433180 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00433180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87205 0.00840 0.00617 0.01883 0.02707 2.89911 R2 2.10887 -0.00387 -0.00649 -0.00711 -0.01359 2.09528 R3 2.10948 -0.00294 -0.00718 -0.00175 -0.00894 2.10054 R4 2.83698 0.00380 -0.01802 0.04640 0.03097 2.86795 R5 2.10941 -0.00292 -0.00716 -0.00169 -0.00885 2.10056 R6 2.10887 -0.00387 -0.00652 -0.00707 -0.01358 2.09529 R7 2.83695 0.00387 -0.01785 0.04646 0.03118 2.86813 R8 2.01347 0.00335 -0.00587 0.02206 0.01618 2.02965 R9 2.67748 -0.04761 -0.12810 -0.01099 -0.14153 2.53595 R10 2.79696 -0.00797 -0.04561 0.04750 -0.00112 2.79584 R11 2.01431 0.00220 -0.00529 0.01669 0.01140 2.02571 R12 2.01381 0.00346 -0.00563 0.02209 0.01646 2.03027 R13 2.67368 -0.04801 -0.13029 -0.00909 -0.14182 2.53186 R14 2.01435 0.00232 -0.00526 0.01710 0.01184 2.02619 A1 1.93186 0.00390 0.01347 0.00868 0.02479 1.95665 A2 1.91088 0.00119 0.00113 -0.01390 -0.01385 1.89704 A3 1.92702 -0.00622 -0.01157 0.01002 -0.00568 1.92134 A4 1.87044 -0.00196 -0.00374 -0.01123 -0.01523 1.85522 A5 1.92338 0.00469 0.00772 0.01446 0.02289 1.94627 A6 1.89909 -0.00153 -0.00693 -0.00922 -0.01494 1.88414 A7 1.91100 0.00113 0.00086 -0.01414 -0.01418 1.89681 A8 1.93188 0.00387 0.01339 0.00893 0.02491 1.95679 A9 1.92664 -0.00607 -0.01090 0.01008 -0.00519 1.92145 A10 1.87065 -0.00195 -0.00374 -0.01121 -0.01523 1.85542 A11 1.89931 -0.00157 -0.00706 -0.00939 -0.01518 1.88413 A12 1.92323 0.00464 0.00750 0.01455 0.02282 1.94605 A13 2.14819 -0.00172 -0.01477 -0.00441 -0.01250 2.13569 A14 2.13650 -0.01053 -0.02278 -0.06024 -0.07519 2.06131 A15 1.99400 0.01174 0.03609 0.06171 0.08169 2.07569 A16 1.96202 0.00459 0.01380 0.05032 0.05312 2.01514 A17 2.19762 -0.00898 -0.01393 -0.06502 -0.07350 2.12412 A18 2.12266 0.00436 0.00007 0.01559 0.02100 2.14366 A19 2.09857 -0.00714 -0.01584 -0.04653 -0.05493 2.04364 A20 1.99646 0.01186 0.03632 0.06195 0.08210 2.07856 A21 2.18570 -0.00514 -0.02163 -0.01812 -0.03320 2.15250 A22 1.96300 0.00455 0.01395 0.04999 0.05289 2.01588 A23 2.19809 -0.00906 -0.01398 -0.06582 -0.07434 2.12374 A24 2.12132 0.00449 0.00000 0.01665 0.02203 2.14335 D1 -0.97989 -0.00207 -0.00788 -0.01918 -0.02778 -1.00767 D2 1.07862 -0.00144 -0.00399 -0.03626 -0.04049 1.03813 D3 -3.07045 0.00291 0.00724 -0.00492 0.00257 -3.06788 D4 -3.03806 -0.00274 -0.01197 -0.00208 -0.01521 -3.05327 D5 -0.97955 -0.00210 -0.00808 -0.01916 -0.02792 -1.00748 D6 1.15456 0.00225 0.00315 0.01218 0.01514 1.16970 D7 1.15467 0.00227 0.00324 0.01185 0.01494 1.16961 D8 -3.07001 0.00290 0.00714 -0.00523 0.00223 -3.06778 D9 -0.93590 0.00726 0.01836 0.02611 0.04529 -0.89060 D10 0.93119 -0.00569 -0.02262 -0.06941 -0.09572 0.83547 D11 -2.16544 -0.00509 -0.02114 -0.09273 -0.11623 -2.28167 D12 3.07072 -0.00180 -0.00812 -0.04191 -0.05202 3.01870 D13 -0.02591 -0.00120 -0.00664 -0.06523 -0.07253 -0.09845 D14 -1.16637 -0.00239 -0.01226 -0.05264 -0.06640 -1.23277 D15 2.02019 -0.00179 -0.01078 -0.07596 -0.08692 1.93327 D16 0.92886 -0.00565 -0.02236 -0.07066 -0.09653 0.83233 D17 -2.17042 -0.00517 -0.02171 -0.09329 -0.11720 -2.28762 D18 -1.16874 -0.00235 -0.01201 -0.05352 -0.06695 -1.23569 D19 2.01516 -0.00187 -0.01137 -0.07616 -0.08762 1.92754 D20 3.06805 -0.00173 -0.00767 -0.04277 -0.05239 3.01566 D21 -0.03123 -0.00125 -0.00703 -0.06540 -0.07306 -0.10429 D22 2.15670 0.00917 0.03462 0.14925 0.18051 2.33721 D23 -1.02766 0.00821 0.03279 0.16899 0.19852 -0.82913 D24 -0.88527 0.01539 0.05418 0.18503 0.23909 -0.64618 D25 2.21356 0.01443 0.05235 0.20478 0.25710 2.47066 D26 1.04537 -0.00495 -0.02083 -0.17752 -0.20020 0.84517 D27 -2.16771 -0.01127 -0.04244 -0.21718 -0.26367 -2.43138 D28 -2.19510 -0.01057 -0.03988 -0.20953 -0.25276 -2.44786 D29 0.87501 -0.01690 -0.06149 -0.24919 -0.31623 0.55878 D30 -0.88435 0.01541 0.05429 0.18654 0.24051 -0.64384 D31 2.21705 0.01458 0.05327 0.20572 0.25879 2.47584 D32 2.18162 0.00868 0.03170 0.14350 0.17227 2.35389 D33 -1.00017 0.00785 0.03068 0.16267 0.19055 -0.80961 Item Value Threshold Converged? Maximum Force 0.048014 0.000450 NO RMS Force 0.010392 0.000300 NO Maximum Displacement 0.460868 0.001800 NO RMS Displacement 0.099209 0.001200 NO Predicted change in Energy=-4.806224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668941 -0.181922 -1.201658 2 6 0 0.117309 -1.613441 -1.194306 3 1 0 0.303050 0.410703 -0.338930 4 1 0 0.302350 0.336435 -2.114063 5 1 0 0.407215 -2.101777 -0.238759 6 1 0 -0.990676 -1.634025 -1.230849 7 6 0 2.715627 -1.022899 -2.180903 8 1 0 3.513637 -0.713778 -2.829900 9 6 0 2.185400 -0.208022 -1.255857 10 1 0 2.783280 0.371336 -0.580589 11 6 0 2.057238 -2.319265 -2.454511 12 1 0 2.695957 -3.167493 -2.618286 13 6 0 0.726345 -2.412720 -2.331758 14 1 0 0.120760 -2.993441 -2.999345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534144 0.000000 3 H 1.108774 2.205295 0.000000 4 H 1.111560 2.163842 1.776685 0.000000 5 H 2.163681 1.111570 2.516632 3.077765 0.000000 6 H 2.205399 1.108778 2.578790 2.516882 1.776832 7 C 2.419728 2.841368 3.356874 2.770588 3.203852 8 H 3.320592 3.875514 4.216308 3.453655 4.276729 9 C 1.517652 2.501199 2.183304 2.139820 2.789756 10 H 2.272058 3.379851 2.492285 2.916808 3.446566 11 C 2.839937 2.418600 3.873703 3.201293 2.771179 12 H 3.876759 3.330499 4.870826 4.273301 3.469329 13 C 2.501376 1.517751 3.481703 2.790164 2.139901 14 H 3.381837 2.272130 4.324261 3.450330 2.915125 6 7 8 9 10 6 H 0.000000 7 C 3.874630 0.000000 8 H 4.867510 1.074045 0.000000 9 C 3.481604 1.341967 2.120757 0.000000 10 H 4.322852 2.123552 2.601978 1.071962 0.000000 11 C 3.355098 1.479494 2.199910 2.431161 3.358281 12 H 4.227028 2.188829 2.595014 3.297779 4.084501 13 C 2.183238 2.431379 3.302051 2.854312 3.879245 14 H 2.492163 3.359497 4.091111 3.880857 4.925558 11 12 13 14 11 C 0.000000 12 H 1.074372 0.000000 13 C 1.339805 2.128650 0.000000 14 H 2.121628 2.609050 1.072214 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109912 -0.819757 0.248511 2 6 0 -1.229850 0.627116 -0.247245 3 1 0 -1.953335 -1.450752 -0.097700 4 1 0 -1.155087 -0.820678 1.359153 5 1 0 -1.277308 0.620147 -1.357780 6 1 0 -2.164255 1.111684 0.101277 7 6 0 1.296695 -0.630224 0.082967 8 1 0 2.192689 -1.015096 0.533123 9 6 0 0.228394 -1.403371 -0.165733 10 1 0 0.301939 -2.359292 -0.645220 11 6 0 1.174269 0.834740 -0.083749 12 1 0 2.009909 1.348898 -0.521497 13 6 0 -0.004130 1.422323 0.163636 14 1 0 -0.087355 2.380124 0.638329 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1460344 5.0597999 2.7579674 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.5574967298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 0.001023 -0.000109 -0.028525 Ang= 3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.823058008999E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0042 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 0.002616069 -0.002704762 0.016559020 2 6 -0.010292775 0.005520868 -0.012149549 3 1 0.000160995 -0.003197403 -0.001445135 4 1 0.001741753 0.002303341 0.000935015 5 1 -0.001320536 -0.002483405 -0.001170267 6 1 0.002867147 0.002032288 -0.000240281 7 6 0.001566029 -0.015330320 0.003377852 8 1 0.016674397 -0.008927659 0.007079235 9 6 -0.013673161 0.002018716 -0.000864268 10 1 -0.002451652 0.015796129 -0.005255912 11 6 0.010314498 0.013370316 -0.009134813 12 1 0.003922737 -0.000378208 -0.019031566 13 6 -0.006878996 0.004661414 0.011750497 14 1 -0.005246505 -0.012681314 0.009590173 ------------------------------------------------------------------- Cartesian Forces: Max 0.019031566 RMS 0.008424830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019083946 RMS 0.005488595 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.23D-02 DEPred=-4.81D-02 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-01 DXNew= 8.4853D-01 2.7495D+00 Trust test= 8.81D-01 RLast= 9.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.00566 0.00582 0.00598 0.00838 Eigenvalues --- 0.01077 0.01584 0.03689 0.04223 0.05697 Eigenvalues --- 0.06293 0.08477 0.09056 0.09205 0.11493 Eigenvalues --- 0.14299 0.15752 0.15853 0.15992 0.17339 Eigenvalues --- 0.17396 0.21980 0.29155 0.29279 0.30040 Eigenvalues --- 0.30833 0.31144 0.31382 0.31392 0.31466 Eigenvalues --- 0.32693 0.35881 0.37230 0.37230 0.37232 Eigenvalues --- 0.57531 RFO step: Lambda=-2.74048132D-02 EMin= 5.65016887D-03 Quartic linear search produced a step of 0.59413. Iteration 1 RMS(Cart)= 0.08289630 RMS(Int)= 0.04121091 Iteration 2 RMS(Cart)= 0.04302010 RMS(Int)= 0.00567849 Iteration 3 RMS(Cart)= 0.00162109 RMS(Int)= 0.00553620 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00553620 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00553620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89911 -0.00089 0.01608 -0.02618 -0.00492 2.89419 R2 2.09528 -0.00289 -0.00808 -0.00403 -0.01211 2.08317 R3 2.10054 -0.00027 -0.00531 0.00186 -0.00345 2.09710 R4 2.86795 -0.00080 0.01840 -0.03686 -0.01610 2.85185 R5 2.10056 -0.00026 -0.00526 0.00184 -0.00341 2.09715 R6 2.09529 -0.00289 -0.00807 -0.00408 -0.01215 2.08313 R7 2.86813 -0.00091 0.01853 -0.03716 -0.01628 2.85185 R8 2.02965 0.00554 0.00961 0.00336 0.01298 2.04263 R9 2.53595 0.01760 -0.08409 0.10760 0.02085 2.55679 R10 2.79584 -0.00303 -0.00066 -0.02227 -0.02827 2.76756 R11 2.02571 0.00386 0.00677 0.00171 0.00848 2.03420 R12 2.03027 0.00553 0.00978 0.00326 0.01303 2.04330 R13 2.53186 0.01908 -0.08426 0.11229 0.02536 2.55722 R14 2.02619 0.00386 0.00703 0.00143 0.00847 2.03466 A1 1.95665 0.00053 0.01473 -0.00714 0.00945 1.96610 A2 1.89704 -0.00078 -0.00823 0.00510 -0.00280 1.89424 A3 1.92134 0.00163 -0.00338 0.01566 0.00741 1.92875 A4 1.85522 0.00012 -0.00905 0.00552 -0.00396 1.85126 A5 1.94627 0.00019 0.01360 -0.00790 0.00722 1.95350 A6 1.88414 -0.00190 -0.00888 -0.01166 -0.01962 1.86453 A7 1.89681 -0.00072 -0.00843 0.00539 -0.00273 1.89408 A8 1.95679 0.00058 0.01480 -0.00714 0.00953 1.96632 A9 1.92145 0.00144 -0.00308 0.01500 0.00705 1.92851 A10 1.85542 0.00009 -0.00905 0.00546 -0.00401 1.85142 A11 1.88413 -0.00184 -0.00902 -0.01136 -0.01947 1.86466 A12 1.94605 0.00026 0.01356 -0.00772 0.00735 1.95340 A13 2.13569 0.00382 -0.00743 0.00431 0.00768 2.14337 A14 2.06131 -0.00242 -0.04467 0.00005 -0.03408 2.02723 A15 2.07569 -0.00164 0.04853 0.00091 0.02716 2.10285 A16 2.01514 0.00464 0.03156 0.02623 0.04431 2.05944 A17 2.12412 -0.00798 -0.04367 -0.02106 -0.05845 2.06566 A18 2.14366 0.00335 0.01248 -0.00443 0.01427 2.15793 A19 2.04364 -0.00068 -0.03264 0.00010 -0.02209 2.02155 A20 2.07856 -0.00185 0.04878 -0.00061 0.02576 2.10432 A21 2.15250 0.00227 -0.01973 0.00425 -0.00475 2.14775 A22 2.01588 0.00438 0.03142 0.02564 0.04355 2.05944 A23 2.12374 -0.00791 -0.04417 -0.02059 -0.05848 2.06527 A24 2.14335 0.00354 0.01309 -0.00439 0.01492 2.15826 D1 -1.00767 -0.00133 -0.01651 -0.00597 -0.02283 -1.03050 D2 1.03813 -0.00134 -0.02406 -0.00006 -0.02389 1.01424 D3 -3.06788 0.00050 0.00153 -0.00407 -0.00170 -3.06958 D4 -3.05327 -0.00130 -0.00904 -0.01177 -0.02176 -3.07503 D5 -1.00748 -0.00131 -0.01659 -0.00586 -0.02281 -1.03028 D6 1.16970 0.00053 0.00899 -0.00987 -0.00062 1.16908 D7 1.16961 0.00052 0.00888 -0.00973 -0.00061 1.16900 D8 -3.06778 0.00051 0.00133 -0.00382 -0.00166 -3.06944 D9 -0.89060 0.00235 0.02691 -0.00783 0.02053 -0.87008 D10 0.83547 -0.00419 -0.05687 -0.03594 -0.09572 0.73975 D11 -2.28167 -0.00491 -0.06906 -0.06907 -0.13812 -2.41979 D12 3.01870 -0.00217 -0.03091 -0.03934 -0.07239 2.94631 D13 -0.09845 -0.00288 -0.04309 -0.07248 -0.11479 -0.21323 D14 -1.23277 -0.00305 -0.03945 -0.04408 -0.08493 -1.31770 D15 1.93327 -0.00377 -0.05164 -0.07721 -0.12734 1.80594 D16 0.83233 -0.00418 -0.05735 -0.03531 -0.09560 0.73673 D17 -2.28762 -0.00491 -0.06963 -0.06923 -0.13887 -2.42650 D18 -1.23569 -0.00304 -0.03978 -0.04358 -0.08478 -1.32048 D19 1.92754 -0.00376 -0.05206 -0.07751 -0.12806 1.79948 D20 3.01566 -0.00219 -0.03113 -0.03907 -0.07234 2.94332 D21 -0.10429 -0.00291 -0.04341 -0.07299 -0.11561 -0.21991 D22 2.33721 0.00586 0.10725 0.14348 0.25126 2.58847 D23 -0.82913 0.00640 0.11795 0.17678 0.29499 -0.53414 D24 -0.64618 0.00791 0.14205 0.10404 0.24837 -0.39781 D25 2.47066 0.00846 0.15275 0.13734 0.29210 2.76276 D26 0.84517 -0.00977 -0.11895 -0.22789 -0.34521 0.49995 D27 -2.43138 -0.01165 -0.15665 -0.19797 -0.35396 -2.78534 D28 -2.44786 -0.01117 -0.15017 -0.18975 -0.33914 -2.78699 D29 0.55878 -0.01305 -0.18788 -0.15983 -0.34789 0.21089 D30 -0.64384 0.00787 0.14289 0.10372 0.24873 -0.39512 D31 2.47584 0.00845 0.15376 0.13785 0.29352 2.76936 D32 2.35389 0.00560 0.10235 0.13525 0.23817 2.59206 D33 -0.80961 0.00618 0.11321 0.16938 0.28296 -0.52665 Item Value Threshold Converged? Maximum Force 0.019084 0.000450 NO RMS Force 0.005489 0.000300 NO Maximum Displacement 0.568274 0.001800 NO RMS Displacement 0.119080 0.001200 NO Predicted change in Energy=-3.260977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657851 -0.179316 -1.196567 2 6 0 0.108706 -1.608998 -1.188334 3 1 0 0.290198 0.421533 -0.348615 4 1 0 0.298127 0.331415 -2.113773 5 1 0 0.410677 -2.097185 -0.238564 6 1 0 -0.992939 -1.640968 -1.211232 7 6 0 2.754490 -1.070473 -2.110375 8 1 0 3.691757 -0.865445 -2.608236 9 6 0 2.165311 -0.192326 -1.266380 10 1 0 2.711372 0.506761 -0.656591 11 6 0 2.044750 -2.276695 -2.541827 12 1 0 2.664552 -3.078396 -2.919004 13 6 0 0.719180 -2.415970 -2.307982 14 1 0 0.082404 -3.084246 -2.862233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531542 0.000000 3 H 1.102366 2.204796 0.000000 4 H 1.109736 2.158129 1.767475 0.000000 5 H 2.158029 1.109764 2.523999 3.070371 0.000000 6 H 2.204938 1.102347 2.577686 2.524229 1.767585 7 C 2.454608 2.853129 3.376776 2.828254 3.170374 8 H 3.415870 3.925207 4.281683 3.632312 4.230604 9 C 1.509132 2.498535 2.176044 2.116307 2.786330 10 H 2.231417 3.396036 2.442170 2.824513 3.499783 11 C 2.851704 2.454797 3.894749 3.167990 2.829742 12 H 3.924067 3.418581 4.949138 4.227904 3.636960 13 C 2.498324 1.509136 3.474848 2.786239 2.116432 14 H 3.397676 2.231364 4.318789 3.503351 2.822355 6 7 8 9 10 6 H 0.000000 7 C 3.895786 0.000000 8 H 4.949690 1.080912 0.000000 9 C 3.475076 1.352998 2.140959 0.000000 10 H 4.317672 2.145464 2.579346 1.076451 0.000000 11 C 3.376713 1.464532 2.169947 2.446609 3.427263 12 H 4.284848 2.166500 2.459447 3.363006 4.239582 13 C 2.175968 2.447835 3.366080 2.849706 3.903624 14 H 2.442379 3.429375 4.244410 3.904926 4.967057 11 12 13 14 11 C 0.000000 12 H 1.081268 0.000000 13 C 1.353225 2.143975 0.000000 14 H 2.146066 2.582779 1.076694 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167906 -0.744960 0.256145 2 6 0 -1.197260 0.698355 -0.255326 3 1 0 -2.046006 -1.327801 -0.067041 4 1 0 -1.202440 -0.726918 1.365197 5 1 0 -1.232736 0.678727 -1.364349 6 1 0 -2.097339 1.245766 0.069278 7 6 0 1.272677 -0.707410 -0.003172 8 1 0 2.221870 -1.165889 0.235995 9 6 0 0.127325 -1.416449 -0.129804 10 1 0 0.091980 -2.435841 -0.473805 11 6 0 1.243140 0.756809 0.003634 12 1 0 2.176792 1.247894 -0.233578 13 6 0 0.070752 1.420940 0.128744 14 1 0 -0.004492 2.440353 0.466984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0924822 5.0818034 2.7155547 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.3601167862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999514 0.001993 0.000073 0.031104 Ang= 3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.521957938941E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0027 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 0.001990845 -0.000976396 0.006502888 2 6 -0.003650625 0.001615030 -0.005556699 3 1 -0.000831367 -0.002350133 0.001444752 4 1 -0.000926310 0.003352426 -0.000976789 5 1 -0.001372249 -0.002482203 0.002244119 6 1 -0.000171424 0.002753441 -0.000874550 7 6 -0.004873910 0.005215415 0.005828665 8 1 0.009355353 -0.004986700 0.009434010 9 6 -0.000535361 -0.007786154 -0.009011043 10 1 0.000174344 0.007938593 -0.005004392 11 6 -0.008698914 0.000191746 0.001640673 12 1 -0.001725372 0.001609436 -0.013903804 13 6 0.011421912 0.003571644 0.003206736 14 1 -0.000156922 -0.007666146 0.005025433 ------------------------------------------------------------------- Cartesian Forces: Max 0.013903804 RMS 0.005273884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007528121 RMS 0.002828729 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.01D-02 DEPred=-3.26D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 1.4270D+00 3.3195D+00 Trust test= 9.23D-01 RLast= 1.11D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.00566 0.00583 0.00597 0.00843 Eigenvalues --- 0.00856 0.01631 0.03607 0.04065 0.05690 Eigenvalues --- 0.06252 0.08602 0.09145 0.09427 0.11747 Eigenvalues --- 0.13850 0.15807 0.15873 0.15995 0.18646 Eigenvalues --- 0.18802 0.22003 0.29149 0.29245 0.30086 Eigenvalues --- 0.30832 0.31144 0.31383 0.31413 0.31466 Eigenvalues --- 0.34006 0.36056 0.37230 0.37230 0.37239 Eigenvalues --- 0.58827 RFO step: Lambda=-1.48590030D-02 EMin= 5.31439359D-03 Quartic linear search produced a step of 1.30335. Iteration 1 RMS(Cart)= 0.08515351 RMS(Int)= 0.12644513 Iteration 2 RMS(Cart)= 0.06685480 RMS(Int)= 0.06299796 Iteration 3 RMS(Cart)= 0.04172027 RMS(Int)= 0.01251838 Iteration 4 RMS(Cart)= 0.00687913 RMS(Int)= 0.00684208 Iteration 5 RMS(Cart)= 0.00010479 RMS(Int)= 0.00684124 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00684124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89419 0.00026 -0.00641 0.00912 0.00928 2.90347 R2 2.08317 0.00011 -0.01578 0.00837 -0.00741 2.07576 R3 2.09710 0.00265 -0.00449 0.01752 0.01303 2.11013 R4 2.85185 0.00063 -0.02098 0.01716 -0.00150 2.85035 R5 2.09715 0.00264 -0.00445 0.01743 0.01298 2.11013 R6 2.08313 0.00011 -0.01584 0.00841 -0.00743 2.07571 R7 2.85185 0.00069 -0.02122 0.01751 -0.00154 2.85032 R8 2.04263 0.00282 0.01691 0.00488 0.02179 2.06442 R9 2.55679 -0.00475 0.02717 -0.07367 -0.04955 2.50725 R10 2.76756 0.00418 -0.03685 0.04138 -0.00133 2.76624 R11 2.03420 0.00241 0.01106 0.00599 0.01705 2.05125 R12 2.04330 0.00267 0.01699 0.00409 0.02107 2.06437 R13 2.55722 -0.00540 0.03305 -0.08179 -0.05195 2.50527 R14 2.03466 0.00226 0.01103 0.00528 0.01631 2.05097 A1 1.96610 -0.00095 0.01232 -0.03040 -0.01544 1.95066 A2 1.89424 0.00094 -0.00365 0.01535 0.01287 1.90711 A3 1.92875 -0.00114 0.00966 -0.00856 -0.00616 1.92259 A4 1.85126 -0.00018 -0.00516 0.00033 -0.00568 1.84558 A5 1.95350 0.00201 0.00941 0.01292 0.02444 1.97793 A6 1.86453 -0.00064 -0.02557 0.01357 -0.00974 1.85479 A7 1.89408 0.00100 -0.00356 0.01647 0.01356 1.90764 A8 1.96632 -0.00104 0.01242 -0.03173 -0.01645 1.94987 A9 1.92851 -0.00107 0.00919 -0.00774 -0.00531 1.92320 A10 1.85142 -0.00018 -0.00522 0.00033 -0.00566 1.84575 A11 1.86466 -0.00067 -0.02537 0.01347 -0.00979 1.85488 A12 1.95340 0.00201 0.00958 0.01250 0.02399 1.97740 A13 2.14337 -0.00083 0.01001 -0.01248 0.00152 2.14489 A14 2.02723 0.00180 -0.04442 0.04685 0.00716 2.03439 A15 2.10285 -0.00084 0.03539 -0.00525 -0.00186 2.10099 A16 2.05944 0.00291 0.05775 0.00768 0.04936 2.10881 A17 2.06566 -0.00228 -0.07619 0.01282 -0.05668 2.00898 A18 2.15793 -0.00064 0.01860 -0.02083 0.00385 2.16178 A19 2.02155 0.00241 -0.02879 0.04574 0.02188 2.04343 A20 2.10432 -0.00095 0.03358 -0.00543 -0.00365 2.10067 A21 2.14775 -0.00134 -0.00619 -0.00966 -0.01141 2.13634 A22 2.05944 0.00311 0.05676 0.00954 0.05020 2.10964 A23 2.06527 -0.00231 -0.07622 0.01293 -0.05648 2.00878 A24 2.15826 -0.00081 0.01945 -0.02272 0.00306 2.16132 D1 -1.03050 0.00008 -0.02976 0.06549 0.03544 -0.99507 D2 1.01424 -0.00012 -0.03113 0.05770 0.02730 1.04154 D3 -3.06958 0.00090 -0.00222 0.04390 0.04233 -3.02725 D4 -3.07503 0.00026 -0.02836 0.07320 0.04342 -3.03161 D5 -1.03028 0.00007 -0.02973 0.06541 0.03529 -0.99500 D6 1.16908 0.00109 -0.00081 0.05161 0.05032 1.21940 D7 1.16900 0.00112 -0.00079 0.05260 0.05116 1.22016 D8 -3.06944 0.00093 -0.00216 0.04482 0.04302 -3.02642 D9 -0.87008 0.00195 0.02675 0.03102 0.05805 -0.81202 D10 0.73975 -0.00130 -0.12475 0.01158 -0.11655 0.62320 D11 -2.41979 -0.00171 -0.18002 -0.00795 -0.18640 -2.60619 D12 2.94631 -0.00190 -0.09434 -0.02534 -0.12320 2.82311 D13 -0.21323 -0.00232 -0.14961 -0.04488 -0.19304 -0.40627 D14 -1.31770 -0.00143 -0.11070 -0.01008 -0.12298 -1.44069 D15 1.80594 -0.00185 -0.16596 -0.02962 -0.19282 1.61311 D16 0.73673 -0.00121 -0.12460 0.01328 -0.11534 0.62140 D17 -2.42650 -0.00159 -0.18100 0.00076 -0.17941 -2.60590 D18 -1.32048 -0.00144 -0.11050 -0.01009 -0.12301 -1.44349 D19 1.79948 -0.00181 -0.16691 -0.02262 -0.18708 1.61240 D20 2.94332 -0.00189 -0.09428 -0.02508 -0.12298 2.82033 D21 -0.21991 -0.00226 -0.15069 -0.03761 -0.18706 -0.40696 D22 2.58847 0.00498 0.32748 0.16607 0.49764 3.08611 D23 -0.53414 0.00544 0.38448 0.18632 0.57442 0.04028 D24 -0.39781 0.00383 0.32371 -0.06880 0.25754 -0.14027 D25 2.76276 0.00428 0.38071 -0.04855 0.33433 3.09709 D26 0.49995 -0.00753 -0.44994 -0.34284 -0.79111 -0.29116 D27 -2.78534 -0.00676 -0.46134 -0.11462 -0.56973 2.92811 D28 -2.78699 -0.00666 -0.44201 -0.12779 -0.56617 2.93002 D29 0.21089 -0.00589 -0.45342 0.10043 -0.34480 -0.13390 D30 -0.39512 0.00382 0.32418 -0.06990 0.25704 -0.13807 D31 2.76936 0.00423 0.38256 -0.05716 0.32762 3.09698 D32 2.59206 0.00496 0.31042 0.18002 0.49338 3.08544 D33 -0.52665 0.00537 0.36880 0.19276 0.56396 0.03731 Item Value Threshold Converged? Maximum Force 0.007528 0.000450 NO RMS Force 0.002829 0.000300 NO Maximum Displacement 0.819498 0.001800 NO RMS Displacement 0.181858 0.001200 NO Predicted change in