Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4904. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactant s\xylyene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.44892 0.57276 0. C -4.05376 0.57276 0. C -3.35622 1.78051 0. C -4.05387 2.98902 -0.0012 C -5.4487 2.98894 -0.00168 C -6.1463 1.78073 -0.00068 H -5.99868 -0.37956 0.00045 H -3.50425 -0.37976 0.00132 H -5.99882 3.94122 -0.00263 H -7.2459 1.78091 -0.00086 C -3.28337 4.3224 -0.00128 C -1.81622 1.78062 0.00089 H -1.28068 1.66465 -0.91816 H -1.28176 1.89666 0.92055 H -2.21337 4.322 -0.00128 H -3.81802 5.24925 -0.00134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,12) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,11) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,15) 1.07 estimate D2E/DX2 ! ! R14 R(11,16) 1.07 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(4,11,15) 120.0 estimate D2E/DX2 ! ! A20 A(4,11,16) 120.0 estimate D2E/DX2 ! ! A21 A(15,11,16) 120.0 estimate D2E/DX2 ! ! A22 A(3,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(3,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,12) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9964 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(12,3,4,11) -0.0151 estimate D2E/DX2 ! ! D17 D(2,3,12,13) 82.8273 estimate D2E/DX2 ! ! D18 D(2,3,12,14) -97.1727 estimate D2E/DX2 ! ! D19 D(4,3,12,13) -97.154 estimate D2E/DX2 ! ! D20 D(4,3,12,14) 82.846 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -179.9563 estimate D2E/DX2 ! ! D24 D(11,4,5,9) 0.0311 estimate D2E/DX2 ! ! D25 D(3,4,11,15) 0.0533 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -179.9467 estimate D2E/DX2 ! ! D27 D(5,4,11,15) -179.9773 estimate D2E/DX2 ! ! D28 D(5,4,11,16) 0.0227 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.448916 0.572755 0.000000 2 6 0 -4.053756 0.572755 0.000000 3 6 0 -3.356218 1.780506 0.000000 4 6 0 -4.053872 2.989015 -0.001199 5 6 0 -5.448697 2.988937 -0.001678 6 6 0 -6.146298 1.780731 -0.000682 7 1 0 -5.998675 -0.379562 0.000450 8 1 0 -3.504248 -0.379758 0.001315 9 1 0 -5.998819 3.941218 -0.002631 10 1 0 -7.245902 1.780914 -0.000862 11 6 0 -3.283368 4.322403 -0.001282 12 6 0 -1.816219 1.780618 0.000888 13 1 0 -1.280680 1.664650 -0.918161 14 1 0 -1.281757 1.896665 0.920553 15 1 0 -2.213368 4.321999 -0.001282 16 1 0 -3.818018 5.249253 -0.001339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 4.330065 3.827971 2.542941 1.540000 2.542987 12 C 3.828241 2.542737 1.540000 2.543093 3.828178 13 H 4.405615 3.118526 2.272510 3.207079 4.468338 14 H 4.468262 3.206888 2.272510 3.118891 4.405333 15 H 4.952333 4.176584 2.786627 2.272510 3.499201 16 H 4.952722 4.682435 3.499352 2.272510 2.787138 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.165516 4.320781 4.989362 0.000000 10 H 1.099604 2.494641 4.320704 2.494420 0.000000 11 C 3.828376 5.429675 4.707347 2.742076 4.707530 12 C 4.330080 4.707369 2.741654 4.707691 5.429684 13 H 4.952725 5.223229 3.157419 5.318063 6.036458 14 H 4.952361 5.317623 3.311580 5.223327 6.036011 15 H 4.682518 6.035994 4.875745 3.804554 5.637687 16 H 4.177503 6.036458 5.637749 2.543000 4.876450 11 12 13 14 15 11 C 0.000000 12 C 2.934826 0.000000 13 H 3.451822 1.070000 0.000000 14 H 3.277260 1.070000 1.853294 0.000000 15 H 1.070000 2.572226 2.961769 2.756796 0.000000 16 H 1.070000 4.004826 4.486426 4.303760 1.853294 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878023 -0.729891 0.003106 2 6 0 -0.657892 -1.406465 0.003031 3 6 0 0.537827 -0.688500 0.000984 4 6 0 0.513754 0.706716 -0.002190 5 6 0 -0.706122 1.383059 -0.002594 6 6 0 -1.902116 0.664728 0.000450 7 1 0 -2.820631 -1.296131 0.005170 8 1 0 -0.639236 -2.505958 0.005902 9 1 0 -0.725427 2.482647 -0.005103 10 1 0 -2.863681 1.198134 0.000329 11 6 0 1.834212 1.499171 -0.004533 12 6 0 1.884681 -1.435215 0.001789 13 1 0 2.296011 -1.797654 -0.917094 14 1 0 2.409153 -1.591596 0.921231 15 1 0 2.769779 0.979927 -0.004589 16 1 0 1.816106 2.569016 -0.006105 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3125153 2.2199285 1.3411867 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.548948968531 -1.379293229982 0.005868847313 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.243236390675 -2.657833488339 0.005728145606 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 1.016345328525 -1.301076886767 0.001858809628 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 0.970854288960 1.335498766435 -0.004137984201 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 -1.334376903683 2.613601826182 -0.004902248492 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 -3.594478099213 1.256153694486 0.000850689663 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 -5.330220629983 -2.449332253581 0.009770185914 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 -1.207981559020 -4.735574691227 0.011153850630 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 -1.370858486007 4.691523269148 -0.009643081925 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 -5.411572343726 2.264145070775 0.000620858725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.466158289810 2.833021999161 -0.008565999738 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 C12 Shell 12 SP 6 bf 33 - 36 3.561531546467 -2.712162360727 0.003380958379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 4.338832196440 -3.397073784038 -1.733055679856 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 38 - 38 4.552639530124 -3.007680446660 1.740875193929 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.234124083195 1.851793651626 -0.008672599066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.431942659017 4.854737261250 -0.011536037295 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.6202519440 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.206677060789 A.U. after 19 cycles NFock= 18 Conv=0.56D-08 -V/T= 1.0084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09805 -0.97526 -0.96220 -0.85654 -0.83895 Alpha occ. eigenvalues -- -0.76648 -0.72589 -0.62212 -0.57915 -0.56300 Alpha occ. eigenvalues -- -0.54152 -0.51834 -0.50876 -0.50345 -0.47702 Alpha occ. eigenvalues -- -0.44259 -0.43713 -0.37364 -0.35500 -0.26165 Alpha virt. eigenvalues -- -0.07200 0.01688 0.02541 0.09801 0.13783 Alpha virt. eigenvalues -- 0.14910 0.17194 0.17728 0.18221 0.18640 Alpha virt. eigenvalues -- 0.19053 0.20558 0.21336 0.22157 0.22410 Alpha virt. eigenvalues -- 0.22644 0.23000 0.23222 0.23311 0.23733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09805 -0.97526 -0.96220 -0.85654 -0.83895 1 1 C 1S 0.36360 -0.38755 -0.18090 0.26228 0.22822 2 1PX 0.12101 0.01528 -0.10181 0.02727 -0.17035 3 1PY 0.07328 -0.07623 0.15586 -0.14946 0.13619 4 1PZ 0.00003 0.00024 -0.00076 0.00014 -0.00102 5 2 C 1S 0.36265 -0.07359 -0.44705 0.15301 -0.19771 6 1PX -0.00090 0.20164 -0.04153 -0.20953 -0.08731 7 1PY 0.14314 -0.01233 -0.01041 -0.00270 -0.02094 8 1PZ -0.00008 -0.00030 0.00006 0.00077 0.00019 9 3 C 1S 0.37101 0.35249 -0.30209 -0.18460 -0.06583 10 1PX -0.11846 0.11913 0.06155 -0.11413 0.25879 11 1PY 0.07047 0.09293 0.18268 0.10467 -0.05421 12 1PZ 0.00008 0.00085 0.00108 0.00006 0.00079 13 4 C 1S 0.37473 0.39943 0.22944 0.14459 -0.10913 14 1PX -0.11607 0.11540 -0.08514 0.15692 0.23274 15 1PY -0.07177 -0.05490 0.20357 0.13536 0.03157 16 1PZ 0.00066 0.00063 -0.00034 -0.00100 0.00004 17 5 C 1S 0.36735 -0.00533 0.45364 -0.18226 -0.16915 18 1PX 0.00521 0.20852 0.00757 0.18013 -0.13612 19 1PY -0.14250 0.01938 -0.00498 0.01708 0.01754 20 1PZ 0.00060 0.00019 0.00012 -0.00017 0.00009 21 6 C 1S 0.36440 -0.35766 0.23877 -0.20296 0.27921 22 1PX 0.12450 0.02625 0.09119 -0.05486 -0.15940 23 1PY -0.06823 0.09860 0.14744 -0.17284 -0.10658 24 1PZ 0.00016 -0.00021 -0.00041 0.00041 0.00025 25 7 H 1S 0.10225 -0.16172 -0.07838 0.14632 0.14597 26 8 H 1S 0.10101 -0.02376 -0.19699 0.06698 -0.07454 27 9 H 1S 0.10373 0.00775 0.20303 -0.07098 -0.06077 28 10 H 1S 0.10245 -0.14880 0.10385 -0.10961 0.17514 29 11 C 1S 0.09421 0.31306 0.17267 0.46671 0.34648 30 1PX -0.05864 -0.07268 -0.07121 -0.01577 0.07750 31 1PY -0.03576 -0.07233 0.01081 0.02034 -0.00660 32 1PZ -0.00052 -0.00001 -0.00089 -0.00455 0.00305 33 12 C 1S 0.08798 0.26362 -0.21217 -0.38850 0.42873 34 1PX -0.05887 -0.06616 0.07923 0.02678 0.06030 35 1PY 0.03418 0.06655 -0.00968 0.00886 -0.00069 36 1PZ 0.00007 0.00144 0.00124 0.00156 0.00293 37 13 H 1S 0.02939 0.10376 -0.08690 -0.18561 0.22103 38 14 H 1S 0.02969 0.10868 -0.08204 -0.18096 0.22843 39 15 H 1S 0.03368 0.14240 0.04682 0.20539 0.21632 40 16 H 1S 0.03306 0.11731 0.09177 0.23726 0.16456 6 7 8 9 10 O O O O O Eigenvalues -- -0.76648 -0.72589 -0.62212 -0.57915 -0.56300 1 1 C 1S 0.08813 0.26261 -0.02928 0.00950 0.18840 2 1PX -0.12929 -0.06919 0.34167 -0.18204 -0.14320 3 1PY 0.20287 -0.17193 0.18418 0.29803 -0.10774 4 1PZ -0.00068 -0.00165 -0.00158 -0.00384 0.00249 5 2 C 1S -0.31497 -0.11432 -0.03354 -0.03072 -0.17294 6 1PX 0.02840 -0.29793 -0.05734 0.35390 0.03149 7 1PY 0.19827 -0.00707 0.29261 0.06307 0.31159 8 1PZ 0.00035 0.00116 -0.00110 -0.01433 0.00014 9 3 C 1S 0.19579 -0.20590 -0.12390 0.05474 0.23062 10 1PX 0.04964 0.13451 -0.17083 -0.15616 0.08615 11 1PY 0.32049 0.13233 0.02100 -0.30132 -0.07873 12 1PZ 0.00445 0.00361 -0.00176 -0.02846 0.00212 13 4 C 1S 0.21758 0.21040 -0.12624 0.00025 -0.22620 14 1PX 0.06653 -0.13457 -0.17545 -0.17310 -0.07666 15 1PY -0.30701 0.13638 -0.02758 0.28382 -0.13923 16 1PZ 0.00193 0.00152 -0.00028 -0.01494 0.00187 17 5 C 1S -0.30822 0.10797 -0.03104 -0.04838 0.16915 18 1PX 0.04437 0.30426 -0.04475 0.34031 -0.07307 19 1PY -0.20369 0.00166 -0.29317 -0.00030 0.31664 20 1PZ 0.00226 -0.00002 -0.00045 -0.01031 0.00143 21 6 C 1S 0.08654 -0.25928 -0.03256 0.00905 -0.19137 22 1PX -0.11952 0.06715 0.35021 -0.19717 0.14755 23 1PY -0.20878 -0.17607 -0.17454 -0.30118 -0.06661 24 1PZ 0.00085 -0.00006 -0.00038 -0.00414 0.00093 25 7 H 1S 0.04208 0.20891 -0.27048 0.00648 0.22342 26 8 H 1S -0.25750 -0.05053 -0.20699 -0.05246 -0.30561 27 9 H 1S -0.26076 0.04550 -0.20507 -0.02185 0.31199 28 10 H 1S 0.03972 -0.20498 -0.27365 0.02240 -0.21295 29 11 C 1S -0.16739 -0.25279 0.09141 0.00332 0.00146 30 1PX -0.05120 -0.17885 0.20645 -0.19112 0.23311 31 1PY -0.13638 -0.05874 0.12696 0.32566 0.14031 32 1PZ -0.00444 0.00636 0.00102 0.00024 -0.00107 33 12 C 1S -0.19035 0.26733 0.08736 0.01601 -0.01465 34 1PX -0.06288 0.17151 0.20358 -0.08542 -0.22009 35 1PY 0.10170 -0.06804 -0.11350 -0.08954 0.13311 36 1PZ 0.00487 0.00237 0.00121 -0.07375 0.01105 37 13 H 1S -0.13155 0.18517 0.12030 0.04913 -0.10293 38 14 H 1S -0.11887 0.19023 0.12232 -0.05585 -0.08761 39 15 H 1S -0.07551 -0.19339 0.12723 -0.21767 0.09274 40 16 H 1S -0.16448 -0.16058 0.12360 0.22271 0.10351 11 12 13 14 15 O O O O O Eigenvalues -- -0.54152 -0.51834 -0.50876 -0.50345 -0.47702 1 1 C 1S -0.00615 0.00783 -0.05899 0.01264 0.00268 2 1PX -0.00787 0.33443 -0.20349 0.12497 -0.00107 3 1PY 0.03718 -0.01428 -0.30100 -0.11327 -0.00927 4 1PZ 0.12741 -0.00602 0.00360 -0.00112 0.38465 5 2 C 1S 0.00980 0.07930 -0.01011 -0.03647 -0.00679 6 1PX 0.03660 -0.11708 0.02498 -0.22037 -0.00333 7 1PY -0.00051 0.40989 0.03807 -0.06317 0.01150 8 1PZ 0.18907 -0.00661 0.00091 0.00388 0.33105 9 3 C 1S 0.00280 -0.00092 0.03303 0.05396 -0.00280 10 1PX -0.02221 -0.18296 -0.24444 0.28614 -0.00786 11 1PY -0.02969 0.08736 0.24765 0.05808 0.00005 12 1PZ 0.31592 -0.00931 0.00143 0.00708 0.24583 13 4 C 1S -0.00464 0.01356 0.02662 -0.00476 0.00626 14 1PX -0.02436 0.25377 -0.29176 0.12458 0.01814 15 1PY 0.02943 0.00798 -0.25403 -0.06539 -0.00303 16 1PZ 0.19945 -0.00466 0.00251 0.00702 0.36550 17 5 C 1S -0.00709 -0.10040 -0.02670 -0.04806 -0.00057 18 1PX 0.04108 -0.02093 0.04386 -0.22291 -0.01588 19 1PY 0.00744 0.38665 -0.10819 -0.14387 0.00079 20 1PZ 0.12469 -0.00351 0.00320 0.00486 0.40798 21 6 C 1S 0.00404 -0.00137 -0.03933 0.04252 -0.00130 22 1PX -0.03287 -0.27235 -0.21746 0.19637 0.01245 23 1PY -0.03117 0.07883 0.29864 0.11755 0.01032 24 1PZ 0.10542 -0.00397 0.00215 0.00156 0.41833 25 7 H 1S -0.01187 -0.20367 0.21554 -0.02985 0.00754 26 8 H 1S 0.00563 -0.25697 -0.03192 0.02260 -0.01060 27 9 H 1S 0.00212 0.23114 -0.08862 -0.12035 -0.00025 28 10 H 1S 0.01192 0.20452 0.22996 -0.06343 -0.00537 29 11 C 1S -0.00528 -0.00453 -0.01401 0.00266 0.00750 30 1PX -0.02290 -0.26380 0.19764 -0.35359 -0.00172 31 1PY 0.04934 0.00249 0.34379 0.45503 -0.02600 32 1PZ 0.07810 -0.00027 -0.00454 0.00918 0.15583 33 12 C 1S 0.00156 0.01095 -0.00269 0.03743 -0.00187 34 1PX 0.03019 0.18192 0.26571 -0.19751 -0.03913 35 1PY 0.04815 -0.08586 -0.13925 0.12194 -0.08616 36 1PZ 0.66412 -0.00790 -0.01055 -0.01005 -0.29754 37 13 H 1S -0.39589 0.08025 0.11328 -0.05998 0.20479 38 14 H 1S 0.39969 0.07294 0.10101 -0.07287 -0.20191 39 15 H 1S -0.03036 -0.16919 -0.00274 -0.38698 0.00903 40 16 H 1S 0.03221 0.00882 0.24200 0.34115 -0.01553 16 17 18 19 20 O O O O O Eigenvalues -- -0.44259 -0.43713 -0.37364 -0.35500 -0.26165 1 1 C 1S -0.01519 0.00040 -0.00004 -0.00258 -0.01119 2 1PX 0.24309 -0.20832 -0.00749 -0.00703 -0.02509 3 1PY 0.22655 0.24686 -0.00245 -0.00166 0.00604 4 1PZ 0.00070 0.00005 -0.51330 0.09564 0.24018 5 2 C 1S 0.01495 0.00716 -0.00056 0.01463 0.05216 6 1PX -0.25092 0.20250 0.00689 0.02114 0.07246 7 1PY -0.23219 -0.24959 -0.00073 0.00714 0.02689 8 1PZ 0.00415 -0.00111 -0.44618 -0.38186 0.13985 9 3 C 1S 0.00238 -0.00147 0.00221 -0.00086 0.00252 10 1PX 0.25436 -0.19867 -0.01251 0.00019 -0.01295 11 1PY 0.22252 0.27398 -0.00215 -0.00914 -0.00187 12 1PZ -0.00040 -0.00223 0.04256 -0.50060 -0.25756 13 4 C 1S -0.01265 0.00208 -0.00143 -0.01279 -0.05100 14 1PX -0.23947 0.21998 0.00191 -0.00300 -0.00752 15 1PY -0.21120 -0.27466 0.00503 0.02490 0.07782 16 1PZ 0.01488 -0.00340 0.52637 -0.19693 0.06261 17 5 C 1S 0.00293 -0.00473 -0.00060 0.00183 0.00707 18 1PX 0.25413 -0.23998 -0.00425 0.00476 0.00908 19 1PY 0.20929 0.24532 -0.00051 -0.00938 -0.01476 20 1PZ 0.02161 0.00249 0.30506 0.41576 -0.23186 21 6 C 1S 0.00941 -0.00758 -0.00029 0.00090 0.00070 22 1PX -0.24564 0.21125 0.00288 0.00276 0.00409 23 1PY -0.23311 -0.23745 0.00103 0.00392 0.00366 24 1PZ 0.01607 0.00051 -0.12627 0.54054 -0.09412 25 7 H 1S -0.28444 0.04405 0.00437 0.00622 0.01763 26 8 H 1S 0.19536 0.21865 -0.00084 -0.00113 0.00210 27 9 H 1S 0.17826 0.21129 -0.00145 -0.00792 -0.01633 28 10 H 1S 0.09148 -0.26064 -0.00221 0.00030 -0.00199 29 11 C 1S -0.08933 0.00778 0.00208 -0.00509 -0.01603 30 1PX 0.28575 -0.11409 -0.00177 -0.01233 -0.02613 31 1PY 0.19574 0.07802 -0.00477 0.00714 0.01386 32 1PZ 0.00669 -0.01321 0.38491 -0.13842 0.54695 33 12 C 1S 0.02396 -0.07297 -0.00202 0.00119 0.00220 34 1PX -0.06988 0.30710 0.00976 0.09393 0.32888 35 1PY 0.13574 -0.14192 0.01085 0.17259 0.59369 36 1PZ -0.03576 -0.00493 -0.02020 0.09364 -0.09012 37 13 H 1S -0.01897 0.08952 0.01221 -0.10416 -0.03019 38 14 H 1S -0.05020 0.08672 -0.01484 0.10509 0.02310 39 15 H 1S 0.07257 -0.10889 0.00347 -0.00752 -0.00428 40 16 H 1S 0.10626 0.07871 -0.00223 0.00319 0.00590 21 22 23 24 25 V V V V V Eigenvalues -- -0.07200 0.01688 0.02541 0.09801 0.13783 1 1 C 1S 0.00905 -0.00326 0.00030 0.00229 0.08460 2 1PX 0.01848 -0.00477 0.00446 -0.00002 0.16730 3 1PY -0.00315 0.00240 0.00113 -0.00323 -0.05087 4 1PZ 0.25775 -0.05196 0.53940 -0.38107 -0.00385 5 2 C 1S -0.04769 0.01281 0.00184 -0.00484 0.02389 6 1PX -0.06585 0.01548 -0.00160 -0.00366 0.24945 7 1PY -0.02807 0.00583 0.00001 -0.00164 0.00341 8 1PZ -0.16890 -0.40497 -0.38780 0.38258 0.00015 9 3 C 1S 0.00053 0.00281 -0.00118 0.00259 0.09980 10 1PX 0.00437 -0.00560 0.01169 0.00496 0.38670 11 1PY 0.02748 -0.00446 -0.00010 0.00536 -0.08228 12 1PZ -0.24218 0.52035 -0.12879 -0.40658 0.00294 13 4 C 1S 0.04463 -0.01498 0.00062 0.00428 0.13045 14 1PX 0.00774 -0.00091 0.00242 0.00156 0.42763 15 1PY -0.07301 0.01982 0.00208 -0.00175 0.12762 16 1PZ -0.08512 -0.05039 0.54826 0.44186 -0.00520 17 5 C 1S -0.00912 0.00306 0.00100 -0.00096 0.01534 18 1PX -0.01468 0.00381 0.00259 -0.00245 0.25586 19 1PY 0.01571 -0.00207 -0.00125 0.00065 0.02081 20 1PZ -0.25603 -0.48635 -0.20283 -0.39289 0.00191 21 6 C 1S -0.00081 0.00063 0.00045 0.00039 0.08965 22 1PX -0.00337 0.00178 -0.00022 0.00024 0.17772 23 1PY -0.00489 0.00201 -0.00087 0.00004 0.08036 24 1PZ 0.12777 0.52524 -0.23498 0.38623 -0.00050 25 7 H 1S -0.01548 0.00396 -0.00040 -0.00274 0.08144 26 8 H 1S 0.00405 0.00026 -0.00001 -0.00006 -0.03669 27 9 H 1S 0.01710 -0.00452 -0.00039 0.00086 -0.04874 28 10 H 1S -0.00009 -0.00042 0.00095 -0.00041 0.07386 29 11 C 1S 0.01390 -0.00460 -0.00129 0.00142 -0.23917 30 1PX 0.02720 -0.00739 0.00218 0.00455 0.35337 31 1PY -0.01270 0.00303 0.00215 0.00013 0.19501 32 1PZ 0.57083 0.01573 -0.37983 -0.17887 0.00991 33 12 C 1S -0.00117 0.00035 -0.00302 -0.00206 -0.20630 34 1PX -0.30443 0.09248 -0.00237 -0.03672 0.29905 35 1PY -0.54997 0.16555 -0.00636 -0.06874 -0.18947 36 1PZ 0.12455 -0.04405 0.00430 0.00028 0.00511 37 13 H 1S -0.03735 0.06332 -0.01321 -0.05356 0.00309 38 14 H 1S 0.03236 -0.06412 0.01988 0.05669 -0.00214 39 15 H 1S 0.00906 0.00082 -0.00339 -0.00206 -0.01544 40 16 H 1S -0.00471 0.00147 0.00007 -0.00151 0.02404 26 27 28 29 30 V V V V V Eigenvalues -- 0.14910 0.17194 0.17728 0.18221 0.18640 1 1 C 1S -0.01717 0.12719 0.00423 -0.00777 0.26536 2 1PX -0.10039 -0.03728 0.22319 0.30728 0.15301 3 1PY 0.25958 0.26974 0.15628 -0.36708 0.24297 4 1PZ -0.00219 -0.00096 -0.00371 -0.00106 -0.00159 5 2 C 1S 0.12592 -0.07783 -0.02318 -0.08093 0.06065 6 1PX 0.00368 -0.11458 0.24246 0.44096 0.29579 7 1PY 0.19078 0.10548 0.11180 -0.02322 0.06267 8 1PZ -0.00243 -0.00045 -0.00026 -0.00236 -0.00118 9 3 C 1S -0.18333 0.41116 -0.25606 -0.00213 -0.30379 10 1PX -0.18785 0.21695 0.00469 0.14067 0.28400 11 1PY 0.34815 0.18205 0.17102 0.39448 -0.21551 12 1PZ 0.00229 0.00046 -0.00133 0.00471 0.00032 13 4 C 1S 0.20169 -0.30837 -0.29654 -0.07008 0.32685 14 1PX 0.11843 -0.23808 0.02574 -0.21428 -0.26707 15 1PY 0.35864 0.24506 -0.27865 0.31285 -0.20168 16 1PZ -0.00148 -0.00295 0.00234 -0.00317 0.00139 17 5 C 1S -0.14296 0.04780 -0.02078 -0.06238 -0.05321 18 1PX -0.07184 0.02780 0.41721 -0.27139 -0.31990 19 1PY 0.20828 0.18050 -0.03523 0.02759 0.05159 20 1PZ 0.00293 0.00382 -0.00109 0.00317 -0.00326 21 6 C 1S 0.01213 -0.09706 -0.05853 0.04397 -0.25925 22 1PX 0.06385 -0.00288 0.30422 -0.05154 -0.19039 23 1PY 0.25577 0.28394 0.15297 -0.34104 0.24038 24 1PZ -0.00102 -0.00177 0.00024 -0.00004 0.00176 25 7 H 1S 0.09052 0.00243 0.30120 0.08665 0.04995 26 8 H 1S 0.13468 0.21513 0.14555 0.03579 0.00947 27 9 H 1S -0.13727 -0.26307 0.06261 0.02036 -0.01747 28 10 H 1S -0.11516 -0.06925 0.26928 0.09343 -0.08335 29 11 C 1S -0.18627 0.14463 0.13244 0.03635 -0.01897 30 1PX 0.25399 -0.19028 -0.15364 -0.07147 -0.05565 31 1PY 0.18733 -0.04049 -0.14796 0.04394 -0.05975 32 1PZ -0.00843 -0.00134 -0.00036 -0.00446 0.00548 33 12 C 1S 0.20175 -0.17878 0.11428 0.01989 0.00315 34 1PX -0.32096 0.20336 -0.15001 -0.06361 0.09704 35 1PY 0.13362 -0.15809 0.05593 -0.02223 -0.03576 36 1PZ 0.00959 0.01278 0.00906 0.01870 -0.00608 37 13 H 1S 0.00332 0.03852 -0.01782 0.01673 -0.06585 38 14 H 1S -0.00692 0.02344 -0.02883 -0.00790 -0.05808 39 15 H 1S 0.04611 0.04217 -0.07133 0.07141 0.03747 40 16 H 1S -0.03510 -0.10591 0.03624 -0.09400 0.08931 31 32 33 34 35 V V V V V Eigenvalues -- 0.19053 0.20558 0.21336 0.22157 0.22410 1 1 C 1S -0.16470 0.44153 -0.08013 -0.30222 -0.11622 2 1PX -0.24305 -0.00043 0.01994 0.15238 0.36047 3 1PY 0.06796 -0.03505 0.11572 0.24990 -0.02307 4 1PZ -0.00470 0.00282 0.00006 -0.00093 0.00086 5 2 C 1S 0.33444 -0.28521 -0.23765 0.13296 -0.34606 6 1PX 0.03476 0.11973 -0.17268 -0.20485 -0.03182 7 1PY 0.34043 -0.12597 0.25206 -0.15383 0.07301 8 1PZ -0.00212 0.00015 -0.00027 0.00103 -0.00009 9 3 C 1S -0.14102 0.02753 0.12953 0.06270 0.05636 10 1PX 0.27185 -0.24768 -0.02220 -0.02782 -0.17042 11 1PY 0.21546 0.02024 -0.12848 -0.09005 -0.11733 12 1PZ 0.00184 0.00106 0.00147 -0.00054 0.00292 13 4 C 1S -0.20386 -0.03704 0.10307 0.09440 0.00905 14 1PX 0.21929 0.21328 0.01248 0.00235 0.11196 15 1PY -0.02630 0.01134 0.14684 0.01311 -0.03230 16 1PZ -0.00110 -0.00033 -0.00061 -0.00031 -0.00086 17 5 C 1S 0.38541 0.30003 -0.24165 0.18944 0.20856 18 1PX -0.07350 -0.08194 -0.16768 -0.20505 -0.02007 19 1PY -0.31291 -0.03430 -0.34355 0.16384 0.02987 20 1PZ 0.00292 0.00056 0.00020 -0.00043 -0.00038 21 6 C 1S -0.18959 -0.39228 -0.22383 -0.28196 0.12932 22 1PX -0.31374 0.01283 0.08222 0.10060 -0.33625 23 1PY -0.16841 -0.00473 -0.05763 -0.24993 -0.01840 24 1PZ 0.00139 -0.00046 0.00024 0.00091 0.00037 25 7 H 1S -0.04398 -0.35926 0.11542 0.42198 0.32242 26 8 H 1S 0.07761 0.10827 0.41096 -0.23079 0.30100 27 9 H 1S 0.00391 -0.20409 0.47673 -0.27584 -0.16466 28 10 H 1S -0.04145 0.32159 0.24189 0.36788 -0.32487 29 11 C 1S 0.02974 0.00159 -0.07114 0.01081 0.01052 30 1PX 0.05972 0.11717 0.03355 0.01880 0.18214 31 1PY -0.03481 0.03137 0.08881 0.09008 -0.18142 32 1PZ 0.00130 -0.00183 -0.00037 0.00138 0.00147 33 12 C 1S 0.01452 0.03130 -0.06084 -0.03231 -0.03359 34 1PX 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-0.00948 0.03993 -0.08340 -0.00312 13 4 C 1S 0.05041 -0.13348 -0.06462 -0.00175 0.10083 14 1PX -0.07499 0.04319 0.16036 0.08932 -0.08505 15 1PY 0.01732 0.18482 -0.11840 -0.08977 -0.11834 16 1PZ 0.00094 0.00104 -0.01015 0.02329 -0.00090 17 5 C 1S 0.00588 -0.04708 0.16141 0.09922 -0.03015 18 1PX -0.03018 -0.02466 0.06892 0.02889 -0.00034 19 1PY 0.23117 -0.25374 -0.05572 -0.00092 0.13284 20 1PZ -0.00014 0.00097 0.00249 -0.00546 -0.00124 21 6 C 1S 0.03262 -0.12531 0.01926 0.01820 0.05765 22 1PX 0.19535 -0.10743 -0.13766 -0.07672 0.09225 23 1PY -0.17641 0.14608 0.01668 -0.00758 -0.06393 24 1PZ -0.00001 0.00005 -0.00073 0.00175 0.00070 25 7 H 1S -0.11585 0.09386 0.04680 0.04291 -0.07301 26 8 H 1S 0.19819 -0.31477 0.05292 0.07627 0.11416 27 9 H 1S -0.21224 0.22351 -0.06428 -0.06396 -0.07770 28 10 H 1S 0.19142 -0.05266 -0.11210 -0.06043 0.04991 29 11 C 1S -0.35424 -0.23409 -0.26367 -0.11248 0.12498 30 1PX -0.09327 -0.01679 -0.36319 -0.17348 0.03154 31 1PY -0.35464 -0.25709 0.27762 0.17393 0.05783 32 1PZ -0.00176 -0.00082 0.00153 -0.00605 0.00946 33 12 C 1S 0.01310 -0.22160 -0.06604 0.01339 -0.47975 34 1PX 0.04014 -0.15319 -0.09956 0.03088 -0.25365 35 1PY -0.03512 0.06829 -0.00821 0.07772 0.15744 36 1PZ 0.00862 0.07768 -0.29957 0.57288 0.02683 37 13 H 1S -0.03213 0.29702 -0.16673 0.45146 0.48927 38 14 H 1S -0.04475 0.17375 0.31575 -0.47004 0.44420 39 15 H 1S 0.16958 0.06226 0.59030 0.29049 -0.09239 40 16 H 1S 0.57214 0.38288 -0.06954 -0.07658 -0.12952 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10658 2 1PX -0.06148 1.03811 3 1PY -0.03540 0.03978 0.99769 4 1PZ -0.00621 -0.01345 0.00233 0.98916 5 2 C 1S 0.29285 0.43669 -0.23263 0.02619 1.10922 6 1PX -0.42598 -0.46497 0.32011 0.03913 -0.00003 7 1PY 0.24575 0.31336 -0.07286 0.01883 -0.07097 8 1PZ -0.00076 0.00412 0.00380 0.75522 0.00240 9 3 C 1S -0.00216 -0.01732 -0.00019 -0.00027 0.30141 10 1PX 0.00225 0.00830 -0.00931 -0.00386 -0.40836 11 1PY 0.00018 0.01921 0.00584 -0.00613 -0.24609 12 1PZ 0.00810 0.01598 -0.00330 0.00676 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14 H 1S 0.84722 39 15 H 1S 0.84890 40 16 H 1S 0.85785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.131535 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178893 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.955944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.988912 