Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5644. 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 13-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX 2_REACT1_OPT_PM6_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20593 0.74614 -0.16901 C -1.20593 -0.74955 0.2 C 0.11723 -1.42065 -0.03328 C 1.26752 -0.72964 -0.0648 C 1.26752 0.72623 0.09579 C 0.11723 1.41724 0.06427 H -1.46607 0.86454 -1.24372 H -1.45856 -0.86454 1.24372 H 0.08395 -2.50139 -0.14403 H 2.23186 -1.20998 -0.21049 H 2.23185 1.20657 0.24148 H 0.08395 2.49797 0.17502 H -2.00521 -1.26806 -0.3643 H -2.00521 1.26465 0.39529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5405 estimate D2E/DX2 ! ! R2 R(1,6) 1.5018 estimate D2E/DX2 ! ! R3 R(1,7) 1.1121 estimate D2E/DX2 ! ! R4 R(1,14) 1.1073 estimate D2E/DX2 ! ! R5 R(2,3) 1.5018 estimate D2E/DX2 ! ! R6 R(2,8) 1.08 estimate D2E/DX2 ! ! R7 R(2,13) 1.1073 estimate D2E/DX2 ! ! R8 R(3,4) 1.3423 estimate D2E/DX2 ! ! R9 R(3,9) 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.4647 estimate D2E/DX2 ! ! R11 R(4,10) 1.0872 estimate D2E/DX2 ! ! R12 R(5,6) 1.3423 estimate D2E/DX2 ! ! R13 R(5,11) 1.0872 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3678 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.5641 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.424 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.9766 estimate D2E/DX2 ! ! A5 A(6,1,14) 110.337 estimate D2E/DX2 ! ! A6 A(7,1,14) 105.8896 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3678 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.5641 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.424 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.9766 estimate D2E/DX2 ! ! A11 A(3,2,13) 110.3371 estimate D2E/DX2 ! ! A12 A(8,2,13) 105.8897 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.9124 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.6683 estimate D2E/DX2 ! ! A15 A(4,3,9) 122.3941 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.6063 estimate D2E/DX2 ! ! A17 A(3,4,10) 122.4015 estimate D2E/DX2 ! ! A18 A(5,4,10) 116.9921 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6063 estimate D2E/DX2 ! ! A20 A(4,5,11) 116.9921 estimate D2E/DX2 ! ! A21 A(6,5,11) 122.4015 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9124 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.6683 estimate D2E/DX2 ! ! A24 A(5,6,12) 122.3942 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -32.626 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 88.0614 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -156.2543 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 88.0614 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -151.2512 estimate D2E/DX2 ! ! D6 D(7,1,2,13) -35.5669 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -156.2543 estimate D2E/DX2 ! ! D8 D(14,1,2,8) -35.567 estimate D2E/DX2 ! ! D9 D(14,1,2,13) 80.1173 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 23.4046 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -158.3766 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -98.1761 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 80.0427 estimate D2E/DX2 ! ! D14 D(14,1,6,5) 146.5317 estimate D2E/DX2 ! ! D15 D(14,1,6,12) -35.2495 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 23.4046 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -158.3767 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -98.176 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 80.0428 estimate D2E/DX2 ! ! D20 D(13,2,3,4) 146.5317 estimate D2E/DX2 ! ! D21 D(13,2,3,9) -35.2495 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -1.5714 estimate D2E/DX2 ! ! D23 D(2,3,4,10) 178.5759 estimate D2E/DX2 ! ! D24 D(9,3,4,5) -179.6701 estimate D2E/DX2 ! ! D25 D(9,3,4,10) 0.4773 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -10.6378 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 169.2226 estimate D2E/DX2 ! ! D28 D(10,4,5,6) 169.2226 estimate D2E/DX2 ! ! D29 D(10,4,5,11) -10.917 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -1.5714 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -179.6701 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 178.5759 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.4772 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 -1.205928 0.746138 -0.169015 2 6 0 -1.205927 -0.749554 0.200003 3 6 0 0.117235 -1.420651 -0.033280 4 6 0 1.267521 -0.729639 -0.064800 5 6 0 1.267520 0.726227 0.095788 6 6 0 0.117233 1.417238 0.064268 7 1 0 -1.466068 0.864540 -1.243724 8 1 0 -1.458565 -0.864542 1.243724 9 1 0 0.083953 -2.501385 -0.144032 10 1 0 2.231857 -1.209983 -0.210493 11 1 0 2.231855 1.206573 0.241481 12 1 0 0.083949 2.497971 0.175020 13 1 0 -2.005210 -1.268064 -0.364297 14 1 0 -2.005212 1.264647 0.395285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540542 0.000000 3 C 2.542470 1.501848 0.000000 4 C 2.882139 2.487661 1.342255 0.000000 5 C 2.487661 2.882139 2.439037 1.464696 0.000000 6 C 1.501848 2.542471 2.839565 2.439037 1.342256 7 H 1.112066 2.181128 3.032180 3.376947 3.047281 8 H 2.157300 1.080000 2.103126 3.026875 3.358547 9 H 3.494398 2.202512 1.086904 2.132181 3.446132 10 H 3.955564 3.492686 2.132466 1.087153 2.184643 11 H 3.492686 3.955565 3.383699 2.184643 1.087153 12 H 2.202512 3.494398 3.924296 3.446132 2.132181 13 H 2.175775 1.107312 2.153514 3.330219 3.860004 14 H 1.107313 2.175775 3.449532 3.860004 3.330220 6 7 8 9 10 6 C 0.000000 7 H 2.126772 0.000000 8 H 3.013432 3.029385 0.000000 9 H 3.924296 3.865402 2.642816 0.000000 10 H 3.383699 4.364156 3.981618 2.507115 0.000000 11 H 2.132466 3.999681 4.348931 4.302448 2.458460 12 H 1.086903 2.661481 3.850710 5.009526 4.302447 13 H 3.449533 2.368980 1.745675 2.436020 4.240254 14 H 2.153515 1.771190 2.356293 4.340330 4.944037 11 12 13 14 11 H 0.000000 12 H 2.507115 0.000000 13 H 4.944037 4.340330 0.000000 14 H 4.240254 2.436020 2.644161 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 1.207149 0.740178 0.183051 2 6 0 1.197495 -0.755267 -0.186838 3 6 0 -0.129577 -1.418272 0.047362 4 6 0 -1.275518 -0.720149 0.080423 5 6 0 -1.266634 0.735783 -0.079317 6 6 0 -0.112047 1.419619 -0.048532 7 1 0 1.469078 0.856330 1.257571 8 1 0 1.448386 -0.871207 -1.230875 9 1 0 -0.102899 -2.499257 0.157451 10 1 0 -2.242675 -1.194581 0.226790 11 1 0 -2.228110 1.222194 -0.223776 12 1 0 -0.072161 2.500190 -0.158687 13 1 0 1.994098 -1.279063 0.376368 14 1 0 2.009081 1.254046 -0.381737 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0878848 5.0134917 2.6466632 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.281180467590 1.398734039261 0.345916420490 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 2.262938057740 -1.427248541405 -0.353073301267 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 C3 Shell 3 SP 6 bf 9 - 12 -0.244865902459 -2.680145995209 0.089501565238 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 C4 Shell 4 SP 6 bf 13 - 16 -2.410380096374 -1.360884663694 0.151976838279 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 C5 Shell 5 SP 6 bf 17 - 20 -2.393591383024 1.390428546515 -0.149886939632 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 C6 Shell 6 SP 6 bf 21 - 24 -0.211738619735 2.682691217558 -0.091711917697 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.776155124471 1.618228304999 2.376464906457 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 H8 Shell 8 S 6 bf 26 - 26 2.737052009150 -1.646343092687 -2.326016171737 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.194450405468 -4.722911359837 0.297539938557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -4.238040947071 -2.257431462974 0.428570062005 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 H11 Shell 11 S 6 bf 29 - 29 -4.210518443840 2.309611699277 -0.422875073434 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.136365105617 4.724673553606 -0.299874717832 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.768299904115 -2.417078814186 0.711233384569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.796612721832 2.369803553637 -0.721378321053 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 132.9840231073 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) = 0.315384744254E-01 A.U. after 14 cycles NFock= 13 Conv=0.13D-08 -V/T= 1.0016 ********************************************************************** 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 -- -1.07710 -0.95327 -0.94779 -0.79850 -0.75884 Alpha occ. eigenvalues -- -0.63277 -0.60876 -0.55738 -0.53204 -0.51238 Alpha occ. eigenvalues -- -0.48687 -0.46668 -0.42968 -0.41396 -0.41230 Alpha occ. eigenvalues -- -0.32443 Alpha virt. eigenvalues -- 0.02119 0.07983 0.14623 0.15458 0.16968 Alpha virt. eigenvalues -- 0.18052 0.20230 0.21073 0.21242 0.22123 Alpha virt. eigenvalues -- 0.22567 0.23021 0.23300 0.23785 0.24137 Alpha virt. eigenvalues -- 0.24311 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07710 -0.95327 -0.94779 -0.79850 -0.75884 1 1 C 1S 0.37326 -0.32688 -0.30778 0.36674 -0.14662 2 1PX -0.08259 -0.09378 0.06512 0.03335 -0.18434 3 1PY -0.05649 0.10069 -0.12359 0.18864 0.15687 4 1PZ -0.02470 0.01540 0.00251 0.05753 -0.00508 5 2 C 1S 0.38212 -0.42964 0.14618 -0.35620 -0.13342 6 1PX -0.08206 -0.06365 -0.09672 -0.03792 -0.18666 7 1PY 0.05382 -0.03981 -0.15258 0.18823 -0.16313 8 1PZ 0.02110 -0.00884 -0.00464 0.06357 0.00739 9 3 C 1S 0.36563 -0.01593 0.47181 0.04177 0.36485 10 1PX -0.00112 -0.22114 -0.07845 -0.30523 0.02214 11 1PY 0.12092 0.03098 0.00958 0.01199 -0.14846 12 1PZ -0.01221 0.01827 -0.00417 0.05112 0.01014 13 4 C 1S 0.34475 0.35609 0.34321 0.27349 -0.21665 14 1PX 0.12206 -0.03663 0.10188 0.00211 0.23623 15 1PY 0.04251 0.10487 -0.16467 -0.17999 -0.24000 16 1PZ -0.01280 -0.00806 0.00047 0.03005 0.00924 17 5 C 1S 0.34282 0.45814 -0.18121 -0.28730 -0.20584 18 1PX 0.12024 0.00590 -0.11390 0.00761 0.23772 19 1PY -0.04538 -0.03510 -0.19183 -0.17120 0.24362 20 1PZ 0.01227 0.00796 0.00380 0.02956 -0.01067 21 6 C 1S 0.35962 0.16979 -0.44828 -0.02515 0.36228 22 1PX -0.00447 -0.22911 -0.01448 0.31323 0.01096 23 1PY -0.12055 -0.03014 -0.00125 0.01073 0.14696 24 1PZ 0.01116 -0.01297 -0.01061 0.04999 -0.01126 25 7 H 1S 0.14662 -0.14506 -0.13493 0.20969 -0.08480 26 8 H 1S 0.15766 -0.19941 0.06601 -0.21399 -0.08146 27 9 H 1S 0.11541 -0.02449 0.21195 0.00931 0.25645 28 10 H 1S 0.10208 0.15720 0.14800 0.16901 -0.16243 29 11 H 1S 0.10145 0.20011 -0.07553 -0.17904 -0.15498 30 12 H 1S 0.11287 0.05992 -0.20750 0.00020 0.25419 31 13 H 1S 0.14036 -0.21001 0.06614 -0.20658 -0.09120 32 14 H 1S 0.13699 -0.16289 -0.14539 0.21133 -0.10020 6 7 8 9 10 O O O O O Eigenvalues -- -0.63277 -0.60876 -0.55738 -0.53204 -0.51238 1 1 C 1S 0.01400 0.15783 -0.09499 -0.00263 -0.04642 2 1PX 0.23594 0.13517 -0.17471 -0.27807 0.16827 3 1PY 0.14543 -0.02118 -0.13116 0.28379 -0.02055 4 1PZ 0.00787 0.31006 0.38032 0.05359 0.11073 5 2 C 1S 0.01640 -0.14745 0.09854 -0.00268 0.04834 6 1PX 0.23869 -0.12505 0.17629 -0.28220 -0.16829 7 1PY -0.14593 -0.01840 -0.13101 -0.28087 -0.01563 8 1PZ -0.02016 0.32287 0.38928 -0.05169 0.11848 9 3 C 1S 0.02722 0.20366 -0.12843 0.02708 0.06116 10 1PX -0.02431 0.12861 0.03487 0.40094 -0.01934 11 1PY -0.34498 -0.18050 0.07462 -0.04569 0.46672 12 1PZ 0.02894 0.10494 0.16360 -0.08013 -0.03262 13 4 C 1S 0.04473 -0.20814 0.11874 0.00226 0.03983 14 1PX -0.32435 0.13297 -0.16336 -0.21889 0.29659 15 1PY -0.18879 0.10172 -0.03945 0.33193 0.01466 16 1PZ 0.03498 0.02745 0.15369 -0.04096 -0.04609 17 5 C 1S 0.03716 0.20965 -0.11861 0.00180 -0.04002 18 1PX -0.31754 -0.14494 0.16218 -0.22244 -0.29818 19 1PY 0.18877 0.10669 -0.04193 -0.32928 0.01867 20 1PZ -0.03507 0.02565 0.15236 0.04191 -0.04667 21 6 C 1S 0.03443 -0.20320 0.12890 0.02742 -0.06078 22 1PX -0.01367 -0.12575 -0.03187 0.40123 0.02680 23 1PY 0.34993 -0.16956 0.07510 0.04150 0.46664 24 1PZ -0.03203 0.10151 0.16102 0.07984 -0.03516 25 7 H 1S 0.06161 0.29207 0.17164 0.00878 0.08235 26 8 H 1S 0.07119 -0.29635 -0.17536 0.00774 -0.08639 27 9 H 1S 0.23803 0.23354 -0.10772 0.05291 -0.31647 28 10 H 1S 0.26510 -0.20891 0.19018 0.03790 -0.17963 29 11 H 1S 0.25772 0.21873 -0.18949 0.03727 0.18088 30 12 H 1S 0.24510 -0.22645 0.10838 0.05364 0.31713 31 13 H 1S 0.16124 -0.01328 0.32157 -0.07105 -0.01599 32 14 H 1S 0.16285 0.02805 -0.31548 -0.07144 0.01908 11 12 13 14 15 O O O O O Eigenvalues -- -0.48687 -0.46668 -0.42968 -0.41396 -0.41230 1 1 C 1S 0.08607 -0.00528 -0.01239 -0.00367 -0.01441 2 1PX -0.31008 -0.02858 0.38979 0.05756 0.04259 3 1PY -0.36690 0.08794 -0.03037 -0.37774 0.06634 4 1PZ -0.05032 0.49046 0.01934 0.10090 -0.16077 5 2 C 1S 0.08734 -0.01087 0.01311 -0.00228 0.01338 6 1PX -0.30586 -0.02871 -0.38904 0.05340 -0.04932 7 1PY 0.37059 -0.08571 -0.03019 0.38285 0.02195 8 1PZ 0.04952 -0.47726 0.01471 -0.11694 -0.14011 9 3 C 1S 0.01138 -0.02592 0.02547 -0.00123 0.02406 10 1PX 0.09471 -0.10219 0.36396 -0.05436 0.03835 11 1PY 0.02922 0.04104 0.08442 -0.30536 0.07585 12 1PZ 0.00316 -0.21204 -0.07704 0.02129 0.37510 13 4 C 1S -0.06543 -0.00612 0.03333 0.01118 -0.01169 14 1PX -0.24133 0.01302 -0.29603 0.03303 0.07279 15 1PY -0.26992 -0.14420 0.01381 0.33150 0.04695 16 1PZ 0.05098 -0.08126 0.01857 -0.02732 0.54577 17 5 C 1S -0.06581 -0.00469 -0.03320 0.01231 0.01032 18 1PX -0.23520 0.00556 0.29690 0.02200 -0.07411 19 1PY 0.27261 0.14597 0.01418 -0.32363 0.08515 20 1PZ -0.05095 0.09298 0.01944 0.09321 0.53545 21 6 C 1S 0.01198 -0.02742 -0.02597 -0.00448 -0.02353 22 1PX 0.09271 -0.09727 -0.36468 -0.05732 -0.02894 23 1PY -0.03144 -0.03694 0.08634 0.31404 0.03944 24 1PZ -0.00434 0.22572 -0.07272 0.02413 0.36888 25 7 H 1S -0.07529 0.36649 0.07960 0.05950 -0.12407 26 8 H 1S -0.07259 0.35378 -0.07401 0.07076 0.10897 27 9 H 1S -0.01688 -0.07054 -0.05510 0.27186 -0.01693 28 10 H 1S 0.22536 0.02721 0.24348 -0.14904 -0.01797 29 11 H 1S 0.22312 0.03415 -0.24253 -0.14736 0.03531 30 12 H 1S -0.01734 -0.06996 0.05220 0.27253 -0.01491 31 13 H 1S -0.23656 -0.18026 -0.20760 -0.17278 -0.09616 32 14 H 1S -0.23669 -0.18210 0.20855 -0.15847 0.11761 16 17 18 19 20 O V V V V Eigenvalues -- -0.32443 0.02119 0.07983 0.14623 0.15458 1 1 C 1S 0.01291 -0.02421 0.00929 -0.11528 -0.13548 2 1PX 0.01378 0.00123 0.00334 -0.11677 0.41068 3 1PY -0.04077 0.04927 -0.02050 0.57566 -0.13511 4 1PZ -0.16641 -0.01290 -0.00304 0.07919 0.07623 5 2 C 1S 0.01369 0.02469 0.00771 0.11176 -0.14362 6 1PX 0.01531 -0.00038 0.00318 0.13102 0.41668 7 1PY 0.04007 0.04866 0.02007 0.57596 0.11671 8 1PZ 0.16416 -0.01409 0.00544 0.07797 -0.07804 9 3 C 1S 0.01037 -0.00198 -0.00800 0.09023 0.19008 10 1PX -0.04746 0.06825 -0.02759 0.12345 0.40239 11 1PY -0.04232 0.05587 -0.04833 0.16427 0.15278 12 1PZ -0.50470 0.54973 -0.42575 -0.07111 -0.04904 13 4 C 1S -0.00147 0.00106 0.00029 0.04174 -0.01213 14 1PX -0.03086 -0.04270 0.05772 -0.00990 0.11587 15 1PY -0.04690 -0.04391 0.05883 0.20166 -0.02040 16 1PZ -0.41873 -0.41488 0.54878 -0.00357 -0.01989 17 5 C 1S -0.00155 -0.00099 0.00021 -0.04198 -0.01271 18 1PX -0.02981 0.04143 0.05590 0.01416 0.11447 19 1PY 0.04746 -0.04450 -0.05935 0.20186 0.01693 20 1PZ 0.42076 -0.41506 -0.54848 -0.00331 0.01966 21 6 C 1S 0.01015 0.00176 -0.00822 -0.08657 0.18823 22 1PX -0.04620 -0.06689 -0.02646 -0.11438 0.39648 23 1PY 0.04330 0.05696 0.04881 0.16280 -0.15835 24 1PZ 0.50507 0.54991 0.42501 -0.07000 0.04834 25 7 H 1S -0.15971 -0.08538 -0.07721 -0.02093 -0.06943 26 8 H 1S -0.15483 0.08228 -0.07274 0.01990 -0.06598 27 9 H 1S -0.00312 0.00773 0.00692 0.15599 -0.00887 28 10 H 1S -0.01078 0.01351 0.01834 0.07572 0.16260 29 11 H 1S -0.01075 -0.01362 0.01830 -0.07302 0.16234 30 12 H 1S -0.00303 -0.00777 0.00704 -0.15636 -0.00523 31 13 H 1S 