Energy=-2.283328D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649975 -0.173692 -1.202496 2 6 0 0.109796 -1.611831 -1.177134 3 1 0 0.284586 0.413736 -0.349268 4 1 0 0.269272 0.346922 -2.114029 5 1 0 0.394436 -2.096011 -0.212031 6 1 0 -0.987906 -1.634363 -1.209742 7 6 0 2.772112 -1.107959 -2.045169 8 1 0 3.854279 -1.118511 -2.194298 9 6 0 2.153729 -0.185303 -1.319460 10 1 0 2.658976 0.650670 -0.846042 11 6 0 2.023388 -2.235122 -2.603483 12 1 0 2.530987 -2.847048 -3.352663 13 6 0 0.755888 -2.429926 -2.267236 14 1 0 0.136917 -3.221872 -2.676661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536451 0.000000 3 H 1.098444 2.195185 0.000000 4 H 1.116632 2.177136 1.766092 0.000000 5 H 2.177528 1.116635 2.515896 3.098578 0.000000 6 H 2.194600 1.098417 2.560149 2.514702 1.766187 7 C 2.467066 2.845224 3.373339 2.895795 3.160693 8 H 3.484812 3.911412 4.300537 3.873785 4.105533 9 C 1.508341 2.496578 2.189479 2.113240 2.823529 10 H 2.200617 3.424449 2.437344 2.722267 3.615849 11 C 2.845790 2.466738 3.888620 3.159658 2.896874 12 H 3.912577 3.481502 4.969850 4.104999 3.872012 13 C 2.497094 1.508322 3.462245 2.823323 2.113295 14 H 3.424586 2.200352 4.319283 3.615296 2.721816 6 7 8 9 10 6 H 0.000000 7 C 3.887515 0.000000 8 H 4.968119 1.092445 0.000000 9 C 3.461457 1.326779 2.127930 0.000000 10 H 4.318959 2.131545 2.525182 1.085473 0.000000 11 C 3.372138 1.463830 2.183212 2.422284 3.438076 12 H 4.294802 2.189090 2.465919 3.370627 4.305063 13 C 2.189070 2.421171 3.365287 2.809016 3.889937 14 H 2.436649 3.436810 4.298323 3.889766 4.970768 11 12 13 14 11 C 0.000000 12 H 1.092420 0.000000 13 C 1.325733 2.122055 0.000000 14 H 2.130212 2.515759 1.085326 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199743 -0.704205 0.262904 2 6 0 -1.177682 0.739361 -0.262751 3 1 0 -2.093407 -1.246765 -0.074101 4 1 0 -1.256750 -0.689506 1.377983 5 1 0 -1.236518 0.727045 -1.377766 6 1 0 -2.053889 1.308683 0.075856 7 6 0 1.242519 -0.745838 -0.083560 8 1 0 2.202134 -1.229311 -0.280614 9 6 0 0.090402 -1.403841 -0.085126 10 1 0 0.005417 -2.474173 -0.244557 11 6 0 1.264341 0.708188 0.084157 12 1 0 2.233818 1.171585 0.281037 13 6 0 0.133271 1.399742 0.084139 14 1 0 0.080549 2.471999 0.243576 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1559064 5.0679689 2.7242895 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.5029619732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.000267 0.000044 0.017293 Ang= -1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.340586124656E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445609 -0.001040675 -0.005339664 2 6 0.004623308 -0.000972062 0.002514616 3 1 0.001195795 -0.000809063 0.002736674 4 1 -0.001790851 0.000370419 0.001485626 5 1 -0.001975147 0.001124957 0.000619561 6 1 -0.001288461 0.000789535 -0.002671168 7 6 0.017072228 -0.017018159 -0.002469890 8 1 -0.001836262 0.000899736 -0.000568458 9 6 -0.011664035 0.021024045 0.009481617 10 1 0.001629007 0.000096426 0.000079547 11 6 0.017419863 0.003637127 -0.016952010 12 1 0.000154065 0.000633518 0.002006781 13 6 -0.024328344 -0.007688663 0.010308183 14 1 0.000343225 -0.001047141 -0.001231416 ------------------------------------------------------------------- Cartesian Forces: Max 0.024328344 RMS 0.008046475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023806378 RMS 0.004131471 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.81D-02 DEPred=-2.28D-02 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 1.79D+00 DXNew= 2.4000D+00 5.3818D+00 Trust test= 7.94D-01 RLast= 1.79D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00571 0.00573 0.00577 0.00661 0.00715 Eigenvalues --- 0.00863 0.01124 0.03616 0.04065 0.05693 Eigenvalues --- 0.06232 0.08680 0.09082 0.09430 0.11781 Eigenvalues --- 0.14129 0.15917 0.15966 0.16022 0.19895 Eigenvalues --- 0.19950 0.22008 0.28963 0.29115 0.30100 Eigenvalues --- 0.30830 0.31160 0.31383 0.31436 0.31466 Eigenvalues --- 0.34139 0.36479 0.37230 0.37231 0.37246 Eigenvalues --- 0.61323 RFO step: Lambda=-5.51671264D-03 EMin= 5.71281153D-03 Quartic linear search produced a step of -0.03048. Iteration 1 RMS(Cart)= 0.02927834 RMS(Int)= 0.00403307 Iteration 2 RMS(Cart)= 0.00371715 RMS(Int)= 0.00146265 Iteration 3 RMS(Cart)= 0.00001985 RMS(Int)= 0.00146256 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00146256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90347 0.00241 -0.00028 0.00317 0.00390 2.90737 R2 2.07576 0.00130 0.00023 0.00711 0.00734 2.08310 R3 2.11013 -0.00043 -0.00040 0.00401 0.00361 2.11374 R4 2.85035 0.00121 0.00005 -0.00697 -0.00691 2.84344 R5 2.11013 -0.00046 -0.00040 0.00389 0.00349 2.11363 R6 2.07571 0.00135 0.00023 0.00727 0.00750 2.08321 R7 2.85032 0.00110 0.00005 -0.00708 -0.00707 2.84325 R8 2.06442 -0.00175 -0.00066 -0.00802 -0.00868 2.05574 R9 2.50725 0.02195 0.00151 0.04284 0.04399 2.55124 R10 2.76624 0.00500 0.00004 0.01157 0.01127 2.77751 R11 2.05125 0.00087 -0.00052 -0.00008 -0.00060 2.05065 R12 2.06437 -0.00166 -0.00064 -0.00804 -0.00868 2.05570 R13 2.50527 0.02381 0.00158 0.04562 0.04679 2.55206 R14 2.05097 0.00103 -0.00050 0.00000 -0.00050 2.05047 A1 1.95066 -0.00129 0.00047 -0.02323 -0.02302 1.92764 A2 1.90711 -0.00127 -0.00039 0.00830 0.00809 1.91521 A3 1.92259 0.00345 0.00019 0.01185 0.01120 1.93379 A4 1.84558 0.00070 0.00017 0.00328 0.00356 1.84914 A5 1.97793 -0.00249 -0.00074 -0.01862 -0.01889 1.95904 A6 1.85479 0.00086 0.00030 0.02143 0.02134 1.87613 A7 1.90764 -0.00129 -0.00041 0.00815 0.00781 1.91545 A8 1.94987 -0.00112 0.00050 -0.02278 -0.02249 1.92738 A9 1.92320 0.00316 0.00016 0.01108 0.01053 1.93372 A10 1.84575 0.00066 0.00017 0.00326 0.00354 1.84929 A11 1.85488 0.00094 0.00030 0.02139 0.02129 1.87617 A12 1.97740 -0.00238 -0.00073 -0.01814 -0.01845 1.95895 A13 2.14489 0.00063 -0.00005 -0.00587 -0.00859 2.13630 A14 2.03439 0.00129 -0.00022 0.02471 0.02145 2.05585 A15 2.10099 -0.00178 0.00006 -0.00728 -0.01331 2.08767 A16 2.10881 -0.00126 -0.00150 -0.00104 -0.00566 2.10315 A17 2.00898 0.00208 0.00173 0.02423 0.02559 2.03457 A18 2.16178 -0.00071 -0.00012 -0.01585 -0.01633 2.14546 A19 2.04343 0.00026 -0.00067 0.01645 0.01290 2.05633 A20 2.10067 -0.00180 0.00011 -0.00760 -0.01344 2.08723 A21 2.13634 0.00167 0.00035 0.00221 -0.00007 2.13628 A22 2.10964 -0.00167 -0.00153 -0.00184 -0.00643 2.10321 A23 2.00878 0.00219 0.00172 0.02445 0.02590 2.03469 A24 2.16132 -0.00042 -0.00009 -0.01569 -0.01604 2.14528 D1 -0.99507 0.00146 -0.00108 0.06570 0.06477 -0.93030 D2 1.04154 0.00080 -0.00083 0.06128 0.06060 1.10214 D3 -3.02725 -0.00074 -0.00129 0.02869 0.02776 -2.99949 D4 -3.03161 0.00215 -0.00132 0.07026 0.06905 -2.96256 D5 -0.99500 0.00149 -0.00108 0.06583 0.06488 -0.93012 D6 1.21940 -0.00005 -0.00153 0.03324 0.03205 1.25144 D7 1.22016 -0.00012 -0.00156 0.03272 0.03144 1.25160 D8 -3.02642 -0.00078 -0.00131 0.02830 0.02728 -2.99914 D9 -0.81202 -0.00231 -0.00177 -0.00429 -0.00556 -0.81758 D10 0.62320 -0.00076 0.00355 -0.06976 -0.06619 0.55701 D11 -2.60619 0.00053 0.00568 0.01853 0.02545 -2.58074 D12 2.82311 -0.00162 0.00376 -0.10553 -0.10205 2.72106 D13 -0.40627 -0.00033 0.00588 -0.01723 -0.01042 -0.41669 D14 -1.44069 -0.00156 0.00375 -0.09818 -0.09486 -1.53554 D15 1.61311 -0.00027 0.00588 -0.00989 -0.00322 1.60989 D16 0.62140 -0.00085 0.00352 -0.06775 -0.06437 0.55703 D17 -2.60590 0.00042 0.00547 0.01753 0.02405 -2.58185 D18 -1.44349 -0.00153 0.00375 -0.09561 -0.09233 -1.53581 D19 1.61240 -0.00026 0.00570 -0.01033 -0.00391 1.60849 D20 2.82033 -0.00164 0.00375 -0.10314 -0.09970 2.72063 D21 -0.40696 -0.00037 0.00570 -0.01786 -0.01129 -0.41825 D22 3.08611 0.00040 -0.01517 0.01645 0.00256 3.08867 D23 0.04028 -0.00115 -0.01751 -0.08201 -0.09730 -0.05702 D24 -0.14027 0.00238 -0.00785 0.18561 0.17738 0.03711 D25 3.09709 0.00083 -0.01019 0.08715 0.07752 -3.10858 D26 -0.29116 0.00155 0.02411 0.06819 0.09416 -0.19700 D27 2.92811 -0.00027 0.01737 -0.08823 -0.06927 2.85884 D28 2.93002 -0.00029 0.01726 -0.08926 -0.07134 2.85867 D29 -0.13390 -0.00211 0.01051 -0.24568 -0.23477 -0.36867 D30 -0.13807 0.00226 -0.00783 0.18307 0.17505 0.03698 D31 3.09698 0.00076 -0.00999 0.08797 0.07871 -3.10750 D32 3.08544 0.00042 -0.01504 0.01749 0.00330 3.08874 D33 0.03731 -0.00109 -0.01719 -0.07761 -0.09305 -0.05574 Item Value Threshold Converged? Maximum Force 0.023806 0.000450 NO RMS Force 0.004131 0.000300 NO Maximum Displacement 0.094118 0.001800 NO RMS Displacement 0.030731 0.001200 NO Predicted change in Energy=-3.548637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650116 -0.173233 -1.216316 2 6 0 0.118993 -1.616389 -1.169028 3 1 0 0.296942 0.395938 -0.340851 4 1 0 0.235627 0.352570 -2.112346 5 1 0 0.377838 -2.082304 -0.185702 6 1 0 -0.981830 -1.623408 -1.227294 7 6 0 2.792545 -1.142587 -2.003217 8 1 0 3.870293 -1.138389 -2.151067 9 6 0 2.149856 -0.159578 -1.337408 10 1 0 2.667577 0.668213 -0.863816 11 6 0 2.015794 -2.207654 -2.653288 12 1 0 2.520000 -2.823184 -3.395089 13 6 0 0.751656 -2.453988 -2.246958 14 1 0 0.141026 -3.246314 -2.667332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538514 0.000000 3 H 1.102328 2.183347 0.000000 4 H 1.118543 2.186379 1.773086 0.000000 5 H 2.186516 1.118484 2.484412 3.108182 0.000000 6 H 2.183203 1.102386 2.549275 2.483950 1.773188 7 C 2.479690 2.840464 3.370246 2.963990 3.165002 8 H 3.489245 3.907062 4.289508 3.928773 4.117145 9 C 1.504682 2.505005 2.176008 2.127697 2.857158 10 H 2.214145 3.436253 2.442853 2.751879 3.642539 11 C 2.840569 2.480015 3.883363 3.164864 2.964387 12 H 3.907142 3.489490 4.963175 4.116942 3.929113 13 C 2.504871 1.504583 3.458626 2.856777 2.127596 14 H 3.436342 2.214059 4.324677 3.642654 2.751269 6 7 8 9 10 6 H 0.000000 7 C 3.883188 0.000000 8 H 4.963033 1.087851 0.000000 9 C 3.458667 1.350059 2.140098 0.000000 10 H 4.324559 2.143094 2.523362 1.085156 0.000000 11 C 3.370542 1.469796 2.198800 2.438058 3.449296 12 H 4.289710 2.199089 2.491870 3.386127 4.314972 13 C 2.175902 2.438116 3.386133 2.836646 3.915607 14 H 2.443018 3.449241 4.314778 3.915614 4.995964 11 12 13 14 11 C 0.000000 12 H 1.087828 0.000000 13 C 1.350492 2.140456 0.000000 14 H 2.143308 2.523526 1.085064 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184605 -0.719467 0.274949 2 6 0 -1.185928 0.717421 -0.274940 3 1 0 -2.064174 -1.273146 -0.092372 4 1 0 -1.278657 -0.697469 1.389314 5 1 0 -1.280111 0.695531 -1.389236 6 1 0 -2.066453 1.269391 0.092839 7 6 0 1.260080 -0.720334 -0.140238 8 1 0 2.218118 -1.199499 -0.329927 9 6 0 0.106768 -1.417102 -0.056308 10 1 0 0.051177 -2.487992 -0.222643 11 6 0 1.259077 0.722446 0.140270 12 1 0 2.216185 1.203384 0.330045 13 6 0 0.104109 1.417306 0.056323 14 1 0 0.046912 2.488176 0.221639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0897842 5.0335467 2.7095502 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1413574402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000907 -0.000015 -0.007864 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.326971204667E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412388 0.001034760 -0.003379929 2 6 0.002165203 -0.001989463 0.001884191 3 1 0.000931409 -0.000022901 0.001167880 4 1 -0.000102877 -0.001143310 0.002544664 5 1 -0.001382651 0.001722423 -0.001684290 6 1 -0.000529299 -0.000140490 -0.001369206 7 6 -0.005895812 0.010169092 -0.005725220 8 1 -0.001216978 -0.001814321 0.001680567 9 6 0.003931410 -0.006977206 -0.000038481 10 1 -0.000082357 -0.000132058 -0.000677736 11 6 -0.003666558 -0.006728362 0.010953509 12 1 -0.000779808 0.002598408 -0.000529833 13 6 0.005685065 0.003473406 -0.005191714 14 1 0.000530865 -0.000049977 0.000365597 ------------------------------------------------------------------- Cartesian Forces: Max 0.010953509 RMS 0.003605668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008283684 RMS 0.001706609 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.36D-03 DEPred=-3.55D-03 R= 3.84D-01 Trust test= 3.84D-01 RLast= 4.95D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.00575 0.00582 0.00624 0.00710 Eigenvalues --- 0.01085 0.01963 0.03648 0.04110 0.05637 Eigenvalues --- 0.06150 0.08867 0.09146 0.09362 0.11824 Eigenvalues --- 0.13897 0.15957 0.16000 0.16028 0.19974 Eigenvalues --- 0.20151 0.21996 0.28812 0.28977 0.29926 Eigenvalues --- 0.30830 0.31038 0.31383 0.31449 0.31466 Eigenvalues --- 0.34087 0.35847 0.37183 0.37230 0.37231 Eigenvalues --- 0.61413 RFO step: Lambda=-1.10564289D-03 EMin= 5.65474052D-03 Quartic linear search produced a step of -0.33894. Iteration 1 RMS(Cart)= 0.03195469 RMS(Int)= 0.00103072 Iteration 2 RMS(Cart)= 0.00111518 RMS(Int)= 0.00035914 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00035914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90737 -0.00038 -0.00132 0.00528 0.00358 2.91095 R2 2.08310 0.00062 -0.00249 0.00379 0.00130 2.08440 R3 2.11374 -0.00254 -0.00122 -0.00690 -0.00812 2.10562 R4 2.84344 -0.00111 0.00234 -0.00166 0.00058 2.84402 R5 2.11363 -0.00252 -0.00118 -0.00690 -0.00809 2.10554 R6 2.08321 0.00060 -0.00254 0.00385 0.00131 2.08452 R7 2.84325 -0.00102 0.00240 -0.00160 0.00071 2.84396 R8 2.05574 -0.00144 0.00294 -0.00712 -0.00417 2.05157 R9 2.55124 -0.00780 -0.01491 0.01174 -0.00301 2.54824 R10 2.77751 -0.00227 -0.00382 -0.00121 -0.00476 2.77275 R11 2.05065 -0.00044 0.00020 -0.00088 -0.00068 2.04997 R12 2.05570 -0.00147 0.00294 -0.00700 -0.00406 2.05164 R13 2.55206 -0.00828 -0.01586 0.01382 -0.00186 2.55020 R14 2.05047 -0.00040 0.00017 -0.00056 -0.00039 2.05008 A1 1.92764 0.00034 0.00780 -0.01043 -0.00220 1.92544 A2 1.91521 -0.00033 -0.00274 -0.00180 -0.00450 1.91071 A3 1.93379 -0.00033 -0.00379 0.01700 0.01263 1.94641 A4 1.84914 0.00007 -0.00121 0.00052 -0.00084 1.84830 A5 1.95904 0.00003 0.00640 -0.01784 -0.01133 1.94771 A6 1.87613 0.00023 -0.00723 0.01259 0.00576 1.88189 A7 1.91545 -0.00034 -0.00265 -0.00225 -0.00480 1.91065 A8 1.92738 0.00032 0.00762 -0.00980 -0.00178 1.92560 A9 1.93372 -0.00030 -0.00357 0.01652 0.01231 1.94603 A10 1.84929 0.00007 -0.00120 0.00042 -0.00093 1.84836 A11 1.87617 0.00022 -0.00722 0.01253 0.00574 1.88191 A12 1.95895 0.00001 0.00625 -0.01742 -0.01104 1.94791 A13 2.13630 -0.00005 0.00291 -0.00035 0.00148 2.13778 A14 2.05585 -0.00148 -0.00727 -0.00318 -0.01153 2.04432 A15 2.08767 0.00173 0.00451 0.00865 0.01284 2.10051 A16 2.10315 -0.00096 0.00192 -0.00055 0.00193 2.10508 A17 2.03457 0.00067 -0.00867 0.00769 -0.00065 2.03392 A18 2.14546 0.00029 0.00553 -0.00720 -0.00133 2.14413 A19 2.05633 -0.00153 -0.00437 -0.00713 -0.01255 2.04378 A20 2.08723 0.00182 0.00455 0.00903 0.01328 2.10051 A21 2.13628 -0.00009 0.00002 0.00313 0.00210 2.13838 A22 2.10321 -0.00090 0.00218 -0.00118 0.00153 2.10474 A23 2.03469 0.00064 -0.00878 0.00773 -0.00076 2.03393 A24 2.14528 0.00025 0.00544 -0.00659 -0.00084 2.14444 D1 -0.93030 0.00077 -0.02195 0.09263 0.07061 -0.85969 D2 1.10214 0.00085 -0.02054 0.08607 0.06561 1.16775 D3 -2.99949 0.00089 -0.00941 0.06841 0.05892 -2.94056 D4 -2.96256 0.00068 -0.02340 0.09919 0.07556 -2.88699 D5 -0.93012 0.00076 -0.02199 0.09262 0.07057 -0.85955 D6 1.25144 0.00079 -0.01086 0.07496 0.06388 1.31532 D7 1.25160 0.00081 -0.01066 0.07432 0.06346 1.31507 D8 -2.99914 0.00089 -0.00925 0.06776 0.05847 -2.94067 D9 -0.81758 0.00092 0.00188 0.05010 0.05178 -0.76580 D10 0.55701 0.00002 0.02243 -0.02839 -0.00610 0.55092 D11 -2.58074 -0.00065 -0.00863 -0.01175 -0.02070 -2.60144 D12 2.72106 0.00023 0.03459 -0.04235 -0.00792 2.71314 D13 -0.41669 -0.00043 0.00353 -0.02571 -0.02252 -0.43921 D14 -1.53554 0.00048 0.03215 -0.04389 -0.01170 -1.54724 D15 1.60989 -0.00019 0.00109 -0.02725 -0.02630 1.58359 D16 0.55703 0.00003 0.02182 -0.02839 -0.00666 0.55037 D17 -2.58185 -0.00061 -0.00815 -0.01325 -0.02165 -2.60351 D18 -1.53581 0.00048 0.03129 -0.04304 -0.01169 -1.54750 D19 1.60849 -0.00017 0.00133 -0.02790 -0.02668 1.58181 D20 2.72063 0.00024 0.03379 -0.04159 -0.00794 2.71269 D21 -0.41825 -0.00040 0.00383 -0.02645 -0.02294 -0.44119 D22 3.08867 0.00043 -0.00087 0.04310 0.04247 3.13114 D23 -0.05702 0.00115 0.03298 0.02540 0.05803 0.00101 D24 0.03711 -0.00218 -0.06012 -0.02505 -0.08498 -0.04787 D25 -3.10858 -0.00146 -0.02627 -0.04274 -0.06942 3.10519 D26 -0.19700 -0.00251 -0.03191 -0.07416 -0.10599 -0.30299 D27 2.85884 0.00003 0.02348 -0.00981 0.01350 2.87234 D28 2.85867 0.00005 0.02418 -0.00902 0.01539 2.87407 D29 -0.36867 0.00258 0.07957 0.05533 0.13488 -0.23379 D30 0.03698 -0.00214 -0.05933 -0.02529 -0.08452 -0.04754 D31 -3.10750 -0.00145 -0.02668 -0.04140 -0.06855 3.10714 D32 3.08874 0.00045 -0.00112 0.04162 0.04093 3.12967 D33 -0.05574 0.00114 0.03154 0.02552 0.05690 0.00116 Item Value Threshold Converged? Maximum Force 0.008284 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.099835 0.001800 NO RMS Displacement 0.031690 0.001200 NO Predicted change in Energy=-1.061226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655198 -0.173856 -1.201994 2 6 0 0.109753 -1.614313 -1.181314 3 1 0 0.328201 0.372499 -0.301321 4 1 0 0.219396 0.376007 -2.067597 5 1 0 0.325279 -2.078913 -0.191796 6 1 0 -0.988883 -1.609531 -1.280124 7 6 0 2.788008 -1.117503 -2.045146 8 1 0 3.865361 -1.126843 -2.178714 9 6 0 2.152792 -0.152649 -1.349499 10 1 0 2.674308 0.674781 -0.880279 11 6 0 2.032893 -2.237031 -2.619047 12 1 0 2.534387 -2.837668 -3.371673 13 6 0 0.757739 -2.464716 -2.240478 14 1 0 0.152001 -3.260572 -2.660729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540407 0.000000 3 H 1.103015 2.183926 0.000000 4 H 1.114245 2.181489 1.769628 0.000000 5 H 2.181419 1.114204 2.453860 3.091355 0.000000 6 H 2.184095 1.103080 2.573171 2.454061 1.769689 7 C 2.479970 2.857634 3.363284 2.971337 3.228660 8 H 3.488167 3.916252 4.275995 3.945119 4.169707 9 C 1.504990 2.517689 2.168776 2.129122 2.896649 10 H 2.213705 3.450727 2.435320 2.743279 3.684396 11 C 2.857057 2.480589 3.884260 3.228132 2.971951 12 H 3.915961 3.488999 4.959787 4.169832 3.945564 13 C 2.517341 1.504958 3.463326 2.896448 2.129076 14 H 3.450932 2.213735 4.335557 3.685248 2.742621 6 7 8 9 10 6 H 0.000000 7 C 3.884875 0.000000 8 H 4.960255 1.085642 0.000000 9 C 3.463732 1.348469 2.137649 0.000000 10 H 4.335542 2.140590 2.519998 1.084797 0.000000 11 C 3.364164 1.467278 2.187316 2.443518 3.451576 12 H 4.277420 2.186998 2.474180 3.382917 4.308586 13 C 2.168941 2.444408 3.383938 2.843532 3.921711 14 H 2.435902 3.452567 4.309778 3.921948 5.001903 11 12 13 14 11 C 0.000000 12 H 1.085682 0.000000 13 C 1.349509 2.138965 0.000000 14 H 2.141758 2.521914 1.084857 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183756 -0.737329 0.253259 2 6 0 -1.196480 0.717395 -0.253169 3 1 0 -2.041974 -1.294036 -0.159274 4 1 0 -1.317046 -0.746769 1.359462 5 1 0 -1.329911 0.724442 -1.359332 6 1 0 -2.064223 1.259228 0.159414 7 6 0 1.270784 -0.716246 -0.100348 8 1 0 2.229686 -1.178600 -0.313314 9 6 0 0.120872 -1.419377 -0.059394 10 1 0 0.078643 -2.489043 -0.234939 11 6 0 1.258664 0.737146 0.100671 12 1 0 2.210239 1.215123 0.312207 13 6 0 0.096321 1.421566 0.059414 14 1 0 0.036155 2.490726 0.233173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0785584 5.0272364 2.6861336 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0566231088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002061 -0.000020 -0.003791 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317658708624E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618342 -0.000166870 -0.002027096 2 6 0.001946657 -0.000769072 0.000524837 3 1 0.000359777 -0.000214297 0.001155960 4 1 -0.000127522 -0.000105913 0.000850726 5 1 -0.000648898 0.000386842 -0.000401381 6 1 -0.000598605 0.000328322 -0.001001492 7 6 -0.003370164 0.002231433 0.005726013 8 1 0.000169555 0.000473003 -0.000800447 9 6 0.001814973 -0.005736129 -0.002721217 10 1 -0.000179356 0.000566761 -0.001168159 11 6 -0.007866990 0.001363976 0.000306817 12 1 0.000276981 -0.000685386 0.000471197 13 6 0.006984107 0.002937220 -0.001844764 14 1 0.000621143 -0.000609889 0.000929007 ------------------------------------------------------------------- Cartesian Forces: Max 0.007866990 RMS 0.002370549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007928644 RMS 0.001328792 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -9.31D-04 DEPred=-1.06D-03 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 4.0363D+00 9.8055D-01 Trust test= 8.78D-01 RLast= 3.27D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.00566 0.00567 0.00632 0.00747 Eigenvalues --- 0.01074 0.02776 0.03599 0.04003 0.05615 Eigenvalues --- 0.06099 0.08958 0.09251 0.09458 0.11924 Eigenvalues --- 0.14209 0.15995 0.15999 0.16027 0.20224 Eigenvalues --- 0.20284 0.22000 0.28968 0.29103 0.30097 Eigenvalues --- 0.30813 0.30962 0.31241 0.31383 0.31466 Eigenvalues --- 0.34106 0.36858 0.37211 0.37230 0.37238 Eigenvalues --- 0.68576 RFO step: Lambda=-7.21067342D-04 EMin= 4.03537136D-03 Quartic linear search produced a step of -0.07162. Iteration 1 RMS(Cart)= 0.03241531 RMS(Int)= 0.00064423 Iteration 2 RMS(Cart)= 0.00070499 RMS(Int)= 0.00011726 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00011726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91095 -0.00143 -0.00026 -0.00044 -0.00077 2.91018 R2 2.08440 0.00073 -0.00009 0.00318 0.00309 2.08749 R3 2.10562 -0.00066 0.00058 -0.00518 -0.00460 2.10102 R4 2.84402 -0.00146 -0.00004 -0.00237 -0.00240 2.84162 R5 2.10554 -0.00064 0.00058 -0.00511 -0.00454 2.10100 R6 2.08452 0.00069 -0.00009 0.00308 0.00299 2.08751 R7 2.84396 -0.00137 -0.00005 -0.00218 -0.00225 2.84171 R8 