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.160995 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152271 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.852484 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842314 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846444 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851299 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285322 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.352860 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.846758 0.000000 0.000000 0.000000 14 H 0.000000 0.847225 0.000000 0.000000 15 H 0.000000 0.000000 0.848896 0.000000 16 H 0.000000 0.000000 0.000000 0.857847 Mulliken charges: 1 1 C -0.131535 2 C -0.178893 3 C 0.044056 4 C 0.011088 5 C -0.160995 6 C -0.152271 7 H 0.147516 8 H 0.157686 9 H 0.153556 10 H 0.148701 11 C -0.285322 12 C -0.352860 13 H 0.153242 14 H 0.152775 15 H 0.151104 16 H 0.142153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015980 2 C -0.021207 3 C 0.044056 4 C 0.011088 5 C -0.007439 6 C -0.003570 11 C 0.007935 12 C -0.046843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2007 Y= 0.2459 Z= 0.0943 Tot= 0.3311 N-N= 1.856202519440D+02 E-N=-3.213900961652D+02 KE=-2.462358433961D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.098050 -1.087282 2 O -0.975257 -0.972642 3 O -0.962195 -0.960205 4 O -0.856535 -0.863740 5 O -0.838953 -0.845949 6 O -0.766483 -0.753240 7 O -0.725892 -0.719843 8 O -0.622117 -0.607089 9 O -0.579154 -0.520010 10 O -0.562998 -0.579377 11 O -0.541525 -0.547108 12 O -0.518337 -0.498895 13 O -0.508758 -0.481159 14 O -0.503446 -0.491740 15 O -0.477021 -0.467443 16 O -0.442590 -0.419399 17 O -0.437127 -0.417558 18 O -0.373644 -0.389224 19 O -0.355001 -0.375247 20 O -0.261653 -0.314641 21 V -0.072001 -0.312050 22 V 0.016877 -0.264870 23 V 0.025412 -0.255194 24 V 0.098007 -0.218400 25 V 0.137832 -0.190744 26 V 0.149100 -0.195729 27 V 0.171945 -0.210982 28 V 0.177280 -0.194273 29 V 0.182209 -0.141704 30 V 0.186401 -0.177975 31 V 0.190527 -0.180679 32 V 0.205580 -0.235236 33 V 0.213359 -0.227070 34 V 0.221570 -0.216505 35 V 0.224100 -0.207256 36 V 0.226437 -0.213146 37 V 0.229999 -0.204572 38 V 0.232220 -0.211580 39 V 0.233109 -0.209708 40 V 0.237328 -0.222252 Total kinetic energy from orbitals=-2.462358433961D+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 0.022342688 -0.024937241 -0.000322432 2 6 -0.020428688 -0.025605756 -0.014375715 3 6 0.108759813 -0.007769551 -0.000380312 4 6 0.075516745 0.124505821 0.013250201 5 6 -0.044397927 -0.009521148 -0.001199761 6 6 -0.009188136 0.035845719 -0.000866336 7 1 0.002785536 0.004528166 0.001745994 8 1 -0.002220204 0.004816737 0.000174864 9 1 0.002692720 -0.004502091 0.001223751 10 1 0.005435534 0.000095564 0.000139020 11 6 -0.053014105 -0.096975528 -0.001654842 12 6 -0.078921546 0.006569900 0.002664022 13 1 -0.003690884 -0.014625477 0.005028365 14 1 -0.003760438 0.012707307 -0.004910205 15 1 -0.003225302 -0.001175824 -0.001582071 16 1 0.001314194 -0.003956598 0.001065459 ------------------------------------------------------------------- Cartesian Forces: Max 0.124505821 RMS 0.034821924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115889242 RMS 0.018626901 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01539 Eigenvalues --- 0.01590 0.02152 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22493 0.24487 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.33709 0.33720 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42224 0.42380 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-7.35079868D-02 EMin= 2.36824024D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.05620253 RMS(Int)= 0.00397964 Iteration 2 RMS(Cart)= 0.00581709 RMS(Int)= 0.00001789 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00001740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01043 0.00000 -0.01457 -0.01457 2.62190 R2 2.63584 0.02861 0.00000 0.03668 0.03669 2.67253 R3 2.07796 -0.00531 0.00000 -0.00922 -0.00922 2.06874 R4 2.63562 0.02052 0.00000 0.02762 0.02761 2.66324 R5 2.07805 -0.00528 0.00000 -0.00917 -0.00917 2.06888 R6 2.63697 0.02219 0.00000 0.03064 0.03063 2.66760 R7 2.91018 -0.08637 0.00000 -0.17164 -0.17164 2.73854 R8 2.63584 0.03076 0.00000 0.04147 0.04147 2.67730 R9 2.91018 -0.11589 0.00000 -0.23030 -0.23030 2.67988 R10 2.63643 -0.01533 0.00000 -0.02078 -0.02078 2.61565 R11 2.07825 -0.00525 0.00000 -0.00911 -0.00911 2.06914 R12 2.07795 -0.00544 0.00000 -0.00943 -0.00943 2.06852 R13 2.02201 -0.00322 0.00000 -0.00516 -0.00516 2.01685 R14 2.02201 -0.00408 0.00000 -0.00653 -0.00653 2.01548 R15 2.02201 -0.00458 0.00000 -0.00732 -0.00732 2.01468 R16 2.02201 -0.00472 0.00000 -0.00755 -0.00755 2.01446 A1 2.09437 0.00499 0.00000 0.00841 0.00842 2.10279 A2 2.09435 -0.00265 0.00000 -0.00468 -0.00469 2.08966 A3 2.09447 -0.00234 0.00000 -0.00373 -0.00374 2.09073 A4 2.09455 -0.00186 0.00000 -0.00513 -0.00515 2.08940 A5 2.09406 0.00143 0.00000 0.00409 0.00408 2.09814 A6 2.09458 0.00043 0.00000 0.00103 0.00101 2.09559 A7 2.09429 -0.00163 0.00000 -0.00085 -0.00087 2.09342 A8 2.09462 0.00662 0.00000 0.01323 0.01323 2.10785 A9 2.09427 -0.00500 0.00000 -0.01238 -0.01238 2.08190 A10 2.09429 -0.00329 0.00000 -0.00404 -0.00406 2.09023 A11 2.09407 -0.00383 0.00000 -0.01005 -0.01004 2.08402 A12 2.09483 0.00712 0.00000 0.01409 0.01410 2.10892 A13 2.09448 -0.00237 0.00000 -0.00531 -0.00531 2.08917 A14 2.09459 0.00110 0.00000 0.00240 0.00240 2.09699 A15 2.09411 0.00127 0.00000 0.00290 0.00290 2.09702 A16 2.09440 0.00416 0.00000 0.00692 0.00694 2.10134 A17 2.09453 -0.00198 0.00000 -0.00316 -0.00317 2.09137 A18 2.09426 -0.00218 0.00000 -0.00377 -0.00378 2.09048 A19 2.09440 -0.00102 0.00000 -0.00312 -0.00312 2.09127 A20 2.09440 -0.00034 0.00000 -0.00103 -0.00103 2.09336 A21 2.09440 0.00136 0.00000 0.00415 0.00414 2.09854 A22 2.09440 -0.00109 0.00000 -0.00331 -0.00335 2.09105 A23 2.09440 -0.00109 0.00000 -0.00334 -0.00338 2.09102 A24 2.09440 0.00218 0.00000 0.00665 0.00662 2.10101 D1 0.00056 0.00072 0.00000 0.00530 0.00530 0.00586 D2 3.14078 -0.00070 0.00000 -0.00525 -0.00527 3.13550 D3 -3.14112 0.00154 0.00000 0.01148 0.01149 -3.12963 D4 -0.00091 0.00013 0.00000 0.00094 0.00092 0.00001 D5 0.00026 -0.00009 0.00000 -0.00078 -0.00077 -0.00051 D6 3.14140 0.00027 0.00000 0.00199 0.00198 -3.13980 D7 -3.14124 -0.00092 0.00000 -0.00697 -0.00697 3.13497 D8 -0.00010 -0.00056 0.00000 -0.00420 -0.00421 -0.00431 D9 -0.00099 -0.00109 0.00000 -0.00795 -0.00795 -0.00894 D10 3.14093 -0.00197 0.00000 -0.01500 -0.01505 3.12588 D11 -3.14120 0.00032 0.00000 0.00259 0.00260 -3.13860 D12 0.00072 -0.00056 0.00000 -0.00445 -0.00450 -0.00379 D13 0.00060 0.00086 0.00000 0.00611 0.00612 0.00672 D14 -3.14153 0.00134 0.00000 0.00998 0.00996 -3.13157 D15 -3.14132 0.00174 0.00000 0.01316 0.01312 -3.12820 D16 -0.00026 0.00222 0.00000 0.01703 0.01696 0.01670 D17 1.44561 -0.01282 0.00000 -0.12101 -0.12100 1.32461 D18 -1.69598 -0.01114 0.00000 -0.10523 -0.10523 -1.80121 D19 -1.69566 -0.01370 0.00000 -0.12806 -0.12806 -1.82372 D20 1.44594 -0.01202 0.00000 -0.11228 -0.11229 1.33365 D21 0.00023 -0.00024 0.00000 -0.00160 -0.00161 -0.00138 D22 -3.14158 -0.00071 0.00000 -0.00517 -0.00517 3.13643 D23 -3.14083 -0.00072 0.00000 -0.00546 -0.00550 3.13685 D24 0.00054 -0.00119 0.00000 -0.00904 -0.00906 -0.00852 D25 0.00093 0.00115 0.00000 0.01108 0.01107 0.01200 D26 -3.14066 0.00069 0.00000 0.00683 0.00682 -3.13384 D27 -3.14120 0.00163 0.00000 0.01495 0.01495 -3.12624 D28 0.00040 0.00117 0.00000 0.01070 0.01070 0.01110 D29 -0.00066 -0.00014 0.00000 -0.00107 -0.00107 -0.00173 D30 3.14138 -0.00050 0.00000 -0.00383 -0.00383 3.13755 D31 3.14116 0.00033 0.00000 0.00250 0.00249 -3.13954 D32 0.00001 -0.00003 0.00000 -0.00026 -0.00027 -0.00026 Item Value Threshold Converged? Maximum Force 0.115889 0.000450 NO RMS Force 0.018627 0.000300 NO Maximum Displacement 0.240978 0.001800 NO RMS Displacement 0.059315 0.001200 NO Predicted change in Energy=-3.908893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.416066 0.585389 -0.011334 2 6 0 -4.028666 0.575748 -0.018597 3 6 0 -3.321555 1.794784 -0.006710 4 6 0 -4.026108 3.017998 0.001558 5 6 0 -5.442862 3.013541 0.006114 6 6 0 -6.124899 1.809111 0.000756 7 1 0 -5.965522 -0.361463 -0.009195 8 1 0 -3.484318 -0.374131 -0.022191 9 1 0 -5.995734 3.958581 0.017418 10 1 0 -7.219476 1.804210 0.008104 11 6 0 -3.303106 4.237982 0.001108 12 6 0 -1.872529 1.811286 0.005613 13 1 0 -1.332460 1.596240 -0.888087 14 1 0 -1.352722 2.024184 0.911618 15 1 0 -2.236092 4.222581 -0.016566 16 1 0 -3.826699 5.167062 0.014482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387452 0.000000 3 C 2.418601 1.409325 0.000000 4 C 2.801738 2.442335 1.411636 0.000000 5 C 2.428363 2.818403 2.446523 1.416769 0.000000 6 C 1.414244 2.432232 2.803391 2.422051 1.384144 7 H 1.094731 2.151712 3.411740 3.896434 3.415269 8 H 2.156953 1.094805 2.175069 3.435206 3.913185 9 H 3.422758 3.913338 3.440034 2.182745 1.094941 10 H 2.176739 3.419225 3.897961 3.416273 2.149149 11 C 4.219739 3.733469 2.443281 1.418131 2.465327 12 C 3.749635 2.485170 1.449172 2.468617 3.767319 13 H 4.297249 3.011137 2.184661 3.173106 4.438890 14 H 4.408257 3.181815 2.184549 2.993804 4.304417 15 H 4.831297 4.063585 2.659422 2.157662 3.427195 16 H 4.849586 4.595873 3.409967 2.158334 2.692528 6 7 8 9 10 6 C 0.000000 7 H 2.176440 0.000000 8 H 3.426330 2.481271 0.000000 9 H 2.153412 4.320232 5.008111 0.000000 10 H 1.094613 2.502566 4.324060 2.477690 0.000000 11 C 3.723162 5.314458 4.615731 2.707135 4.610993 12 C 4.252373 4.633967 2.715637 4.648853 5.346952 13 H 4.878814 5.105910 3.043457 5.305348 5.958470 14 H 4.863085 5.274195 3.341798 5.108722 5.939994 15 H 4.576894 5.909498 4.763177 3.769053 5.539246 16 H 4.069121 5.927876 5.551881 2.482972 4.777002 11 12 13 14 15 11 C 0.000000 12 C 2.816989 0.000000 13 H 3.413636 1.066124 0.000000 14 H 3.087705 1.066006 1.849996 0.000000 15 H 1.067271 2.438650 2.910973 2.544565 0.000000 16 H 1.066544 3.883309 4.448216 4.099157 1.850146 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838854 -0.766755 0.003157 2 6 0 -0.619107 -1.427970 -0.002648 3 6 0 0.578355 -0.684817 -0.000908 4 6 0 0.532052 0.726056 -0.004217 5 6 0 -0.720239 1.388617 -0.001021 6 6 0 -1.888683 0.646611 0.003662 7 1 0 -2.769113 -1.343777 0.013177 8 1 0 -0.585584 -2.522248 0.002746 9 1 0 -0.763535 2.482700 0.001329 10 1 0 -2.856870 1.157249 0.009971 11 6 0 1.743943 1.462468 -0.014806 12 6 0 1.864847 -1.351790 0.012700 13 1 0 2.237311 -1.803034 -0.878518 14 1 0 2.426698 -1.400917 0.917288 15 1 0 2.678223 0.946796 -0.031287 16 1 0 1.718984 2.528711 -0.010215 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3860974 2.3022642 1.3827016 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.1501493548 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.002043 -0.000586 -0.008414 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.163450384103 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0066 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 0.026675640 -0.020034963 -0.000271911 2 6 -0.032408784 -0.022952025 -0.018650578 3 6 0.076313054 -0.012697436 -0.000070041 4 6 0.038785476 0.079663853 0.018091497 5 6 -0.042164823 -0.019760028 -0.000793656 6 6 -0.003713005 0.034550081 -0.000751509 7 1 0.000512479 0.003183935 0.001898536 8 1 -0.000549181 0.003439819 0.000115043 9 1 0.002768971 -0.002320177 0.001056866 10 1 0.002991759 -0.001369951 -0.000018046 11 6 -0.032369653 -0.049670124 -0.001898688 12 6 -0.049183981 -0.001733552 0.001750131 13 1 0.003003194 -0.018886793 0.004854152 14 1 0.002864673 0.018039460 -0.004544639 15 1 0.003900577 0.005519589 -0.000836304 16 1 0.002573606 0.005028313 0.000069147 ------------------------------------------------------------------- Cartesian Forces: Max 0.079663853 RMS 0.023889754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046857310 RMS 0.011608905 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.32D-02 DEPred=-3.91D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1463D+00 Trust test= 1.11D+00 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00237 0.00237 0.00238 0.01535 Eigenvalues --- 0.01590 0.02149 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.15169 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.20455 0.22000 0.23250 0.24514 Eigenvalues --- 0.25000 0.27067 0.29472 0.33703 0.33714 Eigenvalues --- 0.33723 0.33726 0.37227 0.37230 0.37230 Eigenvalues --- 0.37511 0.42308 0.44530 0.46205 0.46435 Eigenvalues --- 0.46474 0.55912 RFO step: Lambda=-2.30675119D-02 EMin= 1.94174889D-03 Quartic linear search produced a step of 0.71005. Iteration 1 RMS(Cart)= 0.07592907 RMS(Int)= 0.03811049 Iteration 2 RMS(Cart)= 0.04655160 RMS(Int)= 0.00345314 Iteration 3 RMS(Cart)= 0.00353872 RMS(Int)= 0.00018787 Iteration 4 RMS(Cart)= 0.00001605 RMS(Int)= 0.00018731 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62190 -0.01687 -0.01034 -0.04714 -0.05769 2.56421 R2 2.67253 0.02064 0.02605 0.03716 0.06289 2.73543 R3 2.06874 -0.00301 -0.00655 -0.00612 -0.01267 2.05607 R4 2.66324 0.02419 0.01961 0.06163 0.08134 2.74458 R5 2.06888 -0.00326 -0.00651 -0.00723 -0.01374 2.05514 R6 2.66760 0.03778 0.02175 0.10579 0.12786 2.79546 R7 2.73854 -0.04332 -0.12187 -0.07890 -0.20077 2.53777 R8 2.67730 0.02983 0.02944 0.07130 0.10093 2.77824 R9 2.67988 -0.04686 -0.16352 -0.04952 -0.21305 2.46683 R10 2.61565 -0.01803 -0.01475 -0.04654 -0.06141 2.55424 R11 2.06914 -0.00339 -0.00647 -0.00784 -0.01431 2.05483 R12 2.06852 -0.00299 -0.00670 -0.00587 -0.01257 2.05595 R13 2.01685 0.00383 -0.00366 0.01851 0.01485 2.03170 R14 2.01548 0.00312 -0.00464 0.01667 0.01204 2.02751 R15 2.01468 0.00126 -0.00520 0.00999 0.00479 2.01947 R16 2.01446 0.00114 -0.00536 0.00966 0.00430 2.01876 A1 2.10279 0.00510 0.00598 0.00668 0.01212 2.11491 A2 2.08966 -0.00134 -0.00333 0.00738 0.00431 2.09396 A3 2.09073 -0.00376 -0.00266 -0.01406 -0.01646 2.07427 A4 2.08940 0.00308 -0.00366 0.02207 0.01825 2.10764 A5 2.09814 -0.00027 0.00290 -0.00211 0.00078 2.09891 A6 2.09559 -0.00282 0.00072 -0.02008 -0.01936 2.07623 A7 2.09342 -0.00652 -0.00062 -0.02320 -0.02339 2.07003 A8 2.10785 0.00003 0.00940 -0.01767 -0.00850 2.09935 A9 2.08190 0.00648 -0.00879 0.04088 0.03186 2.11376 A10 2.09023 -0.01024 -0.00288 -0.04070 -0.04309 2.04714 A11 2.08402 0.00910 -0.00713 0.05321 0.04575 2.12977 A12 2.10892 0.00114 0.01001 -0.01256 -0.00288 2.10605 A13 2.08917 0.00352 -0.00377 0.02661 0.02291 2.11208 A14 2.09699 -0.00302 0.00170 -0.02365 -0.02198 2.07501 A15 2.09702 -0.00050 0.00206 -0.00297 -0.00095 2.09607 A16 2.10134 0.00504 0.00493 0.00848 0.01297 2.11431 A17 2.09137 -0.00395 -0.00225 -0.01662 -0.01865 2.07271 A18 2.09048 -0.00109 -0.00268 0.00814 0.00567 2.09615 A19 2.09127 0.00432 -0.00222 0.03991 0.03766 2.12894 A20 2.09336 0.00259 -0.00073 0.02292 0.02216 2.11552 A21 2.09854 -0.00691 0.00294 -0.06287 -0.05996 2.03858 A22 2.09105 0.00150 -0.00238 0.01664 0.01400 2.10504 A23 2.09102 0.00211 -0.00240 0.02182 0.01916 2.11018 A24 2.10101 -0.00362 0.00470 -0.03774 -0.03330 2.06771 D1 0.00586 0.00098 0.00376 0.01385 0.01768 0.02354 D2 3.13550 -0.00050 -0.00374 0.00268 -0.00111 3.13440 D3 -3.12963 0.00166 0.00816 0.01385 0.02209 -3.10755 D4 0.00001 0.00018 0.00065 0.00268 0.00330 0.00331 D5 -0.00051 -0.00027 -0.00055 -0.00715 -0.00769 -0.00821 D6 -3.13980 0.00005 0.00141 -0.00606 -0.00469 3.13869 D7 3.13497 -0.00094 -0.00495 -0.00707 -0.01198 3.12299 D8 -0.00431 -0.00062 -0.00299 -0.00599 -0.00898 -0.01329 D9 -0.00894 -0.00118 -0.00564 -0.01065 -0.01624 -0.02518 D10 3.12588 -0.00189 -0.01069 -0.00923 -0.01983 3.10604 D11 -3.13860 0.00028 0.00185 0.00038 0.00218 -3.13643 D12 -0.00379 -0.00043 -0.00320 0.00180 -0.00142 -0.00520 D13 0.00672 0.00070 0.00435 0.00082 0.00516 0.01187 D14 -3.13157 0.00153 0.00707 0.01763 0.02470 -3.10687 D15 -3.12820 0.00142 0.00932 -0.00036 0.00894 -3.11926 D16 0.01670 0.00225 0.01205 0.01645 0.02848 0.04519 D17 1.32461 -0.01667 -0.08592 -0.24979 -0.33568 0.98893 D18 -1.80121 -0.01588 -0.07472 -0.30136 -0.37604 -2.17725 D19 -1.82372 -0.01742 -0.09093 -0.24861 -0.33958 -2.16330 D20 1.33365 -0.01663 -0.07973 -0.30018 -0.37994 0.95371 D21 -0.00138 -0.00007 -0.00114 0.00559 0.00414 0.00276 D22 3.13643 -0.00048 -0.00367 0.00393 -0.00002 3.13641 D23 3.13685 -0.00089 -0.00391 -0.01134 -0.01502 3.12183 D24 -0.00852 -0.00131 -0.00644 -0.01300 -0.01919 -0.02771 D25 0.01200 0.00028 0.00786 -0.04747 -0.03984 -0.02783 D26 -3.13384 -0.00036 0.00484 -0.05936 -0.05474 3.09460 D27 -3.12624 0.00114 0.01062 -0.03042 -0.01957 3.13737 D28 0.01110 0.00050 0.00760 -0.04231 -0.03448 -0.02338 D29 -0.00173 -0.00018 -0.00076 -0.00261 -0.00341 -0.00514 D30 3.13755 -0.00050 -0.00272 -0.00373 -0.00649 3.13107 D31 -3.13954 0.00024 0.00177 -0.00090 0.00084 -3.13870 D32 -0.00026 -0.00008 -0.00019 -0.00202 -0.00223 -0.00248 Item Value Threshold Converged? Maximum Force 0.046857 0.000450 NO RMS Force 0.011609 0.000300 NO Maximum Displacement 0.645772 0.001800 NO RMS Displacement 0.110408 0.001200 NO Predicted change in Energy=-4.858388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.375094 0.590588 -0.036971 2 6 0 -4.018598 0.563256 -0.057261 3 6 0 -3.250090 1.794810 -0.011971 4 6 0 -3.977336 3.082490 0.024142 5 6 0 -5.446469 3.027125 0.027093 6 6 0 -6.098835 1.843618 0.001062 7 1 0 -5.937672 -0.340703 -0.039360 8 1 0 -3.489877 -0.386852 -0.079045 9 1 0 -6.007196 3.958244 0.058250 10 1 0 -7.186460 1.819707 0.013557 11 6 0 -3.354263 4.229581 0.027202 12 6 0 -1.907904 1.755152 0.008642 13 1 0 -1.366363 1.254513 -0.764746 14 1 0 -1.356477 2.240867 0.784037 15 1 0 -2.281104 4.294637 0.028993 16 1 0 -3.895078 5.156071 0.010467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356923 0.000000 3 C 2.442625 1.452370 0.000000 4 C 2.857803 2.520886 1.479294 0.000000 5 C 2.438424 2.848961 2.518771 1.470179 0.000000 6 C 1.447526 2.443382 2.849193 2.456846 1.351646 7 H 1.088027 2.121393 3.432821 3.945276 3.404109 8 H 2.123959 1.087532 2.195824 3.504939 3.936338 9 H 3.427788 3.936217 3.505283 2.210981 1.087368 10 H 2.189597 3.408671 3.936531 3.448653 2.117926 11 C 4.162949 3.726984 2.437313 1.305391 2.413137 12 C 3.657827 2.424869 1.342931 2.458580 3.760279 13 H 4.127999 2.830674 2.099290 3.283447 4.518454 14 H 4.421171 3.257153 2.101991 2.855638 4.233107 15 H 4.826708 4.116980 2.681371 2.084833 3.409711 16 H 4.799618 4.594974 3.422658 2.075256 2.634294 6 7 8 9 10 6 C 0.000000 7 H 2.190631 0.000000 8 H 3.433377 2.448552 0.000000 9 H 2.117383 4.300617 5.023505 0.000000 10 H 1.087960 2.495925 4.306066 2.442540 0.000000 11 C 3.636781 5.250326 4.619646 2.666954 4.526965 12 C 4.191872 4.542460 2.664303 4.654060 5.278953 13 H 4.830092 4.895688 2.770122 5.433674 5.899044 14 H 4.822946 5.322577 3.493023 5.010522 5.895737 15 H 4.536887 5.904366 4.836233 3.741360 5.494364 16 H 3.978564 5.864230 5.558434 2.428603 4.686633 11 12 13 14 15 11 C 0.000000 12 C 2.866199 0.000000 13 H 3.664690 1.068660 0.000000 14 H 2.918721 1.068283 1.836225 0.000000 15 H 1.075130 2.566842 3.272481 2.375500 0.000000 16 H 1.072914 3.938923 4.713545 3.942248 1.829569 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811862 -0.777500 0.006846 2 6 0 -0.629008 -1.442181 -0.010389 3 6 0 0.630037 -0.718265 0.000869 4 6 0 0.596678 0.760652 -0.001150 5 6 0 -0.724701 1.405149 0.000934 6 6 0 -1.858452 0.669276 0.007744 7 1 0 -2.747193 -1.332848 0.030209 8 1 0 -0.611278 -2.529551 -0.004053 9 1 0 -0.779495 2.491130 0.004457 10 1 0 -2.828513 1.161728 0.019104 11 6 0 1.687148 1.477655 -0.029927 12 6 0 1.794953 -1.385992 0.024849 13 1 0 2.026942 -2.102879 -0.732968 14 1 0 2.519590 -1.197924 0.786925 15 1 0 2.664035 1.028663 -0.028211 16 1 0 1.647149 2.548913 -0.074111 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2767722 2.3839631 1.3890294 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.5407212801 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004481 -0.002001 0.001435 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.125243494948 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0050 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 0.007562110 -0.005886464 0.000021477 2 6 -0.015775224 -0.003308870 -0.017415541 3 6 -0.015585155 -0.000410767 0.000403117 4 6 -0.030995736 -0.045662380 0.016578794 5 6 -0.005116250 -0.008630517 -0.000533466 6 6 -0.002083074 0.006413826 -0.000447072 7 1 -0.002802857 0.000675753 0.001316045 8 1 0.003132115 0.000811558 -0.000028136 9 1 0.002644058 0.002365426 0.000639463 10 1 -0.000989830 -0.002858662 -0.000213077 11 6 0.022842705 0.043331819 -0.001587813 12 6 0.013973342 -0.000225336 0.000467056 13 1 0.007290680 -0.018402016 0.009225133 14 1 0.008590263 0.016574882 -0.008292663 15 1 0.004714143 0.006546971 0.000102260 16 1 0.002598710 0.008664778 -0.000235577 ------------------------------------------------------------------- Cartesian Forces: Max 0.045662380 RMS 0.012947642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065833617 RMS 0.009956646 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.82D-02 DEPred=-4.86D-02 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 8.19D-01 DXNew= 8.4853D-01 2.4563D+00 Trust test= 7.86D-01 RLast= 8.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00239 0.00304 0.01520 Eigenvalues --- 0.01569 0.02153 0.02154 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.02159 0.14336 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16052 0.21797 0.21999 0.24430 0.24931 Eigenvalues --- 0.25008 0.26875 0.32541 0.33713 0.33723 Eigenvalues --- 0.33726 0.33964 0.37229 0.37230 0.37232 Eigenvalues --- 0.37569 0.42401 0.44365 0.46320 0.46439 Eigenvalues --- 0.46616 0.72111 RFO step: Lambda=-3.20075136D-02 EMin= 2.37113281D-03 Quartic linear search produced a step of 0.11962. Iteration 1 RMS(Cart)= 0.05901726 RMS(Int)= 0.05188169 Iteration 2 RMS(Cart)= 0.05597607 RMS(Int)= 0.00896945 Iteration 3 RMS(Cart)= 0.00955391 RMS(Int)= 0.00023399 Iteration 4 RMS(Cart)= 0.00021537 RMS(Int)= 0.00009842 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56421 -0.00375 -0.00690 0.01108 0.00416 2.56837 R2 2.73543 0.00261 0.00752 0.00034 0.00783 2.74326 R3 2.05607 0.00087 -0.00152 0.00106 -0.00046 2.05562 R4 2.74458 0.00972 0.00973 -0.00322 0.00652 2.75110 R5 2.05514 0.00081 -0.00164 0.00151 -0.00013 2.05500 R6 2.79546 0.00973 0.01529 -0.02352 -0.00819 2.78727 R7 2.53777 0.02992 -0.02402 0.04232 0.01830 2.55607 R8 2.77824 0.00469 0.01207 -0.01053 0.00157 2.77980 R9 2.46683 0.06583 -0.02548 0.09398 0.06849 2.53532 R10 2.55424 -0.00001 -0.00735 0.01410 0.00674 2.56098 R11 2.05483 0.00068 -0.00171 0.00154 -0.00017 2.05466 R12 2.05595 0.00105 -0.00150 0.00124 -0.00026 2.05569 R13 2.03170 0.00510 0.00178 -0.00114 0.00064 2.03234 R14 2.02751 0.00618 0.00144 0.00131 0.00275 2.03027 R15 2.01947 0.00564 0.00057 0.00320 0.00377 2.02325 R16 2.01876 0.00595 0.00051 0.00389 0.00440 2.02316 A1 2.11491 -0.00072 0.00145 -0.00394 -0.00256 2.11234 A2 2.09396 0.00321 0.00052 0.00856 0.00910 2.10306 A3 2.07427 -0.00250 -0.00197 -0.00468 -0.00662 2.06765 A4 2.10764 0.00407 0.00218 -0.00015 0.00197 2.10961 A5 2.09891 0.00117 0.00009 0.00967 0.00973 2.10864 A6 2.07623 -0.00526 -0.00232 -0.00990 -0.01224 2.06398 A7 2.07003 -0.00380 -0.00280 0.00143 -0.00133 2.06869 A8 2.09935 -0.00018 -0.00102 0.01284 0.01180 2.11115 A9 2.11376 0.00398 0.00381 -0.01430 -0.01051 2.10325 A10 2.04714 -0.00353 -0.00515 0.00903 0.00392 2.05106 A11 2.12977 0.00315 0.00547 -0.02153 -0.01610 2.11367 A12 2.10605 0.00037 -0.00034 0.01239 0.01200 2.11804 A13 2.11208 0.00417 0.00274 -0.00252 0.00022 2.11230 A14 2.07501 -0.00568 -0.00263 -0.00890 -0.01154 2.06347 A15 2.09607 0.00150 -0.00011 0.01139 0.01127 2.10734 A16 2.11431 -0.00022 0.00155 -0.00409 -0.00259 2.11172 A17 2.07271 -0.00281 -0.00223 -0.00413 -0.00634 2.06638 A18 2.09615 0.00303 0.00068 0.00821 0.00891 2.10506 A19 2.12894 0.00400 0.00451 -0.00347 0.00103 2.12997 A20 2.11552 0.00470 0.00265 0.00832 0.01096 2.12648 A21 2.03858 -0.00870 -0.00717 -0.00482 -0.01200 2.02658 A22 2.10504 0.00414 0.00167 0.00843 0.00966 2.11470 A23 2.11018 0.00373 0.00229 0.00429 0.00613 2.11631 A24 2.06771 -0.00783 -0.00398 -0.01148 -0.01591 2.05179 D1 0.02354 0.00083 0.00212 0.00963 0.01175 0.03529 D2 3.13440 -0.00014 -0.00013 -0.00491 -0.00517 3.12923 D3 -3.10755 0.00113 0.00264 0.01671 0.01942 -3.08812 D4 0.00331 0.00016 0.00039 0.00218 0.00251 0.00581 D5 -0.00821 -0.00026 -0.00092 -0.00187 -0.00280 -0.01101 D6 3.13869 -0.00015 -0.00056 0.00073 0.00015 3.13884 D7 3.12299 -0.00053 -0.00143 -0.00880 -0.01022 3.11277 D8 -0.01329 -0.00042 -0.00107 -0.00620 -0.00728 -0.02057 D9 -0.02518 -0.00091 -0.00194 -0.01318 -0.01511 -0.04029 D10 3.10604 -0.00088 -0.00237 -0.01700 -0.01938 3.08667 D11 -3.13643 -0.00007 0.00026 0.00084 0.00101 -3.13542 D12 -0.00520 -0.00003 -0.00017 -0.00298 -0.00326 -0.00846 D13 0.01187 0.00045 0.00062 0.00900 0.00960 0.02147 D14 -3.10687 0.00101 0.00295 0.01415 0.01706 -3.08981 D15 -3.11926 0.00044 0.00107 0.01268 0.01371 -3.10555 D16 0.04519 0.00100 0.00341 0.01784 0.02116 0.06635 D17 0.98893 -0.01767 -0.04015 -0.40071 -0.44086 0.54808 D18 -2.17725 -0.01609 -0.04498 -0.34097 -0.38596 -2.56321 D19 -2.16330 -0.01768 -0.04062 -0.40453 -0.44515 -2.60844 D20 0.95371 -0.01611 -0.04545 -0.34479 -0.39025 0.56346 D21 0.00276 -0.00001 0.00050 -0.00162 -0.00116 0.00160 D22 3.13641 -0.00022 0.00000 -0.00635 -0.00633 3.13008 D23 3.12183 -0.00052 -0.00180 -0.00716 -0.00902 3.11280 D24 -0.02771 -0.00074 -0.00230 -0.01189 -0.01419 -0.04190 D25 -0.02783 -0.00045 -0.00477 0.01221 0.00742 -0.02041 D26 3.09460 -0.00044 -0.00655 0.01381 0.00724 3.10184 D27 3.13737 0.00017 -0.00234 0.01760 0.01528 -3.13053 D28 -0.02338 0.00019 -0.00412 0.01920 0.01510 -0.00828 D29 -0.00514 -0.00015 -0.00041 -0.00209 -0.00249 -0.00764 D30 3.13107 -0.00027 -0.00078 -0.00476 -0.00555 3.12552 D31 -3.13870 0.00010 0.00010 0.00279 0.00291 -3.13579 D32 -0.00248 -0.00002 -0.00027 0.00012 -0.00015 -0.00263 Item Value Threshold Converged? Maximum Force 0.065834 0.000450 NO RMS Force 0.009957 0.000300 NO Maximum Displacement 0.500114 0.001800 NO RMS Displacement 0.117232 0.001200 NO Predicted change in Energy=-2.869136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.385802 0.578685 -0.067657 2 6 0 -4.027275 0.558666 -0.102603 3 6 0 -3.259793 1.793427 -0.026751 4 6 0 -3.989549 3.073620 0.037040 5 6 0 -5.459473 3.018207 0.047718 6 6 0 -6.114132 1.832470 0.002402 7 1 0 -5.951949 -0.350135 -0.074732 8 1 0 -3.484867 -0.382976 -0.143544 9 1 0 -6.008997 3.954611 0.105559 10 1 0 -7.201180 1.798649 0.025671 11 6 0 -3.334993 4.244691 0.048714 12 6 0 -1.907665 1.771631 0.002209 13 1 0 -1.355029 1.004435 -0.500097 14 1 0 -1.351901 2.504269 0.550459 15 1 0 -2.261004 4.298190 0.031014 16 1 0 -3.855206 5.184665 0.058689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359125 0.000000 3 C 2.448915 1.455821 0.000000 4 C 2.860976 2.519110 1.474959 0.000000 5 C 2.443359 2.850110 2.518774 1.471007 0.000000 6 C 1.451671 2.447157 2.854755 2.460794 1.355214 7 H 1.087785 2.128630 3.441636 3.947860 3.406354 8 H 2.131691 1.087461 2.191125 3.497909 3.937473 9 H 3.437332 3.937384 3.499477 2.204317 1.087279 10 H 2.189205 3.409939 3.941739 3.455467 2.126346 11 C 4.202257 3.753522 2.453578 1.341636 2.453096 12 C 3.677695 2.444384 1.352614 2.455734 3.764487 13 H 4.076199 2.738176 2.115347 3.392747 4.604545 14 H 4.512461 3.371866 2.116251 2.746806 4.170015 15 H 4.858890 4.137826 2.697175 2.118366 3.445118 16 H 4.855279 4.632006 3.444170 2.115426 2.695799 6 7 8 9 10 6 C 0.000000 7 H 2.189980 0.000000 8 H 3.441299 2.468260 0.000000 9 H 2.127247 4.308897 5.024733 0.000000 10 H 1.087823 2.487555 4.312668 2.464925 0.000000 11 C 3.680295 5.289246 4.634083 2.690293 4.575047 12 C 4.206907 4.567717 2.674162 4.647258 5.293636 13 H 4.856666 4.811181 2.566758 5.543444 5.923233 14 H 4.840509 5.449672 3.656141 4.897955 5.915012 15 H 4.574625 5.936427 4.841655 3.764446 5.536521 16 H 4.042663 5.920146 5.583607 2.480735 4.760434 11 12 13 14 15 11 C 0.000000 12 C 2.855776 0.000000 13 H 3.836758 1.070657 0.000000 14 H 2.685790 1.070612 1.831169 0.000000 15 H 1.075466 2.551309 3.457122 2.077124 0.000000 16 H 1.074370 3.930001 4.902800 3.700391 1.824303 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840490 -0.742019 0.003338 2 6 0 -0.668442 -1.429577 -0.024714 3 6 0 0.608393 -0.730579 -0.002102 4 6 0 0.604058 0.744373 -0.000162 5 6 0 -0.702515 1.420158 0.006614 6 6 0 -1.856456 0.709534 0.012753 7 1 0 -2.790296 -1.271224 0.036307 8 1 0 -0.660233 -2.516998 -0.020142 9 1 0 -0.719177 2.507237 0.019133 10 1 0 -2.818891 1.216164 0.032793 11 6 0 1.750065 1.440884 -0.039238 12 6 0 1.775193 -1.413849 0.033737 13 1 0 1.869470 -2.374003 -0.430507 14 1 0 2.629599 -1.027381 0.550304 15 1 0 2.710917 0.958024 -0.054672 16 1 0 1.759776 2.514629 -0.074570 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2868719 2.3503627 1.3744769 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.1120885707 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.003119 -0.001129 0.011187 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.100027746956 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0040 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 0.011388171 -0.003562171 0.000062738 2 6 -0.017876047 -0.003099951 -0.008280343 3 6 0.009460203 0.000417852 0.000296657 4 6 -0.007873485 0.000906081 0.007818021 5 6 -0.002840156 -0.009604056 0.000490221 6 6 0.002071705 0.008755165 0.000222349 7 1 -0.001906967 0.000607161 0.000015299 8 1 0.001708946 0.000299511 -0.000586940 9 1 0.001765594 0.001460069 0.000109895 10 1 -0.000536829 -0.001929274 -0.000456011 11 6 -0.003776574 0.002097206 -0.001184217 12 6 -0.008458884 -0.005444177 0.001504055 13 1 0.005620847 -0.007122986 0.008104974 14 1 0.007072585 0.007454536 -0.008607000 15 1 0.002414487 0.004559536 0.000175093 16 1 0.001766404 0.004205499 0.000315208 ------------------------------------------------------------------- Cartesian Forces: Max 0.017876047 RMS 0.005498006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012192671 RMS 0.004258321 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.52D-02 DEPred=-2.87D-02 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 8.39D-01 DXNew= 1.4270D+00 2.5179D+00 Trust test= 8.79D-01 RLast= 8.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00243 0.00931 0.01532 Eigenvalues --- 0.01571 0.02146 0.02154 0.02155 0.02156 Eigenvalues --- 0.02157 0.02158 0.02198 0.12286 0.15987 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16063 0.21691 0.21998 0.24407 0.24984 Eigenvalues --- 0.25260 0.27259 0.32877 0.33713 0.33722 Eigenvalues --- 0.33726 0.34296 0.37028 0.37230 0.37232 Eigenvalues --- 0.37561 0.40204 0.42816 0.44832 0.46388 Eigenvalues --- 0.46808 0.47815 RFO step: Lambda=-1.44292573D-02 EMin= 2.36899721D-03 Quartic linear search produced a step of 0.97687. Iteration 1 RMS(Cart)= 0.06941710 RMS(Int)= 0.09838336 Iteration 2 RMS(Cart)= 0.05712494 RMS(Int)= 0.05179189 Iteration 3 RMS(Cart)= 0.05297244 RMS(Int)= 0.01067577 Iteration 4 RMS(Cart)= 0.01138724 RMS(Int)= 0.00047502 Iteration 5 RMS(Cart)= 0.00032132 RMS(Int)= 0.00034532 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00034532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56837 -0.00950 0.00406 -0.03212 -0.02805 2.54033 R2 2.74326 0.00067 0.00765 0.00264 0.01028 2.75354 R3 2.05562 0.00047 -0.00044 -0.00063 -0.00108 2.05454 R4 2.75110 0.00823 0.00637 0.02060 0.02699 2.77809 R5 2.05500 0.00062 -0.00013 0.00013 0.00000 2.05500 R6 2.78727 0.01219 -0.00800 0.03775 0.02976 2.81703 R7 2.55607 0.00434 0.01788 -0.06611 -0.04824 2.50783 R8 2.77980 -0.00039 0.00153 -0.00051 0.00102 2.78082 R9 2.53532 0.00967 0.06691 -0.13108 -0.06417 2.47115 R10 2.56098 -0.00604 0.00659 -0.02732 -0.02075 2.54023 R11 2.05466 0.00037 -0.00016 -0.00078 -0.00094 2.05372 R12 2.05569 0.00059 -0.00025 -0.00050 -0.00075 2.05494 R13 2.03234 0.00264 0.00062 0.00166 0.00229 2.03462 R14 2.03027 0.00283 0.00269 0.00013 0.00282 2.03308 R15 2.02325 0.00420 0.00369 0.00692 0.01061 2.03386 R16 2.02316 0.00437 0.00430 0.00697 0.01127 2.03443 A1 2.11234 0.00024 -0.00251 0.00036 -0.00220 2.11014 A2 2.10306 0.00188 0.00889 0.00741 0.01629 2.11935 A3 2.06765 -0.00211 -0.00647 -0.00751 -0.01398 2.05366 A4 2.10961 0.00349 0.00192 0.01378 0.01562 2.12523 A5 2.10864 -0.00008 0.00950 -0.00371 0.00572 2.11436 A6 2.06398 -0.00340 -0.01196 -0.00880 -0.02083 2.04316 A7 2.06869 -0.00527 -0.00130 -0.01963 -0.02092 2.04777 A8 2.11115 -0.00392 0.01153 -0.02673 -0.01524 2.09592 A9 2.10325 0.00919 -0.01027 0.04655 0.03624 2.13949 A10 2.05106 -0.00321 0.00383 -0.00909 -0.00527 2.04579 A11 2.11367 0.00872 -0.01573 0.04714 0.03140 2.14507 A12 2.11804 -0.00551 0.01172 -0.03763 -0.02594 2.09211 A13 2.11230 0.00382 0.00022 0.01273 0.01284 2.12515 A14 2.06347 -0.00424 -0.01127 -0.01376 -0.02506 2.03841 A15 2.10734 0.00042 0.01101 0.00131 0.01228 2.11962 A16 2.11172 0.00093 -0.00253 0.00217 -0.00044 2.11128 A17 2.06638 -0.00245 -0.00619 -0.00812 -0.01431 2.05207 A18 2.10506 0.00152 0.00871 0.00606 0.01477 2.11983 A19 2.12997 0.00359 0.00101 0.01872 0.01929 2.14926 A20 2.12648 0.00185 0.01071 -0.00153 0.00875 2.13523 A21 2.02658 -0.00543 -0.01172 -0.01630 -0.02845 1.99813 A22 2.11470 0.00234 0.00944 0.00667 0.01458 2.12928 A23 2.11631 0.00417 0.00599 0.02635 0.03081 2.14712 A24 2.05179 -0.00648 -0.01555 -0.02938 -0.04646 2.00533 D1 0.03529 0.00014 0.01148 -0.01503 -0.00347 0.03182 D2 3.12923 0.00024 -0.00505 0.01673 0.01163 3.14085 D3 -3.08812 -0.00002 0.01898 -0.03246 -0.01342 -3.10154 D4 0.00581 0.00008 0.00245 -0.00070 0.00168 0.00750 D5 -0.01101 0.00001 -0.00273 0.00650 0.00388 -0.00713 D6 3.13884 -0.00021 0.00015 -0.00756 -0.00733 3.13152 D7 3.11277 0.00020 -0.00999 0.02373 0.01376 3.12653 D8 -0.02057 -0.00002 -0.00711 0.00968 0.00256 -0.01801 D9 -0.04029 -0.00033 -0.01476 0.00513 -0.00969 -0.04998 D10 3.08667 -0.00012 -0.01893 0.02023 0.00091 3.08758 D11 -3.13542 -0.00051 0.00099 -0.02595 -0.02486 3.12291 D12 -0.00846 -0.00030 -0.00318 -0.01085 -0.01426 -0.02272 D13 0.02147 0.00044 0.00938 0.01273 0.02194 0.04342 D14 -3.08981 0.00058 0.01666 -0.00248 0.01386 -3.07595 D15 -3.10555 0.00034 0.01339 -0.00166 0.01152 -3.09403 D16 0.06635 0.00048 0.02068 -0.01687 0.00344 0.06979 D17 0.54808 -0.00910 -0.43066 -0.14154 -0.57226 -0.02418 D18 -2.56321 -0.01009 -0.37703 -0.28640 -0.66341 3.05657 D19 -2.60844 -0.00901 -0.43485 -0.12671 -0.56159 3.11316 D20 0.56346 -0.01001 -0.38123 -0.27157 -0.65274 -0.08928 D21 0.00160 -0.00050 -0.00113 -0.02210 -0.02330 -0.02170 D22 3.13008 -0.00015 -0.00618 0.00114 -0.00513 3.12495 D23 3.11280 -0.00038 -0.00882 -0.00528 -0.01443 3.09837 D24 -0.04190 -0.00003 -0.01386 0.01796 0.00374 -0.03816 D25 -0.02041 -0.00020 0.00725 -0.01103 -0.00378 -0.02420 D26 3.10184 0.00023 0.00707 0.04648 0.05354 -3.12780 D27 -3.13053 -0.00010 0.01493 -0.02741 -0.01247 3.14019 D28 -0.00828 0.00032 0.01476 0.03011 0.04486 0.03658 D29 -0.00764 0.00018 -0.00244 0.01266 0.01022 0.00258 D30 