0.08634 -0.05996 0.04083 0.08465 -0.14437 32 14 H 1S 0.08588 0.05954 0.04067 -0.08636 -0.14105 21 22 23 24 25 V V V V V Eigenvalues -- 0.16968 0.18052 0.20230 0.21073 0.21242 1 1 C 1S 0.25813 -0.10227 0.03519 0.14630 -0.05286 2 1PX -0.27621 0.26997 -0.21800 -0.00039 -0.15681 3 1PY -0.23863 -0.10125 -0.07338 0.12610 -0.05867 4 1PZ -0.20581 0.10812 0.41954 -0.20543 0.16946 5 2 C 1S -0.25992 0.10663 0.00827 0.16286 -0.07539 6 1PX 0.26685 -0.26711 0.21640 0.01289 -0.17255 7 1PY -0.24172 -0.09867 -0.08461 -0.12946 0.06494 8 1PZ -0.19980 0.09975 0.33944 0.21738 -0.18290 9 3 C 1S 0.10756 -0.14039 -0.00250 -0.23899 -0.27605 10 1PX 0.18930 -0.33384 0.07934 0.13817 0.07014 11 1PY 0.14801 0.02953 -0.02478 -0.30480 0.07862 12 1PZ -0.00411 0.02767 -0.06238 -0.00346 0.01828 13 4 C 1S 0.18535 0.15641 0.07540 0.17783 -0.05971 14 1PX 0.05286 -0.11073 0.05841 0.32024 0.29429 15 1PY 0.35308 0.42537 0.02500 -0.10571 0.00518 16 1PZ -0.05314 -0.03753 0.01017 -0.01580 -0.05752 17 5 C 1S -0.18591 -0.15578 -0.06879 0.16608 -0.04507 18 1PX -0.05072 0.11746 -0.06156 0.31649 0.29821 19 1PY 0.35308 0.42459 0.03064 0.10148 -0.00828 20 1PZ -0.05425 -0.03646 0.01660 0.01549 0.05639 21 6 C 1S -0.10883 0.14017 -0.00820 -0.23041 -0.28695 22 1PX -0.19198 0.33643 -0.08783 0.13681 0.07337 23 1PY 0.15125 0.02501 -0.02248 0.30024 -0.07598 24 1PZ -0.00285 0.02546 -0.07691 0.00081 -0.01592 25 7 H 1S 0.12181 -0.09859 -0.39741 0.08972 -0.09416 26 8 H 1S -0.11190 0.08656 0.30133 0.08750 -0.09014 27 9 H 1S 0.06692 0.17995 -0.01490 -0.10560 0.27422 28 10 H 1S 0.08299 -0.04867 0.00050 0.09935 0.30782 29 11 H 1S -0.08479 0.04959 -0.01090 0.10487 0.29888 30 12 H 1S -0.06662 -0.17947 0.02181 -0.11042 0.28042 31 13 H 1S 0.00415 0.00344 -0.38591 -0.29254 0.28493 32 14 H 1S -0.00142 -0.00519 0.39687 -0.26334 0.24926 26 27 28 29 30 V V V V V Eigenvalues -- 0.22123 0.22567 0.23021 0.23300 0.23785 1 1 C 1S 0.21255 -0.07920 -0.33283 -0.05206 0.35164 2 1PX 0.02345 0.02388 -0.16592 -0.03271 0.19121 3 1PY -0.01004 0.06281 -0.14547 -0.09807 0.03177 4 1PZ 0.11333 -0.29242 -0.12335 0.03421 0.01247 5 2 C 1S -0.12559 -0.01158 -0.13202 0.14087 -0.31408 6 1PX -0.01508 0.09827 -0.03647 0.05825 -0.17141 7 1PY -0.02001 -0.09631 0.08386 -0.12138 -0.02320 8 1PZ -0.01917 0.33352 0.13543 -0.07952 0.12459 9 3 C 1S 0.30272 -0.03284 0.20032 -0.24296 -0.09425 10 1PX -0.19072 -0.16680 -0.08724 -0.03525 0.03634 11 1PY 0.00310 0.30550 -0.12960 0.29878 0.06673 12 1PZ 0.02410 -0.06114 0.00030 -0.01913 -0.01871 13 4 C 1S -0.34151 -0.21495 -0.24844 -0.18734 -0.10450 14 1PX -0.07815 -0.05075 0.09984 0.13169 0.17609 15 1PY 0.11693 0.09532 0.14537 -0.17257 0.00174 16 1PZ -0.01222 0.01372 -0.01904 0.00624 -0.00936 17 5 C 1S 0.40648 -0.03418 -0.05413 0.30735 -0.16926 18 1PX 0.07771 -0.02959 0.08099 -0.17310 -0.11746 19 1PY 0.15290 -0.02505 -0.11058 -0.07875 -0.20280 20 1PZ -0.00828 -0.01914 0.01360 -0.00188 0.01568 21 6 C 1S -0.29523 -0.14671 0.16648 0.16036 0.22794 22 1PX 0.21804 -0.04782 0.04869 0.09353 -0.23006 23 1PY 0.08858 -0.27679 0.20708 0.26444 0.08549 24 1PZ -0.00229 0.06316 -0.00105 -0.02540 -0.02682 25 7 H 1S -0.24676 0.29126 0.34435 0.02152 -0.26001 26 8 H 1S 0.07875 0.27946 0.20924 -0.18215 0.33920 27 9 H 1S -0.22378 0.29807 -0.25147 0.41544 0.10791 28 10 H 1S 0.25304 0.14941 0.31319 0.16722 0.20011 29 11 H 1S -0.31632 0.00198 0.14431 -0.31607 0.10474 30 12 H 1S 0.13847 0.35224 -0.29971 -0.33078 -0.20728 31 13 H 1S 0.10528 -0.25554 0.06697 -0.13328 0.21984 32 14 H 1S -0.10305 -0.13584 0.29962 0.10965 -0.32272 31 32 V V Eigenvalues -- 0.24137 0.24311 1 1 C 1S 0.13807 0.12787 2 1PX -0.09562 0.04136 3 1PY -0.02282 0.13659 4 1PZ 0.00771 0.06677 5 2 C 1S -0.05533 0.40138 6 1PX 0.11933 0.11108 7 1PY -0.07109 -0.12863 8 1PZ -0.00789 -0.14734 9 3 C 1S 0.15237 0.10172 10 1PX -0.11370 -0.25650 11 1PY 0.29512 -0.07346 12 1PZ -0.01717 0.05126 13 4 C 1S -0.11703 -0.24951 14 1PX -0.42149 0.08817 15 1PY -0.10469 0.23552 16 1PZ 0.04100 -0.04239 17 5 C 1S 0.00717 -0.24601 18 1PX 0.44094 -0.00339 19 1PY -0.19341 -0.14103 20 1PZ 0.05320 0.02292 21 6 C 1S -0.10732 0.08748 22 1PX 0.02329 -0.20320 23 1PY 0.29988 -0.05506 24 1PZ -0.03009 -0.02714 25 7 H 1S -0.06790 -0.13044 26 8 H 1S 0.00373 -0.38850 27 9 H 1S 0.13833 -0.11648 28 10 H 1S -0.27340 0.31147 29 11 H 1S 0.39160 0.20823 30 12 H 1S -0.17016 -0.00948 31 13 H 1S -0.05028 -0.26337 32 14 H 1S -0.01785 -0.10327 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08232 2 1PX 0.04236 1.03853 3 1PY 0.01963 0.03296 1.00115 4 1PZ 0.01418 -0.01908 -0.02134 1.13469 5 2 C 1S 0.19956 -0.02893 -0.42483 -0.10508 1.07802 6 1PX -0.02365 0.08713 0.01760 0.00104 0.04107 7 1PY 0.42698 -0.02713 -0.69739 -0.19394 -0.01928 8 1PZ 0.10785 -0.00338 -0.19738 0.01684 -0.01162 9 3 C 1S 0.00140 0.00709 0.00374 -0.00662 0.22938 10 1PX 0.00106 0.01109 0.01391 -0.00111 0.37019 11 1PY -0.00599 -0.00870 0.01564 0.00444 0.21034 12 1PZ 0.00303 -0.01325 -0.01461 0.02144 -0.06659 13 4 C 1S -0.02510 0.02174 0.00849 0.00872 0.00007 14 1PX -0.01531 0.00184 0.01960 0.00566 -0.01145 15 1PY -0.01617 0.02814 -0.01577 0.00462 -0.00303 16 1PZ -0.01747 -0.00091 0.03565 -0.00213 0.00694 17 5 C 1S 0.00016 0.00921 0.00274 -0.00258 -0.02501 18 1PX -0.01141 0.02713 -0.01804 0.00954 -0.01499 19 1PY 0.00325 0.01479 0.00773 -0.00808 0.01627 20 1PZ -0.00678 0.01040 0.00041 -0.06774 0.01703 21 6 C 1S 0.23052 -0.43266 0.19882 -0.08513 0.00122 22 1PX 0.36936 -0.53133 0.29614 -0.13022 0.00092 23 1PY -0.21576 0.32856 -0.07256 0.07658 0.00609 24 1PZ 0.06761 -0.11227 0.04181 0.12776 -0.00310 25 7 H 1S 0.49984 0.18123 0.06868 0.81963 0.00114 26 8 H 1S 0.00205 -0.00265 0.00025 0.01051 0.50814 27 9 H 1S 0.03090 -0.00231 -0.05981 -0.01299 -0.02166 28 10 H 1S 0.00956 -0.00577 -0.00297 -0.00208 0.04441 29 11 H 1S 0.04463 -0.07548 0.03435 -0.01449 0.00949 30 12 H 1S -0.02170 0.02831 -0.01007 0.01045 0.03082 31 13 H 1S -0.00973 0.00840 0.00761 -0.00189 0.50771 32 14 H 1S 0.51059 0.59476 0.38086 -0.45574 -0.01023 6 7 8 9 10 6 1PX 1.03862 7 1PY -0.03344 1.00399 8 1PZ 0.01918 -0.02167 1.13647 9 3 C 1S -0.43520 -0.19329 0.08772 1.11347 10 1PX -0.53916 -0.29010 0.13528 0.01130 0.97350 11 1PY -0.32297 -0.06493 0.07704 -0.06135 -0.00687 12 1PZ 0.11428 0.04096 0.12503 0.00686 -0.00193 13 4 C 1S 0.00918 -0.00289 0.00259 0.32142 -0.42468 14 1PX 0.02722 0.01773 -0.01001 0.44354 -0.39823 15 1PY -0.01499 0.00775 -0.00799 -0.25424 0.33720 16 1PZ -0.01058 0.00046 -0.06802 -0.00969 0.09497 17 5 C 1S 0.02166 -0.00874 -0.00895 0.00147 0.00206 18 1PX 0.00126 -0.01967 -0.00572 -0.00690 0.00869 19 1PY -0.02840 -0.01522 0.00492 0.00458 -0.01907 20 1PZ 0.00132 0.03515 -0.00177 0.00224 0.00817 21 6 C 1S 0.00702 -0.00402 0.00658 -0.02368 -0.00810 22 1PX 0.01101 -0.01419 0.00104 -0.00788 -0.01994 23 1PY 0.00878 0.01592 0.00455 0.01741 0.00281 24 1PZ 0.01308 -0.01473 0.02139 0.00545 -0.04153 25 7 H 1S -0.00275 -0.00222 -0.01276 0.00285 0.00915 26 8 H 1S 0.17811 -0.07028 -0.81585 0.00277 -0.00242 27 9 H 1S 0.02848 0.00994 -0.01064 0.57191 0.01919 28 10 H 1S -0.07600 -0.03337 0.01510 -0.01915 0.01085 29 11 H 1S -0.00576 0.00300 0.00214 0.03723 -0.04255 30 12 H 1S -0.00159 0.05997 0.01333 0.00973 0.00360 31 13 H 1S 0.59003 -0.38829 0.45848 -0.00613 0.00322 32 14 H 1S 0.00823 -0.00813 0.00204 0.03501 0.04266 11 12 13 14 15 11 1PY 1.05078 12 1PZ -0.00385 0.99220 13 4 C 1S 0.27470 0.01033 1.10379 14 1PX 0.33784 0.09698 -0.06292 1.04253 15 1PY -0.06508 0.07825 -0.02497 0.03076 0.99199 16 1PZ 0.07838 0.93378 0.00595 -0.00718 0.00235 17 5 C 1S -0.01015 0.00252 0.26151 0.01432 0.47038 18 1PX 0.00916 -0.01096 0.00858 0.08341 -0.00269 19 1PY 0.01609 -0.00017 -0.47053 -0.00645 -0.66756 20 1PZ -0.00568 -0.00950 0.05153 0.00568 0.10267 21 6 C 1S -0.01729 -0.00536 0.00146 -0.00695 -0.00452 22 1PX -0.00249 0.04096 0.00217 0.00881 0.01911 23 1PY 0.00858 -0.02052 0.01013 -0.00909 0.01599 24 1PZ -0.01993 -0.25075 -0.00254 0.01091 -0.00036 25 7 H 1S 0.00531 0.02872 0.00327 0.00087 0.00248 26 8 H 1S -0.00484 -0.04432 0.01123 0.02298 0.00203 27 9 H 1S -0.79473 0.08070 -0.01900 -0.01903 0.00729 28 10 H 1S -0.01498 -0.00120 0.57198 -0.70930 -0.34994 29 11 H 1S 0.02874 0.02042 -0.01845 -0.00252 -0.02387 30 12 H 1S 0.00512 0.00417 0.04852 0.00264 0.07671 31 13 H 1S -0.00262 0.02986 0.03132 0.02925 -0.03007 32 14 H 1S 0.02362 -0.02783 0.00738 0.00417 0.00360 16 17 18 19 20 16 1PZ 1.02823 17 5 C 1S -0.05150 1.10377 18 1PX -0.00403 -0.06259 1.04185 19 1PY 0.10267 0.02581 -0.03135 0.99272 20 1PZ 0.25522 -0.00580 0.00719 0.00236 1.02861 21 6 C 1S -0.00219 0.32144 0.44667 0.24870 0.00849 22 1PX -0.00823 -0.42807 -0.40690 -0.33282 -0.09193 23 1PY -0.00560 -0.26942 -0.33346 -0.05672 0.08054 24 1PZ -0.00924 -0.00947 -0.09340 0.08015 0.93382 25 7 H 1S 0.00508 0.01129 0.02333 -0.00259 -0.10678 26 8 H 1S 0.10410 0.00315 0.00075 -0.00236 -0.00473 27 9 H 1S 0.00111 0.04852 0.00173 -0.07674 0.01195 28 10 H 1S 0.10629 -0.01844 -0.00220 0.02390 0.00363 29 11 H 1S -0.00366 0.57199 -0.70509 0.35870 -0.10506 30 12 H 1S -0.01203 -0.01902 -0.01912 -0.00703 -0.00107 31 13 H 1S -0.06791 0.00735 0.00411 -0.00363 -0.00814 32 14 H 1S 0.00820 0.03138 0.02985 0.02975 0.06745 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX 0.01229 0.97397 23 1PY 0.06104 0.00757 1.05066 24 1PZ -0.00686 0.00202 -0.00393 0.99180 25 7 H 1S 0.00147 -0.00426 0.00589 0.04353 0.85617 26 8 H 1S 0.00309 0.00914 -0.00541 -0.02764 0.06101 27 9 H 1S 0.00971 0.00351 -0.00515 -0.00417 0.00136 28 10 H 1S 0.03724 -0.04292 -0.02822 -0.02027 0.00475 29 11 H 1S -0.01908 0.01110 0.01477 0.00120 -0.00185 30 12 H 1S 0.57188 0.02885 0.79445 -0.08077 0.01372 31 13 H 1S 0.03491 0.04222 -0.02406 0.02769 -0.02214 32 14 H 1S -0.00631 0.00297 0.00273 -0.02995 0.02222 26 27 28 29 30 26 8 H 1S 0.85866 27 9 H 1S 0.01357 0.86589 28 10 H 1S -0.00152 -0.01484 0.85846 29 11 H 1S 0.00476 -0.01297 -0.01067 0.85846 30 12 H 1S 0.00149 0.01145 -0.01296 -0.01486 0.86595 31 13 H 1S 0.02511 -0.01096 -0.00871 0.00613 -0.01046 32 14 H 1S -0.02109 -0.01051 0.00618 -0.00875 -0.01088 31 32 31 13 H 1S 0.86431 32 14 H 1S 0.01503 0.86487 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08232 2 1PX 0.00000 1.03853 3 1PY 0.00000 0.00000 1.00115 4 1PZ 0.00000 0.00000 0.00000 1.13469 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.07802 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03862 7 1PY 0.00000 1.00399 8 1PZ 0.00000 0.00000 1.13647 9 3 C 1S 0.00000 0.00000 0.00000 1.11347 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97350 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05078 12 1PZ 0.00000 0.99220 13 4 C 1S 0.00000 0.00000 1.10379 14 1PX 0.00000 0.00000 0.00000 1.04253 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99199 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02823 17 5 C 1S 0.00000 1.10377 18 1PX 0.00000 0.00000 1.04185 19 1PY 0.00000 0.00000 0.00000 0.99272 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02861 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX 0.00000 0.97397 23 1PY 0.00000 0.00000 1.05066 24 1PZ 0.00000 0.00000 0.00000 0.99180 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85617 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85866 27 9 H 1S 0.00000 0.86589 28 10 H 1S 0.00000 0.00000 0.85846 29 11 H 1S 0.00000 0.00000 0.00000 0.85846 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86595 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86431 32 14 H 1S 0.00000 0.86487 Gross orbital populations: 1 1 1 C 1S 1.08232 2 1PX 1.03853 3 1PY 1.00115 4 1PZ 1.13469 5 2 C 1S 1.07802 6 1PX 1.03862 7 1PY 1.00399 8 1PZ 1.13647 9 3 C 1S 1.11347 10 1PX 0.97350 11 1PY 1.05078 12 1PZ 0.99220 13 4 C 1S 1.10379 14 1PX 1.04253 15 1PY 0.99199 16 1PZ 1.02823 17 5 C 1S 1.10377 18 1PX 1.04185 19 1PY 0.99272 20 1PZ 1.02861 21 6 C 1S 1.11355 22 1PX 0.97397 23 1PY 1.05066 24 1PZ 0.99180 25 7 H 1S 0.85617 26 8 H 1S 0.85866 27 9 H 1S 0.86589 28 10 H 1S 0.85846 29 11 H 1S 0.85846 30 12 H 1S 0.86595 31 13 H 1S 0.86431 32 14 H 1S 0.86487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256692 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257108 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166532 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166956 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129988 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856173 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858658 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865891 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858463 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858463 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865951 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.864313 0.000000 14 H 0.000000 0.864867 Mulliken charges: 1 1 C -0.256692 2 C -0.257108 3 C -0.129944 4 C -0.166532 5 C -0.166956 6 C -0.129988 7 H 0.143827 8 H 0.141342 9 H 0.134109 10 H 0.141537 11 H 0.141537 12 H 0.134049 13 H 0.135687 14 H 0.135133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022268 2 C 0.019921 3 C 0.004165 4 C -0.024996 5 C -0.025418 6 C 0.004061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7402 Y= 0.0007 Z= 0.0266 Tot= 0.7407 N-N= 1.329840231073D+02 E-N=-2.263873705408D+02 KE=-1.969208326519D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.077104 -1.085060 2 O -0.953269 -0.962048 3 O -0.947785 -0.948973 4 O -0.798500 -0.792410 5 O -0.758840 -0.750950 6 O -0.632773 -0.618353 7 O -0.608756 -0.625962 8 O -0.557378 -0.568177 9 O -0.532044 -0.461656 10 O -0.512384 -0.499082 11 O -0.486872 -0.475655 12 O -0.466685 -0.476478 13 O -0.429676 -0.414587 14 O -0.413960 -0.410101 15 O -0.412298 -0.412535 16 O -0.324433 -0.344014 17 V 0.021189 -0.265181 18 V 0.079825 -0.225014 19 V 0.146232 -0.177245 20 V 0.154579 -0.185490 21 V 0.169684 -0.184903 22 V 0.180518 -0.163887 23 V 0.202299 -0.228336 24 V 0.210731 -0.181099 25 V 0.212418 -0.223338 26 V 0.221232 -0.226383 27 V 0.225665 -0.203898 28 V 0.230213 -0.229428 29 V 0.232998 -0.211566 30 V 0.237849 -0.212958 31 V 0.241370 -0.161233 32 V 0.243110 -0.200883 Total kinetic energy from orbitals=-1.969208326519D+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 0.000175348 0.001083371 -0.001061268 2 6 0.002967947 0.001369174 -0.012714472 3 6 0.001298529 -0.000490089 -0.001083885 4 6 -0.000023631 -0.000024267 -0.000011099 5 6 -0.000007462 0.000011432 -0.000007923 6 6 -0.000019359 0.000029955 -0.000004600 7 1 0.000006782 0.000072996 -0.000022320 8 1 -0.004197010 -0.001824194 0.015807918 9 1 0.000007539 -0.000014527 0.000007526 10 1 0.000023528 -0.000014778 0.000021082 11 1 0.000017271 0.000006552 0.000008896 12 1 -0.000008031 -0.000008380 -0.000011375 13 1 -0.000226176 -0.000187519 -0.000975232 14 1 -0.000015276 -0.000009727 0.000046753 ------------------------------------------------------------------- Cartesian Forces: Max 0.015807918 RMS 0.003272020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016452895 RMS 0.001975340 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 --- 0.00533 0.01266 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03849 0.05424 Eigenvalues --- 0.05795 0.09484 0.09547 0.09667 0.12228 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27773 0.31019 0.31648 Eigenvalues --- 0.32382 0.32886 0.32886 0.35144 0.35144 Eigenvalues --- 0.35173 0.35173 0.35489 0.35994 0.53765 Eigenvalues --- 0.55631 RFO step: Lambda=-7.99606021D-04 EMin= 5.33361308D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00701214 RMS(Int)= 0.00004633 Iteration 2 RMS(Cart)= 0.00003903 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91120 0.00132 0.00000 0.00472 0.00473 2.91593 R2 2.83808 0.00001 0.00000 -0.00006 -0.00006 2.83802 R3 2.10150 0.00003 