2.05157 0.00026 0.00030 -0.00044 -0.00014 2.05143 R9 2.54824 -0.00663 0.00022 -0.00781 -0.00756 2.54068 R10 2.77275 -0.00096 0.00034 -0.00205 -0.00168 2.77107 R11 2.04997 -0.00016 0.00005 0.00093 0.00098 2.05095 R12 2.05164 0.00018 0.00029 -0.00061 -0.00032 2.05132 R13 2.55020 -0.00793 0.00013 -0.01038 -0.01023 2.53997 R14 2.05008 -0.00026 0.00003 0.00084 0.00087 2.05095 A1 1.92544 0.00024 0.00016 -0.00760 -0.00741 1.91803 A2 1.91071 0.00012 0.00032 -0.00029 -0.00006 1.91065 A3 1.94641 -0.00090 -0.00090 0.00783 0.00685 1.95326 A4 1.84830 0.00002 0.00006 0.00212 0.00220 1.85050 A5 1.94771 0.00023 0.00081 -0.01150 -0.01070 1.93700 A6 1.88189 0.00035 -0.00041 0.00972 0.00933 1.89123 A7 1.91065 0.00013 0.00034 -0.00022 0.00003 1.91068 A8 1.92560 0.00014 0.00013 -0.00781 -0.00763 1.91797 A9 1.94603 -0.00074 -0.00088 0.00825 0.00727 1.95330 A10 1.84836 0.00004 0.00007 0.00198 0.00206 1.85043 A11 1.88191 0.00030 -0.00041 0.00972 0.00933 1.89124 A12 1.94791 0.00018 0.00079 -0.01165 -0.01087 1.93705 A13 2.13778 -0.00015 -0.00011 0.00150 0.00140 2.13918 A14 2.04432 -0.00015 0.00083 -0.00362 -0.00278 2.04153 A15 2.10051 0.00033 -0.00092 0.00259 0.00189 2.10240 A16 2.10508 0.00021 -0.00014 0.00449 0.00408 2.10916 A17 2.03392 -0.00009 0.00005 -0.00252 -0.00292 2.03100 A18 2.14413 -0.00013 0.00009 -0.00248 -0.00282 2.14131 A19 2.04378 -0.00006 0.00090 -0.00411 -0.00315 2.04062 A20 2.10051 0.00039 -0.00095 0.00277 0.00205 2.10257 A21 2.13838 -0.00030 -0.00015 0.00156 0.00147 2.13985 A22 2.10474 0.00047 -0.00011 0.00495 0.00459 2.10934 A23 2.03393 -0.00015 0.00005 -0.00256 -0.00285 2.03108 A24 2.14444 -0.00033 0.00006 -0.00292 -0.00319 2.14125 D1 -0.85969 0.00040 -0.00506 0.07448 0.06941 -0.79028 D2 1.16775 0.00060 -0.00470 0.07225 0.06755 1.23530 D3 -2.94056 0.00040 -0.00422 0.05739 0.05313 -2.88743 D4 -2.88699 0.00016 -0.00541 0.07647 0.07104 -2.81596 D5 -0.85955 0.00037 -0.00505 0.07424 0.06917 -0.79038 D6 1.31532 0.00017 -0.00457 0.05937 0.05476 1.37008 D7 1.31507 0.00022 -0.00455 0.05966 0.05507 1.37014 D8 -2.94067 0.00043 -0.00419 0.05743 0.05320 -2.88747 D9 -0.76580 0.00023 -0.00371 0.04257 0.03879 -0.72702 D10 0.55092 -0.00005 0.00044 -0.02825 -0.02785 0.52307 D11 -2.60144 -0.00053 0.00148 -0.07971 -0.07824 -2.67968 D12 2.71314 -0.00024 0.00057 -0.04090 -0.04036 2.67279 D13 -0.43921 -0.00072 0.00161 -0.09235 -0.09075 -0.52996 D14 -1.54724 0.00012 0.00084 -0.03886 -0.03809 -1.58533 D15 1.58359 -0.00036 0.00188 -0.09032 -0.08849 1.49510 D16 0.55037 0.00001 0.00048 -0.02839 -0.02795 0.52242 D17 -2.60351 -0.00044 0.00155 -0.07480 -0.07328 -2.67678 D18 -1.54750 0.00010 0.00084 -0.03932 -0.03855 -1.58605 D19 1.58181 -0.00035 0.00191 -0.08573 -0.08388 1.49793 D20 2.71269 -0.00022 0.00057 -0.04110 -0.04056 2.67213 D21 -0.44119 -0.00067 0.00164 -0.08751 -0.08589 -0.52708 D22 3.13114 -0.00062 -0.00304 -0.01796 -0.02105 3.11009 D23 0.00101 -0.00011 -0.00416 0.03683 0.03260 0.03361 D24 -0.04787 0.00032 0.00609 -0.00267 0.00342 -0.04445 D25 3.10519 0.00083 0.00497 0.05212 0.05707 -3.12093 D26 -0.30299 0.00089 0.00759 0.04099 0.04848 -0.25451 D27 2.87234 0.00000 -0.00097 0.03392 0.03292 2.90526 D28 2.87407 -0.00001 -0.00110 0.02640 0.02526 2.89933 D29 -0.23379 -0.00089 -0.00966 0.01933 0.00970 -0.22409 D30 -0.04754 0.00038 0.00605 -0.00224 0.00381 -0.04373 D31 3.10714 0.00086 0.00491 0.04719 0.05206 -3.12399 D32 3.12967 -0.00056 -0.00293 -0.00959 -0.01257 3.11710 D33 0.00116 -0.00008 -0.00408 0.03983 0.03568 0.03684 Item Value Threshold Converged? Maximum Force 0.007929 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.109295 0.001800 NO RMS Displacement 0.032378 0.001200 NO Predicted change in Energy=-4.047931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661732 -0.176566 -1.186332 2 6 0 0.101806 -1.611137 -1.195708 3 1 0 0.357570 0.339618 -0.258275 4 1 0 0.211076 0.402643 -2.021528 5 1 0 0.271654 -2.081808 -0.202870 6 1 0 -0.993376 -1.586223 -1.337961 7 6 0 2.787330 -1.117837 -2.045294 8 1 0 3.861228 -1.115357 -2.204029 9 6 0 2.156549 -0.156498 -1.348487 10 1 0 2.675722 0.698176 -0.926703 11 6 0 2.033279 -2.238611 -2.615884 12 1 0 2.544374 -2.850353 -3.352693 13 6 0 0.761682 -2.464368 -2.243508 14 1 0 0.175809 -3.291985 -2.630441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539999 0.000000 3 H 1.104650 2.179366 0.000000 4 H 1.111813 2.179272 1.770451 0.000000 5 H 2.179290 1.111804 2.423583 3.079560 0.000000 6 H 2.179336 1.104663 2.588366 2.423542 1.770406 7 C 2.478300 2.859576 3.349828 2.991573 3.263800 8 H 3.486231 3.923743 4.263629 3.957428 4.221813 9 C 1.503720 2.522158 2.161254 2.133187 2.927812 10 H 2.211049 3.468477 2.439096 2.713018 3.745903 11 C 2.859508 2.478147 3.874737 3.263419 2.991746 12 H 3.922575 3.486313 4.953126 4.218799 3.959457 13 C 2.522231 1.503770 3.459305 2.927831 2.133233 14 H 3.468055 2.211151 4.341515 3.744636 2.714188 6 7 8 9 10 6 H 0.000000 7 C 3.874718 0.000000 8 H 4.953682 1.085569 0.000000 9 C 3.459226 1.344469 2.134782 0.000000 10 H 4.341646 2.135792 2.515132 1.085317 0.000000 11 C 3.349528 1.466389 2.184655 2.440632 3.448302 12 H 4.262962 2.184018 2.462468 3.379956 4.300552 13 C 2.161338 2.440427 3.380618 2.841299 3.924183 14 H 2.438672 3.448095 4.301378 3.924031 5.007363 11 12 13 14 11 C 0.000000 12 H 1.085511 0.000000 13 C 1.344095 2.134776 0.000000 14 H 2.135417 2.515311 1.085318 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190490 -0.734670 0.236676 2 6 0 -1.192977 0.730868 -0.236385 3 1 0 -2.036614 -1.278522 -0.219997 4 1 0 -1.359888 -0.769897 1.334943 5 1 0 -1.363408 0.765600 -1.334500 6 1 0 -2.040497 1.272004 0.220956 7 6 0 1.264858 -0.724307 -0.099678 8 1 0 2.225684 -1.194264 -0.285187 9 6 0 0.114379 -1.419063 -0.063486 10 1 0 0.076262 -2.496658 -0.186974 11 6 0 1.262397 0.728587 0.098791 12 1 0 2.221302 1.200130 0.289795 13 6 0 0.109994 1.419427 0.062739 14 1 0 0.068190 2.496562 0.189020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0835398 5.0366455 2.6803030 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0856399516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001646 -0.000013 0.003427 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.313642821417E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550494 -0.000465375 0.000902603 2 6 -0.000215654 0.000246423 -0.000964553 3 1 -0.000020511 0.000091216 0.000696924 4 1 0.000244474 0.000392319 0.000033092 5 1 -0.000142902 -0.000419651 -0.000075727 6 1 -0.000577746 0.000130610 -0.000365807 7 6 -0.001050144 0.000576656 0.001907049 8 1 0.000574307 0.000186385 -0.000181660 9 6 -0.000105080 -0.000328274 -0.003947669 10 1 -0.000040865 -0.000320489 0.000783312 11 6 -0.001748256 0.000992945 -0.000392762 12 1 0.000304758 -0.000719928 -0.000149912 13 6 0.002668484 -0.000810774 0.002187903 14 1 -0.000441358 0.000447936 -0.000432792 ------------------------------------------------------------------- Cartesian Forces: Max 0.003947669 RMS 0.001019299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001606281 RMS 0.000404800 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -4.02D-04 DEPred=-4.05D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 4.0363D+00 9.3049D-01 Trust test= 9.92D-01 RLast= 3.10D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00566 0.00571 0.00619 0.00962 Eigenvalues --- 0.01355 0.02865 0.03589 0.04210 0.05602 Eigenvalues --- 0.06050 0.09300 0.09324 0.09460 0.11970 Eigenvalues --- 0.14025 0.15965 0.16000 0.16121 0.20442 Eigenvalues --- 0.20550 0.22000 0.29004 0.29070 0.30198 Eigenvalues --- 0.30800 0.30870 0.31383 0.31466 0.31529 Eigenvalues --- 0.34106 0.36427 0.37230 0.37233 0.37235 Eigenvalues --- 0.62934 RFO step: Lambda=-4.55282714D-04 EMin= 2.35978515D-03 Quartic linear search produced a step of 0.09844. Iteration 1 RMS(Cart)= 0.03676235 RMS(Int)= 0.00080140 Iteration 2 RMS(Cart)= 0.00090125 RMS(Int)= 0.00024539 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00024539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00012 -0.00008 0.00189 0.00155 2.91173 R2 2.08749 0.00063 0.00030 0.00357 0.00387 2.09136 R3 2.10102 0.00008 -0.00045 -0.00378 -0.00424 2.09679 R4 2.84162 -0.00044 -0.00024 -0.00189 -0.00220 2.83942 R5 2.10100 0.00009 -0.00045 -0.00371 -0.00415 2.09685 R6 2.08751 0.00062 0.00029 0.00346 0.00375 2.09126 R7 2.84171 -0.00049 -0.00022 -0.00204 -0.00235 2.83937 R8 2.05143 0.00060 -0.00001 0.00234 0.00233 2.05376 R9 2.54068 -0.00161 -0.00074 -0.01053 -0.01114 2.52954 R10 2.77107 0.00004 -0.00017 -0.00360 -0.00356 2.76752 R11 2.05095 0.00003 0.00010 0.00127 0.00137 2.05232 R12 2.05132 0.00065 -0.00003 0.00239 0.00236 2.05368 R13 2.53997 -0.00118 -0.00101 -0.01058 -0.01148 2.52849 R14 2.05095 0.00005 0.00009 0.00128 0.00137 2.05232 A1 1.91803 0.00000 -0.00073 -0.00578 -0.00609 1.91193 A2 1.91065 0.00035 -0.00001 0.00044 0.00055 1.91119 A3 1.95326 -0.00016 0.00067 0.01320 0.01291 1.96617 A4 1.85050 0.00000 0.00022 0.00042 0.00050 1.85100 A5 1.93700 0.00031 -0.00105 -0.00595 -0.00674 1.93026 A6 1.89123 -0.00049 0.00092 -0.00294 -0.00170 1.88952 A7 1.91068 0.00033 0.00000 0.00022 0.00033 1.91101 A8 1.91797 0.00004 -0.00075 -0.00550 -0.00583 1.91215 A9 1.95330 -0.00019 0.00072 0.01310 0.01284 1.96614 A10 1.85043 0.00000 0.00020 0.00041 0.00048 1.85090 A11 1.89124 -0.00047 0.00092 -0.00281 -0.00157 1.88967 A12 1.93705 0.00030 -0.00107 -0.00603 -0.00684 1.93021 A13 2.13918 -0.00007 0.00014 0.00175 0.00192 2.14111 A14 2.04153 0.00015 -0.00027 -0.00407 -0.00431 2.03723 A15 2.10240 -0.00008 0.00019 0.00217 0.00221 2.10461 A16 2.10916 0.00050 0.00040 0.01070 0.01037 2.11953 A17 2.03100 -0.00043 -0.00029 -0.00775 -0.00818 2.02282 A18 2.14131 -0.00003 -0.00028 -0.00018 -0.00060 2.14071 A19 2.04062 0.00024 -0.00031 -0.00287 -0.00314 2.03749 A20 2.10257 -0.00012 0.00020 0.00206 0.00211 2.10468 A21 2.13985 -0.00011 0.00014 0.00097 0.00115 2.14100 A22 2.10934 0.00042 0.00045 0.01013 0.00999 2.11932 A23 2.03108 -0.00042 -0.00028 -0.00802 -0.00827 2.02281 A24 2.14125 0.00003 -0.00031 -0.00025 -0.00053 2.14072 D1 -0.79028 0.00000 0.00683 0.08644 0.09323 -0.69705 D2 1.23530 0.00021 0.00665 0.08392 0.09068 1.32599 D3 -2.88743 0.00049 0.00523 0.08139 0.08664 -2.80079 D4 -2.81596 -0.00020 0.00699 0.08897 0.09578 -2.72018 D5 -0.79038 0.00001 0.00681 0.08646 0.09323 -0.69715 D6 1.37008 0.00029 0.00539 0.08393 0.08918 1.45926 D7 1.37014 0.00028 0.00542 0.08388 0.08916 1.45930 D8 -2.88747 0.00049 0.00524 0.08137 0.08661 -2.80086 D9 -0.72702 0.00077 0.00382 0.07884 0.08257 -0.64445 D10 0.52307 -0.00049 -0.00274 -0.06269 -0.06562 0.45745 D11 -2.67968 0.00014 -0.00770 -0.01322 -0.02106 -2.70074 D12 2.67279 -0.00039 -0.00397 -0.06502 -0.06920 2.60358 D13 -0.52996 0.00025 -0.00893 -0.01555 -0.02465 -0.55461 D14 -1.58533 -0.00051 -0.00375 -0.06955 -0.07332 -1.65865 D15 1.49510 0.00013 -0.00871 -0.02008 -0.02876 1.46634 D16 0.52242 -0.00048 -0.00275 -0.05704 -0.06000 0.46242 D17 -2.67678 0.00006 -0.00721 -0.02177 -0.02912 -2.70591 D18 -1.58605 -0.00046 -0.00379 -0.06365 -0.06748 -1.65353 D19 1.49793 0.00008 -0.00826 -0.02838 -0.03660 1.46133 D20 2.67213 -0.00035 -0.00399 -0.05914 -0.06336 2.60877 D21 -0.52708 0.00019 -0.00846 -0.02387 -0.03248 -0.55956 D22 3.11009 0.00017 -0.00207 0.03424 0.03231 -3.14079 D23 0.03361 -0.00050 0.00321 -0.01819 -0.01506 0.01854 D24 -0.04445 0.00022 0.00034 0.02065 0.02103 -0.02342 D25 -3.12093 -0.00045 0.00562 -0.03179 -0.02635 3.13590 D26 -0.25451 0.00008 0.00477 0.00216 0.00691 -0.24760 D27 2.90526 -0.00010 0.00324 -0.00726 -0.00393 2.90133 D28 2.89933 0.00004 0.00249 0.01498 0.01750 2.91683 D29 -0.22409 -0.00015 0.00095 0.00556 0.00666 -0.21743 D30 -0.04373 0.00017 0.00037 0.01478 0.01519 -0.02854 D31 -3.12399 -0.00038 0.00512 -0.02254 -0.01758 -3.14157 D32 3.11710 -0.00003 -0.00124 0.00486 0.00373 3.12083 D33 0.03684 -0.00059 0.00351 -0.03246 -0.02904 0.00780 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.126496 0.001800 NO RMS Displacement 0.036696 0.001200 NO Predicted change in Energy=-2.581612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667218 -0.178143 -1.170029 2 6 0 0.093261 -1.607493 -1.210797 3 1 0 0.398877 0.301339 -0.209367 4 1 0 0.190895 0.435066 -1.962645 5 1 0 0.208527 -2.081348 -0.214103 6 1 0 -0.995372 -1.564168 -1.404899 7 6 0 2.784657 -1.108491 -2.063661 8 1 0 3.859159 -1.105430 -2.226673 9 6 0 2.154724 -0.145622 -1.379666 10 1 0 2.674638 0.709511 -0.957858 11 6 0 2.039327 -2.246016 -2.607077 12 1 0 2.559626 -2.872797 -3.326438 13 6 0 0.777179 -2.476908 -2.227636 14 1 0 0.193717 -3.309808 -2.608865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540821 0.000000 3 H 1.106698 2.177132 0.000000 4 H 1.109571 2.178727 1.770627 0.000000 5 H 2.178620 1.109605 2.390284 3.064319 0.000000 6 H 2.177254 1.106650 2.617889 2.390657 1.770549 7 C 2.479450 2.867053 3.334362 3.019995 3.317192 8 H 3.487814 3.932692 4.245241 3.987356 4.281352 9 C 1.502558 2.532827 2.156936 2.129246 2.982157 10 H 2.205149 3.477930 2.430212 2.693306 3.797864 11 C 2.867732 2.478807 3.863820 3.319668 3.017494 12 H 3.936047 3.487104 4.945716 4.291011 3.980036 13 C 2.532774 1.502528 3.454733 2.982205 2.129355 14 H 3.478761 2.205122 4.340515 3.800223 2.691509 6 7 8 9 10 6 H 0.000000 7 C 3.863965 0.000000 8 H 4.944919 1.086802 0.000000 9 C 3.454853 1.338574 2.131608 0.000000 10 H 4.340326 2.130736 2.511373 1.086041 0.000000 11 C 3.334598 1.464508 2.181154 2.435469 3.443644 12 H 4.247685 2.181289 2.453947 3.375108 4.296083 13 C 2.156833 2.435040 3.373359 2.837531 3.919943 14 H 2.431199 3.443256 4.294277 3.920275 5.003571 11 12 13 14 11 C 0.000000 12 H 1.086760 0.000000 13 C 1.338022 2.131012 0.000000 14 H 2.130242 2.510660 1.086041 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204406 -0.727915 0.211186 2 6 0 -1.187633 0.753388 -0.212595 3 1 0 -2.031147 -1.251538 -0.305631 4 1 0 -1.425894 -0.800382 1.296008 5 1 0 -1.403648 0.830389 -1.298244 6 1 0 -2.004664 1.294940 0.301074 7 6 0 1.256673 -0.740028 -0.089837 8 1 0 2.213878 -1.219322 -0.277381 9 6 0 0.103944 -1.419267 -0.049454 10 1 0 0.052980 -2.495627 -0.184861 11 6 0 1.272098 0.713105 0.091685 12 1 0 2.241136 1.174191 0.263179 13 6 0 0.134395 1.416257 0.052805 14 1 0 0.106929 2.494102 0.183119 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0915605 5.0348984 2.6686910 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0825950551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002435 0.000147 0.006165 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.311849099708E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106053 -0.000343243 0.000746793 2 6 -0.000632973 0.000851034 -0.000756489 3 1 0.000054023 0.000017743 0.000043178 4 1 -0.000350750 0.000850782 -0.000685569 5 1 -0.000021098 -0.000743239 0.000847707 6 1 -0.000062377 0.000020530 -0.000040731 7 6 0.003416693 -0.003227326 -0.000906414 8 1 0.000337384 0.000720291 -0.000642420 9 6 -0.002099647 0.003059251 0.002933949 10 1 0.000029364 0.000529865 -0.000270647 11 6 0.004608037 0.000169370 -0.002704086 12 1 0.000054201 -0.000534978 -0.000231048 13 6 -0.005052787 -0.000965265 0.001541388 14 1 -0.000174015 -0.000404815 0.000124389 ------------------------------------------------------------------- Cartesian Forces: Max 0.005052787 RMS 0.001615663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005899550 RMS 0.001019216 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.79D-04 DEPred=-2.58D-04 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 4.0363D+00 9.9379D-01 Trust test= 6.95D-01 RLast= 3.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00566 0.00590 0.00617 0.01029 Eigenvalues --- 0.01570 0.02733 0.03536 0.04126 0.05582 Eigenvalues --- 0.05999 0.09410 0.09447 0.09589 0.12075 Eigenvalues --- 0.14304 0.15996 0.16001 0.16211 0.20736 Eigenvalues --- 0.20762 0.21999 0.28975 0.29061 0.30318 Eigenvalues --- 0.30850 0.30973 0.31383 0.31466 0.31721 Eigenvalues --- 0.34107 0.36668 0.37223 0.37230 0.37234 Eigenvalues --- 0.91358 RFO step: Lambda=-2.00407763D-04 EMin= 1.48208957D-03 Quartic linear search produced a step of -0.17185. Iteration 1 RMS(Cart)= 0.02606109 RMS(Int)= 0.00042148 Iteration 2 RMS(Cart)= 0.00047142 RMS(Int)= 0.00006410 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91173 0.00070 -0.00027 0.00228 0.00197 2.91370 R2 2.09136 0.00003 -0.00067 0.00306 0.00240 2.09376 R3 2.09679 0.00111 0.00073 0.00001 0.00073 2.09752 R4 2.83942 0.00077 0.00038 -0.00128 -0.00088 2.83854 R5 2.09685 0.00108 0.00071 -0.00004 0.00068 2.09753 R6 2.09126 0.00007 -0.00065 0.00309 0.00245 2.09371 R7 2.83937 0.00074 0.00040 -0.00096 -0.00063 2.83874 R8 2.05376 0.00043 -0.00040 0.00088 0.00048 2.05424 R9 2.52954 0.00519 0.00191 0.00138 0.00337 2.53290 R10 2.76752 0.00162 0.00061 0.00092 0.00158 2.76909 R11 2.05232 0.00033 -0.00024 0.00075 0.00051 2.05283 R12 2.05368 0.00049 -0.00041 0.00101 0.00061 2.05428 R13 2.52849 0.00590 0.00197 0.00307 0.00502 2.53352 R14 2.05232 0.00036 -0.00023 0.00081 0.00058 2.05290 A1 1.91193 -0.00008 0.00105 -0.00321 -0.00216 1.90977 A2 1.91119 -0.00003 -0.00009 0.00077 0.00068 1.91188 A3 1.96617 0.00058 -0.00222 0.00923 0.00697 1.97315 A4 1.85100 0.00002 -0.00009 -0.00019 -0.00028 1.85072 A5 1.93026 -0.00028 0.00116 -0.00514 -0.00396 1.92630 A6 1.88952 -0.00024 0.00029 -0.00194 -0.00165 1.88787 A7 1.91101 0.00004 -0.00006 0.00101 0.00100 1.91201 A8 1.91215 -0.00010 0.00100 -0.00358 -0.00253 1.90961 A9 1.96614 0.00051 -0.00221 0.00964 0.00729 1.97343 A10 1.85090 0.00001 -0.00008 -0.00020 -0.00030 1.85060 A11 1.88967 -0.00029 0.00027 -0.00244 -0.00214 1.88753 A12 1.93021 -0.00021 0.00118 -0.00495 -0.00372 1.92649 A13 2.14111 0.00003 -0.00033 -0.00101 -0.00162 2.13949 A14 2.03723 0.00070 0.00074 0.00113 0.00159 2.03882 A15 2.10461 -0.00073 -0.00038 0.00065 0.00015 2.10476 A16 2.11953 0.00034 -0.00178 0.00621 0.00440 2.12393 A17 2.02282 -0.00024 0.00141 -0.00367 -0.00241 2.02040 A18 2.14071 -0.00010 0.00010 -0.00292 -0.00296 2.13775 A19 2.03749 0.00070 0.00054 0.00056 0.00108 2.03857 A20 2.10468 -0.00081 -0.00036 0.00075 0.00038 2.10505 A21 2.14100 0.00011 -0.00020 -0.00137 -0.00159 2.13940 A22 2.11932 0.00022 -0.00172 0.00702 0.00522 2.12454 A23 2.02281 -0.00020 0.00142 -0.00388 -0.00238 2.02044 A24 2.14072 -0.00001 0.00009 -0.00290 -0.00273 2.13799 D1 -0.69705 -0.00004 -0.01602 0.06277 0.04675 -0.65030 D2 1.32599 -0.00006 -0.01558 0.06108 0.04551 1.37149 D3 -2.80079 -0.00004 -0.01489 0.05883 0.04395 -2.75684 D4 -2.72018 0.00000 -0.01646 0.06439 0.04792 -2.67226 D5 -0.69715 -0.00002 -0.01602 0.06269 0.04668 -0.65046 D6 1.45926 0.00000 -0.01533 0.06044 0.04512 1.50438 D7 1.45930 -0.00006 -0.01532 0.06025 0.04493 1.50423 D8 -2.80086 -0.00007 -0.01488 0.05856 0.04369 -2.75716 D9 -0.64445 -0.00006 -0.01419 0.05631 0.04213 -0.60232 D10 0.45745 -0.00001 0.01128 -0.03238 -0.02110 0.43635 D11 -2.70074 -0.00022 0.00362 -0.05735 -0.05373 -2.75447 D12 2.60358 0.00010 0.01189 -0.03374 -0.02185 2.58174 D13 -0.55461 -0.00012 0.00424 -0.05871 -0.05448 -0.60908 D14 -1.65865 -0.00018 0.01260 -0.03790 -0.02529 -1.68394 D15 1.46634 -0.00039 0.00494 -0.06287 -0.05792 1.40842 D16 0.46242 -0.00016 0.01031 -0.04768 -0.03738 0.42504 D17 -2.70591 -0.00006 0.00500 -0.03761 -0.03260 -2.73851 D18 -1.65353 -0.00034 0.01160 -0.05344 -0.04183 -1.69536 D19 1.46133 -0.00024 0.00629 -0.04337 -0.03705 1.42428 D20 2.60877 -0.00007 0.01089 -0.04908 -0.03821 2.57056 D21 -0.55956 0.00002 0.00558 -0.03901 -0.03343 -0.59300 D22 -3.14079 -0.00037 -0.00555 -0.04415 -0.04969 3.09271 D23 0.01854 -0.00013 0.00259 -0.01747 -0.01486 0.00368 D24 -0.02342 0.00007 -0.00361 -0.00486 -0.00849 -0.03191 D25 3.13590 0.00030 0.00453 0.02182 0.02634 -3.12094 D26 -0.24760 0.00051 -0.00119 0.04512 0.04394 -0.20365 D27 2.90133 0.00054 0.00068 0.05482 0.05552 2.95684 D28 2.91683 0.00011 -0.00301 0.00811 0.00508 2.92192 D29 -0.21743 0.00014 -0.00114 0.01782 0.01666 -0.20077 D30 -0.02854 0.00017 -0.00261 0.01105 0.00844 -0.02010 D31 -3.14157 0.00008 0.00302 0.00029 0.00333 -3.13824 D32 3.12083 0.00021 -0.00064 0.02134 0.02069 3.14152 D33 0.00780 0.00011 0.00499 0.01058 0.01558 0.02338 Item Value Threshold Converged? Maximum Force 0.005900 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.094086 0.001800 NO RMS Displacement 0.026018 0.001200 NO Predicted change in Energy=-1.175508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672468 -0.181264 -1.155880 2 6 0 0.083422 -1.604682 -1.221070 3 1 0 0.416245 0.279215 -0.181251 4 1 0 0.194539 0.454170 -1.930359 5 1 0 0.158739 -2.083908 -0.222727 6 1 0 -0.998755 -1.545207 -1.451064 7 6 0 2.789540 -1.110198 -2.063277 8 1 0 3.856590 -1.078664 -2.268477 9 6 0 2.158149 -0.148906 -1.374936 10 1 0 2.674334 0.722753 -0.982711 11 6 0 2.047531 -2.256034 -2.595919 12 1 0 2.566476 -2.884555 -3.315225 13 6 0 0.782227 -2.485853 -2.216960 14 1 0 0.204928 -3.327175 -2.589858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541864 0.000000 3 H 1.107968 2.177398 0.000000 4 H 1.109959 2.180438 1.771762 0.000000 5 H 2.180539 1.109964 2.377473 3.059270 0.000000 6 H 2.177260 1.107944 2.634988 2.377221 1.771666 7 C 2.483603 2.876961 3.332420 3.032976 3.355124 8 H 3.490248 3.951019 4.246919 3.984284 4.343928 9 C 1.502092 2.539183 2.154623 2.127900 3.011554 10 H 2.203338 3.490930 2.436808 2.668249 3.844885 11 C 2.875619 2.484390 3.862539 3.349889 3.037961 12 H 3.944341 3.491292 4.945172 4.323312 4.000223 13 C 2.539502 1.502195 3.453065 3.011852 2.127737 14 H 3.488789 2.203480 4.341899 3.838439 2.674164 6 7 8 9 10 6 H 0.000000 7 C 3.862022 0.000000 8 H 4.945725 1.087058 0.000000 9 C 3.452751 1.340355 2.132503 0.000000 10 H 4.342185 2.130869 2.509188 1.086313 0.000000 11 C 3.331040 1.465341 2.183143 2.437832 3.445068 12 H 4.240262 2.182997 2.453837 3.378643 4.297083 13 C 2.154834 2.438309 3.381499 2.839628 3.924104 14 H 2.433334 3.445649 4.300433 3.923328 5.008273 11 12 13 14 11 C 0.000000 12 H 1.087081 0.000000 13 C 1.340679 2.132767 0.000000 14 H 2.131330 2.509777 1.086347 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185256 -0.766936 0.197451 2 6 0 -1.213723 0.724041 -0.194367 3 1 0 -1.986499 -1.305976 -0.345724 4 1 0 -1.422307 -0.871800 1.276719 5 1 0 -1.463019 0.820276 -1.271683 6 1 0 -2.029652 1.233705 0.355218 7 6 0 1.281097 -0.704763 -0.088071 8 1 0 2.256366 -1.164894 -0.225270 9 6 0 0.145573 -1.416130 -0.054976 10 1 0 0.131142 -2.497255 -0.160029 11 6 0 1.254915 0.750238 0.083727 12 1 0 2.209475 1.240559 0.257345 13 6 0 0.094792 1.421206 0.047170 14 1 0 0.040105 2.499447 0.167817 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834363 5.0198995 2.6545085 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9712592000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.001420 -0.000354 -0.014377 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.311108629894E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005417 -0.001275027 0.001811847 2 6 -0.000254346 0.000815793 -0.000558311 3 1 -0.000037454 -0.000157340 -0.000377503 4 1 -0.000197215 0.000599137 -0.000541009 5 1 -0.000030960 -0.000425728 0.000751904 6 1 0.000397961 -0.000054368 0.000125501 7 6 0.001130177 -0.001321621 -0.002176004 8 1 0.000299902 -0.000198198 0.000755016 9 6 -0.001339974 0.002245487 -0.000099745 10 1 0.000160674 -0.000004269 0.000583454 11 6 0.001723011 0.000656130 -0.001095802 12 1 0.000132141 -0.000658927 0.000490658 13 6 -0.001886690 0.000031751 0.000273181 14 1 -0.000102643 -0.000252820 0.000056815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245487 RMS 0.000878471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002555047 RMS 0.000481356 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -7.40D-05 DEPred=-1.18D-04 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 4.0363D+00 6.5143D-01 Trust test= 6.30D-01 RLast= 2.