3.12552 0.00039 -0.00542 0.02696 0.02172 -3.13595 D31 -3.13579 -0.00015 0.00284 -0.01105 -0.00852 3.13888 D32 -0.00263 0.00006 -0.00015 0.00325 0.00299 0.00035 Item Value Threshold Converged? Maximum Force 0.012193 0.000450 NO RMS Force 0.004258 0.000300 NO Maximum Displacement 1.017073 0.001800 NO RMS Displacement 0.175953 0.001200 NO Predicted change in Energy=-1.665600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.372700 0.586305 -0.101072 2 6 0 -4.028851 0.565887 -0.128442 3 6 0 -3.233730 1.797665 -0.020259 4 6 0 -3.977058 3.087560 0.056232 5 6 0 -5.446821 3.017302 0.073769 6 6 0 -6.100125 1.844916 -0.001492 7 1 0 -5.954639 -0.331027 -0.144489 8 1 0 -3.481978 -0.371180 -0.201995 9 1 0 -5.981525 3.960700 0.145750 10 1 0 -7.186556 1.799126 0.006667 11 6 0 -3.380317 4.250841 0.082570 12 6 0 -1.908553 1.733549 0.010668 13 1 0 -1.382112 0.795295 -0.019321 14 1 0 -1.278819 2.606733 0.012247 15 1 0 -2.309599 4.363536 0.072876 16 1 0 -3.925432 5.175896 0.150381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344283 0.000000 3 C 2.459495 1.470102 0.000000 4 C 2.868595 2.528957 1.490709 0.000000 5 C 2.438403 2.839184 2.528661 1.471546 0.000000 6 C 1.457109 2.437665 2.866846 2.460673 1.344231 7 H 1.087215 2.124470 3.456893 3.954473 3.393645 8 H 2.121742 1.087462 2.190558 3.503522 3.926635 9 H 3.437751 3.925924 3.500951 2.188213 1.086780 10 H 2.184632 3.392674 3.952918 3.458815 2.124884 11 C 4.175182 3.747534 2.459702 1.307676 2.406686 12 C 3.650886 2.424552 1.327088 2.472678 3.764485 13 H 3.996893 2.658902 2.105526 3.463226 4.633340 14 H 4.566709 3.427466 2.115969 2.741099 4.188627 15 H 4.866242 4.173547 2.728806 2.099716 3.413870 16 H 4.818937 4.619591 3.452537 2.091094 2.641973 6 7 8 9 10 6 C 0.000000 7 H 2.185485 0.000000 8 H 3.435982 2.473655 0.000000 9 H 2.124214 4.301614 5.013366 0.000000 10 H 1.087426 2.465364 4.298565 2.478678 0.000000 11 C 3.632203 5.260438 4.631888 2.618102 4.528148 12 C 4.193070 4.545037 2.636432 4.644088 5.278413 13 H 4.833392 4.710867 2.409039 5.585843 5.890664 14 H 4.881142 5.524337 3.710495 4.895559 5.962686 15 H 4.551600 5.947477 4.885443 3.694675 5.510471 16 H 3.980927 5.876294 5.575918 2.388355 4.696611 11 12 13 14 15 11 C 0.000000 12 C 2.916851 0.000000 13 H 3.992995 1.076271 0.000000 14 H 2.669145 1.076577 1.814655 0.000000 15 H 1.076675 2.661116 3.687964 2.037779 0.000000 16 H 1.075860 3.992127 5.068229 3.691103 1.810208 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828866 -0.743816 -0.012371 2 6 0 -0.669593 -1.423971 -0.036250 3 6 0 0.630576 -0.738971 0.002895 4 6 0 0.618991 0.751693 0.004473 5 6 0 -0.694709 1.414473 0.023490 6 6 0 -1.841358 0.713000 0.014070 7 1 0 -2.787260 -1.257095 -0.004417 8 1 0 -0.655674 -2.511176 -0.055341 9 1 0 -0.694966 2.501117 0.040671 10 1 0 -2.809540 1.208016 0.022980 11 6 0 1.710622 1.470607 -0.034526 12 6 0 1.753678 -1.444982 0.039676 13 1 0 1.750382 -2.520971 0.064112 14 1 0 2.730888 -0.995698 -0.007450 15 1 0 2.697943 1.041395 -0.048810 16 1 0 1.692181 2.546217 -0.020480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2344493 2.3956983 1.3768416 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3611887274 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000481 -0.000185 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.902196032896E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0036 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 -0.002702201 -0.001188720 0.000029369 2 6 -0.001214976 -0.001057289 0.003689544 3 6 -0.020236349 0.001421301 -0.000555254 4 6 -0.021127922 -0.043004736 -0.003957483 5 6 -0.002170614 -0.002192364 0.000276950 6 6 -0.002790482 -0.001422146 0.000023982 7 1 -0.001549394 -0.000349573 -0.000945067 8 1 0.001544068 -0.000692505 -0.000662237 9 1 -0.000536011 0.001651689 0.000172241 10 1 -0.001057023 -0.001001405 0.000044225 11 6 0.021190061 0.040156183 0.004021357 12 6 0.017707110 -0.001439405 -0.004005124 13 1 0.004519594 -0.000871210 0.000278309 14 1 0.003769638 0.000452118 0.003018992 15 1 0.003486459 0.003765659 -0.000749766 16 1 0.001168044 0.005772403 -0.000680037 ------------------------------------------------------------------- Cartesian Forces: Max 0.043004736 RMS 0.010503680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056052987 RMS 0.007553130 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.81D-03 DEPred=-1.67D-02 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 2.4000D+00 3.7208D+00 Trust test= 5.89D-01 RLast= 1.24D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00243 0.00259 0.01511 0.01532 Eigenvalues --- 0.01738 0.02127 0.02154 0.02155 0.02155 Eigenvalues --- 0.02157 0.02159 0.02238 0.10294 0.15981 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16061 0.21351 0.21999 0.24354 0.24687 Eigenvalues --- 0.25007 0.27220 0.32522 0.33713 0.33723 Eigenvalues --- 0.33726 0.33988 0.37058 0.37230 0.37232 Eigenvalues --- 0.37568 0.41553 0.43751 0.44731 0.46373 Eigenvalues --- 0.46706 0.54203 RFO step: Lambda=-9.59002321D-03 EMin= 2.38064421D-03 Quartic linear search produced a step of -0.20419. Iteration 1 RMS(Cart)= 0.06207419 RMS(Int)= 0.00163804 Iteration 2 RMS(Cart)= 0.00209817 RMS(Int)= 0.00033971 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00033970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54033 0.00441 0.00573 -0.02233 -0.01664 2.52369 R2 2.75354 0.00022 -0.00210 0.01821 0.01604 2.76958 R3 2.05454 0.00116 0.00022 0.00044 0.00066 2.05520 R4 2.77809 0.00471 -0.00551 0.04428 0.03880 2.81689 R5 2.05500 0.00142 0.00000 0.00168 0.00168 2.05668 R6 2.81703 0.00387 -0.00608 0.04787 0.04187 2.85891 R7 2.50783 0.02603 0.00985 0.02696 0.03681 2.54465 R8 2.78082 0.00650 -0.00021 0.02648 0.02630 2.80712 R9 2.47115 0.05605 0.01310 0.12749 0.14059 2.61174 R10 2.54023 0.00401 0.00424 -0.01535 -0.01115 2.52908 R11 2.05372 0.00171 0.00019 0.00143 0.00163 2.05534 R12 2.05494 0.00110 0.00015 0.00073 0.00088 2.05582 R13 2.03462 0.00387 -0.00047 0.01456 0.01410 2.04872 R14 2.03308 0.00433 -0.00057 0.01665 0.01608 2.04916 R15 2.03386 0.00296 -0.00217 0.01868 0.01651 2.05037 R16 2.03443 0.00258 -0.00230 0.01869 0.01639 2.05082 A1 2.11014 -0.00058 0.00045 -0.00456 -0.00423 2.10592 A2 2.11935 0.00139 -0.00333 0.02454 0.02128 2.14063 A3 2.05366 -0.00081 0.00286 -0.01994 -0.01703 2.03663 A4 2.12523 0.00198 -0.00319 0.02402 0.02079 2.14602 A5 2.11436 0.00001 -0.00117 0.00980 0.00860 2.12296 A6 2.04316 -0.00196 0.00425 -0.03326 -0.02905 2.01411 A7 2.04777 -0.00083 0.00427 -0.02329 -0.01891 2.02886 A8 2.09592 0.00036 0.00311 -0.00918 -0.00614 2.08977 A9 2.13949 0.00047 -0.00740 0.03244 0.02496 2.16445 A10 2.04579 -0.00208 0.00108 -0.01668 -0.01550 2.03029 A11 2.14507 0.00013 -0.00641 0.02798 0.02151 2.16659 A12 2.09211 0.00196 0.00530 -0.01112 -0.00588 2.08622 A13 2.12515 0.00221 -0.00262 0.02321 0.02055 2.14570 A14 2.03841 -0.00146 0.00512 -0.03482 -0.02970 2.00871 A15 2.11962 -0.00075 -0.00251 0.01156 0.00906 2.12868 A16 2.11128 -0.00068 0.00009 -0.00297 -0.00301 2.10827 A17 2.05207 -0.00064 0.00292 -0.02008 -0.01710 2.03497 A18 2.11983 0.00132 -0.00302 0.02304 0.02009 2.13992 A19 2.14926 0.00189 -0.00394 0.03340 0.02846 2.17773 A20 2.13523 0.00310 -0.00179 0.03162 0.02884 2.16407 A21 1.99813 -0.00494 0.00581 -0.06261 -0.05780 1.94032 A22 2.12928 0.00289 -0.00298 0.03329 0.02902 2.15829 A23 2.14712 0.00156 -0.00629 0.03891 0.03132 2.17844 A24 2.00533 -0.00430 0.00949 -0.06786 -0.05967 1.94567 D1 0.03182 -0.00061 0.00071 -0.01136 -0.01062 0.02120 D2 3.14085 0.00021 -0.00237 0.00862 0.00640 -3.13593 D3 -3.10154 -0.00082 0.00274 -0.01789 -0.01518 -3.11671 D4 0.00750 0.00000 -0.00034 0.00209 0.00184 0.00933 D5 -0.00713 0.00026 -0.00079 0.00660 0.00587 -0.00126 D6 3.13152 0.00020 0.00150 0.00068 0.00221 3.13372 D7 3.12653 0.00047 -0.00281 0.01310 0.01034 3.13687 D8 -0.01801 0.00041 -0.00052 0.00717 0.00668 -0.01133 D9 -0.04998 0.00052 0.00198 -0.00053 0.00130 -0.04867 D10 3.08758 0.00022 -0.00019 -0.00921 -0.00935 3.07823 D11 3.12291 -0.00031 0.00508 -0.02045 -0.01534 3.10757 D12 -0.02272 -0.00060 0.00291 -0.02913 -0.02600 -0.04872 D13 0.04342 -0.00016 -0.00448 0.01615 0.01163 0.05504 D14 -3.07595 -0.00050 -0.00283 0.00660 0.00371 -3.07224 D15 -3.09403 0.00014 -0.00235 0.02518 0.02287 -3.07115 D16 0.06979 -0.00020 -0.00070 0.01562 0.01495 0.08474 D17 -0.02418 -0.00012 0.11685 -0.11150 0.00545 -0.01873 D18 3.05657 0.00276 0.13546 -0.02309 0.11244 -3.11418 D19 3.11316 -0.00043 0.11467 -0.12080 -0.00619 3.10697 D20 -0.08928 0.00245 0.13328 -0.03239 0.10079 0.01151 D21 -0.02170 -0.00028 0.00476 -0.02305 -0.01827 -0.03997 D22 3.12495 -0.00011 0.00105 -0.01029 -0.00926 3.11569 D23 3.09837 0.00003 0.00295 -0.01327 -0.01036 3.08801 D24 -0.03816 0.00020 -0.00076 -0.00051 -0.00135 -0.03951 D25 -0.02420 0.00092 0.00077 0.06354 0.06433 0.04013 D26 -3.12780 -0.00069 -0.01093 -0.01680 -0.02768 3.12770 D27 3.14019 0.00062 0.00255 0.05379 0.05628 -3.08672 D28 0.03658 -0.00099 -0.00916 -0.02655 -0.03573 0.00085 D29 0.00258 0.00023 -0.00209 0.01160 0.00951 0.01209 D30 -3.13595 0.00029 -0.00444 0.01783 0.01347 -3.12248 D31 3.13888 0.00006 0.00174 -0.00188 -0.00022 3.13866 D32 0.00035 0.00012 -0.00061 0.00435 0.00373 0.00409 Item Value Threshold Converged? Maximum Force 0.056053 0.000450 NO RMS Force 0.007553 0.000300 NO Maximum Displacement 0.274089 0.001800 NO RMS Displacement 0.062774 0.001200 NO Predicted change in Energy=-5.944234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.387312 0.564695 -0.107618 2 6 0 -4.052248 0.549782 -0.137406 3 6 0 -3.224840 1.784933 -0.028818 4 6 0 -3.981863 3.092135 0.054295 5 6 0 -5.463619 2.994098 0.091553 6 6 0 -6.118162 1.829595 0.010123 7 1 0 -5.985623 -0.341713 -0.164591 8 1 0 -3.493639 -0.379709 -0.229650 9 1 0 -5.986690 3.943890 0.176725 10 1 0 -7.204114 1.765484 0.020517 11 6 0 -3.380606 4.336312 0.079646 12 6 0 -1.882223 1.688393 0.007346 13 1 0 -1.346071 0.745551 -0.021536 14 1 0 -1.203113 2.528727 0.109394 15 1 0 -2.312691 4.508578 0.007323 16 1 0 -3.926001 5.272353 0.126788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335479 0.000000 3 C 2.484246 1.490636 0.000000 4 C 2.896455 2.550542 1.512867 0.000000 5 C 2.438747 2.831796 2.547293 1.485463 0.000000 6 C 1.465597 2.434684 2.893929 2.481881 1.338329 7 H 1.087565 2.129187 3.487547 3.981743 3.386109 8 H 2.119620 1.088350 2.190494 3.517483 3.920021 9 H 3.443698 3.919274 3.511575 2.181698 1.087641 10 H 2.181532 3.381882 3.979627 3.484830 2.131633 11 C 4.276334 3.851756 2.558429 1.382074 2.478028 12 C 3.682603 2.454872 1.346569 2.526101 3.812919 13 H 4.046202 2.715722 2.147124 3.529816 4.692862 14 H 4.627314 3.477744 2.158636 2.835827 4.285883 15 H 5.002071 4.326554 2.872553 2.189669 3.497012 16 H 4.934816 4.731640 3.560609 2.182138 2.748810 6 7 8 9 10 6 C 0.000000 7 H 2.182354 0.000000 8 H 3.438987 2.493123 0.000000 9 H 2.124920 4.299173 5.007389 0.000000 10 H 1.087892 2.441161 4.293258 2.500394 0.000000 11 C 3.712503 5.360008 4.727504 2.637252 4.607805 12 C 4.238293 4.581352 2.632465 4.686428 5.322466 13 H 4.893772 4.767394 2.433427 5.639505 5.946318 14 H 4.965515 5.584523 3.717588 4.988970 6.049995 15 H 4.653876 6.086485 5.034495 3.721000 5.608097 16 H 4.083107 5.987042 5.679770 2.452294 4.801608 11 12 13 14 15 11 C 0.000000 12 C 3.043330 0.000000 13 H 4.128333 1.085008 0.000000 14 H 2.830145 1.085249 1.793682 0.000000 15 H 1.084135 2.852849 3.885300 2.271869 0.000000 16 H 1.084367 4.127477 5.212482 3.865476 1.788965 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873275 -0.686575 -0.019941 2 6 0 -0.744125 -1.399297 -0.043444 3 6 0 0.609302 -0.775950 -0.002585 4 6 0 0.649455 0.736377 0.002324 5 6 0 -0.663528 1.430146 0.039177 6 6 0 -1.832001 