0.00000 0.00009 0.00009 2.10159 R4 2.09252 0.00003 0.00000 0.00009 0.00009 2.09261 R5 2.83808 0.00148 0.00000 0.00475 0.00475 2.84283 R6 2.04090 0.01645 0.00000 0.04561 0.04561 2.08651 R7 2.09252 0.00075 0.00000 0.00227 0.00227 2.09479 R8 2.53649 -0.00002 0.00000 0.00001 0.00001 2.53650 R9 2.05395 0.00001 0.00000 0.00004 0.00004 2.05399 R10 2.76787 0.00008 0.00000 0.00015 0.00014 2.76802 R11 2.05442 0.00002 0.00000 0.00007 0.00007 2.05449 R12 2.53650 0.00009 0.00000 0.00006 0.00005 2.53655 R13 2.05442 0.00002 0.00000 0.00006 0.00006 2.05448 R14 2.05395 -0.00001 0.00000 -0.00003 -0.00003 2.05392 A1 1.97864 0.00003 0.00000 -0.00015 -0.00014 1.97850 A2 1.91225 0.00016 0.00000 0.00108 0.00108 1.91333 A3 1.90981 -0.00014 0.00000 -0.00067 -0.00068 1.90913 A4 1.88455 -0.00010 0.00000 -0.00010 -0.00010 1.88444 A5 1.92574 0.00006 0.00000 -0.00020 -0.00020 1.92555 A6 1.84812 0.00000 0.00000 0.00008 0.00008 1.84821 A7 1.97864 -0.00060 0.00000 -0.00380 -0.00382 1.97482 A8 1.91225 0.00029 0.00000 0.00566 0.00566 1.91792 A9 1.90981 -0.00010 0.00000 -0.00550 -0.00555 1.90426 A10 1.88455 0.00044 0.00000 0.00756 0.00755 1.89210 A11 1.92575 -0.00001 0.00000 -0.00573 -0.00578 1.91996 A12 1.84812 0.00004 0.00000 0.00254 0.00257 1.85069 A13 2.12777 0.00000 0.00000 0.00008 0.00008 2.12786 A14 2.01879 0.00000 0.00000 -0.00002 -0.00003 2.01877 A15 2.13618 0.00000 0.00000 -0.00010 -0.00010 2.13608 A16 2.10498 0.00012 0.00000 0.00023 0.00023 2.10521 A17 2.13631 -0.00006 0.00000 -0.00013 -0.00012 2.13619 A18 2.04190 -0.00006 0.00000 -0.00011 -0.00011 2.04179 A19 2.10498 0.00016 0.00000 0.00018 0.00018 2.10515 A20 2.04190 -0.00008 0.00000 -0.00010 -0.00010 2.04180 A21 2.13631 -0.00008 0.00000 -0.00008 -0.00008 2.13623 A22 2.12777 0.00011 0.00000 0.00002 0.00001 2.12778 A23 2.01879 -0.00006 0.00000 -0.00007 -0.00007 2.01873 A24 2.13618 -0.00005 0.00000 0.00004 0.00004 2.13622 D1 -0.56943 -0.00026 0.00000 -0.00624 -0.00623 -0.57566 D2 1.53696 0.00011 0.00000 0.00492 0.00493 1.54189 D3 -2.72715 0.00026 0.00000 0.00806 0.00805 -2.71911 D4 1.53696 -0.00026 0.00000 -0.00570 -0.00569 1.53128 D5 -2.63983 0.00011 0.00000 0.00546 0.00547 -2.63436 D6 -0.62076 0.00026 0.00000 0.00860 0.00859 -0.61217 D7 -2.72715 -0.00024 0.00000 -0.00537 -0.00536 -2.73251 D8 -0.62076 0.00012 0.00000 0.00579 0.00580 -0.61497 D9 1.39831 0.00027 0.00000 0.00893 0.00891 1.40722 D10 0.40849 0.00021 0.00000 0.00336 0.00336 0.41185 D11 -2.76419 0.00015 0.00000 0.00281 0.00281 -2.76138 D12 -1.71350 0.00007 0.00000 0.00216 0.00216 -1.71133 D13 1.39701 0.00000 0.00000 0.00161 0.00161 1.39862 D14 2.55746 0.00009 0.00000 0.00223 0.00223 2.55969 D15 -0.61522 0.00003 0.00000 0.00168 0.00168 -0.61354 D16 0.40849 0.00029 0.00000 0.00644 0.00643 0.41492 D17 -2.76419 0.00021 0.00000 0.00488 0.00487 -2.75933 D18 -1.71349 0.00000 0.00000 -0.00362 -0.00362 -1.71712 D19 1.39701 -0.00008 0.00000 -0.00518 -0.00519 1.39182 D20 2.55746 -0.00028 0.00000 -0.00785 -0.00783 2.54963 D21 -0.61522 -0.00036 0.00000 -0.00941 -0.00939 -0.62461 D22 -0.02743 -0.00021 0.00000 -0.00303 -0.00303 -0.03046 D23 3.11674 -0.00017 0.00000 -0.00228 -0.00228 3.11445 D24 -3.13583 -0.00012 0.00000 -0.00136 -0.00137 -3.13720 D25 0.00833 -0.00008 0.00000 -0.00062 -0.00062 0.00771 D26 -0.18567 -0.00013 0.00000 -0.00177 -0.00177 -0.18744 D27 2.95349 0.00000 0.00000 -0.00020 -0.00020 2.95330 D28 2.95349 -0.00018 0.00000 -0.00248 -0.00248 2.95101 D29 -0.19054 -0.00004 0.00000 -0.00091 -0.00091 -0.19144 D30 -0.02743 0.00009 0.00000 0.00132 0.00132 -0.02610 D31 -3.13583 0.00016 0.00000 0.00191 0.00191 -3.13392 D32 3.11674 -0.00005 0.00000 -0.00034 -0.00034 3.11640 D33 0.00833 0.00002 0.00000 0.00025 0.00025 0.00858 Item Value Threshold Converged? Maximum Force 0.016453 0.000450 NO RMS Force 0.001975 0.000300 NO Maximum Displacement 0.046298 0.001800 NO RMS Displacement 0.007020 0.001200 NO Predicted change in Energy=-4.008925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205160 0.746915 -0.170739 2 6 0 -1.206796 -0.750125 0.203227 3 6 0 0.118481 -1.420773 -0.035471 4 6 0 1.268422 -0.729155 -0.066472 5 6 0 1.268090 0.726591 0.095893 6 6 0 0.117899 1.417778 0.063585 7 1 0 -1.463319 0.863564 -1.246164 8 1 0 -1.471932 -0.870953 1.268224 9 1 0 0.085692 -2.501274 -0.148803 10 1 0 2.232857 -1.208904 -0.213733 11 1 0 2.232401 1.206912 0.242049 12 1 0 0.084689 2.498547 0.173875 13 1 0 -2.002061 -1.266646 -0.370847 14 1 0 -2.005051 1.267037 0.391307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543043 0.000000 3 C 2.543461 1.504361 0.000000 4 C 2.882405 2.489955 1.342259 0.000000 5 C 2.487664 2.883968 2.439268 1.464773 0.000000 6 C 1.501816 2.544429 2.840279 2.439250 1.342283 7 H 1.112111 2.184155 3.030852 3.375031 3.046387 8 H 2.181577 1.104135 2.128693 3.051402 3.381454 9 H 3.495356 2.204762 1.086924 2.132143 3.446311 10 H 3.955634 3.495074 2.132429 1.087189 2.184670 11 H 3.492680 3.957217 3.383844 2.184673 1.087182 12 H 2.202427 3.496092 3.925052 3.446309 2.132216 13 H 2.174746 1.108513 2.152424 3.328302 3.858073 14 H 1.107361 2.177505 3.451935 3.861343 3.330587 6 7 8 9 10 6 C 0.000000 7 H 2.126698 0.000000 8 H 3.035953 3.054631 0.000000 9 H 3.924936 3.863389 2.663100 0.000000 10 H 3.383698 4.361508 4.004481 2.506942 0.000000 11 H 2.132471 3.998876 4.369512 4.302531 2.458435 12 H 1.086889 2.661956 3.869651 5.010223 4.302332 13 H 3.448056 2.365210 1.767529 2.435636 4.238225 14 H 2.153379 1.771320 2.371541 4.343167 4.945324 11 12 13 14 11 H 0.000000 12 H 2.507117 0.000000 13 H 4.942144 4.339115 0.000000 14 H 4.240506 2.435345 2.645834 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 1.198547 0.753705 0.185662 2 6 0 1.206973 -0.743205 -0.188731 3 6 0 -0.115334 -1.419856 0.049496 4 6 0 -1.268370 -0.733410 0.080451 5 6 0 -1.274532 0.722369 -0.081498 6 6 0 -0.127458 1.418697 -0.048750 7 1 0 1.455954 0.871203 1.261175 8 1 0 1.472872 -0.862539 -1.253706 9 1 0 -0.077724 -2.500233 0.162527 10 1 0 -2.230676 -1.217521 0.227371 11 1 0 -2.240955 1.198403 -0.227721 12 1 0 -0.099071 2.499635 -0.158725 13 1 0 2.004425 -1.256319 0.385363 14 1 0 1.996216 1.277570 -0.376066 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0798609 5.0047296 2.6448080 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 132.8928869838 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_PM6_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000147 0.000450 -0.005331 Ang= 0.61 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) = 0.310874266002E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 0.000032968 -0.000748912 0.000710131 2 6 0.001594317 0.000660160 -0.005213359 3 6 -0.000908518 0.000521333 0.000850314 4 6 -0.000266516 0.000039579 -0.000000408 5 6 -0.000008762 -0.000022354 -0.000060412 6 6 -0.000055303 -0.000118817 -0.000021376 7 1 0.000036008 -0.000195885 0.000146976 8 1 -0.000433728 -0.000202270 0.003142440 9 1 -0.000102914 0.000126410 0.000029965 10 1 0.000000280 0.000005096 -0.000056214 11 1 -0.000000134 -0.000004583 0.000038740 12 1 0.000003500 -0.000007420 0.000031296 13 1 0.000065159 0.000052342 0.000410530 14 1 0.000043642 -0.000104681 -0.000008622 ------------------------------------------------------------------- Cartesian Forces: Max 0.005213359 RMS 0.001017988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157335 RMS 0.000455114 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-04 DEPred=-4.01D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 5.0454D-01 1.6523D-01 Trust test= 1.13D+00 RLast= 5.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.01268 0.01443 0.01667 0.02007 Eigenvalues --- 0.02027 0.02366 0.03750 0.04082 0.05426 Eigenvalues --- 0.05791 0.09490 0.09530 0.09627 0.12211 Eigenvalues --- 0.15987 0.15992 0.16000 0.16000 0.21060 Eigenvalues --- 0.21181 0.21998 0.25489 0.29175 0.31298 Eigenvalues --- 0.32364 0.32758 0.32886 0.34069 0.35144 Eigenvalues --- 0.35144 0.35173 0.35189 0.35810 0.53765 Eigenvalues --- 0.55657 RFO step: Lambda=-5.46886008D-05 EMin= 5.36131844D-03 Quartic linear search produced a step of 0.16173. Iteration 1 RMS(Cart)= 0.00203568 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91593 -0.00123 0.00076 -0.00546 -0.00469 2.91123 R2 2.83802 -0.00015 -0.00001 -0.00047 -0.00048 2.83754 R3 2.10159 -0.00017 0.00001 -0.00062 -0.00061 2.10098 R4 2.09261 -0.00009 0.00001 -0.00031 -0.00029 2.09232 R5 2.84283 -0.00141 0.00077 -0.00560 -0.00483 2.83800 R6 2.08651 0.00316 0.00738 0.00610 0.01348 2.09999 R7 2.09479 -0.00028 0.00037 -0.00121 -0.00084 2.09395 R8 2.53650 -0.00019 0.00000 -0.00042 -0.00042 2.53608 R9 2.05399 -0.00013 0.00001 -0.00042 -0.00041 2.05358 R10 2.76802 -0.00014 0.00002 -0.00045 -0.00043 2.76759 R11 2.05449 0.00001 0.00001 0.00001 0.00002 2.05451 R12 2.53655 -0.00015 0.00001 -0.00028 -0.00027 2.53628 R13 2.05448 0.00000 0.00001 0.00001 0.00001 2.05449 R14 2.05392 0.00000 0.00000 -0.00001 -0.00002 2.05391 A1 1.97850 0.00006 -0.00002 0.00066 0.00064 1.97914 A2 1.91333 -0.00021 0.00017 -0.00214 -0.00196 1.91137 A3 1.90913 0.00000 -0.00011 -0.00038 -0.00049 1.90864 A4 1.88444 0.00011 -0.00002 0.00065 0.00063 1.88507 A5 1.92555 -0.00001 -0.00003 0.00056 0.00053 1.92607 A6 1.84821 0.00006 0.00001 0.00064 0.00065 1.84885 A7 1.97482 0.00041 -0.00062 0.00320 0.00257 1.97739 A8 1.91792 -0.00026 0.00092 -0.00545 -0.00454 1.91338 A9 1.90426 0.00006 -0.00090 0.00445 0.00352 1.90778 A10 1.89210 -0.00029 0.00122 -0.00655 -0.00534 1.88677 A11 1.91996 -0.00001 -0.00094 0.00441 0.00345 1.92341 A12 1.85069 0.00007 0.00042 -0.00038 0.00005 1.85074 A13 2.12786 0.00004 0.00001 0.00032 0.00033 2.12818 A14 2.01877 -0.00013 0.00000 -0.00091 -0.00092 2.01785 A15 2.13608 0.00009 -0.00002 0.00069 0.00067 2.13675 A16 2.10521 -0.00005 0.00004 -0.00004 -0.00001 2.10520 A17 2.13619 0.00003 -0.00002 0.00003 0.00002 2.13620 A18 2.04179 0.00002 -0.00002 0.00001 0.00000 2.04178 A19 2.10515 -0.00020 0.00003 -0.00070 -0.00068 2.10448 A20 2.04180 0.00010 -0.00002 0.00033 0.00032 2.04212 A21 2.13623 0.00010 -0.00001 0.00036 0.00035 2.13658 A22 2.12778 -0.00013 0.00000 -0.00029 -0.00029 2.12749 A23 2.01873 0.00007 -0.00001 0.00021 0.00020 2.01892 A24 2.13622 0.00006 0.00001 0.00011 0.00011 2.13634 D1 -0.57566 0.00017 -0.00101 0.00566 0.00466 -0.57100 D2 1.54189 -0.00011 0.00080 -0.00450 -0.00370 1.53819 D3 -2.71911 -0.00014 0.00130 -0.00547 -0.00418 -2.72329 D4 1.53128 0.00019 -0.00092 0.00541 0.00449 1.53577 D5 -2.63436 -0.00008 0.00088 -0.00475 -0.00386 -2.63822 D6 -0.61217 -0.00012 0.00139 -0.00573 -0.00435 -0.61652 D7 -2.73251 0.00014 -0.00087 0.00475 0.00389 -2.72862 D8 -0.61497 -0.00013 0.00094 -0.00540 -0.00446 -0.61943 D9 1.40722 -0.00016 0.00144 -0.00638 -0.00495 1.40228 D10 0.41185 -0.00014 0.00054 -0.00185 -0.00130 0.41055 D11 -2.76138 -0.00009 0.00045 -0.00104 -0.00058 -2.76197 D12 -1.71133 0.00002 0.00035 -0.00003 0.00032 -1.71101 D13 1.39862 0.00007 0.00026 0.00078 0.00104 1.39966 D14 2.55969 -0.00011 0.00036 -0.00145 -0.00108 2.55861 D15 -0.61354 -0.00006 0.00027 -0.00064 -0.00037 -0.61391 D16 0.41492 -0.00023 0.00104 -0.00759 -0.00656 0.40836 D17 -2.75933 -0.00015 0.00079 -0.00455 -0.00377 -2.76310 D18 -1.71712 0.00003 -0.00059 0.00191 0.00132 -1.71580 D19 1.39182 0.00011 -0.00084 0.00495 0.00411 1.39593 D20 2.54963 0.00012 -0.00127 0.00365 0.00240 2.55203 D21 -0.62461 0.00020 -0.00152 0.00670 0.00519 -0.61943 D22 -0.03046 0.00018 -0.00049 0.00492 0.00443 -0.02603 D23 3.11445 0.00015 -0.00037 0.00380 0.00343 3.11789 D24 -3.13720 0.00010 -0.00022 0.00170 0.00148 -3.13572 D25 0.00771 0.00006 -0.00010 0.00058 0.00048 0.00819 D26 -0.18744 0.00009 -0.00029 0.00075 0.00046 -0.18697 D27 2.95330 -0.00003 -0.00003 -0.00219 -0.00222 2.95107 D28 2.95101 0.00012 -0.00040 0.00181 0.00140 2.95242 D29 -0.19144 0.00001 -0.00015 -0.00113 -0.00128 -0.19273 D30 -0.02610 -0.00007 0.00021 -0.00199 -0.00177 -0.02788 D31 -3.13392 -0.00012 0.00031 -0.00285 -0.00254 -3.13646 D32 3.11640 0.00005 -0.00005 0.00112 0.00106 3.11746 D33 0.00858 0.00000 0.00004 0.00026 0.00030 0.00888 Item Value Threshold Converged? Maximum Force 0.003157 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.009704 0.001800 NO RMS Displacement 0.002041 0.001200 NO Predicted change in Energy=-3.645664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204563 0.746186 -0.171508 2 6 0 -1.205692 -0.749379 0.198092 3 6 0 0.117752 -1.419831 -0.035164 4 6 0 1.267780 -0.728830 -0.066943 5 6 0 1.268148 0.726728 0.095058 6 6 0 0.117844 1.417488 0.063612 7 1 0 -1.463122 0.863274 -1.246457 8 1 0 -1.468766 -0.868515 1.271179 9 1 0 0.083843 -2.500256 -0.146794 10 1 0 2.232035 -1.209121 -0.213710 11 1 0 2.232382 1.206753 0.242734 12 1 0 0.084079 2.498024 0.175906 13 1 0 -2.002619 -1.267013 -0.371804 14 1 0 -2.004889 1.264010 0.391732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540559 0.000000 3 C 2.541404 1.501805 0.000000 4 C 2.880813 2.487716 1.342035 0.000000 5 C 2.487114 2.882602 2.438869 1.464546 0.000000 6 C 1.501561 2.542665 2.839038 2.438459 1.342139 7 H 1.111790 2.180285 3.029680 3.374000 3.046005 8 H 2.181378 1.111268 2.127797 3.049388 3.379165 9 H 3.492848 2.201685 1.086706 2.132143 3.445939 10 H 3.954139 3.492695 2.132246 1.087202 2.184474 11 H 3.492321 3.955857 3.383465 2.184683 1.087189 12 H 2.202324 3.494229 3.923681 3.445680 2.132146 13 H 2.174852 1.108070 2.152359 3.328376 3.858870 14 H 1.107206 2.174845 3.448311 3.859036 3.330084 6 7 8 9 10 6 C 0.000000 7 H 2.126708 0.000000 8 H 3.033374 3.055751 0.000000 9 H 3.923537 3.862084 2.661545 0.000000 10 H 3.383163 4.360685 4.002104 2.507237 0.000000 11 H 2.132549 3.999053 4.366112 4.302310 2.458616 12 H 1.086880 2.662585 3.865816 5.008687 4.302144 13 H 3.448549 2.365205 1.772905 2.434099 4.237999 14 H 2.153419 1.771373 2.368231 4.338492 4.943123 11 12 13 14 11 H 0.000000 12 H 2.507399 0.000000 13 H 4.942915 4.339332 0.000000 14 H 4.240277 2.435809 2.643685 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 1.191775 0.762782 0.185096 2 6 0 1.211950 -0.732411 -0.185460 3 6 0 -0.102657 -1.419965 0.047989 4 6 0 -1.261456 -0.743823 0.080748 5 6 0 -1.280608 0.711713 -0.080322 6 6 0 -0.139262 1.417180 -0.048975 7 1 0 1.449322 0.882503 1.259998 8 1 0 1.476021 -0.847477 -1.258746 9 1 0 -0.054811 -2.499936 0.158912 10 1 0 -2.219388 -1.236560 0.227661 11 1 0 -2.251003 1.179399 -0.227240 12 1 0 -0.119442 2.498132 -0.160594 13 1 0 2.015735 -1.240120 0.383732 14 1 0 1.985112 1.291206 -0.378188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0851163 5.0092917 2.6472037 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 132.9215835619 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_PM6_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000078 -0.000132 -0.004194 Ang= -0.48 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) = 0.310487549962E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.000217814 -0.000001807 0.000187164 2 6 -0.000034941 -0.000103655 -0.000778118 3 6 -0.000223340 -0.000193289 0.000105920 4 6 0.000307913 -0.000031190 -0.000009491 5 6 0.000131086 0.000023547 0.000090109 6 6 -0.000039384 0.000205050 0.000020573 7 1 -0.000016567 0.000105235 -0.000127578 8 1 -0.000033586 -0.000078041 0.000188389 9 1 0.000076303 -0.000117373 0.000016735 10 1 0.000018520 -0.000009033 -0.000001368 11 1 -0.000002588 -0.000001104 -0.000032764 12 1 0.000000846 0.000009427 -0.000015988 13 1 0.000069640 0.000071600 0.000362022 14 1 -0.000036090 0.000120632 -0.000005603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778118 RMS 0.000169952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299140 RMS 0.000094224 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.87D-05 DEPred=-3.65D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.0454D-01 