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00567 0.00597 0.00984 0.01401 Eigenvalues --- 0.01982 0.02802 0.03505 0.04012 0.05569 Eigenvalues --- 0.05966 0.09417 0.09476 0.09661 0.12166 Eigenvalues --- 0.14309 0.15986 0.16000 0.16082 0.20709 Eigenvalues --- 0.20901 0.21999 0.28940 0.29152 0.30574 Eigenvalues --- 0.30869 0.31330 0.31381 0.31464 0.31587 Eigenvalues --- 0.34252 0.36728 0.37230 0.37233 0.37272 Eigenvalues --- 0.83263 RFO step: Lambda=-1.89159551D-04 EMin= 7.72123468D-04 Quartic linear search produced a step of -0.24745. Iteration 1 RMS(Cart)= 0.03494673 RMS(Int)= 0.00073805 Iteration 2 RMS(Cart)= 0.00084578 RMS(Int)= 0.00014005 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00014005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91370 -0.00036 -0.00049 0.00147 0.00083 2.91453 R2 2.09376 -0.00039 -0.00059 0.00299 0.00239 2.09615 R3 2.09752 0.00081 -0.00018 0.00176 0.00158 2.09910 R4 2.83854 0.00026 0.00022 -0.00109 -0.00100 2.83754 R5 2.09753 0.00086 -0.00017 0.00183 0.00166 2.09919 R6 2.09371 -0.00042 -0.00061 0.00295 0.00235 2.09606 R7 2.83874 0.00024 0.00016 -0.00155 -0.00138 2.83735 R8 2.05424 0.00015 -0.00012 0.00115 0.00103 2.05527 R9 2.53290 0.00256 -0.00083 0.00533 0.00451 2.53741 R10 2.76909 0.00021 -0.00039 0.00124 0.00100 2.77009 R11 2.05283 0.00028 -0.00013 0.00122 0.00109 2.05393 R12 2.05428 0.00012 -0.00015 0.00124 0.00109 2.05537 R13 2.53352 0.00211 -0.00124 0.00521 0.00411 2.53762 R14 2.05290 0.00023 -0.00014 0.00118 0.00103 2.05393 A1 1.90977 -0.00015 0.00053 -0.00402 -0.00327 1.90650 A2 1.91188 0.00010 -0.00017 0.00135 0.00130 1.91318 A3 1.97315 0.00026 -0.00173 0.01210 0.00980 1.98295 A4 1.85072 -0.00001 0.00007 -0.00083 -0.00084 1.84988 A5 1.92630 0.00006 0.00098 -0.00507 -0.00392 1.92238 A6 1.88787 -0.00027 0.00041 -0.00429 -0.00372 1.88415 A7 1.91201 -0.00005 -0.00025 0.00098 0.00082 1.91283 A8 1.90961 -0.00005 0.00063 -0.00345 -0.00266 1.90695 A9 1.97343 0.00029 -0.00180 0.01153 0.00930 1.98272 A10 1.85060 -0.00001 0.00008 -0.00074 -0.00073 1.84987 A11 1.88753 -0.00013 0.00053 -0.00384 -0.00319 1.88434 A12 1.92649 -0.00008 0.00092 -0.00520 -0.00415 1.92233 A13 2.13949 -0.00004 0.00040 -0.00278 -0.00236 2.13713 A14 2.03882 0.00041 -0.00039 0.00233 0.00195 2.04077 A15 2.10476 -0.00036 -0.00004 0.00063 0.00050 2.10527 A16 2.12393 0.00009 -0.00109 0.00908 0.00759 2.13153 A17 2.02040 -0.00009 0.00060 -0.00452 -0.00381 2.01660 A18 2.13775 0.00003 0.00073 -0.00382 -0.00297 2.13478 A19 2.03857 0.00040 -0.00027 0.00273 0.00214 2.04070 A20 2.10505 -0.00031 -0.00009 0.00022 -0.00010 2.10495 A21 2.13940 -0.00008 0.00039 -0.00224 -0.00216 2.13724 A22 2.12454 0.00016 -0.00129 0.00771 0.00620 2.13074 A23 2.02044 -0.00013 0.00059 -0.00452 -0.00405 2.01639 A24 2.13799 -0.00004 0.00068 -0.00379 -0.00322 2.13477 D1 -0.65030 -0.00003 -0.01157 0.07874 0.06717 -0.58313 D2 1.37149 -0.00009 -0.01126 0.07645 0.06526 1.43675 D3 -2.75684 -0.00002 -0.01088 0.07527 0.06443 -2.69241 D4 -2.67226 0.00002 -0.01186 0.08124 0.06930 -2.60296 D5 -0.65046 -0.00005 -0.01155 0.07896 0.06738 -0.58308 D6 1.50438 0.00002 -0.01117 0.07777 0.06656 1.57095 D7 1.50423 0.00011 -0.01112 0.07770 0.06655 1.57078 D8 -2.75716 0.00005 -0.01081 0.07542 0.06464 -2.69253 D9 -0.60232 0.00012 -0.01043 0.07423 0.06381 -0.53850 D10 0.43635 -0.00025 0.00522 -0.06122 -0.05609 0.38026 D11 -2.75447 0.00028 0.01329 -0.04505 -0.03181 -2.78627 D12 2.58174 -0.00022 0.00541 -0.06156 -0.05626 2.52548 D13 -0.60908 0.00031 0.01348 -0.04538 -0.03197 -0.64106 D14 -1.68394 -0.00036 0.00626 -0.06774 -0.06146 -1.74540 D15 1.40842 0.00018 0.01433 -0.05157 -0.03718 1.37125 D16 0.42504 0.00007 0.00925 -0.04237 -0.03319 0.39186 D17 -2.73851 -0.00017 0.00807 -0.07258 -0.06455 -2.80306 D18 -1.69536 0.00003 0.01035 -0.04836 -0.03800 -1.73335 D19 1.42428 -0.00021 0.00917 -0.07857 -0.06936 1.35492 D20 2.57056 0.00016 0.00945 -0.04248 -0.03310 2.53746 D21 -0.59300 -0.00008 0.00827 -0.07268 -0.06446 -0.65746 D22 3.09271 0.00078 0.01230 0.02476 0.03705 3.12975 D23 0.00368 0.00022 0.00368 0.00747 0.01112 0.01479 D24 -0.03191 0.00015 0.00210 0.01100 0.01310 -0.01881 D25 -3.12094 -0.00042 -0.00652 -0.00629 -0.01283 -3.13377 D26 -0.20365 -0.00001 -0.01087 0.05592 0.04505 -0.15861 D27 2.95684 -0.00038 -0.01374 0.01475 0.00097 2.95782 D28 2.92192 0.00058 -0.00126 0.06887 0.06767 2.98959 D29 -0.20077 0.00022 -0.00412 0.02770 0.02359 -0.17718 D30 -0.02010 -0.00016 -0.00209 -0.00873 -0.01085 -0.03095 D31 -3.13824 0.00011 -0.00082 0.02352 0.02264 -3.11561 D32 3.14152 -0.00055 -0.00512 -0.05240 -0.05747 3.08405 D33 0.02338 -0.00028 -0.00385 -0.02015 -0.02399 -0.00061 Item Value Threshold Converged? Maximum Force 0.002555 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.110737 0.001800 NO RMS Displacement 0.034878 0.001200 NO Predicted change in Energy=-1.148104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676206 -0.182324 -1.137921 2 6 0 0.074264 -1.598748 -1.238465 3 1 0 0.451035 0.240243 -0.137354 4 1 0 0.179027 0.487125 -1.871759 5 1 0 0.112511 -2.091318 -0.243536 6 1 0 -1.000860 -1.521665 -1.500114 7 6 0 2.788074 -1.099460 -2.087122 8 1 0 3.856557 -1.066602 -2.287486 9 6 0 2.154454 -0.137149 -1.397606 10 1 0 2.671603 0.737365 -1.011452 11 6 0 2.051921 -2.258890 -2.599540 12 1 0 2.588639 -2.925805 -3.270476 13 6 0 0.783360 -2.484891 -2.221482 14 1 0 0.219642 -3.348188 -2.565401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542304 0.000000 3 H 1.109234 2.176302 0.000000 4 H 1.110796 2.182408 1.772880 0.000000 5 H 2.182186 1.110843 2.358400 3.050230 0.000000 6 H 2.176595 1.109186 2.658840 2.359129 1.772875 7 C 2.490403 2.886914 3.325380 3.061170 3.397238 8 H 3.495437 3.960980 4.234205 4.013867 4.386987 9 C 1.501564 2.547310 2.152277 2.125289 3.052898 10 H 2.200780 3.500733 2.437643 2.648714 3.891028 11 C 2.888087 2.489867 3.856276 3.402645 3.056165 12 H 3.966343 3.494600 4.940614 4.405761 3.998742 13 C 2.547038 1.501462 3.446793 3.052934 2.125372 14 H 3.502691 2.200553 4.338870 3.897745 2.642395 6 7 8 9 10 6 H 0.000000 7 C 3.857312 0.000000 8 H 4.941815 1.087603 0.000000 9 C 3.447230 1.342740 2.133758 0.000000 10 H 4.339238 2.131797 2.507324 1.086891 0.000000 11 C 3.327418 1.465869 2.185324 2.440685 3.447256 12 H 4.241496 2.185323 2.455713 3.387147 4.304520 13 C 2.152119 2.440564 3.385328 2.840874 3.925885 14 H 2.441444 3.447082 4.302328 3.926578 5.011848 11 12 13 14 11 C 0.000000 12 H 1.087657 0.000000 13 C 1.342852 2.133970 0.000000 14 H 2.131896 2.507525 1.086894 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214146 -0.736570 0.171997 2 6 0 -1.194242 0.766097 -0.174841 3 1 0 -2.006478 -1.237932 -0.420662 4 1 0 -1.498550 -0.869635 1.237490 5 1 0 -1.466636 0.905637 -1.242690 6 1 0 -1.978609 1.287275 0.411191 7 6 0 1.263919 -0.744480 -0.075467 8 1 0 2.223008 -1.236315 -0.220821 9 6 0 0.104645 -1.421270 -0.044039 10 1 0 0.059889 -2.502176 -0.148786 11 6 0 1.282049 0.713078 0.079352 12 1 0 2.255909 1.184432 0.190793 13 6 0 0.139288 1.417773 0.051887 14 1 0 0.122388 2.500946 0.140149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0773584 5.0008965 2.6377010 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8465002088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.001901 0.000459 0.015201 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.311135803109E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062527 -0.000750673 0.000676243 2 6 -0.000537100 0.001495427 -0.001388698 3 1 0.000109319 -0.000169315 -0.000806437 4 1 -0.000348877 0.000181137 -0.000256808 5 1 0.000023763 -0.000138686 0.000351708 6 1 0.000692232 -0.000058283 0.000370255 7 6 -0.001058614 -0.000143465 -0.000288284 8 1 -0.000352634 0.000221700 -0.000162079 9 6 0.000478947 -0.000905299 -0.000029122 10 1 0.000073997 0.000062204 0.000027355 11 6 0.000382438 -0.000233103 0.001995326 12 1 -0.000623569 0.000745097 -0.000684436 13 6 0.001496423 -0.000612014 0.000824979 14 1 -0.000273800 0.000305276 -0.000629999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995326 RMS 0.000674192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116730 RMS 0.000357550 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= 2.72D-06 DEPred=-1.15D-04 R=-2.37D-02 Trust test=-2.37D-02 RLast= 2.89D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00116 0.00567 0.00591 0.01011 0.01607 Eigenvalues --- 0.02518 0.02845 0.03462 0.03942 0.05551 Eigenvalues --- 0.05933 0.09481 0.09564 0.09760 0.12261 Eigenvalues --- 0.14239 0.15823 0.15986 0.16000 0.20833 Eigenvalues --- 0.21099 0.21999 0.29007 0.29200 0.30578 Eigenvalues --- 0.30785 0.30929 0.31385 0.31467 0.31824 Eigenvalues --- 0.34451 0.36678 0.37230 0.37234 0.37335 Eigenvalues --- 0.74272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.52972301D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49878 0.50122 Iteration 1 RMS(Cart)= 0.01666047 RMS(Int)= 0.00018556 Iteration 2 RMS(Cart)= 0.00020083 RMS(Int)= 0.00004676 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91453 -0.00101 -0.00042 -0.00227 -0.00263 2.91190 R2 2.09615 -0.00081 -0.00120 -0.00173 -0.00293 2.09322 R3 2.09910 0.00043 -0.00079 0.00209 0.00130 2.10040 R4 2.83754 -0.00018 0.00050 0.00000 0.00053 2.83807 R5 2.09919 0.00038 -0.00083 0.00208 0.00125 2.10043 R6 2.09606 -0.00076 -0.00118 -0.00170 -0.00288 2.09318 R7 2.83735 -0.00012 0.00069 0.00005 0.00076 2.83811 R8 2.05527 -0.00031 -0.00052 -0.00013 -0.00065 2.05462 R9 2.53741 -0.00097 -0.00226 0.00186 -0.00042 2.53699 R10 2.77009 -0.00112 -0.00050 -0.00138 -0.00192 2.76817 R11 2.05393 0.00009 -0.00055 0.00043 -0.00012 2.05381 R12 2.05537 -0.00034 -0.00055 -0.00022 -0.00076 2.05461 R13 2.53762 -0.00109 -0.00206 0.00072 -0.00137 2.53626 R14 2.05393 0.00010 -0.00052 0.00034 -0.00017 2.05376 A1 1.90650 0.00007 0.00164 0.00036 0.00193 1.90843 A2 1.91318 -0.00010 -0.00065 -0.00039 -0.00108 1.91210 A3 1.98295 -0.00005 -0.00491 0.00089 -0.00384 1.97911 A4 1.84988 -0.00006 0.00042 -0.00092 -0.00047 1.84941 A5 1.92238 0.00005 0.00196 0.00089 0.00279 1.92517 A6 1.88415 0.00008 0.00186 -0.00097 0.00084 1.88499 A7 1.91283 0.00005 -0.00041 -0.00026 -0.00071 1.91212 A8 1.90695 -0.00008 0.00133 0.00013 0.00140 1.90835 A9 1.98272 -0.00003 -0.00466 0.00103 -0.00345 1.97927 A10 1.84987 -0.00005 0.00036 -0.00090 -0.00051 1.84936 A11 1.88434 -0.00006 0.00160 -0.00092 0.00062 1.88496 A12 1.92233 0.00017 0.00208 0.00078 0.00280 1.92514 A13 2.13713 -0.00019 0.00118 -0.00110 0.00011 2.13723 A14 2.04077 0.00000 -0.00098 0.00121 0.00025 2.04102 A15 2.10527 0.00019 -0.00025 -0.00015 -0.00034 2.10493 A16 2.13153 -0.00014 -0.00381 0.00040 -0.00327 2.12825 A17 2.01660 0.00010 0.00191 -0.00019 0.00171 2.01831 A18 2.13478 0.00004 0.00149 -0.00009 0.00139 2.13617 A19 2.04070 0.00004 -0.00107 0.00143 0.00039 2.04109 A20 2.10495 0.00018 0.00005 -0.00008 0.00004 2.10499 A21 2.13724 -0.00020 0.00108 -0.00125 -0.00014 2.13710 A22 2.13074 -0.00010 -0.00311 0.00070 -0.00233 2.12841 A23 2.01639 0.00012 0.00203 -0.00004 0.00194 2.01833 A24 2.13477 0.00000 0.00161 -0.00028 0.00128 2.13605 D1 -0.58313 -0.00001 -0.03367 0.00277 -0.03089 -0.61402 D2 1.43675 -0.00009 -0.03271 0.00162 -0.03111 1.40564 D3 -2.69241 0.00005 -0.03229 0.00345 -0.02886 -2.72127 D4 -2.60296 0.00007 -0.03473 0.00389 -0.03081 -2.63377 D5 -0.58308 0.00000 -0.03377 0.00274 -0.03103 -0.61411 D6 1.57095 0.00014 -0.03336 0.00457 -0.02878 1.54217 D7 1.57078 0.00007 -0.03336 0.00482 -0.02852 1.54226 D8 -2.69253 -0.00001 -0.03240 0.00367 -0.02874 -2.72127 D9 -0.53850 0.00013 -0.03198 0.00550 -0.02649 -0.56499 D10 0.38026 0.00013 0.02811 -0.00313 0.02501 0.40528 D11 -2.78627 -0.00012 0.01594 0.00210 0.01806 -2.76821 D12 2.52548 0.00022 0.02820 -0.00135 0.02688 2.55236 D13 -0.64106 -0.00003 0.01603 0.00388 0.01993 -0.62113 D14 -1.74540 0.00022 0.03081 -0.00252 0.02828 -1.71712 D15 1.37125 -0.00002 0.01863 0.00272 0.02133 1.39258 D16 0.39186 -0.00017 0.01663 -0.00380 0.01286 0.40471 D17 -2.80306 0.00036 0.03235 0.00432 0.03669 -2.76637 D18 -1.73335 -0.00017 0.01904 -0.00348 0.01556 -1.71780 D19 1.35492 0.00037 0.03476 0.00464 0.03939 1.39430 D20 2.53746 -0.00016 0.01659 -0.00230 0.01432 2.55178 D21 -0.65746 0.00037 0.03231 0.00582 0.03815 -0.61931 D22 3.12975 -0.00042 -0.01857 0.00490 -0.01366 3.11609 D23 0.01479 -0.00016 -0.00557 -0.00068 -0.00624 0.00855 D24 -0.01881 -0.00026 -0.00657 -0.00118 -0.00775 -0.02656 D25 -3.13377 0.00000 0.00643 -0.00677 -0.00033 -3.13410 D26 -0.15861 -0.00039 -0.02258 -0.00671 -0.02929 -0.18790 D27 2.95782 0.00034 -0.00049 -0.00236 -0.00282 2.95499 D28 2.98959 -0.00054 -0.03392 -0.00094 -0.03489 2.95470 D29 -0.17718 0.00019 -0.01183 0.00341 -0.00842 -0.18559 D30 -0.03095 0.00005 0.00544 -0.00040 0.00505 -0.02590 D31 -3.11561 -0.00052 -0.01135 -0.00908 -0.02040 -3.13601 D32 3.08405 0.00083 0.02881 0.00423 0.03302 3.11707 D33 -0.00061 0.00026 0.01202 -0.00444 0.00757 0.00696 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.052804 0.001800 NO RMS Displacement 0.016682 0.001200 NO Predicted change in Energy=-6.415907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674193 -0.182330 -1.145960 2 6 0 0.078786 -1.601069 -1.230107 3 1 0 0.434153 0.258364 -0.158474 4 1 0 0.184904 0.471780 -1.899702 5 1 0 0.133344 -2.087255 -0.232067 6 1 0 -0.998825 -1.532601 -1.477053 7 6 0 2.789073 -1.104304 -2.077867 8 1 0 3.857233 -1.071842 -2.278152 9 6 0 2.155798 -0.142067 -1.388361 10 1 0 2.672913 0.729895 -0.996610 11 6 0 2.051373 -2.258778 -2.596301 12 1 0 2.577232 -2.907130 -3.292887 13 6 0 0.784296 -2.486556 -2.216902 14 1 0 0.211961 -3.336416 -2.579269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540911 0.000000 3 H 1.107682 2.175356 0.000000 4 H 1.111482 2.180899 1.771877 0.000000 5 H 2.180929 1.111502 2.365974 3.054885 0.000000 6 H 2.175280 1.107663 2.645682 2.365880 1.771846 7 C 2.488213 2.882902 3.329652 3.049177 3.380247 8 H 3.493541 3.956657 4.240278 4.001499 4.368624 9 C 1.501843 2.543169 2.153376 2.126664 3.034978 10 H 2.202122 3.495341 2.436567 2.659397 3.869144 11 C 2.883011 2.488005 3.859327 3.380075 3.049239 12 H 3.956688 3.493291 4.943448 4.368206 4.001674 13 C 2.543324 1.501865 3.448814 3.035068 2.126676 14 H 3.495181 2.202137 4.339593 3.868449 2.660064 6 7 8 9 10 6 H 0.000000 7 C 3.859092 0.000000 8 H 4.943213 1.087259 0.000000 9 C 3.448637 1.342518 2.133328 0.000000 10 H 4.339513 2.132345 2.508230 1.086828 0.000000 11 C 3.329228 1.464851 2.184300 2.439363 3.446374 12 H 4.239666 2.184338 2.456902 3.383843 4.302324 13 C 2.153353 2.439075 3.383505 2.839741 3.924481 14 H 2.436110 3.446047 4.301973 3.924364 5.009589 11 12 13 14 11 C 0.000000 12 H 1.087253 0.000000 13 C 1.342129 2.132896 0.000000 14 H 2.131907 2.507597 1.086802 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204191 -0.745800 0.183183 2 6 0 -1.200864 0.750931 -0.183140 3 1 0 -2.002897 -1.261008 -0.385665 4 1 0 -1.467366 -0.865555 1.256398 5 1 0 -1.463872 0.871904 -1.256279 6 1 0 -1.997099 1.269647 0.385947 7 6 0 1.270015 -0.730709 -0.080031 8 1 0 2.234018 -1.212500 -0.223933 9 6 0 0.118007 -1.419356 -0.048439 10 1 0 0.082572 -2.500150 -0.157173 11 6 0 1.273056 0.725373 0.079988 12 1 0 2.238969 1.203130 0.224482 13 6 0 0.124346 1.418738 0.048054 14 1 0 0.093463 2.499470 0.158527 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830799 5.0069587 2.6450766 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9031963609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000865 -0.000241 -0.005109 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310475569324E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142422 -0.000305267 0.000314271 2 6 -0.000046335 0.000225867 -0.000308562 3 1 0.000027264 0.000027630 -0.000177464 4 1 -0.000079263 0.000166960 -0.000122094 5 1 -0.000020469 -0.000117755 0.000174848 6 1 0.000119669 -0.000094209 0.000084577 7 6 -0.000249834 0.000181262 0.000019386 8 1 -0.000052874 0.000070527 0.000102469 9 6 0.000150107 -0.000217423 -0.000227056 10 1 0.000042766 -0.000008192 0.000035238 11 6 0.000251471 0.000084889 0.000148596 12 1 -0.000092672 -0.000005095 -0.000001993 13 6 -0.000172658 0.000063679 -0.000051357 14 1 -0.000019594 -0.000072873 0.000009139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314271 RMS 0.000146362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413848 RMS 0.000078116 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.60D-05 DEPred=-6.42D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.0182D+00 4.2712D-01 Trust test= 1.03D+00 RLast= 1.42D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00122 0.00570 0.00593 0.01021 0.01638 Eigenvalues --- 0.02800 0.02820 0.03477 0.03841 0.05558 Eigenvalues --- 0.05933 0.09415 0.09532 0.09780 0.12245 Eigenvalues --- 0.14232 0.15607 0.15994 0.16009 0.20806 Eigenvalues --- 0.21019 0.22001 0.28505 0.29024 0.29680 Eigenvalues --- 0.30771 0.31111 0.31385 0.31467 0.32185 Eigenvalues --- 0.34443 0.36683 0.37194 0.37230 0.37255 Eigenvalues --- 0.80540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-8.97960000D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02077 -0.02450 0.00373 Iteration 1 RMS(Cart)= 0.00248179 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91190 -0.00004 -0.00006 -0.00014 -0.00020 2.91170 R2 2.09322 -0.00015 -0.00007 -0.00063 -0.00070 2.09251 R3 2.10040 0.00022 0.00002 0.00081 0.00083 2.10122 R4 2.83807 -0.00005 0.00001 -0.00002 -0.00001 2.83807 R5 2.10043 0.00021 0.00002 0.00077 0.00079 2.10123 R6 2.09318 -0.00014 -0.00007 -0.00059 -0.00066 2.09252 R7 2.83811 -0.00009 0.00002 -0.00013 -0.00011 2.83800 R8 2.05462 -0.00007 -0.00002 -0.00015 -0.00017 2.05445 R9 2.53699 -0.00041 -0.00003 -0.00099 -0.00102 2.53598 R10 2.76817 -0.00007 -0.00004 -0.00004 -0.00008 2.76808 R11 2.05381 0.00003 -0.00001 0.00004 0.00004 2.05384 R12 2.05461 -0.00004 -0.00002 -0.00007 -0.00009 2.05452 R13 2.53626 0.00008 -0.00004 0.00074 0.00070 2.53696 R14 2.05376 0.00006 -0.00001 0.00015 0.00014 2.05390 A1 1.90843 0.00004 0.00005 0.00086 0.00091 1.90935 A2 1.91210 0.00002 -0.00003 0.00016 0.00013 1.91223 A3 1.97911 0.00004 -0.00012 -0.00022 -0.00034 1.97877 A4 1.84941 -0.00004 -0.00001 -0.00069 -0.00070 1.84871 A5 1.92517 -0.00003 0.00007 0.00024 0.00031 1.92549 A6 1.88499 -0.00003 0.00003 -0.00040 -0.00036 1.88463 A7 1.91212 0.00002 -0.00002 0.00010 0.00009 1.91220 A8 1.90835 0.00008 0.00004 0.00107 0.00111 1.90946 A9 1.97927 -0.00003 -0.00011 -0.00060 -0.00071 1.97857 A10 1.84936 -0.00005 -0.00001 -0.00061 -0.00062 1.84874 A11 1.88496 -0.00001 0.00002 -0.00037 -0.00035 1.88461 A12 1.92514 -0.00002 0.00007 0.00038 0.00045 1.92559 A13 2.13723 -0.00014 0.00001 -0.00076 -0.00074 2.13649 A14 2.04102 0.00009 0.00000 0.00062 0.00062 2.04165 A15 2.10493 0.00005 -0.00001 0.00013 0.00012 2.10505 A16 2.12825 0.00001 -0.00010 -0.00026 -0.00035 2.12790 A17 2.01831 0.00002 0.00005 0.00031 0.00036 2.01866 A18 2.13617 -0.00003 0.00004 0.00002 0.00006 2.13623 A19 2.04109 0.00007 0.00000 0.00051 0.00050 2.04159 A20 2.10499 0.00002 0.00000 -0.00001 -0.00001 2.10498 A21 2.13710 -0.00009 0.00001 -0.00050 -0.00050 2.13660 A22 2.12841 -0.00008 -0.00007 -0.00071 -0.00078 2.12763 A23 2.01833 0.00004 0.00006 0.00027 