0.777839 0.022073 7 1 0 -2.858309 -1.147500 -0.027213 8 1 0 -0.756237 -2.486968 -0.079944 9 1 0 -0.610711 2.516132 0.067596 10 1 0 -2.790668 1.292010 0.031753 11 6 0 1.812659 1.481480 -0.041344 12 6 0 1.703988 -1.558698 0.044468 13 1 0 1.667447 -2.642744 0.071901 14 1 0 2.724551 -1.193955 0.100859 15 1 0 2.810825 1.065591 -0.119131 16 1 0 1.838255 2.565508 -0.050194 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1158007 2.3301208 1.3341360 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.6261943400 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.000563 0.000111 0.018131 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.912648218372E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0037 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 -0.012695275 0.005398475 0.000754895 2 6 0.018648380 0.008480027 0.001141793 3 6 -0.007716321 0.009281005 0.000402527 4 6 0.020248490 0.024390407 -0.000374555 5 6 0.015762446 0.010132010 0.000320654 6 6 -0.001170998 -0.010699942 -0.000918642 7 1 -0.000003845 -0.000903680 -0.000525335 8 1 0.000803752 -0.000935190 -0.000213917 9 1 -0.001416718 0.001021362 0.000324685 10 1 -0.000577138 0.000681317 0.000413473 11 6 -0.016135844 -0.039704938 -0.004384482 12 6 -0.004503709 0.002655993 0.002993221 13 1 -0.002585758 0.001842946 -0.001334442 14 1 -0.004093781 -0.001022238 -0.001221841 15 1 -0.003801002 -0.004881100 0.001721691 16 1 -0.000762679 -0.005736454 0.000900275 ------------------------------------------------------------------- Cartesian Forces: Max 0.039704938 RMS 0.009394702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054338980 RMS 0.007883949 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 1.05D-03 DEPred=-5.94D-03 R=-1.76D-01 Trust test=-1.76D-01 RLast= 2.80D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55683. Iteration 1 RMS(Cart)= 0.03498147 RMS(Int)= 0.00051786 Iteration 2 RMS(Cart)= 0.00060677 RMS(Int)= 0.00009269 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00009269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52369 0.01109 0.00926 0.00000 0.00927 2.53296 R2 2.76958 -0.00389 -0.00893 0.00000 -0.00891 2.76067 R3 2.05520 0.00078 -0.00037 0.00000 -0.00037 2.05483 R4 2.81689 -0.01174 -0.02161 0.00000 -0.02162 2.79528 R5 2.05668 0.00123 -0.00093 0.00000 -0.00093 2.05575 R6 2.85891 -0.02372 -0.02332 0.00000 -0.02334 2.83557 R7 2.54465 -0.01139 -0.02050 0.00000 -0.02050 2.52415 R8 2.80712 -0.01126 -0.01464 0.00000 -0.01465 2.79247 R9 2.61174 -0.05434 -0.07829 0.00000 -0.07829 2.53346 R10 2.52908 0.00728 0.00621 0.00000 0.00622 2.53530 R11 2.05534 0.00160 -0.00091 0.00000 -0.00091 2.05444 R12 2.05582 0.00054 -0.00049 0.00000 -0.00049 2.05533 R13 2.04872 -0.00463 -0.00785 0.00000 -0.00785 2.04087 R14 2.04916 -0.00453 -0.00895 0.00000 -0.00895 2.04020 R15 2.05037 -0.00284 -0.00919 0.00000 -0.00919 2.04118 R16 2.05082 -0.00347 -0.00913 0.00000 -0.00913 2.04170 A1 2.10592 -0.00224 0.00235 0.00000 0.00238 2.10830 A2 2.14063 0.00058 -0.01185 0.00000 -0.01186 2.12877 A3 2.03663 0.00166 0.00948 0.00000 0.00947 2.04610 A4 2.14602 -0.00306 -0.01157 0.00000 -0.01156 2.13445 A5 2.12296 0.00174 -0.00479 0.00000 -0.00478 2.11818 A6 2.01411 0.00133 0.01617 0.00000 0.01618 2.03030 A7 2.02886 0.00427 0.01053 0.00000 0.01050 2.03936 A8 2.08977 0.00244 0.00342 0.00000 0.00344 2.09321 A9 2.16445 -0.00671 -0.01390 0.00000 -0.01388 2.15057 A10 2.03029 0.00701 0.00863 0.00000 0.00861 2.03890 A11 2.16659 -0.00840 -0.01198 0.00000 -0.01196 2.15462 A12 2.08622 0.00140 0.00328 0.00000 0.00329 2.08952 A13 2.14570 -0.00318 -0.01145 0.00000 -0.01143 2.13427 A14 2.00871 0.00236 0.01654 0.00000 0.01653 2.02525 A15 2.12868 0.00082 -0.00505 0.00000 -0.00505 2.12364 A16 2.10827 -0.00280 0.00168 0.00000 0.00171 2.10998 A17 2.03497 0.00217 0.00952 0.00000 0.00950 2.04448 A18 2.13992 0.00063 -0.01119 0.00000 -0.01120 2.12872 A19 2.17773 -0.00316 -0.01585 0.00000 -0.01559 2.16214 A20 2.16407 -0.00203 -0.01606 0.00000 -0.01580 2.14827 A21 1.94032 0.00526 0.03219 0.00000 0.03245 1.97277 A22 2.15829 -0.00019 -0.01616 0.00000 -0.01580 2.14250 A23 2.17844 -0.00245 -0.01744 0.00000 -0.01708 2.16137 A24 1.94567 0.00270 0.03323 0.00000 0.03359 1.97925 D1 0.02120 -0.00024 0.00591 0.00000 0.00590 0.02710 D2 -3.13593 0.00004 -0.00356 0.00000 -0.00360 -3.13954 D3 -3.11671 -0.00032 0.00845 0.00000 0.00846 -3.10826 D4 0.00933 -0.00005 -0.00102 0.00000 -0.00105 0.00829 D5 -0.00126 0.00011 -0.00327 0.00000 -0.00329 -0.00455 D6 3.13372 0.00018 -0.00123 0.00000 -0.00124 3.13248 D7 3.13687 0.00018 -0.00576 0.00000 -0.00577 3.13110 D8 -0.01133 0.00025 -0.00372 0.00000 -0.00372 -0.01506 D9 -0.04867 0.00007 -0.00073 0.00000 -0.00069 -0.04936 D10 3.07823 0.00027 0.00521 0.00000 0.00522 3.08344 D11 3.10757 -0.00020 0.00854 0.00000 0.00852 3.11609 D12 -0.04872 0.00000 0.01448 0.00000 0.01443 -0.03429 D13 0.05504 0.00031 -0.00647 0.00000 -0.00645 0.04859 D14 -3.07224 -0.00007 -0.00206 0.00000 -0.00203 -3.07428 D15 -3.07115 0.00001 -0.01274 0.00000 -0.01274 -3.08390 D16 0.08474 -0.00037 -0.00833 0.00000 -0.00832 0.07642 D17 -0.01873 0.00094 -0.00304 0.00000 -0.00306 -0.02178 D18 -3.11418 -0.00094 -0.06261 0.00000 -0.06263 3.10637 D19 3.10697 0.00126 0.00345 0.00000 0.00347 3.11043 D20 0.01151 -0.00062 -0.05612 0.00000 -0.05611 -0.04460 D21 -0.03997 -0.00009 0.01018 0.00000 0.01018 -0.02980 D22 3.11569 -0.00028 0.00515 0.00000 0.00517 3.12086 D23 3.08801 0.00018 0.00577 0.00000 0.00579 3.09380 D24 -0.03951 0.00000 0.00075 0.00000 0.00078 -0.03872 D25 0.04013 -0.00111 -0.03582 0.00000 -0.03583 0.00430 D26 3.12770 0.00102 0.01541 0.00000 0.01540 -3.14008 D27 -3.08672 -0.00155 -0.03134 0.00000 -0.03133 -3.11805 D28 0.00085 0.00059 0.01990 0.00000 0.01991 0.02076 D29 0.01209 -0.00012 -0.00530 0.00000 -0.00530 0.00680 D30 -3.12248 -0.00020 -0.00750 0.00000 -0.00752 -3.13001 D31 3.13866 0.00009 0.00012 0.00000 0.00016 3.13882 D32 0.00409 0.00001 -0.00208 0.00000 -0.00207 0.00201 Item Value Threshold Converged? Maximum Force 0.054339 0.000450 NO RMS Force 0.007884 0.000300 NO Maximum Displacement 0.152904 0.001800 NO RMS Displacement 0.034967 0.001200 NO Predicted change in Energy=-2.108318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.379387 0.576602 -0.103984 2 6 0 -4.039424 0.558600 -0.132434 3 6 0 -3.229998 1.791930 -0.024043 4 6 0 -3.979375 3.089495 0.055410 5 6 0 -5.454544 3.006954 0.081699 6 6 0 -6.108355 1.838028 0.003633 7 1 0 -5.968603 -0.335949 -0.153470 8 1 0 -3.487346 -0.375179 -0.214267 9 1 0 -5.984154 3.953193 0.159572 10 1 0 -7.194611 1.784095 0.012807 11 6 0 -3.380210 4.288523 0.081267 12 6 0 -1.896993 1.713528 0.009182 13 1 0 -1.365933 0.773415 -0.020336 14 1 0 -1.244725 2.573585 0.055623 15 1 0 -2.309894 4.427664 0.043554 16 1 0 -3.925264 5.218620 0.139880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340386 0.000000 3 C 2.470483 1.479196 0.000000 4 C 2.880985 2.538567 1.500519 0.000000 5 C 2.438593 2.835992 2.536941 1.477710 0.000000 6 C 1.460881 2.436376 2.878859 2.470102 1.341622 7 H 1.087370 2.126592 3.470530 3.966652 3.390363 8 H 2.120817 1.087855 2.190610 3.509813 3.923810 9 H 3.440432 3.923073 3.505731 2.185397 1.087161 10 H 2.183282 3.387940 3.964792 3.470393 2.127901 11 C 4.220117 3.793752 2.503324 1.340647 2.438295 12 C 3.665034 2.438016 1.335722 2.496345 3.786077 13 H 4.019147 2.684449 2.124176 3.492857 4.660027 14 H 4.594436 3.450488 2.135097 2.782889 4.232146 15 H 4.926889 4.241686 2.792536 2.139627 3.450898 16 H 4.870552 4.669366 3.500354 2.131487 2.689526 6 7 8 9 10 6 C 0.000000 7 H 2.184122 0.000000 8 H 3.437362 2.482312 0.000000 9 H 2.124539 4.300579 5.010849 0.000000 10 H 1.087633 2.454654 4.296259 2.488320 0.000000 11 C 3.667932 5.304774 4.674284 2.626614 4.563606 12 C 4.213205 4.561230 2.634738 4.663003 5.298089 13 H 4.860509 4.736348 2.420179 5.609931 5.915747 14 H 4.919211 5.551948 3.714484 4.937236 6.002188 15 H 4.597403 6.009741 4.951784 3.706584 5.554266 16 H 4.026518 5.925751 5.622080 2.416758 4.743495 11 12 13 14 15 11 C 0.000000 12 C 2.972495 0.000000 13 H 4.052607 1.080143 0.000000 14 H 2.738972 1.080420 1.805844 0.000000 15 H 1.079981 2.745579 3.774743 2.138303 0.000000 16 H 1.079630 4.051745 5.131832 3.766776 1.801197 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848667 -0.719265 -0.015658 2 6 0 -0.702440 -1.413699 -0.039322 3 6 0 0.621501 -0.755206 0.000526 4 6 0 0.632228 0.745271 0.003490 5 6 0 -0.681472 1.421360 0.030379 6 6 0 -1.837831 0.741198 0.017551 7 1 0 -2.819091 -1.209826 -0.014452 8 1 0 -0.699773 -2.501223 -0.066035 9 1 0 -0.658567 2.508055 0.052487 10 1 0 -2.802001 1.244423 0.026791 11 6 0 1.755252 1.476336 -0.037679 12 6 0 1.732867 -1.495010 0.041873 13 1 0 1.715591 -2.574707 0.067694 14 1 0 2.731103 -1.081695 0.040807 15 1 0 2.747935 1.053108 -0.080333 16 1 0 1.756171 2.555959 -0.033917 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1814877 2.3661462 1.3576543 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5795716364 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000215 0.000043 0.007897 Ang= -0.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000349 -0.000069 -0.010234 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.877609931917E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0035 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 -0.007061670 0.001776145 0.000331993 2 6 0.007605582 0.003382720 0.002577824 3 6 -0.014427964 0.005316224 -0.000209163 4 6 -0.000044844 -0.009221634 -0.002144441 5 6 0.006051884 0.003264217 0.000333994 6 6 -0.002014796 -0.005532017 -0.000366933 7 1 -0.000859463 -0.000585810 -0.000755207 8 1 0.001213561 -0.000790388 -0.000463417 9 1 -0.000920025 0.001365086 0.000239213 10 1 -0.000836026 -0.000254365 0.000202768 11 6 0.002216219 0.000496474 0.000100913 12 6 0.007438636 0.000577108 -0.000908740 13 1 0.001288445 0.000361464 -0.000417754 14 1 0.000149391 -0.000432395 0.001218579 15 1 -0.000102676 -0.000151475 0.000287076 16 1 0.000303745 0.000428646 -0.000026705 ------------------------------------------------------------------- Cartesian Forces: Max 0.014427964 RMS 0.003566669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009049576 RMS 0.002105564 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00240 0.00255 0.01506 0.01526 Eigenvalues --- 0.01682 0.02146 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02206 0.13218 0.15960 Eigenvalues --- 0.15996 0.15997 0.16000 0.16000 0.16004 Eigenvalues --- 0.16088 0.21993 0.22005 0.24320 0.24995 Eigenvalues --- 0.26419 0.27032 0.32974 0.33713 0.33722 Eigenvalues --- 0.33726 0.34364 0.37097 0.37229 0.37233 Eigenvalues --- 0.37535 0.42264 0.44715 0.46135 0.46364 Eigenvalues --- 0.47147 0.82702 RFO step: Lambda=-1.37687155D-03 EMin= 2.37965296D-03 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.02560509 RMS(Int)= 0.00069932 Iteration 2 RMS(Cart)= 0.00067841 RMS(Int)= 0.00020493 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00020493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53296 0.00728 0.00000 0.01967 0.01967 2.55263 R2 2.76067 -0.00165 0.00000 -0.00805 -0.00807 2.75259 R3 2.05483 0.00099 0.00000 0.00375 0.00375 2.05858 R4 2.79528 -0.00281 0.00000 -0.01315 -0.01314 2.78213 R5 2.05575 0.00133 0.00000 0.00479 0.00479 2.06054 R6 2.83557 -0.00905 0.00000 -0.02827 -0.02826 2.80731 R7 2.52415 0.00883 0.00000 0.03731 0.03731 2.56146 R8 2.79247 -0.00167 0.00000 -0.01137 -0.01136 2.78110 R9 2.53346 0.00178 -0.00001 0.00384 0.00383 2.53729 R10 2.53530 0.00539 0.00000 0.01534 0.01534 2.55064 R11 2.05444 0.00165 0.00000 0.00580 0.00580 2.06024 R12 2.05533 0.00085 0.00000 0.00328 0.00328 2.05861 R13 2.04087 -0.00013 0.00000 -0.00159 -0.00159 2.03928 R14 