7.6463D-02 Trust test= 1.06D+00 RLast= 2.55D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00534 0.01268 0.01447 0.01669 0.02006 Eigenvalues --- 0.02027 0.02366 0.03616 0.03795 0.05432 Eigenvalues --- 0.05822 0.09510 0.09581 0.09674 0.12217 Eigenvalues --- 0.15992 0.16000 0.16000 0.16036 0.20679 Eigenvalues --- 0.21186 0.21981 0.25847 0.28910 0.31333 Eigenvalues --- 0.32382 0.32852 0.33286 0.34064 0.35144 Eigenvalues --- 0.35145 0.35173 0.35209 0.36358 0.53769 Eigenvalues --- 0.56275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.48399074D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06851 -0.06851 Iteration 1 RMS(Cart)= 0.00105082 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91123 0.00026 -0.00032 0.00103 0.00071 2.91195 R2 2.83754 0.00016 -0.00003 0.00054 0.00051 2.83805 R3 2.10098 0.00014 -0.00004 0.00046 0.00042 2.10140 R4 2.09232 0.00008 -0.00002 0.00026 0.00024 2.09256 R5 2.83800 0.00017 -0.00033 0.00060 0.00027 2.83827 R6 2.09999 0.00020 0.00092 0.00087 0.00179 2.10178 R7 2.09395 -0.00027 -0.00006 -0.00084 -0.00089 2.09305 R8 2.53608 0.00030 -0.00003 0.00056 0.00054 2.53661 R9 2.05358 0.00011 -0.00003 0.00035 0.00032 2.05389 R10 2.76759 0.00017 -0.00003 0.00057 0.00054 2.76813 R11 2.05451 0.00002 0.00000 0.00006 0.00006 2.05458 R12 2.53628 0.00024 -0.00002 0.00048 0.00046 2.53674 R13 2.05449 -0.00001 0.00000 -0.00002 -0.00002 2.05447 R14 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 A1 1.97914 -0.00008 0.00004 -0.00043 -0.00038 1.97876 A2 1.91137 0.00006 -0.00013 0.00068 0.00055 1.91192 A3 1.90864 0.00012 -0.00003 0.00104 0.00101 1.90965 A4 1.88507 -0.00001 0.00004 -0.00059 -0.00054 1.88453 A5 1.92607 -0.00004 0.00004 -0.00034 -0.00030 1.92577 A6 1.84885 -0.00005 0.00004 -0.00039 -0.00035 1.84851 A7 1.97739 0.00014 0.00018 0.00094 0.00112 1.97851 A8 1.91338 -0.00003 -0.00031 -0.00088 -0.00119 1.91219 A9 1.90778 0.00004 0.00024 0.00145 0.00168 1.90946 A10 1.88677 -0.00011 -0.00037 -0.00172 -0.00208 1.88468 A11 1.92341 0.00002 0.00024 0.00167 0.00190 1.92531 A12 1.85074 -0.00007 0.00000 -0.00170 -0.00169 1.84905 A13 2.12818 -0.00006 0.00002 -0.00038 -0.00036 2.12783 A14 2.01785 0.00011 -0.00006 0.00071 0.00064 2.01849 A15 2.13675 -0.00005 0.00005 -0.00037 -0.00032 2.13643 A16 2.10520 -0.00005 0.00000 -0.00011 -0.00011 2.10509 A17 2.13620 0.00002 0.00000 0.00006 0.00006 2.13626 A18 2.04178 0.00002 0.00000 0.00005 0.00005 2.04184 A19 2.10448 0.00007 -0.00005 0.00050 0.00045 2.10493 A20 2.04212 -0.00004 0.00002 -0.00026 -0.00024 2.04188 A21 2.13658 -0.00003 0.00002 -0.00024 -0.00021 2.13637 A22 2.12749 0.00002 -0.00002 0.00016 0.00014 2.12763 A23 2.01892 -0.00001 0.00001 -0.00009 -0.00008 2.01885 A24 2.13634 -0.00001 0.00001 -0.00008 -0.00007 2.13627 D1 -0.57100 0.00006 0.00032 0.00129 0.00161 -0.56939 D2 1.53819 -0.00001 -0.00025 -0.00091 -0.00116 1.53703 D3 -2.72329 -0.00009 -0.00029 -0.00262 -0.00290 -2.72619 D4 1.53577 0.00003 0.00031 0.00074 0.00105 1.53682 D5 -2.63822 -0.00003 -0.00026 -0.00145 -0.00172 -2.63994 D6 -0.61652 -0.00012 -0.00030 -0.00316 -0.00346 -0.61998 D7 -2.72862 0.00008 0.00027 0.00124 0.00151 -2.72711 D8 -0.61943 0.00001 -0.00031 -0.00095 -0.00126 -0.62069 D9 1.40228 -0.00007 -0.00034 -0.00266 -0.00300 1.39927 D10 0.41055 -0.00006 -0.00009 -0.00138 -0.00147 0.40909 D11 -2.76197 -0.00005 -0.00004 -0.00156 -0.00160 -2.76357 D12 -1.71101 -0.00007 0.00002 -0.00155 -0.00153 -1.71254 D13 1.39966 -0.00006 0.00007 -0.00174 -0.00167 1.39799 D14 2.55861 0.00002 -0.00007 -0.00058 -0.00065 2.55796 D15 -0.61391 0.00003 -0.00003 -0.00076 -0.00079 -0.61470 D16 0.40836 -0.00005 -0.00045 -0.00058 -0.00103 0.40733 D17 -2.76310 -0.00006 -0.00026 -0.00196 -0.00222 -2.76531 D18 -1.71580 -0.00003 0.00009 0.00114 0.00123 -1.71457 D19 1.39593 -0.00004 0.00028 -0.00024 0.00004 1.39597 D20 2.55203 0.00011 0.00016 0.00324 0.00340 2.55543 D21 -0.61943 0.00010 0.00036 0.00185 0.00221 -0.61722 D22 -0.02603 0.00003 0.00030 -0.00019 0.00011 -0.02592 D23 3.11789 0.00002 0.00024 -0.00039 -0.00015 3.11773 D24 -3.13572 0.00004 0.00010 0.00127 0.00137 -3.13436 D25 0.00819 0.00003 0.00003 0.00107 0.00111 0.00930 D26 -0.18697 0.00002 0.00003 0.00042 0.00045 -0.18652 D27 2.95107 0.00001 -0.00015 0.00128 0.00113 2.95220 D28 2.95242 0.00003 0.00010 0.00060 0.00070 2.95311 D29 -0.19273 0.00002 -0.00009 0.00146 0.00137 -0.19135 D30 -0.02788 -0.00002 -0.00012 0.00032 0.00020 -0.02768 D31 -3.13646 -0.00003 -0.00017 0.00051 0.00034 -3.13612 D32 3.11746 -0.00001 0.00007 -0.00059 -0.00052 3.11694 D33 0.00888 -0.00002 0.00002 -0.00039 -0.00037 0.00851 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.004148 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-2.390557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205175 0.746672 -0.171740 2 6 0 -1.205700 -0.749665 0.196307 3 6 0 0.117895 -1.420519 -0.035862 4 6 0 1.268111 -0.729241 -0.066753 5 6 0 1.268029 0.726597 0.095315 6 6 0 0.117647 1.417689 0.063583 7 1 0 -1.463821 0.865468 -1.246711 8 1 0 -1.467279 -0.868767 1.270743 9 1 0 0.084648 -2.501253 -0.146338 10 1 0 2.232614 -1.209407 -0.212549 11 1 0 2.232254 1.206718 0.242661 12 1 0 0.084144 2.498270 0.175637 13 1 0 -2.003970 -1.267719 -0.370397 14 1 0 -2.005185 1.264674 0.392037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540936 0.000000 3 C 2.542773 1.501949 0.000000 4 C 2.882098 2.487842 1.342318 0.000000 5 C 2.487662 2.882513 2.439288 1.464832 0.000000 6 C 1.501832 2.542889 2.839950 2.439234 1.342384 7 H 1.112013 2.181189 3.032115 3.376219 3.046855 8 H 2.181536 1.112215 2.127069 3.048069 3.377681 9 H 3.494753 2.202376 1.086874 2.132357 3.446419 10 H 3.955541 3.492926 2.132563 1.087236 2.184792 11 H 3.492748 3.955896 3.383854 2.184776 1.087178 12 H 2.202524 3.494740 3.924638 3.446354 2.132337 13 H 2.176077 1.107596 2.153503 3.329966 3.860073 14 H 1.107334 2.176017 3.449758 3.860137 3.330391 6 7 8 9 10 6 C 0.000000 7 H 2.126702 0.000000 8 H 3.032673 3.056986 0.000000 9 H 3.924698 3.865668 2.661128 0.000000 10 H 3.383928 4.363283 4.000675 2.507391 0.000000 11 H 2.132637 3.999457 4.364761 4.302625 2.458633 12 H 1.086892 2.661825 3.865632 5.009880 4.302730 13 H 3.449785 2.368581 1.772157 2.436007 4.239925 14 H 2.153535 1.771422 2.369186 4.340445 4.944244 11 12 13 14 11 H 0.000000 12 H 2.507384 0.000000 13 H 4.944115 4.340628 0.000000 14 H 4.240468 2.435957 2.644678 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 1.200608 0.750371 0.184695 2 6 0 1.203820 -0.745688 -0.184467 3 6 0 -0.118230 -1.419368 0.048320 4 6 0 -1.269803 -0.730421 0.080699 5 6 0 -1.272776 0.725535 -0.080285 6 6 0 -0.123756 1.418908 -0.049011 7 1 0 1.459925 0.868887 1.259535 8 1 0 1.464728 -0.863468 -1.259212 9 1 0 -0.082723 -2.500114 0.157964 10 1 0 -2.233218 -1.212628 0.226951 11 1 0 -2.238086 1.203831 -0.226459 12 1 0 -0.092514 2.499637 -0.160289 13 1 0 2.003607 -1.262562 0.381176 14 1 0 1.999101 1.270395 -0.379372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0822218 5.0082021 2.6458919 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 132.9049248459 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_PM6_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000039 -0.000075 0.005430 Ang= 0.62 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) = 0.310464594459E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 0.000004843 -0.000161020 0.000059728 2 6 0.000028949 0.000091377 -0.000047690 3 6 -0.000048809 0.000093898 0.000010915 4 6 -0.000037070 0.000034208 0.000040085 5 6 -0.000138401 -0.000028583 -0.000019849 6 6 0.000092883 -0.000099438 0.000012404 7 1 -0.000009632 0.000013317 -0.000007833 8 1 0.000007254 -0.000000851 -0.000126884 9 1 0.000021769 0.000009071 -0.000019320 10 1 -0.000026985 0.000016821 0.000012244 11 1 -0.000010817 -0.000005614 -0.000010708 12 1 0.000003980 -0.000019712 -0.000009778 13 1 0.000090229 0.000082292 0.000122579 14 1 0.000021808 -0.000025766 -0.000015892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161020 RMS 0.000058990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208957 RMS 0.000047762 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.30D-06 DEPred=-2.39D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 5.0454D-01 3.1306D-02 Trust test= 9.60D-01 RLast= 1.04D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00532 0.01217 0.01431 0.01667 0.02013 Eigenvalues --- 0.02033 0.02365 0.03477 0.03783 0.05347 Eigenvalues --- 0.05789 0.09476 0.09592 0.09713 0.12206 Eigenvalues --- 0.15900 0.15992 0.16000 0.16001 0.20369 Eigenvalues --- 0.21216 0.21940 0.25117 0.29687 0.31310 Eigenvalues --- 0.32353 0.32555 0.32892 0.34230 0.35143 Eigenvalues --- 0.35151 0.35175 0.35190 0.40363 0.53730 Eigenvalues --- 0.60949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.58874634D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94932 0.06632 -0.01564 Iteration 1 RMS(Cart)= 0.00032515 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91195 -0.00021 -0.00011 -0.00047 -0.00058 2.91136 R2 2.83805 -0.00005 -0.00003 -0.00006 -0.00009 2.83796 R3 2.10140 0.00001 -0.00003 0.00011 0.00008 2.10148 R4 2.09256 -0.00004 -0.00002 -0.00006 -0.00008 2.09248 R5 2.83827 -0.00011 -0.00009 -0.00016 -0.00025 2.83802 R6 2.10178 -0.00012 0.00012 -0.00027 -0.00015 2.10163 R7 2.09305 -0.00017 0.00003 -0.00057 -0.00054 2.09251 R8 2.53661 -0.00010 -0.00003 -0.00008 -0.00012 2.53650 R9 2.05389 -0.00001 -0.00002 0.00003 0.00001 2.05391 R10 2.76813 -0.00012 -0.00003 -0.00022 -0.00026 2.76787 R11 2.05458 -0.00003 0.00000 -0.00008 -0.00008 2.05450 R12 2.53674 -0.00016 -0.00003 -0.00019 -0.00022 2.53652 R13 2.05447 -0.00001 0.00000 -0.00004 -0.00004 2.05443 R14 2.05393 -0.00002 0.00000 -0.00005 -0.00005 2.05388 A1 1.97876 -0.00002 0.00003 -0.00016 -0.00013 1.97863 A2 1.91192 0.00001 -0.00006 0.00026 0.00020 1.91212 A3 1.90965 0.00000 -0.00006 0.00006 0.00000 1.90965 A4 1.88453 0.00000 0.00004 -0.00002 0.00001 1.88454 A5 1.92577 0.00001 0.00002 -0.00003 -0.00001 1.92576 A6 1.84851 -0.00001 0.00003 -0.00010 -0.00007 1.84844 A7 1.97851 0.00002 -0.00002 0.00022 0.00020 1.97871 A8 1.91219 0.00001 -0.00001 -0.00003 -0.00004 1.91215 A9 1.90946 -0.00002 -0.00003 0.00011 0.00007 1.90954 A10 1.88468 -0.00001 0.00002 -0.00016 -0.00014 1.88454 A11 1.92531 0.00001 -0.00004 0.00041 0.00037 1.92568 A12 1.84905 -0.00002 0.00009 -0.00060 -0.00051 1.84854 A13 2.12783 0.00000 0.00002 -0.00012 -0.00010 2.12773 A14 2.01849 0.00003 -0.00005 0.00028 0.00024 2.01873 A15 2.13643 -0.00002 0.00003 -0.00017 -0.00015 2.13629 A16 2.10509 -0.00001 0.00001 -0.00009 -0.00009 2.10500 A17 2.13626 0.00001 0.00000 0.00007 0.00006 2.13632 A18 2.04184 0.00000 0.00000 0.00003 0.00002 2.04186 A19 2.10493 0.00001 -0.00003 0.00011 0.00008 2.10501 A20 2.04188 0.00000 0.00002 -0.00006 -0.00004 2.04184 A21 2.13637 0.00000 0.00002 -0.00005 -0.00003 2.13633 A22 2.12763 0.00001 -0.00001 0.00007 0.00006 2.12769 A23 2.01885 0.00000 0.00001 -0.00002 -0.00002 2.01883 A24 2.13627 -0.00001 0.00001 -0.00005 -0.00004 2.13622 D1 -0.56939 0.00000 -0.00001 -0.00003 -0.00004 -0.56943 D2 1.53703 0.00001 0.00000 -0.00012 -0.00012 1.53692 D3 -2.72619 -0.00002 0.00008 -0.00080 -0.00072 -2.72691 D4 1.53682 0.00000 0.00002 0.00001 0.00003 1.53685 D5 -2.63994 0.00001 0.00003 -0.00007 -0.00005 -2.63999 D6 -0.61998 -0.00002 0.00011 -0.00075 -0.00065 -0.62063 D7 -2.72711 0.00000 -0.00002 0.00008 0.00006 -2.72705 D8 -0.62069 0.00001 -0.00001 -0.00001 -0.00001 -0.62070 D9 1.39927 -0.00002 0.00007 -0.00069 -0.00061 1.39866 D10 0.40909 0.00000 0.00005 -0.00034 -0.00029 0.40880 D11 -2.76357 0.00000 0.00007 -0.00050 -0.00043 -2.76400 D12 -1.71254 -0.00001 0.00008 -0.00055 -0.00047 -1.71301 D13 1.39799 -0.00001 0.00010 -0.00071 -0.00061 1.39738 D14 2.55796 -0.00001 0.00002 -0.00040 -0.00039 2.55757 D15 -0.61470 -0.00001 0.00003 -0.00056 -0.00053 -0.61523 D16 0.40733 0.00001 -0.00005 0.00065 0.00060 0.40794 D17 -2.76531 0.00001 0.00005 0.00023 0.00029 -2.76503 D18 -1.71457 0.00000 -0.00004 0.00067 0.00063 -1.71394 D19 1.39597 0.00000 0.00006 0.00025 0.00031 1.39628 D20 2.55543 0.00002 -0.00013 0.00126 0.00112 2.55655 D21 -0.61722 0.00001 -0.00003 0.00084 0.00081 -0.61641 D22 -0.02592 -0.00001 0.00006 -0.00084 -0.00077 -0.02669 D23 3.11773 0.00000 0.00006 -0.00038 -0.00032 3.11742 D24 -3.13436 -0.00001 -0.00005 -0.00040 -0.00044 -3.13480 D25 0.00930 0.00000 -0.00005 0.00006 0.00001 0.00931 D26 -0.18652 0.00001 -0.00002 0.00050 0.00048 -0.18604 D27 2.95220 0.00001 -0.00009 0.00084 0.00075 2.95295 D28 2.95311 0.00001 -0.00001 0.00007 0.00005 2.95317 D29 -0.19135 0.00000 -0.00009 0.00041 0.00032 -0.19103 D30 -0.02768 0.00000 -0.00004 0.00011 0.00007 -0.02761 D31 -3.13612 0.00000 -0.00006 0.00028 0.00023 -3.13589 D32 3.11694 0.00000 0.00004 -0.00025 -0.00021 3.11674 D33 0.00851 0.00000 0.00002 -0.00008 -0.00006 0.00845 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.546472D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5409 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.5018 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.112 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1073 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5019 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.1122 -DE/DX = -0.0001 ! ! R7 R(2,13) 1.1076 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.3423 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4648 -DE/DX = -0.0001 ! ! R11 R(4,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3424 -DE/DX = -0.0002 ! ! R13 R(5,11) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3747 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5452 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4147 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9754 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.3385 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9117 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.36 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5604 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.4042 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.9843 -DE/DX = 0.0 ! ! A11 A(3,2,13) 110.3122 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.943 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.9155 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.6509 -DE/DX = 0.0 ! ! A15 A(4,3,9) 122.4085 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.6127 -DE/DX = 0.0 ! ! A17 A(3,4,10) 122.3985 -DE/DX = 0.0 ! ! A18 A(5,4,10) 116.9886 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6036 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.9913 -DE/DX = 0.0 ! ! A21 A(6,5,11) 122.4048 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9045 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.6714 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.3991 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.6238 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 88.0656 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -156.1994 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 88.0531 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -151.2575 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -35.5225 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -156.252 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) -35.5626 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 80.1724 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 23.4389 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -158.3408 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -98.1213 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 80.099 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 