0.00032 2.01865 A24 2.13605 0.00004 0.00004 0.00034 0.00038 2.13643 D1 -0.61402 -0.00002 -0.00089 -0.00500 -0.00590 -0.61992 D2 1.40564 -0.00002 -0.00089 -0.00508 -0.00596 1.39967 D3 -2.72127 0.00000 -0.00084 -0.00420 -0.00504 -2.72631 D4 -2.63377 -0.00001 -0.00090 -0.00475 -0.00565 -2.63942 D5 -0.61411 -0.00001 -0.00090 -0.00482 -0.00572 -0.61983 D6 1.54217 0.00001 -0.00085 -0.00394 -0.00479 1.53738 D7 1.54226 -0.00001 -0.00084 -0.00420 -0.00504 1.53721 D8 -2.72127 -0.00001 -0.00084 -0.00428 -0.00511 -2.72638 D9 -0.56499 0.00001 -0.00079 -0.00340 -0.00419 -0.56918 D10 0.40528 -0.00001 0.00073 0.00157 0.00230 0.40757 D11 -2.76821 0.00001 0.00049 0.00416 0.00466 -2.76355 D12 2.55236 0.00005 0.00077 0.00271 0.00348 2.55584 D13 -0.62113 0.00006 0.00053 0.00531 0.00584 -0.61529 D14 -1.71712 -0.00003 0.00082 0.00179 0.00261 -1.71451 D15 1.39258 -0.00002 0.00058 0.00439 0.00497 1.39755 D16 0.40471 -0.00001 0.00039 0.00370 0.00409 0.40881 D17 -2.76637 -0.00004 0.00100 0.00019 0.00119 -2.76518 D18 -1.71780 -0.00001 0.00046 0.00422 0.00469 -1.71311 D19 1.39430 -0.00004 0.00108 0.00070 0.00178 1.39609 D20 2.55178 0.00006 0.00042 0.00496 0.00538 2.55716 D21 -0.61931 0.00003 0.00103 0.00144 0.00248 -0.61683 D22 3.11609 0.00003 -0.00042 0.00063 0.00021 3.11630 D23 0.00855 0.00001 -0.00017 -0.00214 -0.00231 0.00624 D24 -0.02656 0.00000 -0.00021 0.00030 0.00009 -0.02647 D25 -3.13410 -0.00002 0.00004 -0.00248 -0.00244 -3.13654 D26 -0.18790 -0.00003 -0.00078 -0.00254 -0.00332 -0.19122 D27 2.95499 0.00000 -0.00006 -0.00042 -0.00048 2.95452 D28 2.95470 0.00000 -0.00098 -0.00222 -0.00320 2.95150 D29 -0.18559 0.00003 -0.00026 -0.00010 -0.00036 -0.18596 D30 -0.02590 -0.00004 0.00015 -0.00209 -0.00195 -0.02785 D31 -3.13601 0.00000 -0.00051 0.00167 0.00116 -3.13485 D32 3.11707 -0.00001 0.00090 0.00015 0.00105 3.11812 D33 0.00696 0.00003 0.00025 0.00391 0.00415 0.01111 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.008513 0.001800 NO RMS Displacement 0.002482 0.001200 NO Predicted change in Energy=-1.408022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673965 -0.182226 -1.147314 2 6 0 0.079222 -1.601247 -1.229449 3 1 0 0.432363 0.261322 -0.161905 4 1 0 0.185700 0.470455 -1.903602 5 1 0 0.137472 -2.087675 -0.231268 6 1 0 -0.999028 -1.534715 -1.472548 7 6 0 2.788918 -1.104498 -2.076865 8 1 0 3.857288 -1.072069 -2.275545 9 6 0 2.155854 -0.142396 -1.388024 10 1 0 2.673518 0.728048 -0.993580 11 6 0 2.051131 -2.258363 -2.596409 12 1 0 2.575876 -2.905389 -3.294989 13 6 0 0.783302 -2.485802 -2.218010 14 1 0 0.210852 -3.335753 -2.580206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540808 0.000000 3 H 1.107310 2.175666 0.000000 4 H 1.111920 2.181231 1.771465 0.000000 5 H 2.181216 1.111922 2.368450 3.056641 0.000000 6 H 2.175756 1.107315 2.644317 2.368564 1.771489 7 C 2.487504 2.882243 3.329547 3.047497 3.376837 8 H 3.492602 3.955772 4.239754 3.999785 4.364350 9 C 1.501839 2.542793 2.153318 2.126714 3.032501 10 H 2.202372 3.494513 2.435630 2.661528 3.865352 11 C 2.882154 2.487731 3.859537 3.377316 3.047149 12 H 3.955426 3.492925 4.943574 4.364083 4.000107 13 C 2.542599 1.501805 3.449263 3.032397 2.126675 14 H 3.494623 2.202358 4.340068 3.865959 2.660938 6 7 8 9 10 6 H 0.000000 7 C 3.859899 0.000000 8 H 4.943951 1.087171 0.000000 9 C 3.449490 1.341981 2.132338 0.000000 10 H 4.340173 2.131912 2.507023 1.086846 0.000000 11 C 3.330195 1.464807 2.184593 2.438950 3.446023 12 H 4.240280 2.184587 2.458118 3.383351 4.302079 13 C 2.153365 2.439348 3.383983 2.839776 3.924408 14 H 2.436073 3.446487 4.302740 3.924520 5.009649 11 12 13 14 11 C 0.000000 12 H 1.087205 0.000000 13 C 1.342500 2.132899 0.000000 14 H 2.132524 2.507881 1.086877 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199593 -0.751977 0.184486 2 6 0 -1.204742 0.743992 -0.184483 3 1 0 -1.996620 -1.272918 -0.380762 4 1 0 -1.459756 -0.871337 1.258932 5 1 0 -1.465215 0.861504 -1.259060 6 1 0 -2.005584 1.259468 0.380391 7 6 0 1.273587 -0.723802 -0.080585 8 1 0 2.239681 -1.200843 -0.225610 9 6 0 0.125903 -1.418567 -0.048407 10 1 0 0.096109 -2.499278 -0.159809 11 6 0 1.268855 0.732162 0.080063 12 1 0 2.231693 1.215218 0.227082 13 6 0 0.116089 1.419523 0.048931 14 1 0 0.079107 2.500200 0.158805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0828985 5.0087012 2.6461270 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9101346150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000119 0.000013 -0.002756 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310466832008E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006503 -0.000111952 0.000043961 2 6 0.000060118 0.000119903 -0.000091537 3 1 -0.000016953 0.000019921 -0.000014214 4 1 -0.000023727 0.000030581 -0.000022615 5 1 -0.000013836 -0.000019348 0.000043424 6 1 0.000004331 -0.000007165 0.000024577 7 6 0.000087976 -0.000267109 -0.000296864 8 1 0.000027042 -0.000018760 0.000039038 9 6 -0.000152356 0.000167994 0.000297245 10 1 -0.000000670 0.000058467 -0.000035085 11 6 -0.000278212 0.000052407 -0.000018853 12 1 -0.000023986 -0.000039331 0.000066672 13 6 0.000320424 -0.000016910 0.000010499 14 1 0.000016352 0.000031301 -0.000046248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320424 RMS 0.000114921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348661 RMS 0.000062449 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -8.74D-07 DEPred=-1.41D-06 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 2.0182D+00 6.7253D-02 Trust test= 6.21D-01 RLast= 2.24D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00107 0.00585 0.00806 0.01022 0.01662 Eigenvalues --- 0.02758 0.02861 0.03478 0.03570 0.05563 Eigenvalues --- 0.05751 0.09139 0.09530 0.09690 0.12244 Eigenvalues --- 0.13727 0.14908 0.15996 0.16078 0.20788 Eigenvalues --- 0.21041 0.22010 0.26489 0.29027 0.29805 Eigenvalues --- 0.30813 0.31385 0.31466 0.31557 0.34276 Eigenvalues --- 0.36682 0.37056 0.37125 0.37230 0.46188 Eigenvalues --- 0.80393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-4.81991614D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70849 0.39129 -0.05475 -0.04504 Iteration 1 RMS(Cart)= 0.00095896 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91170 -0.00008 -0.00017 -0.00009 -0.00026 2.91144 R2 2.09251 0.00000 0.00002 -0.00028 -0.00026 2.09225 R3 2.10122 0.00004 -0.00004 0.00047 0.00043 2.10165 R4 2.83807 -0.00003 0.00001 -0.00007 -0.00006 2.83800 R5 2.10123 0.00005 -0.00003 0.00045 0.00042 2.10164 R6 2.09252 -0.00001 0.00001 -0.00027 -0.00026 2.09226 R7 2.83800 0.00003 0.00005 -0.00001 0.00004 2.83804 R8 2.05445 0.00002 0.00003 -0.00006 -0.00003 2.05443 R9 2.53598 0.00035 0.00046 -0.00002 0.00044 2.53641 R10 2.76808 -0.00006 -0.00012 -0.00001 -0.00013 2.76795 R11 2.05384 0.00003 0.00003 0.00005 0.00007 2.05391 R12 2.05452 -0.00003 0.00000 -0.00009 -0.00009 2.05443 R13 2.53696 -0.00032 -0.00016 -0.00020 -0.00035 2.53661 R14 2.05390 -0.00002 -0.00001 0.00003 0.00002 2.05392 A1 1.90935 0.00002 -0.00022 0.00070 0.00049 1.90983 A2 1.91223 0.00000 -0.00009 0.00011 0.00003 1.91226 A3 1.97877 -0.00004 0.00016 -0.00041 -0.00027 1.97850 A4 1.84871 -0.00002 0.00012 -0.00049 -0.00038 1.84833 A5 1.92549 0.00002 0.00001 0.00025 0.00027 1.92575 A6 1.88463 0.00001 0.00002 -0.00018 -0.00016 1.88447 A7 1.91220 -0.00001 -0.00006 0.00005 0.00000 1.91220 A8 1.90946 -0.00002 -0.00031 0.00071 0.00040 1.90987 A9 1.97857 0.00005 0.00028 -0.00031 -0.00004 1.97853 A10 1.84874 -0.00001 0.00010 -0.00050 -0.00041 1.84833 A11 1.88461 -0.00001 0.00002 -0.00022 -0.00019 1.88442 A12 1.92559 -0.00001 -0.00004 0.00024 0.00021 1.92579 A13 2.13649 0.00001 0.00012 -0.00040 -0.00028 2.13621 A14 2.04165 0.00002 -0.00007 0.00039 0.00031 2.04196 A15 2.10505 -0.00002 -0.00005 0.00001 -0.00004 2.10501 A16 2.12790 -0.00006 0.00012 -0.00048 -0.00037 2.12753 A17 2.01866 0.00002 -0.00010 0.00028 0.00018 2.01884 A18 2.13623 0.00004 -0.00001 0.00012 0.00011 2.13634 A19 2.04159 0.00003 -0.00001 0.00036 0.00034 2.04193 A20 2.10498 0.00001 0.00000 0.00007 0.00006 2.10505 A21 2.13660 -0.00005 0.00004 -0.00042 -0.00040 2.13620 A22 2.12763 0.00007 0.00028 -0.00031 -0.00004 2.12759 A23 2.01865 0.00000 -0.00008 0.00027 0.00018 2.01883 A24 2.13643 -0.00006 -0.00013 0.00006 -0.00007 2.13636 D1 -0.61992 0.00000 0.00166 -0.00389 -0.00223 -0.62214 D2 1.39967 -0.00002 0.00157 -0.00407 -0.00249 1.39718 D3 -2.72631 -0.00001 0.00149 -0.00344 -0.00195 -2.72825 D4 -2.63942 0.00001 0.00169 -0.00376 -0.00207 -2.64148 D5 -0.61983 -0.00001 0.00160 -0.00393 -0.00233 -0.62216 D6 1.53738 0.00000 0.00152 -0.00331 -0.00179 1.53559 D7 1.53721 0.00002 0.00162 -0.00333 -0.00170 1.53551 D8 -2.72638 0.00000 0.00153 -0.00350 -0.00197 -2.72835 D9 -0.56918 0.00000 0.00145 -0.00288 -0.00143 -0.57061 D10 0.40757 0.00000 -0.00070 0.00330 0.00260 0.41018 D11 -2.76355 -0.00003 -0.00099 0.00060 -0.00039 -2.76395 D12 2.55584 0.00002 -0.00087 0.00411 0.00325 2.55909 D13 -0.61529 -0.00001 -0.00115 0.00141 0.00025 -0.61504 D14 -1.71451 0.00001 -0.00071 0.00356 0.00285 -1.71166 D15 1.39755 -0.00001 -0.00099 0.00085 -0.00014 1.39740 D16 0.40881 0.00000 -0.00141 0.00105 -0.00036 0.40845 D17 -2.76518 0.00002 0.00041 0.00176 0.00217 -2.76302 D18 -1.71311 -0.00002 -0.00153 0.00134 -0.00019 -1.71330 D19 1.39609 0.00001 0.00029 0.00205 0.00234 1.39842 D20 2.55716 0.00000 -0.00163 0.00193 0.00030 2.55746 D21 -0.61683 0.00002 0.00018 0.00264 0.00282 -0.61401 D22 3.11630 0.00002 0.00024 0.00060 0.00084 3.11715 D23 0.00624 0.00005 0.00055 0.00349 0.00404 0.01028 D24 -0.02647 -0.00002 -0.00021 -0.00178 -0.00199 -0.02846 D25 -3.13654 0.00001 0.00010 0.00111 0.00121 -3.13533 D26 -0.19122 0.00001 0.00007 -0.00075 -0.00068 -0.19190 D27 2.95452 -0.00003 -0.00010 -0.00257 -0.00267 2.95185 D28 2.95150 0.00005 0.00050 0.00150 0.00200 2.95350 D29 -0.18596 0.00000 0.00033 -0.00032 0.00001 -0.18594 D30 -0.02785 0.00003 0.00058 0.00060 0.00118 -0.02666 D31 -3.13485 0.00001 -0.00135 -0.00016 -0.00152 -3.13637 D32 3.11812 -0.00002 0.00040 -0.00132 -0.00092 3.11720 D33 0.01111 -0.00004 -0.00154 -0.00208 -0.00362 0.00749 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.002831 0.001800 NO RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-7.074142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673918 -0.182303 -1.147421 2 6 0 0.079563 -1.601365 -1.229056 3 1 0 0.431247 0.262484 -0.162989 4 1 0 0.186343 0.469822 -1.904964 5 1 0 0.138701 -2.087831 -0.230700 6 1 0 -0.998840 -1.535587 -1.471050 7 6 0 2.788738 -1.104320 -2.077300 8 1 0 3.857379 -1.072524 -2.274537 9 6 0 2.155968 -0.142764 -1.386976 10 1 0 2.673509 0.728079 -0.993147 11 6 0 2.050723 -2.257832 -2.597105 12 1 0 2.575269 -2.905448 -3.295213 13 6 0 0.783445 -2.485841 -2.217859 14 1 0 0.210472 -3.334879 -2.581396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540668 0.000000 3 H 1.107173 2.175801 0.000000 4 H 1.112145 2.181299 1.771283 0.000000 5 H 2.181255 1.112143 2.369419 3.057289 0.000000 6 H 2.175829 1.107177 2.643715 2.369515 1.771282 7 C 2.487418 2.882048 3.330241 3.046322 3.376377 8 H 3.492464 3.955325 4.240196 3.998990 4.363104 9 C 1.501806 2.542422 2.153377 2.126733 3.031439 10 H 2.202489 3.494355 2.435915 2.661597 3.864703 11 C 2.881838 2.487565 3.860002 3.375657 3.047064 12 H 3.955207 3.492591 4.944032 4.362592 3.999575 13 C 2.542463 1.501825 3.449612 3.031563 2.126712 14 H 3.494253 2.202506 4.340329 3.864439 2.661963 6 7 8 9 10 6 H 0.000000 7 C 3.859958 0.000000 8 H 4.943974 1.087155 0.000000 9 C 3.449614 1.342213 2.132374 0.000000 10 H 4.340360 2.132218 2.507126 1.086884 0.000000 11 C 3.330086 1.464737 2.184722 2.439057 3.446188 12 H 4.240089 2.184707 2.458698 3.383727 4.302520 13 C 2.153426 2.439171 3.383747 2.839753 3.924480 14 H 2.435725 3.446297 4.302597 3.924435 5.009662 11 12 13 14 11 C 0.000000 12 H 1.087157 0.000000 13 C 1.342315 2.132463 0.000000 14 H 2.132323 2.507232 1.086887 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201112 -0.749214 0.184995 2 6 0 -1.203010 0.746415 -0.184802 3 1 0 -2.000218 -1.268812 -0.378281 4 1 0 -1.459957 -0.867345 1.260129 5 1 0 -1.462809 0.863864 -1.259777 6 1 0 -2.003006 1.264137 0.378945 7 6 0 1.272023 -0.726499 -0.080218 8 1 0 2.236806 -1.205631 -0.226958 9 6 0 0.122575 -1.418847 -0.049235 10 1 0 0.090476 -2.499626 -0.159701 11 6 0 1.270296 0.729380 0.080614 12 1 0 2.234014 1.210844 0.226729 13 6 0 0.119255 1.419222 0.048487 14 1 0 0.084535 2.499829 0.159868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830339 5.0091558 2.6464871 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9123828385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000044 -0.000028 0.001090 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310463528753E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026672 -0.000028798 -0.000049388 2 6 0.000078995 -0.000017941 0.000070627 3 1 -0.000026375 0.000008000 0.000048887 4 1 0.000010623 -0.000029036 0.000027703 5 1 -0.000006440 0.000024773 -0.000027305 6 1 -0.000043901 0.000019687 -0.000009696 7 6 0.000051650 -0.000129357 0.000063235 8 1 0.000008892 0.000005526 -0.000044661 9 6 -0.000061800 0.000119618 -0.000065639 10 1 0.000004409 -0.000024807 0.000027780 11 6 -0.000029820 -0.000021134 0.000025507 12 1 0.000011553 0.000001896 -0.000010501 13 6 -0.000001326 0.000086080 -0.000092273 14 1 0.000030214 -0.000014509 0.000035725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129357 RMS 0.000047338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092318 RMS 0.000021557 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -3.30D-07 DEPred=-7.07D-07 R= 4.67D-01 Trust test= 4.67D-01 RLast= 1.16D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 -1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00105 0.00589 0.01010 0.01420 0.01640 Eigenvalues --- 0.02746 0.02888 0.03437 0.03613 0.05561 Eigenvalues --- 0.05599 0.09295 0.09531 0.09700 0.12241 Eigenvalues --- 0.13377 0.14941 0.15997 0.16082 0.20842 Eigenvalues --- 0.21036 0.22009 0.26056 0.29058 0.29804 Eigenvalues --- 0.31337 0.31389 0.31466 0.31507 0.34238 Eigenvalues --- 0.36682 0.37038 0.37181 0.37230 0.46169 Eigenvalues --- 0.80128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.47366011D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59206 0.32050 0.11832 -0.01126 -0.01962 Iteration 1 RMS(Cart)= 0.00037184 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91144 -0.00005 0.00006 -0.00020 -0.00014 2.91130 R2 2.09225 0.00005 0.00012 -0.00002 0.00011 2.09236 R3 2.10165 -0.00004 -0.00018 0.00012 -0.00006 2.10159 R4 2.83800 0.00001 0.00002 0.00000 0.00003 2.83803 R5 2.10164 -0.00004 -0.00017 0.00012 -0.00005 2.10160 R6 2.09226 0.00005 0.00012 -0.00003 0.00009 2.09235 R7 2.83804 0.00001 -0.00001 0.00000 -0.00001 2.83803 R8 2.05443 0.00002 0.00003 0.00000 0.00003 2.05445 R9 2.53641 0.00009 -0.00001 0.00033 0.00032 2.53673 R10 2.76795 -0.00003 0.00002 -0.00011 -0.00008 2.76787 R11 2.05391 -0.00001 -0.00001 0.00002 0.00000 2.05392 R12 2.05443 0.00001 0.00004 -0.00004 0.00000 2.05443 R13 2.53661 -0.00004 0.00012 -0.00036 -0.00024 2.53637 R14 2.05392 -0.00002 -0.00001 -0.00002 -0.00003 2.05389 A1 1.90983 -0.00001 -0.00028 0.00022 -0.00006 1.90977 A2 1.91226 -0.00001 -0.00003 -0.00004 -0.00007 1.91219 A3 1.97850 -0.00001 0.00021 -0.00015 0.00006 1.97856 A4 1.84833 0.00000 0.00018 -0.00020 -0.00002 1.84832 A5 1.92575 0.00002 -0.00013 0.00020 0.00007 1.92582 A6 1.88447 0.00001 0.00005 -0.00004 0.00001 1.88448 A7 1.91220 0.00000 -0.00001 0.00002 0.00001 1.91220 A8 1.90987 -0.00002 -0.00027 0.00014 -0.00013 1.90974 A9 1.97853 0.00000 0.00015 -0.00008 0.00007 1.97860 A10 1.84833 0.00000 0.00019 -0.00021 -0.00002 1.84831 A11 1.88442 0.00001 0.00007 0.00000 0.00007 1.88449 A12 1.92579 0.00001 -0.00012 0.00012 0.00000 1.92579 A13 2.13621 0.00002 0.00014 -0.00009 0.00005 2.13626 A14 2.04196 -0.00001 -0.00014 0.00009 -0.00004 2.04192 A15 2.10501 -0.00002 0.00001 -0.00001 0.00000 2.10501 A16 2.12753 0.00000 0.00023 -0.00015 0.00008 2.12761 A17 2.01884 0.00000 -0.00012 0.00011 -0.00001 2.01883 A18 2.13634 0.00000 -0.00007 0.00004 -0.00002 2.13632 A19 2.04193 -0.00001 -0.00013 0.00015 0.00002 2.04195 A20 2.10505 -0.00001 -0.00003 -0.00001 -0.00004 2.10501 A21 2.13620 0.00001 0.00016 -0.00014 0.00001 2.13622 A22 2.12759 0.00003 0.00013 -0.00007 0.00006 2.12765 A23 2.01883 -0.00001 -0.00012 0.00013 0.00000 2.01884 A24 2.13636 -0.00002 -0.00003 -0.00008 -0.00011 2.13625 D1 -0.62214 0.00000 0.00179 -0.00125 0.00054 -0.62161 D2 1.39718 -0.00001 0.00186 -0.00142 0.00044 1.39762 D3 -2.72825 -0.00001 0.00161 -0.00122 0.00039 -2.72786 D4 -2.64148 0.00001 0.00174 -0.00111 0.00063 -2.64085 D5 -0.62216 0.00000 0.00181 -0.00128 0.00054 -0.62162 D6 1.53559 0.00000 0.00157 -0.00108 0.00049 1.53608 D7 1.53551 0.00001 0.00156 -0.00093 0.00063 1.53613 D8 -2.72835 0.00000 0.00163 -0.00110 0.00053 -2.72782 D9 -0.57061 0.00000 0.00138 -0.00090 0.00048 -0.57012 D10 0.41018 -0.00002 -0.00159 0.00010 -0.00149 0.40869 D11 -2.76395 0.00001 -0.00031 0.00051 0.00019 -2.76375 D12 2.55909 -0.00002 -0.00190 0.00043 -0.00147 2.55761 D13 -0.61504 0.00000 -0.00063 0.00084 0.00021 -0.61482 D14 -1.71166 -0.00001 -0.00172 0.00027 -0.00145 -1.71311 D15 1.39740 0.00002 -0.00045 0.00068 0.00023 1.39764 D16 0.40845 0.00002 -0.00047 0.00122 0.00075 0.40920 D17 -2.76302 -0.00001 -0.00112 0.00019 -0.00094 -2.76395 D18 -1.71330 0.00002 -0.00060 0.00125 0.00065 -1.71265 D19 1.39842 -0.00001 -0.00125 0.00021 -0.00104 1.39738 D20 2.55746 0.00001 -0.00080 0.00143 0.00063 2.55809 D21 -0.61401 -0.00002 -0.00146 0.00040 -0.00106 -0.61506 D22 3.11715 0.00000 -0.00006 -0.00021 -0.00027 3.11688 D23 0.01028 -0.00003 -0.00142 -0.00064 -0.00206 0.00822 D24 -0.02846 0.00003 0.00082 0.00046 0.00128 -0.02718 D25 -3.13533 0.00000 -0.00054 0.00002 -0.00052 -3.13585 D26 -0.19190 0.00002 0.00055 0.00011 0.00066 -0.19124 D27 2.95185 0.00002 0.00106 0.00043 0.00149 2.95334 D28 2.95350 -0.00001 -0.00029 -0.00052 -0.00081 2.95269 D29 -0.18594 -0.00001 0.00023 -0.00020 0.00003 -0.18592 D30 -0.02666 -0.00001 -0.00037 -0.00066 -0.00103 -0.02769 D31 -3.13637 0.00002 0.00033 0.00044 0.00077 -3.13559 D32 3.11720 -0.00001 0.00018 -0.00032 -0.00015 3.11705 D33 0.00749 0.00002 0.00088 0.00078 0.00165 0.00915 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-2.263568D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1072 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.1121 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5018 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1121 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1072 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5018 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3422 -DE/DX = 0.0001 ! ! R10 R(7,11) 1.4647 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0872 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3423 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4254 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5642 -DE/DX = 0.0 ! ! A3 A(2,1,9) 113.3596 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.9018 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.3375 -DE/DX = 0.0 ! ! A6 A(4,1,9) 107.9721 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.5609 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4274 -DE/DX = 0.0 ! ! A9 A(1,2,13) 113.3613 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.9016 -DE/DX = 0.0 ! ! A11 A(5,2,13) 107.9693 -DE/DX = 0.0 ! ! A12 A(6,2,13) 110.3398 -DE/DX = 0.0 ! ! A13 A(8,7,9) 122.3959 -DE/DX = 0.0 ! ! A14 A(8,7,11) 116.9957 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.608 -DE/DX = 0.0 ! ! A16 A(1,9,7) 121.8984 -DE/DX = 0.0 ! ! A17 A(1,9,10) 115.6709 -DE/DX = 0.0 ! ! A18 A(7,9,10) 122.4032 -DE/DX = 0.0 ! ! A19 A(7,11,12) 116.9942 -DE/DX = 0.0 ! ! A20 A(7,11,13) 120.6102 -DE/DX = 0.0 ! ! A21 A(12,11,13) 122.3955 -DE/DX = 0.0 ! ! A22 A(2,13,11) 121.9018 -DE/DX = 0.0 ! ! A23 A(2,13,14) 115.6707 -DE/DX = 0.0 ! ! A24 A(11,13,14) 122.4043 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -35.6461 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 80.0527 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -156.3175 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -151.3458 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -35.647 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 87.9828 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 87.9781 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -156.3232 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) -32.6933 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) 23.5013 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -158.3624 -DE/DX = 0.0 ! ! D12 D(3,1,9,7) 146.6248 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) -35.239 -DE/DX = 0.0 ! ! D14 D(4,1,9,7) -98.0708 -DE/DX = 0.0 ! ! D15 D(4,1,9,10) 80.0654 -DE/DX = 0.0 ! ! D16 D(1,2,13,11) 23.4024 -DE/DX = 0.0 ! ! D17 D(1,2,13,14) -158.3091 -DE/DX = 0.0 ! ! D18 D(5,2,13,11) -98.1647 -DE/DX = 0.0 ! ! D19 D(5,2,13,14) 80.1237 -DE/DX = 0.0 ! ! D20 D(6,2,13,11) 146.5314 -DE/DX = 0.0 ! ! D21 D(6,2,13,14) -35.1801 -DE/DX = 0.0 ! ! D22 D(8,7,9,1) 178.5994 -DE/DX = 0.0 ! ! D23 D(8,7,9,10) 0.5891 -DE/DX = 0.0 ! ! D24 D(11,7,9,1) -1.6306 -DE/DX = 0.0 ! ! D25 D(11,7,9,10) -179.641 -DE/DX = 0.0 ! ! D26 D(8,7,11,12) -10.9949 -DE/DX = 0.0 ! ! D27 D(8,7,11,13) 169.1283 -DE/DX = 0.0 ! ! D28 D(9,7,11,12) 169.2231 -DE/DX = 0.0 ! ! D29 D(9,7,11,13) -10.6537 -DE/DX = 0.0 ! ! D30 D(7,11,13,2) -1.5277 -DE/DX = 0.0 ! ! D31 D(7,11,13,14) -179.7006 -DE/DX = 0.0 ! ! D32 D(12,11,13,2) 178.6023 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) 0.4294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673918 -0.182303 -1.147421 2 6 0 0.079563 -1.601365 -1.229056 3 1 0 0.431247 0.262484 -0.162989 4 1 0 0.186343 0.469822 -1.904964 5 1 0 0.138701 -2.087831 -0.230700 6 1 0 -0.998840 -1.535587 -1.471050 7 6 0 2.788738 -1.104320 -2.077300 8 1 0 3.857379 -1.072524 -2.274537 9 6 0 2.155968 -0.142764 -1.386976 10 1 0 2.673509 0.728079 -0.993147 11 6 0 2.050723 -2.257832 -2.597105 12 1 0 2.575269 -2.905448 -3.295213 13 6 0 0.783445 -2.485841 -2.217859 14 1 0 0.210472 -3.334879 -2.581396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540668 0.000000 3 H 1.107173 2.175801 0.000000 4 H 1.112145 2.181299 1.771283 0.000000 5 H 2.181255 1.112143 2.369419 3.057289 0.000000 6 H 2.175829 1.107177 2.643715 2.369515 1.771282 7 C 2.487418 2.882048 3.330241 3.046322 3.376377 8 H 3.492464 3.955325 4.240196 3.998990 4.363104 9 C 1.501806 2.542422 2.153377 2.126733 3.031439 10 H 2.202489 3.494355 2.435915 2.661597 3.864703 11 C 2.881838 2.487565 3.860002 3.375657 3.047064 12 H 3.955207 3.492591 4.944032 4.362592 3.999575 13 C 2.542463 1.501825 3.449612 3.031563 2.126712 14 H 3.494253 2.202506 4.340329 3.864439 2.661963 6 7 8 9 10 6 H 0.000000 7 C 3.859958 0.000000 8 H 4.943974 1.087155 0.000000 9 C 3.449614 1.342213 2.132374 0.000000 10 H 4.340360 2.132218 2.507126 1.086884 0.000000 11 C 3.330086 1.464737 2.184722 2.439057 3.446188 12 H 4.240089 2.184707 2.458698 3.383727 4.302520 13 C 2.153426 2.439171 3.383747 2.839753 3.924480 14 H 2.435725 3.446297 4.302597 3.924435 5.009662 11 12 13 14 11 C 0.000000 12 H 1.087157 0.000000 13 C 1.342315 2.132463 0.000000 14 H 2.132323 2.507232 1.086887 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201112 -0.749214 0.184995 2 6 0 -1.203010 0.746415 -0.184802 3 1 0 -2.000218 -1.268812 -0.378281 4 1 0 -1.459957 -0.867345 1.260129 5 1 0 -1.462809 0.863864 -1.259777 6 1 0 -2.003006 1.264137 0.378945 7 6 0 1.272023 -0.726499 -0.080218 8 1 0 2.236806 -1.205631 -0.226958 9 6 0 0.122575 -1.418847 -0.049235 10 1 0 0.090476 -2.499626 -0.159701 11 6 0 1.270296 0.729380 0.080614 12 1 0 2.234014 1.210844 0.226729 13 6 0 0.119255 1.419222 0.048487 14 1 0 0.084535 2.499829 0.159868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830339 5.0091558 2.6464871 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07517 -0.95089 -0.94716 -0.79635 -0.75832 Alpha occ. eigenvalues -- -0.63245 -0.60671 -0.55673 -0.53171 -0.51212 Alpha occ. eigenvalues -- -0.48650 -0.46498 -0.42933 -0.41362 -0.41195 Alpha occ. eigenvalues -- -0.32411 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17004 Alpha virt. eigenvalues -- 0.18073 0.20116 0.21098 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07517 -0.95089 -0.94716 -0.79635 -0.75832 1 1 C 1S 0.37223 -0.39156 -0.23107 0.36238 -0.14255 2 1PX 0.08396 0.07844 -0.08274 -0.03367 0.18534 3 1PY 0.05430 -0.07292 0.14002 -0.19052 -0.16054 4 1PZ -0.02391 0.01456 0.00018 0.05623 -0.00520 5 2 C 1S 0.37216 -0.39310 0.22855 -0.36237 -0.14260 6 1PX 0.08407 0.07769 0.08296 0.03414 0.18498 7 1PY -0.05414 0.07217 0.14067 -0.19047 0.16096 8 1PZ 0.02388 -0.01456 0.00007 0.05625 0.00513 9 3 H 1S 0.13630 -0.19272 -0.10789 0.21098 -0.09709 10 4 H 1S 0.14657 -0.17392 -0.10061 0.20729 -0.08260 11 5 H 1S 0.14653 -0.17461 0.09946 -0.20730 -0.08266 12 6 H 1S 0.13628 -0.19342 0.10664 -0.21097 -0.09712 13 7 C 1S 0.34939 0.41186 -0.26728 -0.28000 -0.21039 14 1PX -0.12167 0.01880 0.11005 -0.00467 -0.23610 15 1PY 0.04451 0.07062 0.18307 0.17510 -0.24233 16 1PZ 0.01261 0.00801 0.00253 0.02997 -0.01012 17 8 H 1S 0.10396 0.18209 -0.11403 -0.17472 -0.15799 18 9 C 1S 0.36479 0.07229 -0.46986 -0.02812 0.36304 19 1PX 0.00556 0.23059 -0.03301 -0.31085 -0.01509 20 1PY 0.12127 0.02953 -0.00379 -0.01253 -0.14843 21 1PZ 0.01151 -0.01589 -0.00743 0.05000 -0.01071 22 10 H 1S 0.11487 0.01602 -0.21433 -0.00148 0.25550 23 11 C 1S 0.34929 0.41002 0.27020 0.28008 -0.21033 24 1PX -0.12151 0.01973 -0.11033 0.00429 -0.23667 25 1PY -0.04485 -0.07181 0.18230 0.17505 0.24181 26 1PZ -0.01272 -0.00814 0.00236 0.02984 0.01005 27 12 H 1S 0.10392 0.18130 0.11532 0.17475 -0.15796 28 13 C 1S 0.36463 0.06910 0.47044 0.02805 0.36311 29 1PX 0.00580 0.23039 0.03455 0.31089 -0.01538 30 1PY -0.12125 -0.02895 -0.00399 -0.01185 0.14838 31 1PZ -0.01132 0.01597 -0.00710 0.05002 0.01083 32 14 H 1S 0.11481 0.01457 0.21446 0.00143 0.25553 6 7 8 9 10 O O O O O Eigenvalues -- -0.63245 -0.60671 -0.55673 -0.53171 -0.51212 1 1 C 1S -0.01651 0.15890 -0.09255 0.00269 0.04647 2 1PX 0.23724 -0.13172 0.17392 -0.28050 0.16749 3 1PY 0.14500 0.01439 0.13029 0.28153 -0.01794 4 1PZ -0.01274 0.31019 0.38930 -0.05206 -0.11752 5 2 C 1S -0.01650 -0.15889 0.09253 0.00270 -0.04651 6 1PX 0.23756 0.13176 -0.17428 -0.27967 -0.16782 7 1PY -0.14441 0.01468 0.12985 -0.28226 -0.01838 8 1PZ 0.01260 0.31007 0.38939 0.05208 -0.11737 9 3 H 1S -0.16311 0.02875 -0.31697 0.07135 -0.01667 10 4 H 1S -0.06577 0.29263 0.17939 -0.00801 -0.08684 11 5 H 1S -0.06576 -0.29258 -0.17933 -0.00791 0.08684 12 6 H 1S -0.16309 -0.02871 0.31709 0.07121 0.01681 13 7 C 1S -0.04094 0.20922 -0.11553 -0.00199 0.03971 14 1PX -0.32174 0.14088 -0.16164 -0.22009 -0.29781 15 1PY 0.18806 -0.10359 0.03889 -0.33115 0.01638 16 1PZ 0.03533 0.02560 0.15486 -0.04194 0.04525 17 8 H 1S -0.26172 0.21540 -0.18733 -0.03732 -0.18062 18 9 C 1S -0.03060 -0.20403 0.12596 -0.02747 0.06110 19 1PX -0.01868 0.12276 0.03459 0.40111 0.02286 20 1PY 0.34721 0.17830 -0.07025 0.04426 0.46611 21 1PZ 0.03098 0.10278 0.16518 -0.08005 0.03259 22 10 H 1S -0.24143 -0.23261 0.10321 -0.05356 -0.31628 23 11 C 1S -0.04094 -0.20922 0.11559 -0.00197 -0.03970 24 1PX -0.32127 -0.14072 0.16128 -0.22109 0.29759 25 1PY -0.18880 -0.10391 0.03935 0.33068 0.01717 26 1PZ -0.03534 0.02563 0.15486 0.04141 0.04538 27 12 H 1S -0.26170 -0.21546 0.18717 -0.03749 0.18054 28 13 C 1S -0.03061 0.20392 -0.12613 -0.02744 -0.06111 29 1PX -0.01788 -0.12306 -0.03416 0.40131 -0.02370 30 1PY -0.34719 0.17804 -0.07026 -0.04356 0.46612 31 1PZ -0.03098 0.10278 0.16521 0.07988 0.03262 32 14 H 1S -0.24139 0.23262 -0.10317 -0.05370 0.31629 11 12 13 14 15 O O O O O Eigenvalues -- -0.48650 -0.46498 -0.42933 -0.41362 -0.41195 1 1 C 1S 0.08631 0.00603 0.01230 0.00255 -0.01451 2 1PX 0.30803 -0.02542 0.38996 0.05643 -0.04283 3 1PY 0.36787 0.09177 -0.02940 -0.38050 -0.04928 4 1PZ -0.04508 -0.48276 -0.01710 -0.10943 -0.15392 5 2 C 1S 0.08630 0.00603 -0.01230 0.00215 0.01460 6 1PX 0.30882 -0.02522 -0.38982 0.05443 0.04443 7 1PY -0.36706 -0.09183 -0.03018 0.38186 -0.03907 8 1PZ 0.04516 0.48280 -0.01732 0.11360 -0.15087 9 3 H 1S -0.23890 0.17543 -0.20918 0.16517 0.10811 10 4 H 1S -0.07092 -0.36248 -0.07707 -0.06604 -0.11999 11 5 H 1S -0.07108 -0.36243 0.07744 -0.06933 0.11809 12 6 H 1S -0.23872 0.17561 0.20900 0.16807 -0.10369 13 7 C 1S -0.06574 0.00482 0.03301 -0.01187 0.01119 14 1PX 0.23805 0.01026 0.29552 0.02668 0.07566 15 1PY -0.27253 0.14407 0.01481 -0.32586 -0.07110 16 1PZ -0.05073 -0.08851 -0.02215 -0.06886 0.54030 17 8 H 1S 0.22437 -0.02973 0.24246 0.14766 0.02983 18 9 C 1S 0.01142 0.02659 0.02613 0.00342 -0.02383 19 1PX -0.09268 -0.09925 -0.36455 -0.05747 0.03116 20 1PY 0.03125 -0.03990 0.08550 0.31061 -0.05342 21 1PZ -0.00190 -0.22095 0.07276 -0.00774 0.37224 22 10 H 1S -0.01827 0.07111 -0.05371 -0.27223 -0.00292 23 11 C 1S -0.06574 0.00480 -0.03302 -0.01155 -0.01125 24 1PX 0.23761 0.01023 -0.29552 0.02802 -0.07493 25 1PY 0.27312 -0.14404 0.01428 0.32776 -0.06187 26 1PZ 0.05058 0.08860 -0.02232 0.05404 0.54191 27 12 H 1S 0.22450 -0.03004 -0.24239 0.14846 -0.02579 28 13 C 1S 0.01135 0.02640 -0.02617 0.00274 0.02365 29 1PX -0.09265 -0.09902 0.36439 -0.05594 -0.03252 30 1PY -0.03129 0.03974 0.08629 -0.30917 -0.06188 31 1PZ 0.00182 0.22105 0.07260 -0.00226 0.37220 32 14 H 1S -0.01818 0.07118 0.05363 -0.27219 -0.00446 16 17 18 19 20 O V V V V Eigenvalues -- -0.32411 0.02134 0.07994 0.14675 0.15498 1 1 C 1S -0.01287 -0.02399 -0.00919 0.11221 0.13870 2 1PX 0.01441 -0.00076 0.00352 -0.12574 0.41393 3 1PY -0.04036 -0.04874 -0.01999 0.57410 -0.12503 4 1PZ 0.16649 -0.01305 0.00303 -0.07701 -0.07885 5 2 C 1S -0.01287 0.02407 -0.00909 -0.11224 0.13871 6 1PX 0.01430 0.00100 0.00365 0.12420 0.41375 7 1PY 0.04039 -0.04867 0.02009 0.57436 0.12616 8 1PZ -0.16653 -0.01304 -0.00300 -0.07714 0.07860 9 3 H 1S -0.08593 0.05952 -0.04032 0.08576 0.14294 10 4 H 1S 0.15999 -0.08551 0.07693 0.01978 0.06985 11 5 H 1S 0.15997 0.08548 0.07689 -0.01982 0.06990 12 6 H 1S -0.08602 -0.05958 -0.04036 -0.08581 0.14288 13 7 C 1S 0.00132 -0.00119 -0.00007 0.04306 0.01227 14 1PX -0.03039 -0.04229 0.05716 0.01155 0.11578 15 1PY 0.04754 0.04454 -0.05962 0.20452 0.01898 16 1PZ -0.41929 -0.41476 0.54849 0.00410 -0.02022 17 8 H 1S 0.01092 -0.01357 -0.01851 0.07494 -0.16273 18 9 C 1S -0.00997 0.00152 0.00842 0.08858 -0.18849 19 1PX -0.04699 0.06797 -0.02736 -0.11953 0.39942 20 1PY 0.04319 -0.05690 0.04896 0.16458 -0.15459 21 1PZ -0.50388 0.54958 -0.42516 0.07069 -0.04854 22 10 H 1S 0.00307 -0.00755 -0.00716 0.15724 0.00697 23 11 C 1S 0.00158 0.00107 -0.00039 -0.04304 0.01224 24 1PX -0.03050 0.04219 0.05707 -0.01213 0.11580 25 1PY -0.04744 0.04446 0.05954 0.20453 -0.01857 26 1PZ 0.41943 -0.41487 -0.54843 0.00403 0.02030 27 12 H 1S 0.01080 0.01362 -0.01830 -0.07486 -0.16275 28 13 C 1S -0.01035 -0.00199 0.00811 -0.08861 -0.18853 29 1PX -0.04705 -0.06788 -0.02710 0.11899 0.39913 30 1PY -0.04326 -0.05703 -0.04908 0.16484 0.15563 31 1PZ 0.50396 0.54965 0.42508 0.07058 0.04837 32 14 H 1S 0.00317 0.00781 -0.00693 -0.15719 0.00689 21 22 23 24 25 V V V V V Eigenvalues -- 0.17004 0.18073 0.20116 0.21098 0.21259 1 1 C 1S -0.25639 0.10136 0.04458 -0.14628 -0.05430 2 1PX -0.26836 0.26752 0.21440 0.00353 0.16331 3 1PY -0.24350 -0.10107 0.07866 0.12499 0.05909 4 1PZ 0.20716 -0.11188 0.38252 0.21963 0.18913 5 2 C 1S 0.25636 -0.10138 -0.04455 -0.14654 -0.05414 6 1PX 0.26897 -0.26737 -0.21446 0.00377 0.16329 7 1PY -0.24287 -0.10174 0.07816 -0.12487 -0.05877 8 1PZ 0.20700 -0.11174 0.38264 -0.21966 -0.18902 9 3 H 1S 0.00351 0.00065 0.36996 0.27386 0.26555 10 4 H 1S -0.12336 0.10259 -0.37309 -0.10181 -0.11004 11 5 H 1S 0.12338 -0.10263 0.37305 -0.10164 -0.10996 12 6 H 1S -0.00356 -0.00061 -0.37004 0.27405 0.26530 13 7 C 1S 0.18615 0.15567 -0.06303 -0.16917 -0.05014 14 1PX -0.05182 0.11339 0.06053 0.32010 -0.29368 15 1PY 0.35324 0.42381 -0.02571 0.10235 0.00485 16 1PZ 0.05437 0.03680 0.01403 -0.01538 0.05774 17 8 H 1S 0.08289 -0.04919 -0.01346 -0.10651 0.29878 18 9 C 1S 0.10624 -0.13959 -0.01495 0.23453 -0.28200 19 1PX -0.18782 0.33429 0.09121 0.13770 -0.07004 20 1PY 0.14792 0.02711 0.02019 0.30089 0.07598 21 1PZ 0.00228 -0.02537 -0.07176 -0.00327 -0.01966 22 10 H 1S 0.06683 0.17834 0.02593 0.10652 0.27652 23 11 C 1S -0.18620 -0.15569 0.06296 -0.16963 -0.04964 24 1PX 0.05103 -0.11430 -0.06028 0.32053 -0.29392 25 1PY 0.35333 0.42357 -0.02590 -0.10181 -0.00535 26 1PZ 0.05439 0.03654 0.01397 0.01554 -0.05767 27 12 H 1S -0.08287 0.04914 0.01337 -0.10623 0.29848 28 13 C 1S -0.10611 0.13963 0.01528 0.23483 -0.28248 29 1PX 0.18747 -0.33435 -0.09120 0.13871 -0.07017 30 1PY 0.14831 0.02624 0.02005 -0.30079 -0.07603 31 1PZ 0.00215 -0.02518 -0.07173 0.00360 0.01923 32 14 H 1S -0.06686 -0.17829 -0.02622 0.10643 0.27681 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22950 0.23262 0.23621 1 1 C 1S -0.18518 -0.14435 0.24023 -0.19522 -0.32681 2 1PX 0.03035 -0.02020 -0.12240 0.10527 0.17993 3 1PY -0.01189 -0.02721 -0.14523 0.11500 -0.01830 4 1PZ -0.03846 -0.35385 0.05677 -0.02106 -0.04361 5 2 C 1S 0.18563 -0.14347 0.23995 0.19528 0.32723 6 1PX -0.03053 -0.02039 -0.12263 -0.10558 -0.17996 7 1PY -0.01210 0.02714 0.14491 0.11480 -0.01860 8 1PZ -0.03968 0.35375 -0.05654 -0.02093 -0.04399 9 3 H 1S 0.12810 -0.10958 -0.24902 0.22056 0.27230 10 4 H 1S 0.16600 0.38910 -0.22215 0.16919 0.26696 11 5 H 1S -0.16742 0.38837 -0.22182 -0.16918 -0.26763 12 6 H 1S -0.12780 -0.11033 -0.24880 -0.22065 -0.27239 13 7 C 1S -0.37769 -0.15517 0.11223 0.27856 -0.00545 14 1PX 0.07995 0.01393 0.09946 0.12294 -0.15730 15 1PY 0.13410 0.08562 -0.10584 0.07910 -0.15206 16 1PZ 0.01080 -0.01366 -0.01899 -0.00123 -0.00743 17 8 H 1S 0.28577 0.13099 -0.20215 -0.26094 0.06233 18 9 C 1S 0.30344 -0.04299 -0.20079 0.14085 -0.21761 19 1PX 0.20336 0.09263 0.01827 -0.11621 -0.13183 20 1PY 0.04723 0.24803 0.23503 -0.25087 0.15870 21 1PZ -0.01211 0.06658 0.01297 -0.01613 0.02848 22 10 H 1S -0.18432 0.25460 0.34788 -0.31010 0.26502 23 11 C 1S 0.37829 -0.15378 0.11205 -0.27861 0.00542 24 1PX -0.07944 0.01408 0.09900 -0.12320 0.15760 25 1PY 0.13432 -0.08528 0.10598 0.07874 -0.15172 26 1PZ 0.01046 0.01387 0.01896 -0.00092 -0.00741 27 12 H 1S -0.28701 0.12982 -0.20182 0.26102 -0.06226 28 13 C 1S -0.30282 -0.04376 -0.20078 -0.14090 0.21755 29 1PX -0.20362 0.09258 0.01887 0.11686 0.13154 30 1PY 0.04725 -0.24752 -0.23494 -0.25060 0.15902 31 1PZ -0.01225 -0.06667 -0.01327 -0.01640 0.02882 32 14 H 1S 0.18347 0.25495 0.34785 0.31016 -0.26501 31 32 V V Eigenvalues -- 0.24156 0.24176 1 1 C 1S -0.09846 0.23777 2 1PX -0.11085 -0.07471 3 1PY -0.04638 -0.13538 4 1PZ 0.00026 0.04951 5 2 C 1S 0.09057 0.24063 6 1PX 0.11333 -0.07128 7 1PY -0.05054 0.13364 8 1PZ 0.00186 -0.04955 9 3 H 1S -0.01690 -0.19648 10 4 H 1S 0.03572 -0.19107 11 5 H 1S -0.02939 -0.19206 12 6 H 1S 0.02335 -0.19558 13 7 C 1S -0.05999 -0.30261 14 1PX 0.44019 -0.04754 15 1PY -0.15362 0.22600 16 1PZ -0.04862 0.03543 17 8 H 1S -0.34190 0.31536 18 9 C 1S 0.13140 0.12472 19 1PX 0.06664 0.26270 20 1PY 0.30257 -0.00516 21 1PZ 0.02484 -0.03538 22 10 H 1S 0.15748 -0.07957 23 11 C 1S 0.06962 -0.30031 24 1PX -0.43799 -0.06134 25 1PY -0.14734 -0.23088 26 1PZ -0.04748 -0.03671 27 12 H 1S 0.33157 0.32613 28 13 C 1S -0.13518 0.12014 29 1PX -0.07574 0.26017 30 1PY 0.30207 0.01546 31 1PZ 0.02349 0.03628 32 14 H 1S -0.15493 -0.08441 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08236 2 1PX -0.04214 1.03793 3 1PY -0.01955 0.03336 1.00237 4 1PZ 0.01430 0.01908 0.02139 1.13440 5 2 C 1S 0.20050 0.02554 0.42684 -0.10631 1.08236 6 1PX 0.02663 0.08716 0.02299 -0.00224 -0.04220 7 1PY -0.42677 -0.02098 -0.69716 0.19394 0.01945 8 1PZ 0.10632 0.00173 0.19395 0.01858 -0.01424 9 3 H 1S 0.51052 -0.59287 -0.38550 -0.45447 -0.00993 10 4 H 1S 0.49996 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0.85856 28 13 C 1S 1.11357 29 1PX 0.97401 30 1PY 1.05068 31 1PZ 0.99192 32 14 H 1S 0.86604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257071 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257076 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865063 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856196 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856197 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865056 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.166897 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858557 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.130176 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866043 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858564 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.130181 0.000000 14 H 0.000000 0.866040 Mulliken charges: 1 1 C -0.257071 2 C -0.257076 3 H 0.134937 4 H 0.143804 5 H 0.143803 6 H 0.134944 7 C -0.166897 8 H 0.141443 9 C -0.130176 10 H 0.133957 11 C -0.166884 12 H 0.141436 13 C -0.130181 14 H 0.133960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021669 2 C 0.021672 7 C -0.025453 9 C 0.003782 11 C -0.025448 13 C 0.003779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7498 Y= -0.0009 Z= 0.0006 Tot= 0.7498 N-N= 1.329123828385D+02 E-N=-2.262891712362D+02 KE=-1.967732300591D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075173 -1.083083 2 O -0.950892 -0.960630 3 O -0.947164 -0.948097 4 O -0.796350 -0.790593 5 O -0.758317 -0.750684 6 O -0.632445 -0.618349 7 O -0.606710 -0.625552 8 O -0.556726 -0.567542 9 O -0.531715 -0.461625 10 O -0.512124 -0.499127 11 O -0.486495 -0.475860 12 O -0.464977 -0.475970 13 O -0.429325 -0.414627 14 O -0.413617 -0.410165 15 O -0.411953 -0.412538 16 O -0.324108 -0.344220 17 V 0.021342 -0.265259 18 V 0.079937 -0.225138 19 V 0.146747 -0.177309 20 V 0.154985 -0.185500 21 V 0.170045 -0.184999 22 V 0.180729 -0.164225 23 V 0.201158 -0.229345 24 V 0.210976 -0.180606 25 V 0.212588 -0.223017 26 V 0.221170 -0.228033 27 V 0.224215 -0.209778 28 V 0.229499 -0.228379 29 V 0.232621 -0.218913 30 V 0.236211 -0.211655 31 V 0.241560 -0.159659 32 V 0.241759 -0.195341 Total kinetic energy from orbitals=-1.967732300591D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C6H8|ST4215|17-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,0.6739183535,-0.1823028488,-1.147421 3228|C,0.0795628947,-1.6013646355,-1.2290558497|H,0.4312469095,0.26248 36726,-0.1629888244|H,0.1863431097,0.4698216325,-1.9049641771|H,0.1387 012293,-2.0878312903,-0.2307002777|H,-0.9988401536,-1.5355865794,-1.47 10498487|C,2.7887376589,-1.104319907,-2.0773000241|H,3.8573787312,-1.0 725243871,-2.2745367016|C,2.1559677706,-0.142763914,-1.386975838|H,2.6 735088094,0.7280793474,-0.9931472994|C,2.0507225125,-2.2578317516,-2.5 971050998|H,2.5752694011,-2.9054480523,-3.2952133345|C,0.7834446082,-2 .4858408057,-2.2178585866|H,0.2104718649,-3.3348792107,-2.5813956456|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0310464|RMSD=5.397e-009|RMSF=4 .734e-005|Dipole=-0.2437503,0.0942711,0.1368605|PG=C01 [X(C6H8)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 11:10:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6739183535,-0.1823028488,-1.1474213228 C,0,0.0795628947,-1.6013646355,-1.2290558497 H,0,0.4312469095,0.2624836726,-0.1629888244 H,0,0.1863431097,0.4698216325,-1.9049641771 H,0,0.1387012293,-2.0878312903,-0.2307002777 H,0,-0.9988401536,-1.5355865794,-1.4710498487 C,0,2.7887376589,-1.104319907,-2.0773000241 H,0,3.8573787312,-1.0725243871,-2.2745367016 C,0,2.1559677706,-0.142763914,-1.386975838 H,0,2.6735088094,0.7280793474,-0.9931472994 C,0,2.0507225125,-2.2578317516,-2.5971050998 H,0,2.5752694011,-2.9054480523,-3.2952133345 C,0,0.7834446082,-2.4858408057,-2.2178585866 H,0,0.2104718649,-3.3348792107,-2.5813956456 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1072 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1121 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5018 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1121 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1072 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5018 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3422 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.4647 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.3423 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4254 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5642 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 113.3596 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 105.9018 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 110.3375 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 107.9721 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 109.5609 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.4274 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 113.3613 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 105.9016 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 107.9693 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 110.3398 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 122.3959 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 116.9957 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 120.608 calculate D2E/DX2 analytically ! ! A16 A(1,9,7) 121.8984 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 115.6709 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 122.4032 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 116.9942 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 120.6102 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 122.3955 calculate D2E/DX2 analytically ! ! A22 A(2,13,11) 121.9018 calculate D2E/DX2 analytically ! ! A23 A(2,13,14) 115.6707 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 122.4043 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -35.6461 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 80.0527 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -156.3175 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -151.3458 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -35.647 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 87.9828 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) 87.9781 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) -156.3232 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,13) -32.6933 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,7) 23.5013 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -158.3624 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,7) 146.6248 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) -35.239 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,7) -98.0708 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,10) 80.0654 calculate D2E/DX2 analytically ! ! D16 D(1,2,13,11) 23.4024 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,14) -158.3091 calculate D2E/DX2 analytically ! ! D18 D(5,2,13,11) -98.1647 calculate D2E/DX2 analytically ! ! D19 D(5,2,13,14) 80.1237 calculate D2E/DX2 analytically ! ! D20 D(6,2,13,11) 146.5314 calculate D2E/DX2 analytically ! ! D21 D(6,2,13,14) -35.1801 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,1) 178.5994 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,10) 0.5891 calculate D2E/DX2 analytically ! ! D24 D(11,7,9,1) -1.6306 calculate D2E/DX2 analytically ! ! D25 D(11,7,9,10) -179.641 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,12) -10.9949 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,13) 169.1283 calculate D2E/DX2 analytically ! ! D28 D(9,7,11,12) 169.2231 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,13) -10.6537 calculate D2E/DX2 analytically ! ! D30 D(7,11,13,2) -1.5277 calculate D2E/DX2 analytically ! ! D31 D(7,11,13,14) -179.7006 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,2) 178.6023 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) 0.4294 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 0.673918 -0.182303 -1.147421 2 6 0 0.079563 -1.601365 -1.229056 3 1 0 0.431247 0.262484 -0.162989 4 1 0 0.186343 0.469822 -1.904964 5 1 0 0.138701 -2.087831 -0.230700 6 1 0 -0.998840 -1.535587 -1.471050 7 6 0 2.788738 -1.104320 -2.077300 8 1 0 3.857379 -1.072524 -2.274537 9 6 0 2.155968 -0.142764 -1.386976 10 1 0 2.673509 0.728079 -0.993147 11 6 0 2.050723 -2.257832 -2.597105 12 1 0 2.575269 -2.905448 -3.295213 13 6 0 0.783445 -2.485841 -2.217859 14 1 0 0.210472 -3.334879 -2.581396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540668 0.000000 3 H 1.107173 2.175801 0.000000 4 H 1.112145 2.181299 1.771283 0.000000 5 H 2.181255 1.112143 2.369419 3.057289 0.000000 6 H 2.175829 1.107177 2.643715 2.369515 1.771282 7 C 2.487418 2.882048 3.330241 3.046322 3.376377 8 H 3.492464 3.955325 4.240196 3.998990 4.363104 9 C 1.501806 2.542422 2.153377 2.126733 3.031439 10 H 2.202489 3.494355 2.435915 2.661597 3.864703 11 C 2.881838 2.487565 3.860002 3.375657 3.047064 12 H 3.955207 3.492591 4.944032 4.362592 3.999575 13 C 2.542463 1.501825 3.449612 3.031563 2.126712 14 H 3.494253 2.202506 4.340329 3.864439 2.661963 6 7 8 9 10 6 H 0.000000 7 C 3.859958 0.000000 8 H 4.943974 1.087155 0.000000 9 C 3.449614 1.342213 2.132374 0.000000 10 H 4.340360 2.132218 2.507126 1.086884 0.000000 11 C 3.330086 1.464737 2.184722 2.439057 3.446188 12 H 4.240089 2.184707 2.458698 3.383727 4.302520 13 C 2.153426 2.439171 3.383747 2.839753 3.924480 14 H 2.435725 3.446297 4.302597 3.924435 5.009662 11 12 13 14 11 C 0.000000 12 H 1.087157 0.000000 13 C 1.342315 2.132463 0.000000 14 H 2.132323 2.507232 1.086887 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201112 -0.749214 0.184995 2 6 0 -1.203010 0.746415 -0.184802 3 1 0 -2.000218 -1.268812 -0.378281 4 1 0 -1.459957 -0.867345 1.260129 5 1 0 -1.462809 0.863864 -1.259777 6 1 0 -2.003006 1.264137 0.378945 7 6 0 1.272023 -0.726499 -0.080218 8 1 0 2.236806 -1.205631 -0.226958 9 6 0 0.122575 -1.418847 -0.049235 10 1 0 0.090476 -2.499626 -0.159701 11 6 0 1.270296 0.729380 0.080614 12 1 0 2.234014 1.210844 0.226729 13 6 0 0.119255 1.419222 0.048487 14 1 0 0.084535 2.499829 0.159868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830339 5.0091558 2.6464871 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.269773054864 -1.415809506546 0.349590639418 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.273359682579 1.410519054418 -0.349225577121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -3.779863582815 -2.397706780499 -0.714847844262 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.758918034959 -1.639044326879 2.381298334249 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.764308688602 1.632466022294 -2.380633821918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.785132801607 2.388872901351 0.716102278957 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 2.403774619252 -1.372883969107 -0.151590502097 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 4.226950789902 -2.278312744096 -0.428888083028 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 C9 Shell 9 SP 6 bf 18 - 21 0.231633680764 -2.681231950478 -0.093040224331 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 H10 Shell 10 S 6 bf 22 - 22 0.170974428241 -4.723609308126 -0.301791414432 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.400511091868 1.378328323226 0.152338718738 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 4.221675465335 2.288164394853 0.428456409742 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 C13 Shell 13 SP 6 bf 28 - 31 0.225359089275 2.681940917000 0.091626608275 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 H14 Shell 14 S 6 bf 32 - 32 0.159747962206 4.723992630020 0.302106163402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9123828385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexadiene_optfreq_PM6.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=893460. 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) = 0.310463528759E-01 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.68D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.20D-07 Max=1.12D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=2.94D-08 Max=1.61D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=4.77D-09 Max=2.84D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07517 -0.95089 -0.94716 -0.79635 -0.75832 Alpha occ. eigenvalues -- -0.63245 -0.60671 -0.55673 -0.53171 -0.51212 Alpha occ. eigenvalues -- -0.48650 -0.46498 -0.42933 -0.41362 -0.41195 Alpha occ. eigenvalues -- -0.32411 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17004 Alpha virt. eigenvalues -- 0.18073 0.20116 0.21098 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07517 -0.95089 -0.94716 -0.79635 -0.75832 1 1 C 1S 0.37223 -0.39156 -0.23107 0.36238 -0.14255 2 1PX 0.08396 0.07844 -0.08274 -0.03367 0.18534 3 1PY 0.05430 -0.07292 0.14002 -0.19052 -0.16054 4 1PZ -0.02391 0.01456 0.00018 0.05623 -0.00520 5 2 C 1S 0.37216 -0.39310 0.22855 -0.36237 -0.14260 6 1PX 0.08407 0.07769 0.08296 0.03414 0.18498 7 1PY -0.05414 0.07217 0.14067 -0.19047 0.16096 8 1PZ 0.02388 -0.01456 0.00007 0.05625 0.00513 9 3 H 1S 0.13630 -0.19272 -0.10789 0.21098 -0.09709 10 4 H 1S 0.14657 -0.17392 -0.10061 0.20729 -0.08260 11 5 H 1S 0.14653 -0.17461 0.09946 -0.20730 -0.08266 12 6 H 1S 0.13628 -0.19342 0.10664 -0.21097 -0.09712 13 7 C 1S 0.34939 0.41186 -0.26728 -0.28000 -0.21039 14 1PX -0.12167 0.01880 0.11005 -0.00467 -0.23610 15 1PY 0.04451 0.07062 0.18307 0.17510 -0.24233 16 1PZ 0.01261 0.00801 0.00253 0.02997 -0.01012 17 8 H 1S 0.10396 0.18209 -0.11403 -0.17472 -0.15799 18 9 C 1S 0.36479 0.07229 -0.46986 -0.02812 0.36304 19 1PX 0.00556 0.23059 -0.03301 -0.31085 -0.01509 20 1PY 0.12127 0.02953 -0.00379 -0.01253 -0.14843 21 1PZ 0.01151 -0.01589 -0.00743 0.05000 -0.01071 22 10 H 1S 0.11487 0.01602 -0.21433 -0.00148 0.25550 23 11 C 1S 0.34929 0.41002 0.27020 0.28008 -0.21033 24 1PX -0.12151 0.01973 -0.11033 0.00429 -0.23667 25 1PY -0.04485 -0.07181 0.18230 0.17505 0.24181 26 1PZ -0.01272 -0.00814 0.00236 0.02984 0.01005 27 12 H 1S 0.10392 0.18130 0.11532 0.17475 -0.15796 28 13 C 1S 0.36463 0.06910 0.47044 0.02805 0.36311 29 1PX 0.00580 0.23039 0.03455 0.31089 -0.01538 30 1PY -0.12125 -0.02895 -0.00399 -0.01185 0.14838 31 1PZ -0.01132 0.01597 -0.00710 0.05002 0.01083 32 14 H 1S 0.11481 0.01457 0.21446 0.00143 0.25553 6 7 8 9 10 O O O O O Eigenvalues -- -0.63245 -0.60671 -0.55673 -0.53171 -0.51212 1 1 C 1S -0.01651 0.15890 -0.09255 0.00269 0.04647 2 1PX 0.23724 -0.13172 0.17392 -0.28050 0.16749 3 1PY 0.14500 0.01439 0.13029 0.28153 -0.01794 4 1PZ -0.01274 0.31019 0.38930 -0.05206 -0.11752 5 2 C 1S -0.01650 -0.15889 0.09253 0.00270 -0.04651 6 1PX 0.23756 0.13176 -0.17428 -0.27967 -0.16782 7 1PY -0.14441 0.01468 0.12985 -0.28226 -0.01838 8 1PZ 0.01260 0.31007 0.38939 0.05208 -0.11737 9 3 H 1S -0.16311 0.02875 -0.31697 0.07135 -0.01667 10 4 H 1S -0.06577 0.29263 0.17939 -0.00801 -0.08684 11 5 H 1S -0.06576 -0.29258 -0.17933 -0.00791 0.08684 12 6 H 1S -0.16309 -0.02871 0.31709 0.07121 0.01681 13 7 C 1S -0.04094 0.20922 -0.11553 -0.00199 0.03971 14 1PX -0.32174 0.14088 -0.16164 -0.22009 -0.29781 15 1PY 0.18806 -0.10359 0.03889 -0.33115 0.01638 16 1PZ 0.03533 0.02560 0.15486 -0.04194 0.04525 17 8 H 1S -0.26172 0.21540 -0.18733 -0.03732 -0.18062 18 9 C 1S -0.03060 -0.20403 0.12596 -0.02747 0.06110 19 1PX -0.01868 0.12276 0.03459 0.40111 0.02286 20 1PY 0.34721 0.17830 -0.07025 0.04426 0.46611 21 1PZ 0.03098 0.10278 0.16518 -0.08005 0.03259 22 10 H 1S -0.24143 -0.23261 0.10321 -0.05356 -0.31628 23 11 C 1S -0.04094 -0.20922 0.11559 -0.00197 -0.03970 24 1PX -0.32127 -0.14072 0.16128 -0.22109 0.29759 25 1PY -0.18880 -0.10391 0.03935 0.33068 0.01717 26 1PZ -0.03534 0.02563 0.15486 0.04141 0.04538 27 12 H 1S -0.26170 -0.21546 0.18717 -0.03749 0.18054 28 13 C 1S -0.03061 0.20392 -0.12613 -0.02744 -0.06111 29 1PX -0.01788 -0.12306 -0.03416 0.40131 -0.02370 30 1PY -0.34719 0.17804 -0.07026 -0.04356 0.46612 31 1PZ -0.03098 0.10278 0.16521 0.07988 0.03262 32 14 H 1S -0.24139 0.23262 -0.10317 -0.05370 0.31629 11 12 13 14 15 O O O O O Eigenvalues -- -0.48650 -0.46498 -0.42933 -0.41362 -0.41195 1 1 C 1S 0.08631 0.00603 0.01230 0.00255 -0.01451 2 1PX 0.30803 -0.02542 0.38996 0.05643 -0.04283 3 1PY 0.36787 0.09177 -0.02940 -0.38050 -0.04928 4 1PZ -0.04508 -0.48276 -0.01710 -0.10943 -0.15392 5 2 C 1S 0.08630 0.00603 -0.01230 0.00215 0.01460 6 1PX 0.30882 -0.02522 -0.38982 0.05443 0.04443 7 1PY -0.36706 -0.09183 -0.03018 0.38186 -0.03907 8 1PZ 0.04516 0.48280 -0.01732 0.11360 -0.15087 9 3 H 1S -0.23890 0.17543 -0.20918 0.16517 0.10811 10 4 H 1S -0.07092 -0.36248 -0.07707 -0.06604 -0.11999 11 5 H 1S -0.07108 -0.36243 0.07744 -0.06933 0.11809 12 6 H 1S -0.23872 0.17561 0.20900 0.16807 -0.10369 13 7 C 1S -0.06574 0.00482 0.03301 -0.01187 0.01119 14 1PX 0.23805 0.01026 0.29552 0.02668 0.07566 15 1PY -0.27253 0.14407 0.01481 -0.32586 -0.07110 16 1PZ -0.05073 -0.08851 -0.02215 -0.06886 0.54030 17 8 H 1S 0.22437 -0.02973 0.24246 0.14766 0.02983 18 9 C 1S 0.01142 0.02659 0.02613 0.00342 -0.02383 19 1PX -0.09268 -0.09925 -0.36455 -0.05747 0.03116 20 1PY 0.03125 -0.03990 0.08550 0.31061 -0.05342 21 1PZ -0.00190 -0.22095 0.07276 -0.00774 0.37224 22 10 H 1S -0.01827 0.07111 -0.05371 -0.27223 -0.00292 23 11 C 1S -0.06574 0.00480 -0.03302 -0.01155 -0.01125 24 1PX 0.23761 0.01023 -0.29552 0.02802 -0.07493 25 1PY 0.27312 -0.14404 0.01428 0.32776 -0.06187 26 1PZ 0.05058 0.08860 -0.02232 0.05404 0.54191 27 12 H 1S 0.22450 -0.03004 -0.24239 0.14846 -0.02579 28 13 C 1S 0.01135 0.02640 -0.02617 0.00274 0.02365 29 1PX -0.09265 -0.09902 0.36439 -0.05594 -0.03252 30 1PY -0.03129 0.03974 0.08629 -0.30917 -0.06188 31 1PZ 0.00182 0.22105 0.07260 -0.00226 0.37220 32 14 H 1S -0.01818 0.07118 0.05363 -0.27219 -0.00446 16 17 18 19 20 O V V V V Eigenvalues -- -0.32411 0.02134 0.07994 0.14675 0.15498 1 1 C 1S -0.01287 -0.02399 -0.00919 0.11221 0.13870 2 1PX 0.01441 -0.00076 0.00352 -0.12574 0.41393 3 1PY -0.04036 -0.04874 -0.01999 0.57410 -0.12503 4 1PZ 0.16649 -0.01305 0.00303 -0.07701 -0.07885 5 2 C 1S -0.01287 0.02407 -0.00909 -0.11224 0.13871 6 1PX 0.01430 0.00100 0.00365 0.12420 0.41375 7 1PY 0.04039 -0.04867 0.02009 0.57436 0.12616 8 1PZ -0.16653 -0.01304 -0.00300 -0.07714 0.07860 9 3 H 1S -0.08593 0.05952 -0.04032 0.08576 0.14294 10 4 H 1S 0.15999 -0.08551 0.07693 0.01978 0.06985 11 5 H 1S 0.15997 0.08548 0.07689 -0.01982 0.06990 12 6 H 1S -0.08602 -0.05958 -0.04036 -0.08581 0.14288 13 7 C 1S 0.00132 -0.00119 -0.00007 0.04306 0.01227 14 1PX -0.03039 -0.04229 0.05716 0.01155 0.11578 15 1PY 0.04754 0.04454 -0.05962 0.20452 0.01898 16 1PZ -0.41929 -0.41476 0.54849 0.00410 -0.02022 17 8 H 1S 0.01092 -0.01357 -0.01851 0.07494 -0.16273 18 9 C 1S -0.00997 0.00152 0.00842 0.08858 -0.18849 19 1PX -0.04699 0.06797 -0.02736 -0.11953 0.39942 20 1PY 0.04319 -0.05690 0.04896 0.16458 -0.15459 21 1PZ -0.50388 0.54958 -0.42516 0.07069 -0.04854 22 10 H 1S 0.00307 -0.00755 -0.00716 0.15724 0.00697 23 11 C 1S 0.00158 0.00107 -0.00039 -0.04304 0.01224 24 1PX -0.03050 0.04219 0.05707 -0.01213 0.11580 25 1PY -0.04744 0.04446 0.05954 0.20453 -0.01857 26 1PZ 0.41943 -0.41487 -0.54843 0.00403 0.02030 27 12 H 1S 0.01080 0.01362 -0.01830 -0.07486 -0.16275 28 13 C 1S -0.01035 -0.00199 0.00811 -0.08861 -0.18853 29 1PX -0.04705 -0.06788 -0.02710 0.11899 0.39913 30 1PY -0.04326 -0.05703 -0.04908 0.16484 0.15563 31 1PZ 0.50396 0.54965 0.42508 0.07058 0.04837 32 14 H 1S 0.00317 0.00781 -0.00693 -0.15719 0.00689 21 22 23 24 25 V V V V V Eigenvalues -- 0.17004 0.18073 0.20116 0.21098 0.21259 1 1 C 1S -0.25639 0.10136 0.04458 -0.14628 -0.05430 2 1PX -0.26836 0.26752 0.21440 0.00353 0.16331 3 1PY -0.24350 -0.10107 0.07866 0.12499 0.05909 4 1PZ 0.20716 -0.11188 0.38252 0.21963 0.18913 5 2 C 1S 0.25636 -0.10138 -0.04455 -0.14654 -0.05414 6 1PX 0.26897 -0.26737 -0.21446 0.00377 0.16329 7 1PY -0.24287 -0.10174 0.07816 -0.12487 -0.05877 8 1PZ 0.20700 -0.11174 0.38264 -0.21966 -0.18902 9 3 H 1S 0.00351 0.00065 0.36996 0.27386 0.26555 10 4 H 1S -0.12336 0.10259 -0.37309 -0.10181 -0.11004 11 5 H 1S 0.12338 -0.10263 0.37305 -0.10164 -0.10996 12 6 H 1S -0.00356 -0.00061 -0.37004 0.27405 0.26530 13 7 C 1S 0.18615 0.15567 -0.06303 -0.16917 -0.05014 14 1PX -0.05182 0.11339 0.06053 0.32010 -0.29368 15 1PY 0.35324 0.42381 -0.02571 0.10235 0.00485 16 1PZ 0.05437 0.03680 0.01403 -0.01538 0.05774 17 8 H 1S 0.08289 -0.04919 -0.01346 -0.10651 0.29878 18 9 C 1S 0.10624 -0.13959 -0.01495 0.23453 -0.28200 19 1PX -0.18782 0.33429 0.09121 0.13770 -0.07004 20 1PY 0.14792 0.02711 0.02019 0.30089 0.07598 21 1PZ 0.00228 -0.02537 -0.07176 -0.00327 -0.01966 22 10 H 1S 0.06683 0.17834 0.02593 0.10652 0.27652 23 11 C 1S -0.18620 -0.15569 0.06296 -0.16963 -0.04964 24 1PX 0.05103 -0.11430 -0.06028 0.32053 -0.29392 25 1PY 0.35333 0.42357 -0.02590 -0.10181 -0.00535 26 1PZ 0.05439 0.03654 0.01397 0.01554 -0.05767 27 12 H 1S -0.08287 0.04914 0.01337 -0.10623 0.29848 28 13 C 1S -0.10611 0.13963 0.01528 0.23483 -0.28248 29 1PX 0.18747 -0.33435 -0.09120 0.13871 -0.07017 30 1PY 0.14831 0.02624 0.02005 -0.30079 -0.07603 31 1PZ 0.00215 -0.02518 -0.07173 0.00360 0.01923 32 14 H 1S -0.06686 -0.17829 -0.02622 0.10643 0.27681 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22950 0.23262 0.23621 1 1 C 1S -0.18518 -0.14435 0.24023 -0.19522 -0.32681 2 1PX 0.03035 -0.02020 -0.12240 0.10527 0.17993 3 1PY -0.01189 -0.02721 -0.14523 0.11500 -0.01830 4 1PZ -0.03846 -0.35385 0.05677 -0.02106 -0.04361 5 2 C 1S 0.18563 -0.14347 0.23995 0.19528 0.32723 6 1PX -0.03053 -0.02039 -0.12263 -0.10558 -0.17996 7 1PY -0.01210 0.02714 0.14491 0.11480 -0.01860 8 1PZ -0.03968 0.35375 -0.05654 -0.02093 -0.04399 9 3 H 1S 0.12810 -0.10958 -0.24902 0.22056 0.27230 10 4 H 1S 0.16600 0.38910 -0.22215 0.16919 0.26696 11 5 H 1S -0.16742 0.38837 -0.22182 -0.16918 -0.26763 12 6 H 1S -0.12780 -0.11033 -0.24880 -0.22065 -0.27239 13 7 C 1S -0.37769 -0.15517 0.11223 0.27856 -0.00545 14 1PX 0.07995 0.01393 0.09946 0.12294 -0.15730 15 1PY 0.13410 0.08562 -0.10584 0.07910 -0.15206 16 1PZ 0.01080 -0.01366 -0.01899 -0.00123 -0.00743 17 8 H 1S 0.28577 0.13099 -0.20215 -0.26094 0.06233 18 9 C 1S 0.30344 -0.04299 -0.20079 0.14085 -0.21761 19 1PX 0.20336 0.09263 0.01827 -0.11621 -0.13183 20 1PY 0.04723 0.24803 0.23503 -0.25087 0.15870 21 1PZ -0.01211 0.06658 0.01297 -0.01613 0.02848 22 10 H 1S -0.18432 0.25460 0.34788 -0.31010 0.26502 23 11 C 1S 0.37829 -0.15378 0.11205 -0.27861 0.00542 24 1PX -0.07944 0.01408 0.09900 -0.12320 0.15760 25 1PY 0.13432 -0.08528 0.10598 0.07874 -0.15172 26 1PZ 0.01046 0.01387 0.01896 -0.00092 -0.00741 27 12 H 1S -0.28701 0.12982 -0.20182 0.26102 -0.06226 28 13 C 1S -0.30282 -0.04376 -0.20078 -0.14090 0.21755 29 1PX -0.20362 0.09258 0.01887 0.11686 0.13154 30 1PY 0.04725 -0.24752 -0.23494 -0.25060 0.15902 31 1PZ -0.01225 -0.06667 -0.01327 -0.01640 0.02882 32 14 H 1S 0.18347 0.25495 0.34785 0.31016 -0.26501 31 32 V V Eigenvalues -- 0.24156 0.24176 1 1 C 1S -0.09846 0.23777 2 1PX -0.11085 -0.07471 3 1PY -0.04638 -0.13538 4 1PZ 0.00026 0.04951 5 2 C 1S 0.09057 0.24063 6 1PX 0.11333 -0.07128 7 1PY -0.05054 0.13364 8 1PZ 0.00186 -0.04955 9 3 H 1S -0.01690 -0.19648 10 4 H 1S 0.03572 -0.19107 11 5 H 1S -0.02939 -0.19206 12 6 H 1S 0.02335 -0.19558 13 7 C 1S -0.05999 -0.30261 14 1PX 0.44019 -0.04754 15 1PY -0.15362 0.22600 16 1PZ -0.04862 0.03543 17 8 H 1S -0.34190 0.31536 18 9 C 1S 0.13140 0.12472 19 1PX 0.06664 0.26270 20 1PY 0.30257 -0.00516 21 1PZ 0.02484 -0.03538 22 10 H 1S 0.15748 -0.07957 23 11 C 1S 0.06962 -0.30031 24 1PX -0.43799 -0.06134 25 1PY -0.14734 -0.23088 26 1PZ -0.04748 -0.03671 27 12 H 1S 0.33157 0.32613 28 13 C 1S -0.13518 0.12014 29 1PX -0.07574 0.26017 30 1PY 0.30207 0.01546 31 1PZ 0.02349 0.03628 32 14 H 1S -0.15493 -0.08441 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08236 2 1PX -0.04214 1.03793 3 1PY -0.01955 0.03336 1.00237 4 1PZ 0.01430 0.01908 0.02139 1.13440 5 2 C 1S 0.20050 0.02554 0.42684 -0.10631 1.08236 6 1PX 0.02663 0.08716 0.02299 -0.00224 -0.04220 7 1PY -0.42677 -0.02098 -0.69716 0.19394 0.01945 8 1PZ 0.10632 0.00173 0.19395 0.01858 -0.01424 9 3 H 1S 0.51052 -0.59287 -0.38550 -0.45447 -0.00993 10 4 H 1S 0.49996 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0.85856 28 13 C 1S 1.11357 29 1PX 0.97401 30 1PY 1.05068 31 1PZ 0.99192 32 14 H 1S 0.86604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257071 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257076 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865063 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856196 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856197 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865056 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.166897 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858557 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.130176 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866043 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858564 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.130181 0.000000 14 H 0.000000 0.866040 Mulliken charges: 1 1 C -0.257071 2 C -0.257076 3 H 0.134937 4 H 0.143804 5 H 0.143803 6 H 0.134944 7 C -0.166897 8 H 0.141443 9 C -0.130176 10 H 0.133957 11 C -0.166884 12 H 0.141436 13 C -0.130181 14 H 0.133960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021669 2 C 0.021672 7 C -0.025453 9 C 0.003782 11 C -0.025448 13 C 0.003779 APT charges: 1 1 C -0.292149 2 C -0.292206 3 H 0.140276 4 H 0.141398 5 H 0.141432 6 H 0.140284 7 C -0.193154 8 H 0.161450 9 C -0.114448 10 H 0.156633 11 C -0.193143 12 H 0.161450 13 C -0.114470 14 H 0.156651 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010476 2 C -0.010491 7 C -0.031705 9 C 0.042185 11 C -0.031693 13 C 0.042181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7498 Y= -0.0009 Z= 0.0006 Tot= 0.7498 N-N= 1.329123828385D+02 E-N=-2.262891712356D+02 KE=-1.967732300600D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075173 -1.083083 2 O -0.950892 -0.960630 3 O -0.947164 -0.948097 4 O -0.796350 -0.790593 5 O -0.758317 -0.750684 6 O -0.632445 -0.618349 7 O -0.606710 -0.625552 8 O -0.556726 -0.567542 9 O -0.531715 -0.461625 10 O -0.512124 -0.499127 11 O -0.486495 -0.475860 12 O -0.464977 -0.475970 13 O -0.429325 -0.414627 14 O -0.413617 -0.410165 15 O -0.411953 -0.412538 16 O -0.324108 -0.344220 17 V 0.021342 -0.265259 18 V 0.079937 -0.225138 19 V 0.146747 -0.177309 20 V 0.154985 -0.185500 21 V 0.170045 -0.184999 22 V 0.180729 -0.164225 23 V 0.201158 -0.229345 24 V 0.210976 -0.180606 25 V 0.212588 -0.223017 26 V 0.221170 -0.228033 27 V 0.224215 -0.209778 28 V 0.229499 -0.228379 29 V 0.232621 -0.218913 30 V 0.236211 -0.211655 31 V 0.241560 -0.159659 32 V 0.241759 -0.195341 Total kinetic energy from orbitals=-1.967732300600D+01 Exact polarizability: 58.324 -0.002 57.140 0.018 0.111 20.320 Approx polarizability: 45.755 0.005 38.547 0.016 0.679 13.669 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 --- -5.4566 -2.7220 -0.0248 0.0074 0.1696 5.6429 Low frequencies --- 120.5466 268.2600 437.7685 Diagonal vibrational polarizability: 2.9381958 2.0005550 7.3826887 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 120.5465 268.2600 437.7685 Red. masses -- 1.7160 2.1103 1.9534 Frc consts -- 0.0147 0.0895 0.2206 IR Inten -- 0.4878 0.3601 0.1424 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.14 0.03 0.00 0.05 0.00 0.01 0.00 2 6 0.03 -0.04 -0.14 -0.03 0.00 0.05 0.00 -0.01 0.00 3 1 -0.12 -0.04 0.42 -0.10 0.00 0.26 -0.12 0.01 0.18 4 1 0.28 0.25 0.22 0.29 0.03 0.12 0.21 0.04 0.06 5 1 0.28 -0.25 -0.22 -0.29 0.03 0.12 0.21 -0.04 -0.07 6 1 -0.12 0.04 -0.42 0.10 0.00 0.26 -0.12 -0.01 -0.18 7 6 -0.02 0.01 -0.08 0.01 -0.01 0.12 0.01 -0.02 0.17 8 1 -0.03 0.03 -0.23 0.03 0.00 0.18 0.04 -0.08 0.55 9 6 -0.02 0.00 -0.06 -0.01 0.00 -0.18 -0.02 0.01 -0.12 10 1 -0.05 0.02 -0.17 -0.04 0.04 -0.49 -0.03 0.02 -0.21 11 6 -0.02 -0.01 0.08 -0.01 -0.01 0.12 0.01 0.02 -0.17 12 1 -0.03 -0.03 0.23 -0.03 0.00 0.18 0.04 0.08 -0.55 13 6 -0.02 0.00 0.06 0.01 0.00 -0.18 -0.02 -0.01 0.12 14 1 -0.05 -0.02 0.17 0.04 0.04 -0.49 -0.03 -0.02 0.21 4 5 6 A A A Frequencies -- 493.8739 550.4808 711.6276 Red. masses -- 3.7245 5.9345 1.3261 Frc consts -- 0.5352 1.0595 0.3957 IR Inten -- 7.3339 0.5007 88.4092 