146.56 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -35.2197 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 23.3385 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -158.4408 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -98.2378 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 79.9829 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 146.4153 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -35.3639 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.4852 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 178.633 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -179.5853 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 0.5329 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -10.6871 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 169.1484 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 169.2009 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -10.9636 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.586 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.6862 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 178.5876 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.4874 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205175 0.746672 -0.171740 2 6 0 -1.205700 -0.749665 0.196307 3 6 0 0.117895 -1.420519 -0.035862 4 6 0 1.268111 -0.729241 -0.066753 5 6 0 1.268029 0.726597 0.095315 6 6 0 0.117647 1.417689 0.063583 7 1 0 -1.463821 0.865468 -1.246711 8 1 0 -1.467279 -0.868767 1.270743 9 1 0 0.084648 -2.501253 -0.146338 10 1 0 2.232614 -1.209407 -0.212549 11 1 0 2.232254 1.206718 0.242661 12 1 0 0.084144 2.498270 0.175637 13 1 0 -2.003970 -1.267719 -0.370397 14 1 0 -2.005185 1.264674 0.392037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540936 0.000000 3 C 2.542773 1.501949 0.000000 4 C 2.882098 2.487842 1.342318 0.000000 5 C 2.487662 2.882513 2.439288 1.464832 0.000000 6 C 1.501832 2.542889 2.839950 2.439234 1.342384 7 H 1.112013 2.181189 3.032115 3.376219 3.046855 8 H 2.181536 1.112215 2.127069 3.048069 3.377681 9 H 3.494753 2.202376 1.086874 2.132357 3.446419 10 H 3.955541 3.492926 2.132563 1.087236 2.184792 11 H 3.492748 3.955896 3.383854 2.184776 1.087178 12 H 2.202524 3.494740 3.924638 3.446354 2.132337 13 H 2.176077 1.107596 2.153503 3.329966 3.860073 14 H 1.107334 2.176017 3.449758 3.860137 3.330391 6 7 8 9 10 6 C 0.000000 7 H 2.126702 0.000000 8 H 3.032673 3.056986 0.000000 9 H 3.924698 3.865668 2.661128 0.000000 10 H 3.383928 4.363283 4.000675 2.507391 0.000000 11 H 2.132637 3.999457 4.364761 4.302625 2.458633 12 H 1.086892 2.661825 3.865632 5.009880 4.302730 13 H 3.449785 2.368581 1.772157 2.436007 4.239925 14 H 2.153535 1.771422 2.369186 4.340445 4.944244 11 12 13 14 11 H 0.000000 12 H 2.507384 0.000000 13 H 4.944115 4.340628 0.000000 14 H 4.240468 2.435957 2.644678 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 1.200608 0.750371 0.184695 2 6 0 1.203820 -0.745688 -0.184467 3 6 0 -0.118230 -1.419368 0.048320 4 6 0 -1.269803 -0.730421 0.080699 5 6 0 -1.272776 0.725535 -0.080285 6 6 0 -0.123756 1.418908 -0.049011 7 1 0 1.459925 0.868887 1.259535 8 1 0 1.464728 -0.863468 -1.259212 9 1 0 -0.082723 -2.500114 0.157964 10 1 0 -2.233218 -1.212628 0.226951 11 1 0 -2.238086 1.203831 -0.226459 12 1 0 -0.092514 2.499637 -0.160289 13 1 0 2.003607 -1.262562 0.381176 14 1 0 1.999101 1.270395 -0.379372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0822218 5.0082021 2.6458919 ********************************************************************** 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 -- -1.07503 -0.95080 -0.94710 -0.79629 -0.75829 Alpha occ. eigenvalues -- -0.63239 -0.60665 -0.55676 -0.53170 -0.51211 Alpha occ. eigenvalues -- -0.48642 -0.46497 -0.42931 -0.41362 -0.41193 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07993 0.14672 0.15497 0.17002 Alpha virt. eigenvalues -- 0.18073 0.20114 0.21096 0.21258 0.22114 Alpha virt. eigenvalues -- 0.22421 0.22947 0.23260 0.23618 0.24155 Alpha virt. eigenvalues -- 0.24173 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07503 -0.95080 -0.94710 -0.79629 -0.75829 1 1 C 1S 0.37218 -0.39345 0.22809 -0.36231 -0.14250 2 1PX -0.08391 -0.07784 -0.08347 -0.03356 -0.18549 3 1PY -0.05431 0.07177 0.14047 -0.19053 0.16050 4 1PZ -0.02382 0.01447 -0.00008 -0.05617 -0.00528 5 2 C 1S 0.37199 -0.39138 -0.23151 0.36248 -0.14279 6 1PX -0.08414 -0.07815 0.08228 0.03416 -0.18480 7 1PY 0.05405 -0.07332 0.14013 -0.19042 -0.16104 8 1PZ 0.02386 -0.01458 -0.00019 -0.05611 0.00504 9 3 C 1S 0.36471 0.07255 -0.46994 -0.02786 0.36302 10 1PX -0.00598 -0.23066 0.03281 0.31101 0.01536 11 1PY 0.12121 0.02881 -0.00370 -0.01167 -0.14840 12 1PZ -0.01129 0.01589 0.00725 -0.04995 0.01067 13 4 C 1S 0.34943 0.41198 -0.26704 -0.28017 -0.21022 14 1PX 0.12147 -0.01900 -0.11065 0.00424 0.23681 15 1PY 0.04492 0.07042 0.18278 0.17502 -0.24165 16 1PZ -0.01274 -0.00815 -0.00238 -0.02979 0.00997 17 5 C 1S 0.34944 0.40977 0.27044 0.27998 -0.21046 18 1PX 0.12168 -0.01962 0.10972 -0.00476 0.23590 19 1PY -0.04443 -0.07201 0.18257 0.17515 0.24244 20 1PZ 0.01264 0.00807 -0.00244 -0.02989 -0.01018 21 6 C 1S 0.36482 0.06860 0.47040 0.02820 0.36311 22 1PX -0.00547 -0.23032 -0.03474 -0.31083 0.01505 23 1PY -0.12124 -0.02965 -0.00406 -0.01277 0.14846 24 1PZ 0.01144 -0.01595 0.00720 -0.04993 -0.01083 25 7 H 1S 0.14660 -0.17483 0.09928 -0.20728 -0.08268 26 8 H 1S 0.14642 -0.17387 -0.10076 0.20732 -0.08274 27 9 H 1S 0.11486 0.01613 -0.21440 -0.00127 0.25550 28 10 H 1S 0.10398 0.18215 -0.11391 -0.17481 -0.15788 29 11 H 1S 0.10399 0.18122 0.11542 0.17469 -0.15806 30 12 H 1S 0.11490 0.01436 0.21445 0.00153 0.25555 31 13 H 1S 0.13620 -0.19251 -0.10804 0.21084 -0.09715 32 14 H 1S 0.13628 -0.19355 0.10639 -0.21090 -0.09701 6 7 8 9 10 O O O O O Eigenvalues -- -0.63239 -0.60665 -0.55676 -0.53170 -0.51211 1 1 C 1S -0.01654 0.15889 -0.09262 -0.00264 -0.04647 2 1PX -0.23708 0.13176 -0.17349 -0.28110 0.16728 3 1PY -0.14519 -0.01401 -0.13028 0.28119 -0.01723 4 1PZ -0.01258 0.31016 0.38945 0.05189 0.11682 5 2 C 1S -0.01651 -0.15912 0.09258 -0.00275 0.04642 6 1PX -0.23744 -0.13193 0.17414 -0.27921 -0.16816 7 1PY 0.14414 -0.01472 -0.12957 -0.28237 -0.01873 8 1PZ 0.01271 0.30985 0.38976 -0.05204 0.11731 9 3 C 1S -0.03058 0.20398 -0.12599 0.02731 0.06128 10 1PX 0.01755 0.12301 0.03397 0.40135 -0.02354 11 1PY 0.34728 -0.17807 0.07037 -0.04374 0.46597 12 1PZ -0.03066 0.10245 0.16539 -0.07979 -0.03214 13 4 C 1S -0.04086 -0.20925 0.11556 0.00198 0.03961 14 1PX 0.32122 0.14072 -0.16108 -0.22171 0.29754 15 1PY 0.18904 0.10388 -0.03975 0.33051 0.01801 16 1PZ -0.03529 0.02550 0.15489 -0.04127 -0.04538 17 5 C 1S -0.04094 0.20921 -0.11557 0.00196 -0.03961 18 1PX 0.32205 -0.14102 0.16130 -0.21938 -0.29827 19 1PY -0.18777 0.10357 -0.03845 -0.33145 0.01557 20 1PZ 0.03535 0.02560 0.15464 0.04198 -0.04535 21 6 C 1S -0.03051 -0.20395 0.12597 0.02759 -0.06112 22 1PX 0.01887 -0.12248 -0.03467 0.40115 0.02321 23 1PY -0.34719 -0.17840 0.07054 0.04394 0.46616 24 1PZ 0.03106 0.10287 0.16501 0.08003 -0.03285 25 7 H 1S -0.06579 0.29268 0.17940 0.00776 0.08640 26 8 H 1S -0.06599 -0.29263 -0.17937 0.00779 -0.08697 27 9 H 1S -0.24142 0.23262 -0.10333 0.05407 -0.31607 28 10 H 1S -0.26172 -0.21550 0.18713 0.03774 -0.18076 29 11 H 1S -0.26182 0.21548 -0.18696 0.03702 0.18080 30 12 H 1S -0.24140 -0.23263 0.10337 0.05311 0.31632 31 13 H 1S -0.16276 -0.02861 0.31731 -0.07110 -0.01679 32 14 H 1S -0.16309 0.02868 -0.31695 -0.07153 0.01692 11 12 13 14 15 O O O O O Eigenvalues -- -0.48642 -0.46497 -0.42931 -0.41362 -0.41193 1 1 C 1S -0.08634 -0.00621 0.01227 0.00196 -0.01451 2 1PX 0.30785 -0.02535 -0.38996 -0.05471 0.04439 3 1PY 0.36801 0.09152 0.02944 0.38230 0.03555 4 1PZ 0.04488 0.48298 -0.01733 -0.11444 -0.14997 5 2 C 1S -0.08621 -0.00596 -0.01224 0.00268 0.01443 6 1PX 0.30915 -0.02474 0.39003 -0.05608 -0.04196 7 1PY -0.36680 -0.09172 0.03001 -0.38052 0.05269 8 1PZ -0.04470 -0.48291 -0.01671 0.10736 -0.15472 9 3 C 1S -0.01141 -0.02639 -0.02623 0.00358 0.02365 10 1PX -0.09245 -0.09916 -0.36435 0.05705 0.03017 11 1PY -0.03167 0.03995 -0.08651 0.31129 0.05025 12 1PZ -0.00171 -0.22085 0.07224 0.01127 0.37236 13 4 C 1S 0.06577 -0.00467 -0.03302 -0.01192 -0.01083 14 1PX 0.23706 0.01086 0.29540 -0.02524 0.07616 15 1PY 0.27349 -0.14339 -0.01435 -0.32540 0.07376 16 1PZ -0.05058 -0.08858 -0.02283 0.07341 0.53971 17 5 C 1S 0.06573 -0.00487 0.03301 -0.01144 0.01151 18 1PX 0.23836 0.00987 -0.29531 -0.02930 -0.07489 19 1PY -0.27252 0.14347 -0.01490 0.32827 0.05907 20 1PZ 0.05065 0.08870 -0.02269 -0.04941 0.54234 21 6 C 1S -0.01141 -0.02644 0.02621 0.00247 -0.02372 22 1PX -0.09279 -0.09894 0.36469 0.05604 -0.03285 23 1PY 0.03135 -0.03916 -0.08563 -0.30839 0.06443 24 1PZ 0.00176 0.22109 0.07229 0.00571 0.37221 25 7 H 1S 0.07096 0.36248 -0.07740 -0.06977 -0.11762 26 8 H 1S 0.07116 0.36253 0.07737 -0.06434 0.12040 27 9 H 1S 0.01842 -0.07113 0.05346 -0.27226 0.00543 28 10 H 1S -0.22435 0.02952 -0.24224 0.14762 -0.03136 29 11 H 1S -0.22451 0.02969 0.24244 0.14838 0.02473 30 12 H 1S 0.01842 -0.07049 -0.05401 -0.27217 0.00677 31 13 H 1S 0.23866 -0.17596 0.20934 0.16383 -0.10949 32 14 H 1S 0.23885 -0.17585 -0.20886 0.16910 0.10197 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07993 0.14672 0.15497 1 1 C 1S -0.01278 -0.02394 0.00904 -0.11271 -0.13846 2 1PX -0.01448 0.00079 0.00357 -0.12524 0.41407 3 1PY 0.04015 0.04852 -0.01979 0.57411 -0.12547 4 1PZ 0.16645 -0.01308 -0.00298 0.07725 0.07856 5 2 C 1S -0.01293 0.02403 0.00913 0.11231 -0.13884 6 1PX -0.01412 -0.00103 0.00365 0.12386 0.41385 7 1PY -0.04030 0.04868 0.02025 0.57493 0.12553 8 1PZ -0.16649 -0.01302 0.00301 0.07709 -0.07835 9 3 C 1S -0.01015 -0.00177 -0.00827 0.08868 0.18851 10 1PX 0.04700 0.06782 -0.02706 0.11909 0.39892 11 1PY 0.04265 0.05646 -0.04856 0.16505 0.15582 12 1PZ 0.50395 0.54964 -0.42525 -0.07012 -0.04824 13 4 C 1S 0.00154 0.00100 0.00045 0.04285 -0.01234 14 1PX 0.03051 -0.04224 0.05713 -0.01227 0.11580 15 1PY 0.04751 -0.04449 0.05966 0.20426 -0.01871 16 1PZ 0.41930 -0.41477 0.54850 -0.00427 -0.02033 17 5 C 1S 0.00154 -0.00102 0.00016 -0.04291 -0.01227 18 1PX 0.03043 0.04223 0.05710 0.01163 0.11564 19 1PY -0.04762 -0.04465 -0.05932 0.20438 0.01878 20 1PZ -0.41941 -0.41486 -0.54844 -0.00389 0.02023 21 6 C 1S -0.01016 0.00179 -0.00826 -0.08820 0.18860 22 1PX 0.04707 -0.06793 -0.02729 -0.11876 0.39953 23 1PY -0.04324 0.05698 0.04911 0.16405 -0.15449 24 1PZ -0.50395 0.54966 0.42504 -0.07068 0.04849 25 7 H 1S 0.15993 -0.08550 -0.07689 -0.02003 -0.06991 26 8 H 1S 0.15989 0.08542 -0.07688 0.02003 -0.07003 27 9 H 1S 0.00323 0.00759 0.00722 0.15719 -0.00710 28 10 H 1S 0.01072 0.01356 0.01837 0.07498 0.16270 29 11 H 1S 0.01086 -0.01367 0.01840 -0.07462 0.16274 30 12 H 1S 0.00317 -0.00766 0.00694 -0.15718 -0.00674 31 13 H 1S -0.08621 -0.05972 0.04051 0.08559 -0.14319 32 14 H 1S -0.08609 0.05955 0.04035 -0.08591 -0.14271 21 22 23 24 25 V V V V V Eigenvalues -- 0.17002 0.18073 0.20114 0.21096 0.21258 1 1 C 1S 0.25636 -0.10156 0.04381 0.14691 -0.05440 2 1PX -0.26851 0.26799 -0.21410 0.00351 -0.16329 3 1PY -0.24317 -0.10092 -0.07857 0.12515 -0.05938 4 1PZ -0.20665 0.11166 0.38252 -0.21920 0.18895 5 2 C 1S -0.25621 0.10146 -0.04374 0.14722 -0.05496 6 1PX 0.26943 -0.26760 0.21409 0.00414 -0.16335 7 1PY -0.24234 -0.10190 -0.07786 -0.12505 0.05873 8 1PZ -0.20610 0.11146 0.38334 0.21952 -0.18875 9 3 C 1S 0.10611 -0.13974 0.01499 -0.23459 -0.28200 10 1PX 0.18731 -0.33434 0.09058 0.13858 0.07023 11 1PY 0.14860 0.02581 -0.01962 -0.30042 0.07570 12 1PZ -0.00213 0.02548 -0.07183 -0.00380 0.01955 13 4 C 1S 0.18634 0.15571 0.06273 0.16932 -0.04994 14 1PX 0.05069 -0.11460 0.05986 0.32019 0.29419 15 1PY 0.35380 0.42321 0.02587 -0.10171 0.00581 16 1PZ -0.05445 -0.03663 0.01406 -0.01552 -0.05783 17 5 C 1S -0.18628 -0.15562 -0.06303 0.16990 -0.04978 18 1PX -0.05214 0.11309 -0.06054 0.31990 0.29402 19 1PY 0.35362 0.42373 0.02546 0.10279 -0.00440 20 1PZ -0.05441 -0.03674 0.01400 0.01538 0.05762 21 6 C 1S -0.10637 0.13973 -0.01484 -0.23485 -0.28229 22 1PX -0.18814 0.33451 -0.09105 0.13766 0.07047 23 1PY 0.14802 0.02716 -0.02055 0.30113 -0.07563 24 1PZ -0.00236 0.02527 -0.07168 0.00328 -0.01938 25 7 H 1S 0.12301 -0.10239 -0.37248 0.10093 -0.10971 26 8 H 1S -0.12280 0.10249 0.37283 0.10082 -0.10887 27 9 H 1S 0.06709 0.17816 -0.02568 -0.10638 0.27609 28 10 H 1S 0.08291 -0.04925 0.01314 0.10606 0.29909 29 11 H 1S -0.08300 0.04934 -0.01336 0.10576 0.29867 30 12 H 1S -0.06703 -0.17821 0.02606 -0.10635 0.27650 31 13 H 1S 0.00339 0.00066 -0.37076 -0.27475 0.26572 32 14 H 1S -0.00346 -0.00077 0.37036 -0.27423 0.26558 26 27 28 29 30 V V V V V Eigenvalues -- 0.22114 0.22421 0.22947 0.23260 0.23618 1 1 C 1S -0.18469 -0.14384 0.23842 0.19776 0.32609 2 1PX -0.03048 0.02060 0.12119 0.10643 0.17952 3 1PY 0.01223 0.02738 0.14490 0.11532 -0.01866 4 1PZ -0.03808 -0.35443 0.05680 0.02167 0.04438 5 2 C 1S 0.18650 -0.14361 0.24158 -0.19642 -0.32546 6 1PX 0.03053 0.01964 0.12350 -0.10600 -0.17896 7 1PY 0.01198 -0.02700 -0.14506 0.11416 -0.01952 8 1PZ -0.04057 0.35383 -0.05715 0.02123 0.04345 9 3 C 1S -0.30329 -0.04447 -0.20009 0.13884 -0.21955 10 1PX 0.20377 -0.09231 -0.02073 0.11827 0.13182 11 1PY -0.04754 0.24718 0.23608 -0.24909 0.16080 12 1PZ -0.01191 -0.06633 -0.01280 0.01575 -0.02872 13 4 C 1S 0.37849 -0.15323 0.10987 0.27955 -0.00511 14 1PX 0.08015 -0.01371 -0.09932 -0.12270 0.15814 15 1PY -0.13429 0.08477 -0.10523 0.07695 -0.15325 16 1PZ 0.01027 0.01385 0.01879 0.00120 0.00748 17 5 C 1S -0.37749 -0.15572 0.11291 -0.27748 0.00823 18 1PX -0.07923 -0.01380 -0.09928 0.12165 -0.15842 19 1PY -0.13392 -0.08623 0.10564 0.07909 -0.15148 20 1PZ 0.01074 -0.01370 -0.01890 0.00095 0.00734 21 6 C 1S 0.30266 -0.04218 -0.20133 -0.14061 0.21760 22 1PX -0.20319 -0.09290 -0.01743 -0.11637 -0.13062 23 1PY -0.04731 -0.24748 -0.23522 -0.25069 0.15948 24 1PZ -0.01234 0.06668 0.01323 0.01622 -0.02875 25 7 H 1S 0.16547 0.38924 -0.22096 -0.17166 -0.26721 26 8 H 1S -0.16884 0.38858 -0.22377 0.17038 0.26609 27 9 H 1S 0.18341 0.25514 0.34844 -0.30762 0.26777 28 10 H 1S -0.28665 0.12954 -0.20023 -0.26193 0.06175 29 11 H 1S 0.28604 0.13171 -0.20244 0.25931 -0.06544 30 12 H 1S -0.18390 0.25354 0.34842 0.30983 -0.26583 31 13 H 1S -0.12786 -0.11010 -0.24976 0.22097 0.27041 32 14 H 1S 0.12787 -0.11067 -0.24693 -0.22257 -0.27098 31 32 V V Eigenvalues -- 0.24155 0.24173 1 1 C 1S -0.08621 0.24342 2 1PX 0.11441 0.06935 3 1PY 0.05328 0.13281 4 1PZ 0.00264 0.04985 5 2 C 1S 0.10253 0.23422 6 1PX -0.10949 0.07602 7 1PY 0.04359 -0.13558 8 1PZ -0.00051 -0.04955 9 3 C 1S -0.12886 0.12680 10 1PX 0.06276 -0.26335 11 1PY -0.30247 -0.00056 12 1PZ 0.02504 0.03498 13 4 C 1S 0.05438 -0.30348 14 1PX 0.44038 0.03933 15 1PY 0.15913 0.22318 16 1PZ -0.04929 -0.03424 17 5 C 1S -0.07500 -0.29947 18 1PX -0.43735 0.06977 19 1PY 0.14173 -0.23369 20 1PZ -0.04673 0.03770 21 6 C 1S 0.13731 0.11829 22 1PX -0.07954 -0.25939 23 1PY -0.30203 0.02051 24 1PZ 0.02301 -0.03670 25 7 H 1S 0.02600 -0.19376 26 8 H 1S -0.03883 -0.18936 27 9 H 1S -0.15908 -0.07664 28 10 H 1S 0.34759 0.30928 29 11 H 1S -0.32570 0.33242 30 12 H 1S 0.15344 -0.08790 31 13 H 1S 0.01325 -0.19469 32 14 H 1S -0.02691 -0.19590 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08242 2 1PX 0.04214 1.03785 3 1PY 0.01957 0.03340 1.00242 4 1PZ 0.01423 -0.01899 -0.02137 1.13441 5 2 C 1S 0.20041 -0.02523 -0.42683 -0.10616 1.08252 6 1PX -0.02705 0.08714 0.02373 0.00241 0.04229 7 1PY 0.42676 -0.02042 -0.69742 -0.19369 -0.01946 8 1PZ 0.10605 -0.00158 -0.19354 0.01867 -0.01427 9 3 C 1S 0.00131 0.00703 0.00399 -0.00649 0.23047 10 1PX 0.00096 0.01100 0.01420 -0.00093 0.37018 11 1PY -0.00605 -0.00877 0.01582 0.00451 0.21411 12 1PZ 0.00306 -0.01311 -0.01469 0.02136 -0.06803 13 4 C 1S -0.02509 0.02165 0.00866 0.00873 0.00015 14 1PX -0.01513 0.00143 0.01963 0.00558 -0.01142 15 1PY -0.01628 0.02826 -0.01542 0.00471 -0.00318 16 1PZ -0.01722 -0.00127 0.03501 -0.00233 0.00676 17 5 C 1S 0.00014 0.00919 0.00283 -0.00259 -0.02508 18 1PX -0.01143 0.02709 -0.01780 0.00973 -0.01519 19 1PY 0.00312 0.01498 0.00774 -0.00804 0.01625 20 1PZ -0.00680 0.01045 0.00040 -0.06767 0.01732 21 6 C 1S 0.23054 -0.43418 0.19524 -0.08582 0.00131 22 1PX 0.37103 -0.53606 0.29220 -0.13188 0.00094 23 1PY -0.21267 0.32460 -0.06744 0.07608 0.00605 24 1PZ 0.06816 -0.11363 0.04167 0.12741 -0.00306 25 7 H 1S 0.50003 0.17947 0.07003 0.81972 0.00095 26 8 H 1S 0.00093 -0.00278 0.00224 0.01224 0.50011 27 9 H 1S 0.03095 -0.00179 -0.05993 -0.01302 -0.02163 28 10 H 1S 0.00954 -0.00576 -0.00297 -0.00205 0.04463 29 11 H 1S 0.04463 -0.07572 0.03369 -0.01461 0.00953 30 12 H 1S -0.02164 0.02837 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25 7 H 1S -0.00276 -0.00220 -0.01220 0.00300 0.00936 26 8 H 1S 0.18069 -0.06959 -0.81946 0.00144 -0.00436 27 9 H 1S 0.02833 0.01005 -0.01045 0.57190 0.02551 28 10 H 1S -0.07563 -0.03399 0.01454 -0.01908 0.01109 29 11 H 1S -0.00577 0.00296 0.00204 0.03723 -0.04274 30 12 H 1S -0.00204 0.05991 0.01301 0.00971 0.00353 31 13 H 1S 0.59322 -0.38337 0.45584 -0.00633 0.00298 32 14 H 1S 0.00839 -0.00797 0.00166 0.03492 0.04232 11 12 13 14 15 11 1PY 1.05067 12 1PZ -0.00396 0.99195 13 4 C 1S 0.27129 0.01011 1.10381 14 1PX 0.33508 0.09575 -0.06267 1.04203 15 1PY -0.05960 0.07968 -0.02549 0.03111 0.99246 16 1PZ 0.07951 0.93351 0.00594 -0.00719 0.00239 17 5 C 1S -0.01014 0.00253 0.26150 0.01052 0.47043 18 1PX 0.00910 -0.01099 0.01241 0.08342 0.00342 19 1PY 0.01603 -0.00024 -0.47039 -0.00039 -0.66743 20 1PZ -0.00570 -0.00942 0.05201 0.00476 0.10358 21 6 C 1S -0.01736 -0.00538 0.00144 -0.00691 -0.00459 22 1PX -0.00270 0.04140 0.00209 0.00872 0.01904 23 1PY 0.00856 -0.02046 0.01015 -0.00913 0.01605 24 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0.01209 28 10 H 1S 0.10627 -0.01846 -0.00241 0.02392 0.00360 29 11 H 1S -0.00367 0.57202 -0.70791 0.35275 -0.10625 30 12 H 1S -0.01199 -0.01903 -0.01910 -0.00722 -0.00105 31 13 H 1S -0.06756 0.00738 0.00417 -0.00364 -0.00822 32 14 H 1S 0.00819 0.03143 0.02958 0.03005 0.06734 21 22 23 24 25 21 6 C 1S 1.11358 22 1PX 0.01185 0.97395 23 1PY 0.06109 0.00688 1.05071 24 1PZ -0.00693 0.00204 -0.00398 0.99192 25 7 H 1S 0.00148 -0.00436 0.00591 0.04355 0.85622 26 8 H 1S 0.00302 0.00938 -0.00553 -0.02852 0.06232 27 9 H 1S 0.00971 0.00355 -0.00513 -0.00418 0.00134 28 10 H 1S 0.03724 -0.04266 -0.02860 -0.02034 0.00480 29 11 H 1S -0.01908 0.01105 0.01487 0.00119 -0.00184 30 12 H 1S 0.57191 0.02245 0.79457 -0.08163 0.01379 31 13 H 1S 0.03492 0.04241 -0.02367 0.02775 -0.02181 32 14 H 1S -0.00635 0.00294 0.00274 -0.02991 0.02219 26 27 28 29 30 26 8 H 1S 0.85622 27 9 H 1S 0.01373 0.86605 28 10 H 1S -0.00187 -0.01486 0.85856 29 11 H 1S 0.00482 -0.01297 -0.01066 0.85855 30 12 H 1S 0.00133 0.01146 -0.01298 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0.00000 0.00000 1.04227 19 1PY 0.00000 0.00000 0.00000 0.99221 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02859 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11358 22 1PX 0.00000 0.97395 23 1PY 0.00000 0.00000 1.05071 24 1PZ 0.00000 0.00000 0.00000 0.99192 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85622 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85622 27 9 H 1S 0.00000 0.86605 28 10 H 1S 0.00000 0.00000 0.85856 29 11 H 1S 0.00000 0.00000 0.00000 0.85855 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86502 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.08242 2 1PX 1.03785 3 1PY 1.00242 4 1PZ 1.13441 5 2 C 1S 1.08252 6 1PX 1.03807 7 1PY 1.00209 8 1PZ 1.13435 9 3 C 1S 1.11359 10 1PX 0.97402 11 1PY 1.05067 12 1PZ 0.99195 13 4 C 1S 1.10381 14 1PX 1.04203 15 1PY 0.99246 16 1PZ 1.02855 17 5 C 1S 1.10383 18 1PX 1.04227 19 1PY 0.99221 20 1PZ 1.02859 21 6 C 1S 1.11358 22 1PX 0.97395 23 1PY 1.05071 24 1PZ 0.99192 25 7 H 1S 0.85622 26 8 H 1S 0.85622 27 9 H 1S 0.86605 28 10 H 1S 0.85856 29 11 H 1S 0.85855 30 12 H 1S 0.86605 31 13 H 1S 0.86502 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257027 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130230 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166858 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856224 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856221 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866053 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858559 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858553 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866047 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.865019 0.000000 14 H 0.000000 0.865050 Mulliken charges: 1 1 C -0.257103 2 C -0.257027 3 C -0.130230 4 C -0.166858 5 C -0.166901 6 C -0.130156 7 H 0.143776 8 H 0.143779 9 H 0.133947 10 H 0.141441 11 H 0.141447 12 H 0.133953 13 H 0.134981 14 H 0.134950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021623 2 C 0.021734 3 C 0.003717 4 C -0.025416 5 C -0.025454 6 C 0.003797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7500 Y= 0.0011 Z= 0.0001 Tot= 0.7500 N-N= 1.329049248459D+02 E-N=-2.262762672033D+02 KE=-1.967656646984D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075027 -1.082951 2 O -0.950804 -0.960561 3 O -0.947103 -0.948050 4 O -0.796287 -0.790540 5 O -0.758294 -0.750678 6 O -0.632385 -0.618300 7 O -0.606646 -0.625517 8 O -0.556764 -0.567601 9 O -0.531700 -0.461629 10 O -0.512111 -0.499119 11 O -0.486421 -0.475818 12 O -0.464967 -0.476004 13 O -0.429314 -0.414632 14 O -0.413615 -0.410143 15 O -0.411931 -0.412522 16 O -0.324094 -0.344219 17 V 0.021341 -0.265263 18 V 0.079925 -0.225150 19 V 0.146716 -0.177350 20 V 0.154974 -0.185528 21 V 0.170023 -0.185001 22 V 0.180735 -0.164221 23 V 0.201140 -0.229374 24 V 0.210964 -0.180683 25 V 0.212582 -0.222985 26 V 0.221144 -0.228061 27 V 0.224211 -0.209796 28 V 0.229473 -0.228359 29 V 0.232602 -0.219069 30 V 0.236184 -0.211520 31 V 0.241551 -0.159710 32 V 0.241728 -0.195335 Total kinetic energy from orbitals=-1.967656646984D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C6H8|ZW4415|13-Mar-2018|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,-1.205174944,0.7466717162,-0.1717403 437|C,-1.2056996466,-0.7496650587,0.1963072499|C,0.1178948407,-1.42051 94469,-0.0358616486|C,1.2681112178,-0.7292413736,-0.0667531988|C,1.268 0292008,0.7265970651,0.095314874|C,0.1176470643,1.4176885865,0.0635827 962|H,-1.4638214541,0.8654684864,-1.2467113655|H,-1.4672789839,-0.8687 674459,1.2707430818|H,0.0846476069,-2.5012528706,-0.1463384208|H,2.232 6144659,-1.2094073135,-0.2125486804|H,2.2322540847,1.206718067,0.24266 10707|H,0.0841443248,2.4982697883,0.1756372106|H,-2.0039703305,-1.2677 191614,-0.3703965484|H,-2.0051854468,1.2646744813,0.3920368431||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.0310465|RMSD=5.891e-009|RMSF=5.899e- 005|Dipole=-0.2950803,-0.0001475,-0.0003032|PG=C01 [X(C6H8)]||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:53:20 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_PM6_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.205174944,0.7466717162,-0.1717403437 C,0,-1.2056996466,-0.7496650587,0.1963072499 C,0,0.1178948407,-1.4205194469,-0.0358616486 C,0,1.2681112178,-0.7292413736,-0.0667531988 C,0,1.2680292008,0.7265970651,0.095314874 C,0,0.1176470643,1.4176885865,0.0635827962 H,0,-1.4638214541,0.8654684864,-1.2467113655 H,0,-1.4672789839,-0.8687674459,1.2707430818 H,0,0.0846476069,-2.5012528706,-0.1463384208 H,0,2.2326144659,-1.2094073135,-0.2125486804 H,0,2.2322540847,1.206718067,0.2426610707 H,0,0.0841443248,2.4982697883,0.1756372106 H,0,-2.0039703305,-1.2677191614,-0.3703965484 H,0,-2.0051854468,1.2646744813,0.3920368431 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5409 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5018 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.112 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1073 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5019 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1122 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1076 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3423 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4648 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3424 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.3747 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5452 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4147 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.9754 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.3385 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 105.9117 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.36 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5604 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.4042 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.9843 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 110.3122 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 105.943 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.9155 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.6509 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 122.4085 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.6127 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 122.3985 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 116.9886 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.6036 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 116.9913 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 122.4048 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9045 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 115.6714 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 122.3991 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.6238 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 88.0656 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -156.1994 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 88.0531 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -151.2575 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -35.5225 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -156.252 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) -35.5626 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 80.1724 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 23.4389 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -158.3408 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -98.1213 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 80.099 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,5) 146.56 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,12) -35.2197 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 23.3385 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -158.4408 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -98.2378 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 79.9829 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) 146.4153 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,9) -35.3639 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -1.4852 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) 178.633 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) -179.5853 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) 0.5329 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -10.6871 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 169.1484 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) 169.2009 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) -10.9636 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.586 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -179.6862 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 178.5876 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 0.4874 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205175 0.746672 -0.171740 2 6 0 -1.205700 -0.749665 0.196307 3 6 0 0.117895 -1.420519 -0.035862 4 6 0 1.268111 -0.729241 -0.066753 5 6 0 1.268029 0.726597 0.095315 6 6 0 0.117647 1.417689 0.063583 7 1 0 -1.463821 0.865468 -1.246711 8 1 0 -1.467279 -0.868767 1.270743 9 1 0 0.084648 -2.501253 -0.146338 10 1 0 2.232614 -1.209407 -0.212549 11 1 0 2.232254 1.206718 0.242661 12 1 0 0.084144 2.498270 0.175637 13 1 0 -2.003970 -1.267719 -0.370397 14 1 0 -2.005185 1.264674 0.392037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540936 0.000000 3 C 2.542773 1.501949 0.000000 4 C 2.882098 2.487842 1.342318 0.000000 5 C 2.487662 2.882513 2.439288 1.464832 0.000000 6 C 1.501832 2.542889 2.839950 2.439234 1.342384 7 H 1.112013 2.181189 3.032115 3.376219 3.046855 8 H 2.181536 1.112215 2.127069 3.048069 3.377681 9 H 3.494753 2.202376 1.086874 2.132357 3.446419 10 H 3.955541 3.492926 2.132563 1.087236 2.184792 11 H 3.492748 3.955896 3.383854 2.184776 1.087178 12 H 2.202524 3.494740 3.924638 3.446354 2.132337 13 H 2.176077 1.107596 2.153503 3.329966 3.860073 14 H 1.107334 2.176017 3.449758 3.860137 3.330391 6 7 8 9 10 6 C 0.000000 7 H 2.126702 0.000000 8 H 3.032673 3.056986 0.000000 9 H 3.924698 3.865668 2.661128 0.000000 10 H 3.383928 4.363283 4.000675 2.507391 0.000000 11 H 2.132637 3.999457 4.364761 4.302625 2.458633 12 H 1.086892 2.661825 3.865632 5.009880 4.302730 13 H 3.449785 2.368581 1.772157 2.436007 4.239925 14 H 2.153535 1.771422 2.369186 4.340445 4.944244 11 12 13 14 11 H 0.000000 12 H 2.507384 0.000000 13 H 4.944115 4.340628 0.000000 14 H 4.240468 2.435957 2.644678 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 1.200608 0.750371 0.184695 2 6 0 1.203820 -0.745688 -0.184467 3 6 0 -0.118230 -1.419368 0.048320 4 6 0 -1.269803 -0.730421 0.080699 5 6 0 -1.272776 0.725535 -0.080285 6 6 0 -0.123756 1.418908 -0.049011 7 1 0 1.459925 0.868887 1.259535 8 1 0 1.464728 -0.863468 -1.259212 9 1 0 -0.082723 -2.500114 0.157964 10 1 0 -2.233218 -1.212628 0.226951 11 1 0 -2.238086 1.203831 -0.226459 12 1 0 -0.092514 2.499637 -0.160289 13 1 0 2.003607 -1.262562 0.381176 14 1 0 1.999101 1.270395 -0.379372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0822218 5.0082021 2.6458919 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.268819527703 1.417994819686 0.349022938171 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 2.274890775580 -1.409146724637 -0.348592144270 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 C3 Shell 3 SP 6 bf 9 - 12 -0.223421756465 -2.682216404130 0.091312480193 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 C4 Shell 4 SP 6 bf 13 - 16 -2.399579821813 -1.380295092712 0.152498154361 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 C5 Shell 5 SP 6 bf 17 - 20 -2.405198997388 1.371062401115 -0.151717511091 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 C6 Shell 6 SP 6 bf 21 - 24 -0.233864171562 2.681347774639 -0.092616854450 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.758858739582 1.641958597339 2.380176690341 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 H8 Shell 8 S 6 bf 26 - 26 2.767935628835 -1.631717466879 -2.379565553936 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.156323047923 -4.724531043136 0.298509384101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -4.220170366956 -2.291534668479 0.428875778433 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 H11 Shell 11 S 6 bf 29 - 29 -4.229370087998 2.274910607196 -0.427946228430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.174825956347 4.723629910496 -0.302901854920 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.786269042091 -2.385895541525 0.720318674232 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.777752712388 2.400698961218 -0.716909267297 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 132.9049248459 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\Reactant\Zinan_Wang_EX2_REACT1_OPT_PM6_MO.