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.17 -0.06 -0.19 0.05 0.04 -0.01 -0.03 -0.06 2 6 -0.17 0.17 -0.06 -0.19 -0.05 -0.04 0.01 -0.03 -0.06 3 1 0.13 0.05 0.12 -0.05 -0.15 0.02 -0.19 -0.10 0.30 4 1 0.34 0.31 0.02 -0.23 0.01 0.02 0.30 0.20 0.07 5 1 -0.34 0.31 0.02 -0.23 -0.01 -0.02 -0.30 0.19 0.07 6 1 -0.13 0.05 0.12 -0.05 0.15 -0.02 0.19 -0.09 0.30 7 6 0.15 -0.14 -0.02 0.22 0.03 -0.01 -0.07 0.05 -0.02 8 1 0.20 -0.06 0.10 0.09 -0.19 -0.07 -0.06 -0.01 0.26 9 6 0.11 -0.05 0.03 0.00 0.37 0.01 -0.03 -0.03 -0.01 10 1 -0.05 -0.06 0.26 -0.06 0.36 -0.12 0.08 -0.07 0.36 11 6 -0.15 -0.14 -0.02 0.22 -0.03 0.01 0.07 0.05 -0.02 12 1 -0.20 -0.06 0.10 0.09 0.19 0.07 0.06 -0.01 0.26 13 6 -0.11 -0.05 0.03 0.00 -0.37 -0.01 0.03 -0.03 -0.01 14 1 0.05 -0.06 0.26 -0.06 -0.36 0.12 -0.08 -0.07 0.36 7 8 9 A A A Frequencies -- 794.8301 824.7064 897.5615 Red. masses -- 1.4089 1.2477 3.1155 Frc consts -- 0.5244 0.5000 1.4788 IR Inten -- 38.0149 1.2255 2.3329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.06 0.02 0.00 0.06 -0.13 -0.09 -0.06 2 6 0.03 -0.01 0.06 0.02 0.00 -0.06 0.13 -0.09 -0.06 3 1 0.01 0.09 -0.11 0.14 0.01 -0.14 -0.26 -0.27 0.34 4 1 -0.11 -0.26 -0.01 -0.22 -0.01 -0.02 0.09 0.23 0.06 5 1 0.11 -0.26 -0.01 -0.22 0.01 0.02 -0.09 0.23 0.06 6 1 -0.02 0.09 -0.11 0.14 -0.01 0.14 0.26 -0.27 0.34 7 6 0.05 -0.03 -0.05 -0.01 -0.01 0.06 0.15 -0.09 0.00 8 1 0.10 -0.10 0.54 -0.02 0.02 -0.16 0.11 -0.09 -0.19 9 6 0.00 0.06 -0.06 0.00 -0.02 0.05 -0.01 0.18 0.05 10 1 -0.01 0.02 0.27 -0.07 0.05 -0.60 -0.04 0.17 -0.05 11 6 -0.05 -0.03 -0.05 -0.01 0.01 -0.06 -0.15 -0.09 0.00 12 1 -0.10 -0.10 0.54 -0.02 -0.02 0.16 -0.11 -0.09 -0.19 13 6 0.00 0.06 -0.06 0.00 0.02 -0.05 0.01 0.18 0.05 14 1 0.01 0.02 0.27 -0.07 -0.05 0.60 0.04 0.17 -0.06 10 11 12 A A A Frequencies -- 949.3517 952.6654 977.6167 Red. masses -- 1.3629 1.6762 2.3246 Frc consts -- 0.7237 0.8963 1.3090 IR Inten -- 0.9296 1.0139 6.0693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.07 -0.06 -0.06 -0.13 -0.13 0.01 2 6 0.00 0.00 0.01 -0.07 0.06 0.06 -0.13 0.13 -0.01 3 1 -0.03 0.09 -0.04 -0.19 -0.09 0.19 -0.12 -0.25 0.17 4 1 0.04 -0.17 0.00 0.21 0.00 0.03 0.00 0.00 0.04 5 1 -0.04 -0.17 0.00 0.21 0.00 -0.03 0.00 0.00 -0.04 6 1 0.03 0.09 -0.04 -0.19 0.09 -0.19 -0.12 0.25 -0.17 7 6 0.02 -0.01 0.08 0.03 -0.02 0.12 0.03 0.01 -0.10 8 1 -0.03 0.06 -0.43 -0.02 0.07 -0.57 0.13 0.05 0.39 9 6 -0.01 0.02 -0.09 0.03 -0.03 0.00 0.07 -0.08 0.06 10 1 0.03 -0.04 0.50 0.12 -0.04 0.04 0.26 -0.05 -0.29 11 6 -0.02 -0.01 0.08 0.03 0.02 -0.12 0.03 -0.01 0.10 12 1 0.03 0.06 -0.43 -0.02 -0.07 0.57 0.13 -0.05 -0.39 13 6 0.01 0.02 -0.09 0.03 0.03 0.00 0.07 0.08 -0.06 14 1 -0.03 -0.04 0.50 0.12 0.04 -0.03 0.26 0.05 0.30 13 14 15 A A A Frequencies -- 1034.1338 1045.0872 1076.0431 Red. masses -- 2.1963 1.7760 2.4813 Frc consts -- 1.3839 1.1429 1.6927 IR Inten -- 1.4590 13.8318 1.8327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.16 -0.13 0.03 0.01 0.06 -0.04 -0.01 2 6 -0.04 0.06 -0.16 0.13 0.03 0.01 0.06 0.04 0.01 3 1 0.22 -0.15 -0.16 -0.34 0.37 0.05 0.10 -0.08 -0.01 4 1 -0.39 -0.09 0.01 -0.10 0.08 0.01 0.15 -0.05 0.02 5 1 -0.40 0.09 -0.01 0.10 0.08 0.01 0.15 0.05 -0.02 6 1 0.22 0.14 0.16 0.34 0.37 0.05 0.09 0.08 0.01 7 6 0.01 0.00 0.05 0.05 0.02 -0.01 -0.12 0.18 0.04 8 1 0.04 0.11 -0.08 0.22 0.35 0.02 -0.08 0.23 0.01 9 6 0.02 -0.03 -0.13 0.06 -0.11 -0.01 0.00 0.11 0.02 10 1 0.21 -0.08 0.34 0.11 -0.08 -0.03 0.56 0.10 -0.08 11 6 0.01 -0.01 -0.05 -0.05 0.02 -0.01 -0.12 -0.18 -0.04 12 1 0.05 -0.11 0.08 -0.22 0.35 0.02 -0.08 -0.23 -0.01 13 6 0.02 0.03 0.13 -0.06 -0.11 -0.01 0.00 -0.11 -0.02 14 1 0.21 0.08 -0.34 -0.10 -0.08 -0.03 0.56 -0.10 0.08 16 17 18 A A A Frequencies -- 1132.1111 1146.8901 1173.9727 Red. masses -- 1.1555 1.1387 1.2087 Frc consts -- 0.8726 0.8825 0.9815 IR Inten -- 5.2882 2.0234 0.1167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.00 -0.04 0.06 -0.04 0.07 0.00 2 6 0.02 0.00 0.05 0.00 0.04 -0.06 -0.04 -0.07 0.00 3 1 0.21 -0.29 -0.02 -0.24 0.44 -0.04 -0.14 0.22 0.01 4 1 -0.34 0.48 0.01 0.11 -0.45 0.03 -0.05 -0.03 -0.01 5 1 0.34 0.48 0.01 0.11 0.45 -0.03 -0.05 0.03 0.01 6 1 -0.21 -0.29 -0.02 -0.24 -0.44 0.04 -0.14 -0.22 -0.01 7 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.03 0.01 8 1 0.05 0.08 0.02 -0.05 -0.13 -0.01 0.28 0.57 0.03 9 6 0.00 -0.02 -0.06 -0.01 0.00 0.02 0.04 -0.01 0.00 10 1 0.04 -0.03 0.11 0.09 0.00 -0.01 -0.09 0.01 0.00 11 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.03 -0.01 12 1 -0.05 0.08 0.02 -0.05 0.13 0.01 0.28 -0.57 -0.03 13 6 0.00 -0.02 -0.06 -0.01 0.00 -0.02 0.04 0.01 0.00 14 1 -0.04 -0.03 0.11 0.09 0.00 0.01 -0.09 -0.01 0.00 19 20 21 A A A Frequencies -- 1202.5704 1210.6136 1262.4375 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1104 3.3869 16.8714 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.06 0.03 -0.02 2 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.06 0.03 -0.02 3 1 0.05 -0.14 0.04 -0.21 0.30 0.02 -0.20 -0.10 0.43 4 1 0.03 -0.10 -0.01 -0.28 0.39 -0.05 -0.43 -0.21 -0.16 5 1 -0.03 -0.10 -0.01 -0.28 -0.39 0.05 0.43 -0.21 -0.16 6 1 -0.05 -0.14 0.04 -0.21 -0.30 -0.02 0.20 -0.10 0.44 7 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 8 1 0.16 0.33 0.03 -0.06 -0.14 -0.01 -0.01 -0.02 0.00 9 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 10 1 -0.57 0.01 0.05 0.32 -0.02 -0.02 0.04 -0.01 0.00 11 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 12 1 -0.16 0.33 0.03 -0.06 0.14 0.01 0.01 -0.02 0.00 13 6 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 14 1 0.57 0.01 0.05 0.32 0.03 0.02 -0.04 -0.01 0.00 22 23 24 A A A Frequencies -- 1266.2689 1301.5506 1311.5154 Red. masses -- 1.1003 2.5151 1.2957 Frc consts -- 1.0394 2.5103 1.3131 IR Inten -- 35.8693 11.1634 0.8723 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.10 0.23 0.00 0.01 -0.04 0.01 2 6 0.05 -0.03 0.02 -0.10 -0.23 0.00 -0.01 -0.04 0.01 3 1 -0.16 -0.19 0.44 0.19 -0.17 -0.08 -0.14 0.21 -0.01 4 1 -0.36 -0.30 -0.14 0.21 -0.27 0.03 -0.11 0.18 -0.01 5 1 -0.36 0.30 0.14 0.21 0.27 -0.03 0.11 0.18 -0.01 6 1 -0.16 0.19 -0.44 0.19 0.17 0.08 0.14 0.21 -0.01 7 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 0.06 0.01 8 1 -0.02 -0.03 0.00 -0.12 -0.24 -0.03 -0.20 -0.41 -0.03 9 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.08 -0.02 -0.01 10 1 0.00 0.00 0.00 0.41 -0.05 -0.06 -0.40 0.00 0.05 11 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.06 0.01 12 1 -0.02 0.03 0.00 -0.12 0.24 0.03 0.21 -0.41 -0.03 13 6 0.00 0.00 0.00 0.04 0.07 0.00 -0.08 -0.02 -0.01 14 1 0.00 0.00 0.00 0.41 0.06 0.06 0.40 0.00 0.05 25 26 27 A A A Frequencies -- 1353.3507 1376.3001 1755.3039 Red. masses -- 1.9355 2.4278 9.2172 Frc consts -- 2.0887 2.7095 16.7322 IR Inten -- 16.7976 1.5749 4.7996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.11 0.00 -0.04 0.00 0.01 0.04 0.00 -0.01 2 6 0.14 0.11 0.00 -0.04 0.00 -0.01 0.04 0.00 0.01 3 1 0.20 -0.45 0.09 -0.08 0.10 0.00 0.10 -0.14 -0.06 4 1 0.14 -0.31 0.01 -0.06 0.07 -0.01 0.06 -0.05 0.04 5 1 -0.14 -0.31 0.01 -0.06 -0.07 0.01 0.06 0.06 -0.04 6 1 -0.20 -0.45 0.09 -0.08 -0.10 0.00 0.10 0.14 0.06 7 6 0.02 0.04 0.00 -0.02 0.20 0.02 0.31 0.30 0.00 8 1 -0.13 -0.26 -0.02 -0.23 -0.29 -0.02 0.22 0.04 -0.02 9 6 0.08 -0.06 -0.01 0.14 -0.04 -0.02 -0.38 -0.18 0.02 10 1 -0.04 -0.03 -0.01 -0.52 0.01 0.06 0.00 -0.18 -0.03 11 6 -0.02 0.04 0.00 -0.02 -0.20 -0.02 0.32 -0.31 0.00 12 1 0.13 -0.26 -0.02 -0.23 0.29 0.02 0.23 -0.04 0.02 13 6 -0.08 -0.06 -0.01 0.14 0.04 0.02 -0.39 0.18 -0.02 14 1 0.04 -0.03 -0.01 -0.52 -0.01 -0.06 0.00 0.18 0.03 28 29 30 A A A Frequencies -- 1776.8250 2657.4443 2675.9331 Red. masses -- 9.0377 1.0775 1.0881 Frc consts -- 16.8111 4.4833 4.5905 IR Inten -- 3.3333 1.7213 79.0357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.02 -0.01 -0.05 -0.02 -0.01 -0.06 2 6 0.05 0.00 0.00 -0.02 0.01 0.05 0.02 -0.01 -0.06 3 1 -0.08 0.09 0.07 0.32 0.21 0.20 0.35 0.23 0.22 4 1 -0.05 0.05 -0.03 -0.15 -0.07 0.53 -0.15 -0.07 0.50 5 1 0.05 0.05 -0.03 -0.16 0.06 -0.53 0.15 -0.07 0.50 6 1 0.08 0.09 0.07 0.32 -0.21 -0.20 -0.35 0.23 0.22 7 6 -0.36 -0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.39 0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 0.20 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 11 6 0.36 -0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.39 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.19 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 31 32 33 A A A Frequencies -- 2737.1729 2738.2047 2748.4096 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6441 4.6201 4.7586 IR Inten -- 16.2943 54.9418 81.0933 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 3 1 -0.37 -0.24 -0.27 0.40 0.26 0.29 -0.04 -0.03 -0.03 4 1 -0.11 -0.04 0.46 0.10 0.04 -0.42 0.00 0.00 0.02 5 1 0.11 -0.04 0.46 0.10 -0.04 0.42 0.00 0.00 0.02 6 1 0.37 -0.24 -0.27 0.39 -0.25 -0.28 0.04 -0.03 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 8 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.36 0.18 0.05 9 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 10 1 0.00 0.06 0.01 0.00 -0.08 -0.01 -0.02 -0.56 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 12 1 0.00 0.00 0.00 0.03 0.01 0.00 0.37 0.18 0.05 13 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 14 1 0.00 0.06 0.01 0.00 0.08 0.01 0.02 -0.57 -0.06 34 35 36 A A A Frequencies -- 2751.9582 2760.0292 2769.2433 Red. masses -- 1.0689 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8857 IR Inten -- 69.8013 92.1508 68.4873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.02 0.03 -0.02 -0.02 -0.02 -0.04 -0.03 -0.03 4 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.03 5 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 -0.03 6 1 0.04 -0.02 -0.03 0.03 -0.02 -0.02 -0.04 0.03 0.03 7 6 -0.03 0.00 0.00 -0.04 0.02 0.01 -0.05 0.02 0.01 8 1 0.31 -0.15 -0.05 0.51 -0.25 -0.08 0.55 -0.27 -0.08 9 6 -0.01 -0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 10 1 0.02 0.61 0.06 -0.02 -0.40 -0.04 -0.01 -0.34 -0.04 11 6 -0.02 0.00 0.00 0.04 0.02 0.01 -0.05 -0.02 -0.01 12 1 0.31 0.15 0.05 -0.51 -0.25 -0.08 0.54 0.27 0.08 13 6 -0.01 0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 14 1 0.03 -0.60 -0.06 0.02 -0.40 -0.04 -0.01 0.34 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.05197 360.28849 681.93840 X 1.00000 0.00133 -0.00002 Y -0.00133 1.00000 0.00137 Z 0.00002 -0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24395 0.24040 0.12701 Rotational constants (GHZ): 5.08303 5.00916 2.64649 Zero-point vibrational energy 300517.8 (Joules/Mol) 71.82549 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.44 385.97 629.85 710.57 792.02 (Kelvin) 1023.87 1143.58 1186.57 1291.39 1365.90 1370.67 1406.57 1487.89 1503.65 1548.18 1628.85 1650.12 1689.08 1730.23 1741.80 1816.36 1821.88 1872.64 1886.98 1947.17 1980.19 2525.49 2556.45 3823.46 3850.07 3938.18 3939.66 3954.34 3959.45 3971.06 3984.32 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085831 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116877 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.200 20.283 73.565 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.540 Vibration 1 0.609 1.932 3.092 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331735D-39 -39.479208 -90.904237 Total V=0 0.147630D+14 13.169176 30.323147 Vib (Bot) 0.111430D-51 -51.952998 -119.626200 Vib (Bot) 1 0.169504D+01 0.229181 0.527708 Vib (Bot) 2 0.721064D+00 -0.142026 -0.327028 Vib (Bot) 3 0.395592D+00 -0.402752 -0.927371 Vib (Bot) 4 0.334589D+00 -0.475489 -1.094854 Vib (Bot) 5 0.284951D+00 -0.545230 -1.255438 Vib (V=0) 0.495890D+01 0.695386 1.601185 Vib (V=0) 1 0.226725D+01 0.355499 0.818568 Vib (V=0) 2 0.137746D+01 0.139078 0.320240 Vib (V=0) 3 0.113757D+01 0.055977 0.128893 Vib (V=0) 4 0.110162D+01 0.042033 0.096784 Vib (V=0) 5 0.107550D+01 0.031609 0.072783 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105728D+06 5.024190 11.568625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026672 -0.000028798 -0.000049388 2 6 0.000078995 -0.000017941 0.000070628 3 1 -0.000026375 0.000008000 0.000048887 4 1 0.000010624 -0.000029035 0.000027703 5 1 -0.000006441 0.000024773 -0.000027305 6 1 -0.000043901 0.000019688 -0.000009696 7 6 0.000051650 -0.000129357 0.000063234 8 1 0.000008891 0.000005526 -0.000044661 9 6 -0.000061800 0.000119618 -0.000065638 10 1 0.000004409 -0.000024807 0.000027780 11 6 -0.000029821 -0.000021134 0.000025507 12 1 0.000011552 0.000001897 -0.000010501 13 6 -0.000001326 0.000086080 -0.000092273 14 1 0.000030214 -0.000014509 0.000035725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129357 RMS 0.000047338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092318 RMS 0.000021557 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00097 0.00605 0.00997 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03563 Eigenvalues --- 0.03942 0.07336 0.07925 0.07927 0.09531 Eigenvalues --- 0.10345 0.10563 0.10712 0.10908 0.14474 Eigenvalues --- 0.14635 0.15895 0.24752 0.25231 0.25331 Eigenvalues --- 0.25403 0.26480 0.27525 0.27749 0.28136 Eigenvalues --- 0.34101 0.37319 0.39316 0.42059 0.67516 Eigenvalues --- 0.72982 Angle between quadratic step and forces= 67.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051981 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91144 -0.00005 0.00000 -0.00011 -0.00011 2.91133 R2 2.09225 0.00005 0.00000 0.00024 0.00024 2.09249 R3 2.10165 -0.00004 0.00000 -0.00017 -0.00017 2.10148 R4 2.83800 0.00001 0.00000 0.00001 0.00001 2.83801 R5 2.10164 -0.00004 0.00000 -0.00017 -0.00017 2.10148 R6 2.09226 0.00005 0.00000 0.00023 0.00023 2.09249 R7 2.83804 0.00001 0.00000 -0.00003 -0.00003 2.83801 R8 2.05443 0.00002 0.00000 0.00005 0.00005 2.05447 R9 2.53641 0.00009 0.00000 0.00013 0.00013 2.53654 R10 2.76795 -0.00003 0.00000 -0.00005 -0.00005 2.76790 R11 2.05391 -0.00001 0.00000 -0.00003 -0.00003 2.05388 R12 2.05443 0.00001 0.00000 0.00004 0.00004 2.05447 R13 2.53661 -0.00004 0.00000 -0.00006 -0.00006 2.53654 R14 2.05392 -0.00002 0.00000 -0.00003 -0.00003 2.05388 A1 1.90983 -0.00001 0.00000 -0.00019 -0.00019 1.90965 A2 1.91226 -0.00001 0.00000 -0.00002 -0.00002 1.91224 A3 1.97850 -0.00001 0.00000 0.00012 0.00012 1.97862 A4 1.84833 0.00000 0.00000 -0.00001 -0.00001 1.84832 A5 1.92575 0.00002 0.00000 0.00002 0.00002 1.92577 A6 1.88447 0.00001 0.00000 0.00008 0.00008 1.88455 A7 1.91220 0.00000 0.00000 0.00004 0.00004 1.91224 A8 1.90987 -0.00002 0.00000 -0.00022 -0.00022 1.90965 A9 1.97853 0.00000 0.00000 0.00009 0.00009 1.97862 A10 1.84833 0.00000 0.00000 -0.00001 -0.00001 1.84832 A11 1.88442 0.00001 0.00000 0.00013 0.00013 1.88455 A12 1.92579 0.00001 0.00000 -0.00002 -0.00002 1.92577 A13 2.13621 0.00002 0.00000 0.00010 0.00010 2.13631 A14 2.04196 -0.00001 0.00000 -0.00009 -0.00009 2.04187 A15 2.10501 -0.00002 0.00000 -0.00001 -0.00001 2.10500 A16 2.12753 0.00000 0.00000 0.00015 0.00015 2.12768 A17 2.01884 0.00000 0.00000 -0.00002 -0.00002 2.01882 A18 2.13634 0.00000 0.00000 -0.00009 -0.00009 2.13625 A19 2.04193 -0.00001 0.00000 -0.00006 -0.00006 2.04187 A20 2.10505 -0.00001 0.00000 -0.00005 -0.00005 2.10500 A21 2.13620 0.00001 0.00000 0.00011 0.00011 2.13631 A22 2.12759 0.00003 0.00000 0.00009 0.00009 2.12768 A23 2.01883 -0.00001 0.00000 -0.00001 -0.00001 2.01882 A24 2.13636 -0.00002 0.00000 -0.00011 -0.00011 2.13625 D1 -0.62214 0.00000 0.00000 0.00106 0.00106 -0.62108 D2 1.39718 -0.00001 0.00000 0.00095 0.00095 1.39813 D3 -2.72825 -0.00001 0.00000 0.00081 0.00081 -2.72744 D4 -2.64148 0.00001 0.00000 0.00119 0.00119 -2.64029 D5 -0.62216 0.00000 0.00000 0.00108 0.00108 -0.62108 D6 1.53559 0.00000 0.00000 0.00094 0.00094 1.53653 D7 1.53551 0.00001 0.00000 0.00103 0.00103 1.53653 D8 -2.72835 0.00000 0.00000 0.00091 0.00091 -2.72744 D9 -0.57061 0.00000 0.00000 0.00078 0.00078 -0.56983 D10 0.41018 -0.00002 0.00000 -0.00147 -0.00147 0.40870 D11 -2.76395 0.00001 0.00000 -0.00016 -0.00016 -2.76410 D12 2.55909 -0.00002 0.00000 -0.00162 -0.00162 2.55746 D13 -0.61504 0.00000 0.00000 -0.00030 -0.00030 -0.61534 D14 -1.71166 -0.00001 0.00000 -0.00158 -0.00158 -1.71324 D15 1.39740 0.00002 0.00000 -0.00027 -0.00027 1.39714 D16 0.40845 0.00002 0.00000 0.00025 0.00025 0.40870 D17 -2.76302 -0.00001 0.00000 -0.00109 -0.00109 -2.76410 D18 -1.71330 0.00002 0.00000 0.00006 0.00006 -1.71324 D19 1.39842 -0.00001 0.00000 -0.00128 -0.00128 1.39714 D20 2.55746 0.00001 0.00000 0.00001 0.00001 2.55746 D21 -0.61401 -0.00002 0.00000 -0.00133 -0.00133 -0.61534 D22 3.11715 0.00000 0.00000 -0.00029 -0.00029 3.11686 D23 0.01028 -0.00003 0.00000 -0.00170 -0.00170 0.00858 D24 -0.02846 0.00003 0.00000 0.00114 0.00114 -0.02732 D25 -3.13533 0.00000 0.00000 -0.00027 -0.00027 -3.13560 D26 -0.19190 0.00002 0.00000 0.00104 0.00104 -0.19086 D27 2.95185 0.00002 0.00000 0.00134 0.00134 2.95318 D28 2.95350 -0.00001 0.00000 -0.00032 -0.00032 2.95318 D29 -0.18594 -0.00001 0.00000 -0.00002 -0.00002 -0.18596 D30 -0.02666 -0.00001 0.00000 -0.00066 -0.00066 -0.02732 D31 -3.13637 0.00002 0.00000 0.00077 0.00077 -3.13560 D32 3.11720 -0.00001 0.00000 -0.00034 -0.00034 3.11686 D33 0.00749 0.00002 0.00000 0.00109 0.00109 0.00858 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001702 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-1.949137D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1072 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.1121 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5018 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1121 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1072 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5018 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3422 -DE/DX = 0.0001 ! ! R10 R(7,11) 1.4647 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0872 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3423 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4254 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5642 -DE/DX = 0.0 ! ! A3 A(2,1,9) 113.3596 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.9018 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.3375 -DE/DX = 0.0 ! ! A6 A(4,1,9) 107.9721 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.5609 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4274 -DE/DX = 0.0 ! ! A9 A(1,2,13) 113.3613 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.9016 -DE/DX = 0.0 ! ! A11 A(5,2,13) 107.9693 -DE/DX = 0.0 ! ! A12 A(6,2,13) 110.3398 -DE/DX = 0.0 ! ! A13 A(8,7,9) 122.3959 -DE/DX = 0.0 ! ! A14 A(8,7,11) 116.9957 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.608 -DE/DX = 0.0 ! ! A16 A(1,9,7) 121.8984 -DE/DX = 0.0 ! ! A17 A(1,9,10) 115.6709 -DE/DX = 0.0 ! ! A18 A(7,9,10) 122.4032 -DE/DX = 0.0 ! ! A19 A(7,11,12) 116.9942 -DE/DX = 0.0 ! ! A20 A(7,11,13) 120.6102 -DE/DX = 0.0 ! ! A21 A(12,11,13) 122.3955 -DE/DX = 0.0 ! ! A22 A(2,13,11) 121.9018 -DE/DX = 0.0 ! ! A23 A(2,13,14) 115.6707 -DE/DX = 0.0 ! ! A24 A(11,13,14) 122.4043 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -35.6461 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 80.0527 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -156.3175 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -151.3458 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -35.647 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 87.9828 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 87.9781 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -156.3232 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) -32.6933 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) 23.5013 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -158.3624 -DE/DX = 0.0 ! ! D12 D(3,1,9,7) 146.6248 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) -35.239 -DE/DX = 0.0 ! ! D14 D(4,1,9,7) -98.0708 -DE/DX = 0.0 ! ! D15 D(4,1,9,10) 80.0654 -DE/DX = 0.0 ! ! D16 D(1,2,13,11) 23.4024 -DE/DX = 0.0 ! ! D17 D(1,2,13,14) -158.3091 -DE/DX = 0.0 ! ! D18 D(5,2,13,11) -98.1647 -DE/DX = 0.0 ! ! D19 D(5,2,13,14) 80.1237 -DE/DX = 0.0 ! ! D20 D(6,2,13,11) 146.5314 -DE/DX = 0.0 ! ! D21 D(6,2,13,14) -35.1801 -DE/DX = 0.0 ! ! D22 D(8,7,9,1) 178.5994 -DE/DX = 0.0 ! ! D23 D(8,7,9,10) 0.5891 -DE/DX = 0.0 ! ! D24 D(11,7,9,1) -1.6306 -DE/DX = 0.0 ! ! D25 D(11,7,9,10) -179.641 -DE/DX = 0.0 ! ! D26 D(8,7,11,12) -10.9949 -DE/DX = 0.0 ! ! D27 D(8,7,11,13) 169.1283 -DE/DX = 0.0 ! ! D28 D(9,7,11,12) 169.2231 -DE/DX = 0.0 ! ! D29 D(9,7,11,13) -10.6537 -DE/DX = 0.0 ! ! D30 D(7,11,13,2) -1.5277 -DE/DX = 0.0 ! ! D31 D(7,11,13,14) -179.7006 -DE/DX = 0.0 ! ! D32 D(12,11,13,2) 178.6023 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) 0.4294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H8|ST4215|17-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.6739183535,-0.1823028488,-1.1474213228|C,0.079 5628947,-1.6013646355,-1.2290558497|H,0.4312469095,0.2624836726,-0.162 9888244|H,0.1863431097,0.4698216325,-1.9049641771|H,0.1387012293,-2.08 78312903,-0.2307002777|H,-0.9988401536,-1.5355865794,-1.4710498487|C,2 .7887376589,-1.104319907,-2.0773000241|H,3.8573787312,-1.0725243871,-2 .2745367016|C,2.1559677706,-0.142763914,-1.386975838|H,2.6735088094,0. 7280793474,-0.9931472994|C,2.0507225125,-2.2578317516,-2.5971050998|H, 2.5752694011,-2.9054480523,-3.2952133345|C,0.7834446082,-2.4858408057, -2.2178585866|H,0.2104718649,-3.3348792107,-2.5813956456||Version=EM64 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1828. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 11:10:44 2017.