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) = 0.310464594455E-01 A.U. after 2 cycles NFock= 1 Conv=0.69D-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=1.03D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.37D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.33D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.71D-06 Max=6.22D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.34D-07 Max=1.09D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=3.52D-08 Max=1.84D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=6.35D-09 Max=3.34D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.27 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 -- -1.07503 -0.95080 -0.94710 -0.79629 -0.75829 Alpha occ. eigenvalues -- -0.63239 -0.60665 -0.55676 -0.53170 -0.51211 Alpha occ. eigenvalues -- -0.48642 -0.46497 -0.42931 -0.41362 -0.41193 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07993 0.14672 0.15497 0.17002 Alpha virt. eigenvalues -- 0.18073 0.20114 0.21096 0.21258 0.22114 Alpha virt. eigenvalues -- 0.22421 0.22947 0.23260 0.23618 0.24155 Alpha virt. eigenvalues -- 0.24173 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07503 -0.95080 -0.94710 -0.79629 -0.75829 1 1 C 1S 0.37218 -0.39345 0.22809 -0.36231 -0.14250 2 1PX -0.08391 -0.07784 -0.08347 -0.03356 -0.18549 3 1PY -0.05431 0.07177 0.14047 -0.19053 0.16050 4 1PZ -0.02382 0.01447 -0.00008 -0.05617 -0.00528 5 2 C 1S 0.37199 -0.39138 -0.23151 0.36248 -0.14279 6 1PX -0.08414 -0.07815 0.08228 0.03416 -0.18480 7 1PY 0.05405 -0.07332 0.14013 -0.19042 -0.16104 8 1PZ 0.02386 -0.01458 -0.00019 -0.05611 0.00504 9 3 C 1S 0.36471 0.07255 -0.46994 -0.02786 0.36302 10 1PX -0.00598 -0.23066 0.03281 0.31101 0.01536 11 1PY 0.12121 0.02881 -0.00370 -0.01167 -0.14840 12 1PZ -0.01129 0.01589 0.00725 -0.04995 0.01067 13 4 C 1S 0.34943 0.41198 -0.26704 -0.28017 -0.21022 14 1PX 0.12147 -0.01900 -0.11065 0.00424 0.23681 15 1PY 0.04492 0.07042 0.18278 0.17502 -0.24165 16 1PZ -0.01274 -0.00815 -0.00238 -0.02979 0.00997 17 5 C 1S 0.34944 0.40977 0.27044 0.27998 -0.21046 18 1PX 0.12168 -0.01962 0.10972 -0.00476 0.23590 19 1PY -0.04443 -0.07201 0.18257 0.17515 0.24244 20 1PZ 0.01264 0.00807 -0.00244 -0.02989 -0.01018 21 6 C 1S 0.36482 0.06860 0.47040 0.02820 0.36311 22 1PX -0.00547 -0.23032 -0.03474 -0.31083 0.01505 23 1PY -0.12124 -0.02965 -0.00406 -0.01277 0.14846 24 1PZ 0.01144 -0.01595 0.00720 -0.04993 -0.01083 25 7 H 1S 0.14660 -0.17483 0.09928 -0.20728 -0.08268 26 8 H 1S 0.14642 -0.17387 -0.10076 0.20732 -0.08274 27 9 H 1S 0.11486 0.01613 -0.21440 -0.00127 0.25550 28 10 H 1S 0.10398 0.18215 -0.11391 -0.17481 -0.15788 29 11 H 1S 0.10399 0.18122 0.11542 0.17469 -0.15806 30 12 H 1S 0.11490 0.01436 0.21445 0.00153 0.25555 31 13 H 1S 0.13620 -0.19251 -0.10804 0.21084 -0.09715 32 14 H 1S 0.13628 -0.19355 0.10639 -0.21090 -0.09701 6 7 8 9 10 O O O O O Eigenvalues -- -0.63239 -0.60665 -0.55676 -0.53170 -0.51211 1 1 C 1S -0.01654 0.15889 -0.09262 -0.00264 -0.04647 2 1PX -0.23708 0.13176 -0.17349 -0.28110 0.16728 3 1PY -0.14519 -0.01401 -0.13028 0.28119 -0.01723 4 1PZ -0.01258 0.31016 0.38945 0.05189 0.11682 5 2 C 1S -0.01651 -0.15912 0.09258 -0.00275 0.04642 6 1PX -0.23744 -0.13193 0.17414 -0.27921 -0.16816 7 1PY 0.14414 -0.01472 -0.12957 -0.28237 -0.01873 8 1PZ 0.01271 0.30985 0.38976 -0.05204 0.11731 9 3 C 1S -0.03058 0.20398 -0.12599 0.02731 0.06128 10 1PX 0.01755 0.12301 0.03397 0.40135 -0.02354 11 1PY 0.34728 -0.17807 0.07037 -0.04374 0.46597 12 1PZ -0.03066 0.10245 0.16539 -0.07979 -0.03214 13 4 C 1S -0.04086 -0.20925 0.11556 0.00198 0.03961 14 1PX 0.32122 0.14072 -0.16108 -0.22171 0.29754 15 1PY 0.18904 0.10388 -0.03975 0.33051 0.01801 16 1PZ -0.03529 0.02550 0.15489 -0.04127 -0.04538 17 5 C 1S -0.04094 0.20921 -0.11557 0.00196 -0.03961 18 1PX 0.32205 -0.14102 0.16130 -0.21938 -0.29827 19 1PY -0.18777 0.10357 -0.03845 -0.33145 0.01557 20 1PZ 0.03535 0.02560 0.15464 0.04198 -0.04535 21 6 C 1S -0.03051 -0.20395 0.12597 0.02759 -0.06112 22 1PX 0.01887 -0.12248 -0.03467 0.40115 0.02321 23 1PY -0.34719 -0.17840 0.07054 0.04394 0.46616 24 1PZ 0.03106 0.10287 0.16501 0.08003 -0.03285 25 7 H 1S -0.06579 0.29268 0.17940 0.00776 0.08640 26 8 H 1S -0.06599 -0.29263 -0.17937 0.00779 -0.08697 27 9 H 1S -0.24142 0.23262 -0.10333 0.05407 -0.31607 28 10 H 1S -0.26172 -0.21550 0.18713 0.03774 -0.18076 29 11 H 1S -0.26182 0.21548 -0.18696 0.03702 0.18080 30 12 H 1S -0.24140 -0.23263 0.10337 0.05311 0.31632 31 13 H 1S -0.16276 -0.02861 0.31731 -0.07110 -0.01679 32 14 H 1S -0.16309 0.02868 -0.31695 -0.07153 0.01692 11 12 13 14 15 O O O O O Eigenvalues -- -0.48642 -0.46497 -0.42931 -0.41362 -0.41193 1 1 C 1S -0.08634 -0.00621 0.01227 0.00196 -0.01451 2 1PX 0.30785 -0.02535 -0.38996 -0.05471 0.04439 3 1PY 0.36801 0.09152 0.02944 0.38230 0.03555 4 1PZ 0.04488 0.48298 -0.01733 -0.11444 -0.14997 5 2 C 1S -0.08621 -0.00596 -0.01224 0.00268 0.01443 6 1PX 0.30915 -0.02474 0.39003 -0.05608 -0.04196 7 1PY -0.36680 -0.09172 0.03001 -0.38052 0.05269 8 1PZ -0.04470 -0.48291 -0.01671 0.10736 -0.15472 9 3 C 1S -0.01141 -0.02639 -0.02623 0.00358 0.02365 10 1PX -0.09245 -0.09916 -0.36435 0.05705 0.03017 11 1PY -0.03167 0.03995 -0.08651 0.31129 0.05025 12 1PZ -0.00171 -0.22085 0.07224 0.01127 0.37236 13 4 C 1S 0.06577 -0.00467 -0.03302 -0.01192 -0.01083 14 1PX 0.23706 0.01086 0.29540 -0.02524 0.07616 15 1PY 0.27349 -0.14339 -0.01435 -0.32540 0.07376 16 1PZ -0.05058 -0.08858 -0.02283 0.07341 0.53971 17 5 C 1S 0.06573 -0.00487 0.03301 -0.01144 0.01151 18 1PX 0.23836 0.00987 -0.29531 -0.02930 -0.07489 19 1PY -0.27252 0.14347 -0.01490 0.32827 0.05907 20 1PZ 0.05065 0.08870 -0.02269 -0.04941 0.54234 21 6 C 1S -0.01141 -0.02644 0.02621 0.00247 -0.02372 22 1PX -0.09279 -0.09894 0.36469 0.05604 -0.03285 23 1PY 0.03135 -0.03916 -0.08563 -0.30839 0.06443 24 1PZ 0.00176 0.22109 0.07229 0.00571 0.37221 25 7 H 1S 0.07096 0.36248 -0.07740 -0.06977 -0.11762 26 8 H 1S 0.07116 0.36253 0.07737 -0.06434 0.12040 27 9 H 1S 0.01842 -0.07113 0.05346 -0.27226 0.00543 28 10 H 1S -0.22435 0.02952 -0.24224 0.14762 -0.03136 29 11 H 1S -0.22451 0.02969 0.24244 0.14838 0.02473 30 12 H 1S 0.01842 -0.07049 -0.05401 -0.27217 0.00677 31 13 H 1S 0.23866 -0.17596 0.20934 0.16383 -0.10949 32 14 H 1S 0.23885 -0.17585 -0.20886 0.16910 0.10197 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07993 0.14672 0.15497 1 1 C 1S -0.01278 -0.02394 0.00904 -0.11271 -0.13846 2 1PX -0.01448 0.00079 0.00357 -0.12524 0.41407 3 1PY 0.04015 0.04852 -0.01979 0.57411 -0.12547 4 1PZ 0.16645 -0.01308 -0.00298 0.07725 0.07856 5 2 C 1S -0.01293 0.02403 0.00913 0.11231 -0.13884 6 1PX -0.01412 -0.00103 0.00365 0.12386 0.41385 7 1PY -0.04030 0.04868 0.02025 0.57493 0.12553 8 1PZ -0.16649 -0.01302 0.00301 0.07709 -0.07835 9 3 C 1S -0.01015 -0.00177 -0.00827 0.08868 0.18851 10 1PX 0.04700 0.06782 -0.02706 0.11909 0.39892 11 1PY 0.04265 0.05646 -0.04856 0.16505 0.15582 12 1PZ 0.50395 0.54964 -0.42525 -0.07012 -0.04824 13 4 C 1S 0.00154 0.00100 0.00045 0.04285 -0.01234 14 1PX 0.03051 -0.04224 0.05713 -0.01227 0.11580 15 1PY 0.04751 -0.04449 0.05966 0.20426 -0.01871 16 1PZ 0.41930 -0.41477 0.54850 -0.00427 -0.02033 17 5 C 1S 0.00154 -0.00102 0.00016 -0.04291 -0.01227 18 1PX 0.03043 0.04223 0.05710 0.01163 0.11564 19 1PY -0.04762 -0.04465 -0.05932 0.20438 0.01878 20 1PZ -0.41941 -0.41486 -0.54844 -0.00389 0.02023 21 6 C 1S -0.01016 0.00179 -0.00826 -0.08820 0.18860 22 1PX 0.04707 -0.06793 -0.02729 -0.11876 0.39953 23 1PY -0.04324 0.05698 0.04911 0.16405 -0.15449 24 1PZ -0.50395 0.54966 0.42504 -0.07068 0.04849 25 7 H 1S 0.15993 -0.08550 -0.07689 -0.02003 -0.06991 26 8 H 1S 0.15989 0.08542 -0.07688 0.02003 -0.07003 27 9 H 1S 0.00323 0.00759 0.00722 0.15719 -0.00710 28 10 H 1S 0.01072 0.01356 0.01837 0.07498 0.16270 29 11 H 1S 0.01086 -0.01367 0.01840 -0.07462 0.16274 30 12 H 1S 0.00317 -0.00766 0.00694 -0.15718 -0.00674 31 13 H 1S -0.08621 -0.05972 0.04051 0.08559 -0.14319 32 14 H 1S -0.08609 0.05955 0.04035 -0.08591 -0.14271 21 22 23 24 25 V V V V V Eigenvalues -- 0.17002 0.18073 0.20114 0.21096 0.21258 1 1 C 1S 0.25636 -0.10156 0.04381 0.14691 -0.05440 2 1PX -0.26851 0.26799 -0.21410 0.00351 -0.16329 3 1PY -0.24317 -0.10092 -0.07857 0.12515 -0.05938 4 1PZ -0.20665 0.11166 0.38252 -0.21920 0.18895 5 2 C 1S -0.25621 0.10146 -0.04374 0.14722 -0.05496 6 1PX 0.26943 -0.26760 0.21409 0.00414 -0.16335 7 1PY -0.24234 -0.10190 -0.07786 -0.12505 0.05873 8 1PZ -0.20610 0.11146 0.38334 0.21952 -0.18875 9 3 C 1S 0.10611 -0.13974 0.01499 -0.23459 -0.28200 10 1PX 0.18731 -0.33434 0.09058 0.13858 0.07023 11 1PY 0.14860 0.02581 -0.01962 -0.30042 0.07570 12 1PZ -0.00213 0.02548 -0.07183 -0.00380 0.01955 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0.00000 1.10381 14 1PX 0.00000 0.00000 0.00000 1.04203 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99246 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02855 17 5 C 1S 0.00000 1.10383 18 1PX 0.00000 0.00000 1.04227 19 1PY 0.00000 0.00000 0.00000 0.99221 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02859 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11358 22 1PX 0.00000 0.97395 23 1PY 0.00000 0.00000 1.05071 24 1PZ 0.00000 0.00000 0.00000 0.99192 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85622 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85622 27 9 H 1S 0.00000 0.86605 28 10 H 1S 0.00000 0.00000 0.85856 29 11 H 1S 0.00000 0.00000 0.00000 0.85855 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86502 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.08242 2 1PX 1.03785 3 1PY 1.00242 4 1PZ 1.13441 5 2 C 1S 1.08252 6 1PX 1.03807 7 1PY 1.00209 8 1PZ 1.13435 9 3 C 1S 1.11359 10 1PX 0.97402 11 1PY 1.05067 12 1PZ 0.99195 13 4 C 1S 1.10381 14 1PX 1.04203 15 1PY 0.99246 16 1PZ 1.02855 17 5 C 1S 1.10383 18 1PX 1.04227 19 1PY 0.99221 20 1PZ 1.02859 21 6 C 1S 1.11358 22 1PX 0.97395 23 1PY 1.05071 24 1PZ 0.99192 25 7 H 1S 0.85622 26 8 H 1S 0.85622 27 9 H 1S 0.86605 28 10 H 1S 0.85856 29 11 H 1S 0.85855 30 12 H 1S 0.86605 31 13 H 1S 0.86502 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257027 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130230 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166858 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856224 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856221 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866053 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858559 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858553 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866047 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.865019 0.000000 14 H 0.000000 0.865050 Mulliken charges: 1 1 C -0.257103 2 C -0.257027 3 C -0.130230 4 C -0.166858 5 C -0.166901 6 C -0.130156 7 H 0.143776 8 H 0.143779 9 H 0.133947 10 H 0.141441 11 H 0.141447 12 H 0.133953 13 H 0.134981 14 H 0.134950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021623 2 C 0.021734 3 C 0.003717 4 C -0.025417 5 C -0.025454 6 C 0.003797 APT charges: 1 1 C -0.292182 2 C -0.292005 3 C -0.114530 4 C -0.193072 5 C -0.193175 6 C -0.114448 7 H 0.141384 8 H 0.141379 9 H 0.156612 10 H 0.161445 11 H 0.161469 12 H 0.156632 13 H 0.140235 14 H 0.140257 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010541 2 C -0.010391 3 C 0.042082 4 C -0.031626 5 C -0.031707 6 C 0.042184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7500 Y= 0.0011 Z= 0.0001 Tot= 0.7500 N-N= 1.329049248459D+02 E-N=-2.262762672060D+02 KE=-1.967656646977D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075027 -1.082951 2 O -0.950804 -0.960561 3 O -0.947103 -0.948050 4 O -0.796287 -0.790540 5 O -0.758294 -0.750678 6 O -0.632385 -0.618300 7 O -0.606646 -0.625517 8 O -0.556764 -0.567601 9 O -0.531700 -0.461629 10 O -0.512111 -0.499119 11 O -0.486421 -0.475818 12 O -0.464967 -0.476004 13 O -0.429314 -0.414632 14 O -0.413615 -0.410143 15 O -0.411931 -0.412522 16 O -0.324094 -0.344219 17 V 0.021341 -0.265263 18 V 0.079925 -0.225150 19 V 0.146716 -0.177350 20 V 0.154974 -0.185528 21 V 0.170023 -0.185001 22 V 0.180735 -0.164221 23 V 0.201140 -0.229374 24 V 0.210964 -0.180684 25 V 0.212582 -0.222985 26 V 0.221144 -0.228061 27 V 0.224211 -0.209796 28 V 0.229473 -0.228359 29 V 0.232602 -0.219069 30 V 0.236184 -0.211520 31 V 0.241551 -0.159710 32 V 0.241728 -0.195335 Total kinetic energy from orbitals=-1.967656646977D+01 Exact polarizability: 58.338 0.002 57.152 -0.008 -0.105 20.321 Approx polarizability: 45.766 0.013 38.557 -0.008 -0.674 13.670 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 --- -0.0751 -0.0144 -0.0040 9.5121 10.3769 11.6168 Low frequencies --- 121.7715 268.7156 438.0662 Diagonal vibrational polarizability: 2.9162717 1.9992693 7.3737934 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 -- 121.7668 268.7155 438.0662 Red. masses -- 1.7168 2.1106 1.9535 Frc consts -- 0.0150 0.0898 0.2209 IR Inten -- 0.4865 0.3579 0.1415 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 6 0.02 0.00 0.06 0.01 0.00 0.18 0.02 0.01 0.12 4 6 0.02 0.01 0.08 -0.01 -0.01 -0.12 -0.01 -0.02 -0.17 5 6 0.02 -0.01 -0.08 0.01 -0.01 -0.12 -0.01 0.02 0.17 6 6 0.02 0.00 -0.06 -0.01 0.00 0.18 0.02 -0.01 -0.12 7 1 -0.28 -0.25 0.22 0.29 0.03 -0.12 -0.21 -0.04 0.07 8 1 -0.28 0.24 -0.22 -0.29 0.03 -0.12 -0.21 0.04 -0.07 9 1 0.05 0.02 0.17 0.04 0.04 0.49 0.03 0.02 0.21 10 1 0.03 0.03 0.23 -0.03 0.00 -0.18 -0.04 -0.08 -0.55 11 1 0.03 -0.03 -0.23 0.03 0.00 -0.18 -0.04 0.08 0.55 12 1 0.05 -0.02 -0.17 -0.04 0.04 0.49 0.03 -0.02 -0.21 13 1 0.12 -0.04 -0.42 0.10 0.00 -0.26 0.12 0.01 -0.18 14 1 0.12 0.04 0.42 -0.10 0.00 -0.26 0.12 -0.01 0.18 4 5 6 A A A Frequencies -- 493.9972 550.5542 711.9563 Red. masses -- 3.7316 5.9386 1.3242 Frc consts -- 0.5365 1.0606 0.3955 IR Inten -- 7.2891 0.5012 88.5964 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 6 -0.11 -0.05 -0.03 0.00 0.37 -0.01 0.03 -0.03 0.01 4 6 -0.15 -0.14 0.02 -0.22 0.03 0.01 0.07 0.05 0.01 5 6 0.15 -0.14 0.02 -0.22 -0.03 -0.01 -0.07 0.05 0.02 6 6 0.11 -0.05 -0.03 0.00 -0.37 0.01 -0.03 -0.03 0.01 7 1 0.34 0.31 -0.02 0.23 -0.01 0.02 0.30 0.20 -0.07 8 1 -0.34 0.31 -0.02 0.23 0.01 -0.02 -0.30 0.19 -0.07 9 1 0.05 -0.06 -0.26 0.06 0.36 0.12 -0.08 -0.07 -0.36 10 1 -0.20 -0.06 -0.10 -0.09 -0.19 0.07 0.06 -0.01 -0.26 11 1 0.20 -0.06 -0.10 -0.09 0.19 -0.07 -0.06 -0.01 -0.26 12 1 -0.05 -0.06 -0.26 0.06 -0.36 -0.12 0.08 -0.07 -0.36 13 1 -0.13 0.05 -0.12 0.05 -0.15 -0.02 0.19 -0.09 -0.30 14 1 0.13 0.05 -0.12 0.05 0.15 0.02 -0.19 -0.10 -0.30 7 8 9 A A A Frequencies -- 795.0408 824.7775 897.5826 Red. masses -- 1.4108 1.2473 3.1108 Frc consts -- 0.5254 0.4999 1.4766 IR Inten -- 37.8667 1.2225 2.3043 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 6 0.00 0.06 0.06 0.00 0.02 0.05 -0.01 -0.18 0.05 4 6 -0.05 -0.03 0.05 -0.01 0.01 0.06 0.15 0.09 0.00 5 6 0.05 -0.03 0.05 -0.01 -0.01 -0.06 -0.15 0.09 0.00 6 6 0.00 0.06 0.06 0.00 -0.02 -0.05 0.01 -0.18 0.05 7 1 -0.11 -0.26 0.01 -0.22 -0.01 0.02 -0.09 -0.23 0.06 8 1 0.11 -0.26 0.01 -0.23 0.01 -0.02 0.09 -0.23 0.06 9 1 0.01 0.02 -0.27 -0.07 -0.05 -0.60 -0.04 -0.17 -0.05 10 1 -0.10 -0.10 -0.54 -0.02 -0.02 -0.16 0.10 0.09 -0.19 11 1 0.10 -0.10 -0.54 -0.02 0.02 0.16 -0.11 0.09 -0.19 12 1 -0.01 0.02 -0.26 -0.07 0.05 0.60 0.04 -0.17 -0.05 13 1 -0.01 0.09 0.11 0.14 -0.01 -0.14 -0.26 0.27 0.34 14 1 0.02 0.09 0.11 0.14 0.01 0.14 0.26 0.27 0.34 10 11 12 A A A Frequencies -- 949.4384 952.7807 977.4355 Red. masses -- 1.3631 1.6803 2.3236 Frc consts -- 0.7240 0.8987 1.3080 IR Inten -- 0.9271 1.0527 6.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.07 0.07 -0.06 0.13 0.13 0.01 2 6 0.00 0.00 0.01 0.07 -0.07 0.06 0.13 -0.13 -0.01 3 6 -0.01 -0.02 -0.09 -0.03 -0.03 0.00 -0.07 -0.08 -0.06 4 6 0.02 0.01 0.08 -0.04 -0.02 -0.12 -0.03 0.01 0.10 5 6 -0.02 0.01 0.08 -0.03 0.02 0.12 -0.03 -0.01 -0.10 6 6 0.01 -0.02 -0.09 -0.03 0.03 0.00 -0.07 0.08 0.06 7 1 -0.04 0.17 0.00 -0.21 0.00 0.03 0.01 0.00 0.04 8 1 0.04 0.17 0.00 -0.21 0.00 -0.03 0.01 0.00 -0.04 9 1 0.03 0.04 0.50 -0.12 -0.04 -0.04 -0.26 -0.05 0.29 10 1 -0.03 -0.06 -0.43 0.02 0.08 0.57 -0.13 0.05 -0.40 11 1 0.03 -0.06 -0.43 0.02 -0.07 -0.57 -0.13 -0.05 0.40 12 1 -0.03 0.04 0.50 -0.12 0.04 0.03 -0.26 0.05 -0.29 13 1 -0.03 -0.09 -0.04 0.19 -0.09 -0.19 0.12 -0.24 -0.17 14 1 0.03 -0.09 -0.04 0.19 0.09 0.19 0.12 0.24 0.17 13 14 15 A A A Frequencies -- 1034.1080 1045.0644 1075.8223 Red. masses -- 2.1941 1.7790 2.4824 Frc consts -- 1.3824 1.1448 1.6928 IR Inten -- 1.4115 13.8580 1.8305 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 6 -0.02 -0.03 0.13 0.06 0.11 -0.01 0.00 0.11 -0.02 4 6 -0.01 0.01 -0.05 0.05 -0.02 -0.01 0.12 0.18 -0.04 5 6 -0.01 0.00 0.05 -0.05 -0.02 -0.01 0.12 -0.18 0.04 6 6 -0.02 0.03 -0.13 -0.06 0.11 -0.01 0.00 -0.11 0.02 7 1 0.39 0.09 0.01 0.10 -0.08 0.01 -0.15 0.05 0.02 8 1 0.40 -0.09 -0.01 -0.09 -0.09 0.01 -0.15 -0.05 -0.02 9 1 -0.21 -0.08 -0.34 0.10 0.08 -0.04 -0.56 0.10 0.08 10 1 -0.05 0.11 0.08 0.22 -0.35 0.02 0.08 0.23 -0.01 11 1 -0.04 -0.10 -0.08 -0.22 -0.35 0.02 0.08 -0.23 0.01 12 1 -0.21 0.08 0.34 -0.11 0.08 -0.03 -0.56 -0.10 -0.08 13 1 -0.22 -0.14 0.16 -0.34 -0.37 0.05 -0.09 -0.08 0.01 14 1 -0.23 0.15 -0.16 0.34 -0.37 0.05 -0.10 0.08 -0.01 16 17 18 A A A Frequencies -- 1132.3174 1147.1366 1173.9161 Red. masses -- 1.1548 1.1388 1.2098 Frc consts -- 0.8723 0.8829 0.9823 IR Inten -- 5.2323 2.0150 0.1153 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 6 0.00 -0.02 0.06 0.01 0.00 -0.02 -0.04 -0.01 0.00 4 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.01 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.01 6 6 0.00 -0.02 0.06 0.01 0.00 0.02 -0.04 0.01 0.00 7 1 -0.34 0.48 -0.01 -0.11 0.44 0.03 0.05 0.03 -0.01 8 1 0.33 0.47 -0.01 -0.11 -0.45 -0.03 0.05 -0.03 0.01 9 1 -0.04 -0.03 -0.11 -0.09 0.00 0.01 0.09 0.01 0.00 10 1 -0.05 0.08 -0.02 0.05 -0.14 0.01 -0.28 0.57 -0.03 11 1 0.05 0.08 -0.02 0.05 0.14 -0.01 -0.28 -0.58 0.03 12 1 0.04 -0.03 -0.11 -0.09 0.00 -0.01 0.09 -0.01 0.00 13 1 -0.21 -0.29 0.02 0.24 0.44 0.04 0.15 0.22 -0.01 14 1 0.21 -0.29 0.02 0.24 -0.44 -0.04 0.15 -0.22 0.01 19 20 21 A A A Frequencies -- 1202.5905 1210.6790 1262.6172 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8704 0.9060 1.0477 IR Inten -- 1.1081 3.3857 16.8835 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 6 0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 7 1 0.03 -0.10 0.01 0.28 -0.39 -0.05 0.45 0.22 -0.16 8 1 -0.03 -0.10 0.01 0.28 0.39 0.05 -0.42 0.19 -0.15 9 1 0.57 0.01 -0.05 -0.32 -0.03 0.02 0.04 0.01 0.00 10 1 -0.16 0.33 -0.03 0.06 -0.14 0.01 -0.01 0.02 0.00 11 1 0.15 0.33 -0.03 0.06 0.14 -0.01 0.01 0.02 0.00 12 1 -0.57 0.01 -0.05 -0.32 0.02 -0.02 -0.04 0.01 0.00 13 1 -0.05 -0.14 -0.04 0.21 0.30 -0.02 -0.19 0.09 0.41 14 1 0.05 -0.14 -0.04 0.21 -0.30 0.02 0.21 0.11 0.45 22 23 24 A A A Frequencies -- 1266.5026 1301.2809 1311.5598 Red. masses -- 1.1004 2.5049 1.2962 Frc consts -- 1.0399 2.4991 1.3137 IR Inten -- 35.6931 11.2734 0.8528 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 6 0.00 0.00 0.00 0.04 0.07 0.00 -0.08 -0.02 0.01 4 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.01 5 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.03 0.06 -0.01 6 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.08 -0.02 0.01 7 1 0.34 0.29 -0.13 0.22 -0.27 -0.03 -0.11 0.18 0.01 8 1 0.38 -0.31 0.15 0.21 0.27 0.03 0.11 0.19 0.01 9 1 0.00 0.00 0.00 0.40 0.06 -0.06 0.40 0.00 -0.05 10 1 0.02 -0.03 0.00 -0.12 0.24 -0.03 0.21 -0.41 0.03 11 1 0.02 0.03 0.00 -0.12 -0.23 0.03 -0.20 -0.41 0.03 12 1 0.00 0.00 0.00 0.41 -0.05 0.06 -0.40 0.00 -0.05 13 1 0.17 -0.19 -0.46 0.19 0.17 -0.08 0.14 0.21 0.01 14 1 0.15 0.18 0.42 0.19 -0.17 0.08 -0.14 0.21 0.01 25 26 27 A A A Frequencies -- 1353.4063 1376.1591 1754.8587 Red. masses -- 1.9327 2.4248 9.2156 Frc consts -- 2.0858 2.7056 16.7208 IR Inten -- 16.8162 1.5809 4.7969 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 -0.01 -0.01 -0.04 0.00 0.01 3 6 -0.08 -0.06 0.01 -0.14 -0.04 0.02 0.38 -0.18 -0.02 4 6 -0.02 0.04 0.00 0.02 0.20 -0.02 -0.31 0.30 0.00 5 6 0.02 0.04 0.00 0.02 -0.20 0.02 -0.31 -0.31 0.00 6 6 0.08 -0.06 0.01 -0.14 0.04 -0.02 0.39 0.18 0.02 7 1 0.14 -0.31 -0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 8 1 -0.14 -0.31 -0.01 0.06 0.07 0.01 -0.06 -0.05 -0.04 9 1 0.04 -0.03 0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 10 1 0.13 -0.26 0.02 0.23 -0.29 0.02 -0.22 0.04 0.02 11 1 -0.12 -0.26 0.02 0.23 0.30 -0.02 -0.23 -0.04 -0.02 12 1 -0.04 -0.03 0.01 0.52 -0.01 0.06 0.00 0.18 -0.03 13 1 -0.20 -0.46 -0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 14 1 0.20 -0.45 -0.09 0.08 -0.09 0.00 -0.10 0.14 -0.06 28 29 30 A A A Frequencies -- 1776.4360 2657.1203 2675.5748 Red. masses -- 9.0353 1.0776 1.0881 Frc consts -- 16.7993 4.4827 4.5894 IR Inten -- 3.3360 1.8425 78.7996 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 6 0.39 -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.05 -0.03 0.15 0.06 0.52 0.15 0.07 0.50 8 1 -0.05 -0.05 -0.03 0.16 -0.07 -0.54 -0.14 0.07 0.48 9 1 -0.05 -0.20 0.04 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 -0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -0.19 0.04 0.00 0.02 0.00 0.00 0.03 0.00 13 1 -0.08 -0.09 0.07 -0.33 0.21 -0.20 0.35 -0.22 0.22 14 1 0.08 -0.09 0.07 -0.32 -0.20 0.19 -0.36 -0.23 0.22 31 32 33 A A A Frequencies -- 2736.3342 2737.6976 2748.3167 Red. masses -- 1.0511 1.0466 1.0692 Frc consts -- 4.6371 4.6218 4.7582 IR Inten -- 22.3472 49.7215 79.5425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.05 -0.02 -0.01 0.00 0.00 0.00 2 6 0.04 -0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 7 1 0.06 0.03 0.27 0.13 0.05 0.57 0.00 0.00 0.02 8 1 -0.14 0.06 0.59 0.05 -0.02 -0.22 0.00 0.00 0.01 9 1 0.00 -0.08 0.01 0.00 0.05 0.00 -0.02 0.56 -0.06 10 1 -0.01 0.00 0.00 0.03 0.01 0.00 -0.37 -0.18 0.06 11 1 -0.01 0.01 0.00 0.03 -0.01 0.00 0.37 -0.18 0.06 12 1 0.00 -0.02 0.00 0.00 -0.09 0.01 0.02 0.56 -0.06 13 1 -0.49 0.31 -0.36 0.23 -0.15 0.16 -0.04 0.02 -0.03 14 1 0.20 0.13 -0.14 0.50 0.33 -0.36 0.04 0.03 -0.03 34 35 36 A A A Frequencies -- 2751.8839 2759.8740 2769.0656 Red. masses -- 1.0689 1.0740 1.0813 Frc consts -- 4.7690 4.8200 4.8852 IR Inten -- 69.8282 93.2723 68.1913 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 4 6 0.03 0.01 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 5 6 0.03 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 6 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 8 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 9 1 -0.03 0.60 -0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 10 1 -0.32 -0.16 0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 11 1 -0.31 0.15 -0.05 -0.51 0.25 -0.08 0.55 -0.27 0.08 12 1 -0.02 -0.61 0.06 0.02 0.40 -0.04 -0.01 -0.34 0.04 13 1 -0.04 0.02 -0.02 -0.02 0.02 -0.02 -0.04 0.03 -0.03 14 1 -0.04 -0.02 0.03 0.02 0.02 -0.02 -0.04 -0.03 0.03 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.10870 360.35711 682.09181 X 1.00000 0.00216 0.00002 Y -0.00216 1.00000 -0.00138 Z -0.00002 0.00138 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24391 0.24036 0.12698 Rotational constants (GHZ): 5.08222 5.00820 2.64589 Zero-point vibrational energy 300516.5 (Joules/Mol) 71.82516 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 175.20 386.62 630.28 710.75 792.12 (Kelvin) 1024.35 1143.88 1186.67 1291.42 1366.03 1370.84 1406.31 1487.85 1503.61 1547.87 1629.15 1650.47 1689.00 1730.26 1741.89 1816.62 1822.21 1872.25 1887.04 1947.25 1979.98 2524.85 2555.89 3823.00 3849.55 3936.97 3938.93 3954.21 3959.34 3970.84 3984.06 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119836 Thermal correction to Enthalpy= 0.120780 Thermal correction to Gibbs Free Energy= 0.085838 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150882 Sum of electronic and thermal Enthalpies= 0.151826 Sum of electronic and thermal Free Energies= 0.116884 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.198 20.279 73.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.971 Vibrational 73.420 14.317 8.515 Vibration 1 0.609 1.931 3.072 Vibration 2 0.673 1.731 1.604 Vibration 3 0.798 1.387 0.833 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.329163D-39 -39.482589 -90.912021 Total V=0 0.146406D+14 13.165559 30.314821 Vib (Bot) 0.110534D-51 -51.956504 -119.634271 Vib (Bot) 1 0.167758D+01 0.224683 0.517351 Vib (Bot) 2 0.719675D+00 -0.142864 -0.328956 Vib (Bot) 3 0.395230D+00 -0.403150 -0.928287 Vib (Bot) 4 0.334469D+00 -0.475644 -1.095211 Vib (Bot) 5 0.284893D+00 -0.545318 -1.255642 Vib (V=0) 0.491637D+01 0.691645 1.592571 Vib (V=0) 1 0.225051D+01 0.352280 0.811155 Vib (V=0) 2 0.137632D+01 0.138719 0.319411 Vib (V=0) 3 0.113734D+01 0.055892 0.128695 Vib (V=0) 4 0.110156D+01 0.042007 0.096724 Vib (V=0) 5 0.107547D+01 0.031598 0.072756 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105758D+06 5.024315 11.568913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004843 -0.000161020 0.000059728 2 6 0.000028949 0.000091377 -0.000047690 3 6 -0.000048810 0.000093898 0.000010914 4 6 -0.000037070 0.000034208 0.000040087 5 6 -0.000138401 -0.000028583 -0.000019848 6 6 0.000092883 -0.000099437 0.000012404 7 1 -0.000009632 0.000013317 -0.000007833 8 1 0.000007254 -0.000000851 -0.000126884 9 1 0.000021769 0.000009071 -0.000019321 10 1 -0.000026985 0.000016821 0.000012244 11 1 -0.000010817 -0.000005614 -0.000010709 12 1 0.000003980 -0.000019712 -0.000009779 13 1 0.000090229 0.000082292 0.000122578 14 1 0.000021808 -0.000025766 -0.000015892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161020 RMS 0.000058990 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208957 RMS 0.000047762 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 --- 0.00096 0.00604 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02716 0.03326 0.03354 0.03563 Eigenvalues --- 0.03939 0.07333 0.07924 0.07927 0.09531 Eigenvalues --- 0.10343 0.10563 0.10711 0.10906 0.14470 Eigenvalues --- 0.14632 0.15894 0.24741 0.25229 0.25321 Eigenvalues --- 0.25392 0.26476 0.27517 0.27747 0.28132 Eigenvalues --- 0.34073 0.37304 0.39300 0.42033 0.67486 Eigenvalues --- 0.72945 Angle between quadratic step and forces= 74.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060936 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91195 -0.00021 0.00000 -0.00062 -0.00062 2.91133 R2 2.83805 -0.00005 0.00000 -0.00004 -0.00004 2.83801 R3 2.10140 0.00001 0.00000 0.00008 0.00008 2.10148 R4 2.09256 -0.00004 0.00000 -0.00007 -0.00007 2.09249 R5 2.83827 -0.00011 0.00000 -0.00026 -0.00026 2.83801 R6 2.10178 -0.00012 0.00000 -0.00030 -0.00030 2.10148 R7 2.09305 -0.00017 0.00000 -0.00056 -0.00056 2.09249 R8 2.53661 -0.00010 0.00000 -0.00007 -0.00007 2.53654 R9 2.05389 -0.00001 0.00000 -0.00001 -0.00001 2.05388 R10 2.76813 -0.00012 0.00000 -0.00023 -0.00023 2.76790 R11 2.05458 -0.00003 0.00000 -0.00010 -0.00010 2.05447 R12 2.53674 -0.00016 0.00000 -0.00019 -0.00019 2.53654 R13 2.05447 -0.00001 0.00000 0.00000 0.00000 2.05447 R14 2.05393 -0.00002 0.00000 -0.00004 -0.00004 2.05388 A1 1.97876 -0.00002 0.00000 -0.00015 -0.00015 1.97862 A2 1.91192 0.00001 0.00000 0.00032 0.00032 1.91224 A3 1.90965 0.00000 0.00000 0.00000 0.00000 1.90965 A4 1.88453 0.00000 0.00000 0.00002 0.00002 1.88455 A5 1.92577 0.00001 0.00000 0.00000 0.00000 1.92577 A6 1.84851 -0.00001 0.00000 -0.00018 -0.00018 1.84832 A7 1.97851 0.00002 0.00000 0.00011 0.00011 1.97862 A8 1.91219 0.00001 0.00000 0.00005 0.00005 1.91224 A9 1.90946 -0.00002 0.00000 0.00018 0.00018 1.90965 A10 1.88468 -0.00001 0.00000 -0.00014 -0.00014 1.88455 A11 1.92531 0.00001 0.00000 0.00046 0.00046 1.92577 A12 1.84905 -0.00002 0.00000 -0.00073 -0.00073 1.84832 A13 2.12783 0.00000 0.00000 -0.00015 -0.00015 2.12768 A14 2.01849 0.00003 0.00000 0.00033 0.00033 2.01882 A15 2.13643 -0.00002 0.00000 -0.00018 -0.00018 2.13625 A16 2.10509 -0.00001 0.00000 -0.00009 -0.00009 2.10500 A17 2.13626 0.00001 0.00000 0.00006 0.00006 2.13631 A18 2.04184 0.00000 0.00000 0.00003 0.00003 2.04187 A19 2.10493 0.00001 0.00000 0.00007 0.00007 2.10500 A20 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 A21 2.13637 0.00000 0.00000 -0.00005 -0.00005 2.13631 A22 2.12763 0.00001 0.00000 0.00004 0.00004 2.12768 A23 2.01885 0.00000 0.00000 -0.00003 -0.00003 2.01882 A24 2.13627 -0.00001 0.00000 -0.00002 -0.00002 2.13625 D1 -0.56939 0.00000 0.00000 -0.00044 -0.00044 -0.56983 D2 1.53703 0.00001 0.00000 -0.00050 -0.00050 1.53653 D3 -2.72619 -0.00002 0.00000 -0.00125 -0.00125 -2.72744 D4 1.53682 0.00000 0.00000 -0.00028 -0.00028 1.53653 D5 -2.63994 0.00001 0.00000 -0.00035 -0.00035 -2.64029 D6 -0.61998 -0.00002 0.00000 -0.00110 -0.00110 -0.62108 D7 -2.72711 0.00000 0.00000 -0.00033 -0.00033 -2.72744 D8 -0.62069 0.00001 0.00000 -0.00039 -0.00039 -0.62108 D9 1.39927 -0.00002 0.00000 -0.00114 -0.00114 1.39813 D10 0.40909 0.00000 0.00000 -0.00038 -0.00038 0.40870 D11 -2.76357 0.00000 0.00000 -0.00053 -0.00053 -2.76410 D12 -1.71254 -0.00001 0.00000 -0.00070 -0.00070 -1.71324 D13 1.39799 -0.00001 0.00000 -0.00085 -0.00085 1.39714 D14 2.55796 -0.00001 0.00000 -0.00049 -0.00049 2.55746 D15 -0.61470 -0.00001 0.00000 -0.00064 -0.00064 -0.61534 D16 0.40733 0.00001 0.00000 0.00137 0.00137 0.40870 D17 -2.76531 0.00001 0.00000 0.00121 0.00121 -2.76410 D18 -1.71457 0.00000 0.00000 0.00133 0.00133 -1.71324 D19 1.39597 0.00000 0.00000 0.00117 0.00117 1.39714 D20 2.55543 0.00002 0.00000 0.00203 0.00203 2.55746 D21 -0.61722 0.00001 0.00000 0.00188 0.00188 -0.61534 D22 -0.02592 -0.00001 0.00000 -0.00140 -0.00140 -0.02732 D23 3.11773 0.00000 0.00000 -0.00088 -0.00088 3.11686 D24 -3.13436 -0.00001 0.00000 -0.00124 -0.00124 -3.13560 D25 0.00930 0.00000 0.00000 -0.00072 -0.00072 0.00858 D26 -0.18652 0.00001 0.00000 0.00056 0.00056 -0.18596 D27 2.95220 0.00001 0.00000 0.00099 0.00099 2.95318 D28 2.95311 0.00001 0.00000 0.00007 0.00007 2.95318 D29 -0.19135 0.00000 0.00000 0.00049 0.00049 -0.19086 D30 -0.02768 0.00000 0.00000 0.00036 0.00036 -0.02732 D31 -3.13612 0.00000 0.00000 0.00052 0.00052 -3.13560 D32 3.11694 0.00000 0.00000 -0.00008 -0.00008 3.11686 D33 0.00851 0.00000 0.00000 0.00008 0.00008 0.00858 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002982 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-3.015983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C6H8|ZW4415|13-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.205174944,0.7466717162,-0.1717403437|C,-1.205 6996466,-0.7496650587,0.1963072499|C,0.1178948407,-1.4205194469,-0.035 8616486|C,1.2681112178,-0.7292413736,-0.0667531988|C,1.2680292008,0.72 65970651,0.095314874|C,0.1176470643,1.4176885865,0.0635827962|H,-1.463 8214541,0.8654684864,-1.2467113655|H,-1.4672789839,-0.8687674459,1.270 7430818|H,0.0846476069,-2.5012528706,-0.1463384208|H,2.2326144659,-1.2 094073135,-0.2125486804|H,2.2322540847,1.206718067,0.2426610707|H,0.08 41443248,2.4982697883,0.1756372106|H,-2.0039703305,-1.2677191614,-0.37 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BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:53:25 2018.