2.04020 0.00021 0.00000 -0.00082 -0.00082 2.03938 R15 2.04118 0.00033 0.00000 -0.00014 -0.00014 2.04104 R16 2.04170 -0.00020 0.00000 -0.00164 -0.00164 2.04006 A1 2.10830 -0.00138 0.00000 -0.00284 -0.00287 2.10543 A2 2.12877 0.00107 0.00000 0.00168 0.00169 2.13046 A3 2.04610 0.00032 0.00000 0.00119 0.00120 2.04730 A4 2.13445 -0.00033 0.00000 -0.00271 -0.00281 2.13165 A5 2.11818 0.00081 0.00000 0.00308 0.00299 2.12117 A6 2.03030 -0.00047 0.00000 0.00015 0.00007 2.03037 A7 2.03936 0.00154 0.00000 0.00518 0.00519 2.04456 A8 2.09321 0.00142 0.00000 0.00594 0.00593 2.09914 A9 2.15057 -0.00296 0.00000 -0.01115 -0.01117 2.13941 A10 2.03890 0.00216 0.00000 0.00806 0.00803 2.04692 A11 2.15462 -0.00397 0.00000 -0.01500 -0.01507 2.13955 A12 2.08952 0.00182 0.00000 0.00726 0.00719 2.09671 A13 2.13427 -0.00028 0.00000 -0.00293 -0.00294 2.13133 A14 2.02525 0.00028 0.00000 0.00501 0.00502 2.03026 A15 2.12364 0.00000 0.00000 -0.00210 -0.00210 2.12154 A16 2.10998 -0.00170 0.00000 -0.00454 -0.00457 2.10541 A17 2.04448 0.00065 0.00000 0.00317 0.00318 2.04766 A18 2.12872 0.00105 0.00000 0.00137 0.00139 2.13011 A19 2.16214 -0.00049 0.00000 -0.00574 -0.00672 2.15542 A20 2.14827 0.00074 0.00000 0.00113 0.00016 2.14843 A21 1.97277 -0.00024 0.00001 0.00480 0.00383 1.97660 A22 2.14250 0.00148 0.00000 0.00650 0.00633 2.14883 A23 2.16137 -0.00035 0.00000 -0.00442 -0.00459 2.15678 A24 1.97925 -0.00113 0.00001 -0.00171 -0.00186 1.97739 D1 0.02710 -0.00044 0.00000 -0.02066 -0.02067 0.00643 D2 -3.13954 0.00013 0.00000 0.00521 0.00525 -3.13428 D3 -3.10826 -0.00060 0.00000 -0.02678 -0.02681 -3.13506 D4 0.00829 -0.00002 0.00000 -0.00090 -0.00089 0.00740 D5 -0.00455 0.00020 0.00000 0.01061 0.01059 0.00604 D6 3.13248 0.00020 0.00000 0.01054 0.01051 -3.14019 D7 3.13110 0.00034 0.00000 0.01645 0.01644 -3.13564 D8 -0.01506 0.00035 0.00000 0.01637 0.01637 0.00131 D9 -0.04936 0.00030 0.00000 0.01367 0.01371 -0.03565 D10 3.08344 0.00024 0.00000 0.00906 0.00908 3.09252 D11 3.11609 -0.00027 0.00000 -0.01103 -0.01098 3.10511 D12 -0.03429 -0.00033 0.00000 -0.01563 -0.01562 -0.04991 D13 0.04859 0.00005 0.00000 0.00272 0.00273 0.05132 D14 -3.07428 -0.00030 0.00000 -0.01696 -0.01688 -3.09115 D15 -3.08390 0.00008 0.00000 0.00740 0.00738 -3.07651 D16 0.07642 -0.00027 0.00000 -0.01228 -0.01222 0.06420 D17 -0.02178 0.00042 0.00000 0.03529 0.03528 0.01350 D18 3.10637 0.00107 -0.00001 0.07127 0.07125 -3.10557 D19 3.11043 0.00038 0.00000 0.03047 0.03048 3.14092 D20 -0.04460 0.00103 -0.00001 0.06645 0.06644 0.02185 D21 -0.02980 -0.00019 0.00000 -0.01201 -0.01208 -0.04188 D22 3.12086 -0.00018 0.00000 -0.00972 -0.00981 3.11105 D23 3.09380 0.00008 0.00000 0.00665 0.00677 3.10057 D24 -0.03872 0.00010 0.00000 0.00894 0.00904 -0.02969 D25 0.00430 -0.00006 -0.00001 -0.07068 -0.07069 -0.06639 D26 -3.14008 0.00015 0.00000 0.01699 0.01692 -3.12316 D27 -3.11805 -0.00043 -0.00001 -0.09090 -0.09084 3.07430 D28 0.02076 -0.00021 0.00000 -0.00324 -0.00323 0.01753 D29 0.00680 0.00008 0.00000 0.00603 0.00601 0.01281 D30 -3.13001 0.00008 0.00000 0.00611 0.00608 -3.12392 D31 3.13882 0.00007 0.00000 0.00365 0.00366 -3.14071 D32 0.00201 0.00007 0.00000 0.00373 0.00373 0.00575 Item Value Threshold Converged? Maximum Force 0.009050 0.000450 NO RMS Force 0.002106 0.000300 NO Maximum Displacement 0.087418 0.001800 NO RMS Displacement 0.025494 0.001200 NO Predicted change in Energy=-7.108781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.392187 0.575432 -0.097150 2 6 0 -4.041676 0.560838 -0.120543 3 6 0 -3.243587 1.794978 -0.034264 4 6 0 -3.986885 3.079394 0.034150 5 6 0 -5.456176 3.006999 0.076995 6 6 0 -6.119106 1.833302 0.008039 7 1 0 -5.981526 -0.338908 -0.155057 8 1 0 -3.482826 -0.371573 -0.205658 9 1 0 -5.984935 3.957074 0.156826 10 1 0 -7.207165 1.782230 0.023592 11 6 0 -3.369795 4.271616 0.058258 12 6 0 -1.889898 1.732583 -0.003942 13 1 0 -1.340719 0.803823 -0.052499 14 1 0 -1.254252 2.599977 0.091010 15 1 0 -2.297260 4.386556 0.089814 16 1 0 -3.900823 5.208781 0.124519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350793 0.000000 3 C 2.471383 1.472240 0.000000 4 C 2.874359 2.523897 1.485563 0.000000 5 C 2.438635 2.832585 2.525258 1.471697 0.000000 6 C 1.456610 2.439552 2.876085 2.469775 1.349739 7 H 1.089353 2.138633 3.473380 3.962219 3.394840 8 H 2.134069 1.090389 2.186448 3.495820 3.922850 9 H 3.442580 3.922704 3.496594 2.185766 1.090230 10 H 2.182908 3.396012 3.964021 3.471736 2.137493 11 C 4.216159 3.775349 2.481577 1.342674 2.439793 12 C 3.689678 2.452903 1.355466 2.492530 3.788011 13 H 4.058147 2.712718 2.145607 3.491122 4.669876 14 H 4.610498 3.460140 2.149690 2.774952 4.221614 15 H 4.913064 4.209911 2.761740 2.136961 3.447041 16 H 4.872497 4.656529 3.480118 2.133040 2.696150 6 7 8 9 10 6 C 0.000000 7 H 2.182665 0.000000 8 H 3.443415 2.499425 0.000000 9 H 2.133201 4.307290 5.012896 0.000000 10 H 1.089369 2.456285 4.308378 2.498309 0.000000 11 C 3.675133 5.303166 4.652056 2.635831 4.574238 12 C 4.230424 4.588609 2.646807 4.662997 5.317571 13 H 4.888402 4.780527 2.448191 5.617433 5.947963 14 H 4.925593 5.571778 3.726213 4.921931 6.009195 15 H 4.596987 5.996981 4.912500 3.713205 5.558243 16 H 4.040817 5.931639 5.605719 2.431324 4.762703 11 12 13 14 15 11 C 0.000000 12 C 2.939499 0.000000 13 H 4.019329 1.080070 0.000000 14 H 2.696474 1.079552 1.803951 0.000000 15 H 1.079138 2.686690 3.710957 2.068751 0.000000 16 H 1.079194 4.017993 5.097953 3.716358 1.802407 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846248 -0.741794 -0.013892 2 6 0 -0.678653 -1.420858 -0.029213 3 6 0 0.625113 -0.737428 -0.004506 4 6 0 0.611844 0.748070 -0.008605 5 6 0 -0.701510 1.411013 0.030135 6 6 0 -1.857533 0.714373 0.020233 7 1 0 -2.810351 -1.248791 -0.026180 8 1 0 -0.653025 -2.510466 -0.061533 9 1 0 -0.692372 2.500888 0.056400 10 1 0 -2.829216 1.206717 0.032634 11 6 0 1.736125 1.481189 -0.044720 12 6 0 1.773107 -1.456958 0.036376 13 1 0 1.792904 -2.536840 0.040314 14 1 0 2.755203 -1.011747 0.088405 15 1 0 2.726745 1.054293 -0.013565 16 1 0 1.736643 2.560299 -0.031330 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2207712 2.3480700 1.3586662 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5865089626 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000130 -0.000040 -0.007466 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.877350443955E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0035 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 0.004615571 -0.000625009 -0.000229047 2 6 -0.003349768 -0.000058527 -0.000822347 3 6 0.013670959 -0.001264472 0.000848083 4 6 0.000455076 -0.001174222 -0.000208852 5 6 -0.002770621 -0.002818271 -0.001896870 6 6 0.001111976 0.003286349 0.000209507 7 1 0.000566527 0.000273311 -0.000034135 8 1 -0.000394443 0.000195052 0.000275061 9 1 -0.000132059 -0.000339274 0.000076456 10 1 0.000470107 0.000216542 0.000457838 11 6 0.000064162 0.001031712 0.006017601 12 6 -0.014115808 -0.000482913 0.000945943 13 1 -0.000542624 0.000758232 -0.000248708 14 1 -0.000441488 -0.000253709 -0.000952862 15 1 0.000496238 0.000619580 -0.002843366 16 1 0.000296195 0.000635618 -0.001594302 ------------------------------------------------------------------- Cartesian Forces: Max 0.014115808 RMS 0.003255062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015086844 RMS 0.002033200 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 8 DE= -2.59D-05 DEPred=-7.11D-04 R= 3.65D-02 Trust test= 3.65D-02 RLast= 1.81D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00255 0.00351 0.01499 0.01522 Eigenvalues --- 0.01748 0.02111 0.02149 0.02154 0.02155 Eigenvalues --- 0.02155 0.02158 0.02261 0.13357 0.15789 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16026 Eigenvalues --- 0.16120 0.21981 0.22030 0.24427 0.24913 Eigenvalues --- 0.25758 0.29254 0.33710 0.33721 0.33726 Eigenvalues --- 0.34013 0.36750 0.37195 0.37228 0.37244 Eigenvalues --- 0.40115 0.42539 0.44628 0.46142 0.46244 Eigenvalues --- 0.53053 0.79351 RFO step: Lambda=-1.24629700D-03 EMin= 2.38627057D-03 Quartic linear search produced a step of -0.49201. Iteration 1 RMS(Cart)= 0.04323477 RMS(Int)= 0.01816003 Iteration 2 RMS(Cart)= 0.01891623 RMS(Int)= 0.00610963 Iteration 3 RMS(Cart)= 0.00087782 RMS(Int)= 0.00604462 Iteration 4 RMS(Cart)= 0.00000917 RMS(Int)= 0.00604461 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00604461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55263 -0.00478 -0.00968 0.02180 0.01213 2.56476 R2 2.75259 0.00080 0.00397 -0.00998 -0.00601 2.74659 R3 2.05858 -0.00053 -0.00184 0.00448 0.00263 2.06121 R4 2.78213 -0.00091 0.00647 -0.01863 -0.01216 2.76997 R5 2.06054 -0.00039 -0.00236 0.00620 0.00385 2.06439 R6 2.80731 0.00048 0.01391 -0.03857 -0.02467 2.78264 R7 2.56146 -0.01509 -0.01836 0.02551 0.00716 2.56861 R8 2.78110 0.00089 0.00559 -0.01439 -0.00880 2.77230 R9 2.53729 0.00245 -0.00188 0.01067 0.00879 2.54607 R10 2.55064 -0.00346 -0.00755 0.01743 0.00989 2.56052 R11 2.06024 -0.00023 -0.00285 0.00788 0.00503 2.06527 R12 2.05861 -0.00047 -0.00161 0.00392 0.00230 2.06091 R13 2.03928 0.00048 0.00078 -0.00141 -0.00063 2.03865 R14 2.03938 0.00031 0.00041 -0.00049 -0.00008 2.03930 R15 2.04104 -0.00092 0.00007 -0.00110 -0.00103 2.04001 R16 2.04006 -0.00055 0.00081 -0.00271 -0.00190 2.03816 A1 2.10543 0.00051 0.00141 -0.00370 -0.00228 2.10314 A2 2.13046 -0.00060 -0.00083 0.00175 0.00091 2.13137 A3 2.04730 0.00008 -0.00059 0.00195 0.00136 2.04866 A4 2.13165 -0.00005 0.00138 -0.00402 -0.00264 2.12901 A5 2.12117 -0.00021 -0.00147 0.00403 0.00255 2.12372 A6 2.03037 0.00026 -0.00003 -0.00003 -0.00007 2.03029 A7 2.04456 0.00047 -0.00255 0.00806 0.00550 2.05006 A8 2.09914 -0.00099 -0.00292 0.00622 0.00330 2.10244 A9 2.13941 0.00052 0.00549 -0.01425 -0.00876 2.13064 A10 2.04692 -0.00120 -0.00395 0.00919 0.00527 2.05219 A11 2.13955 0.00092 0.00741 -0.01947 -0.01203 2.12752 A12 2.09671 0.00029 -0.00354 0.01026 0.00674 2.10345 A13 2.13133 -0.00015 0.00144 -0.00369 -0.00225 2.12908 A14 2.03026 0.00036 -0.00247 0.00703 0.00456 2.03482 A15 2.12154 -0.00021 0.00103 -0.00330 -0.00227 2.11927 A16 2.10541 0.00042 0.00225 -0.00590 -0.00366 2.10175 A17 2.04766 0.00002 -0.00157 0.00434 0.00278 2.05044 A18 2.13011 -0.00045 -0.00068 0.00156 0.00088 2.13099 A19 2.15542 0.00043 0.00331 0.00313 -0.02204 2.13338 A20 2.14843 0.00052 -0.00008 0.01325 -0.01530 2.13313 A21 1.97660 -0.00070 -0.00188 0.01233 -0.01996 1.95665 A22 2.14883 -0.00001 -0.00311 0.01032 0.00615 2.15498 A23 2.15678 -0.00017 0.00226 -0.00567 -0.00446 2.15231 A24 1.97739 0.00019 0.00092 -0.00334 -0.00348 1.97391 D1 0.00643 0.00012 0.01017 -0.02458 -0.01441 -0.00798 D2 -3.13428 -0.00008 -0.00258 0.00714 0.00456 -3.12972 D3 -3.13506 0.00016 0.01319 -0.03342 -0.02023 3.12789 D4 0.00740 -0.00004 0.00044 -0.00169 -0.00125 0.00615 D5 0.00604 0.00011 -0.00521 0.01668 0.01147 0.01751 D6 -3.14019 0.00018 -0.00517 0.01730 0.01212 -3.12807 D7 -3.13564 0.00007 -0.00809 0.02510 0.01702 -3.11863 D8 0.00131 0.00014 -0.00805 0.02573 0.01767 0.01898 D9 -0.03565 -0.00014 -0.00675 0.01560 0.00883 -0.02681 D10 3.09252 0.00009 -0.00447 0.01737 0.01292 3.10544 D11 3.10511 0.00006 0.00540 -0.01457 -0.00918 3.09593 D12 -0.04991 0.00029 0.00768 -0.01280 -0.00509 -0.05500 D13 0.05132 -0.00011 -0.00134 0.00100 -0.00035 0.05097 D14 -3.09115 0.00028 0.00830 -0.01390 -0.00563 -3.09678 D15 -3.07651 -0.00033 -0.00363 -0.00099 -0.00461 -3.08112 D16 0.06420 0.00006 0.00601 -0.01589 -0.00988 0.05432 D17 0.01350 0.00012 -0.01736 0.08158 0.06420 0.07770 D18 -3.10557 -0.00090 -0.03505 0.00448 -0.03053 -3.13610 D19 3.14092 0.00036 -0.01500 0.08364 0.06860 -3.07367 D20 0.02185 -0.00065 -0.03269 0.00654 -0.02614 -0.00429 D21 -0.04188 0.00034 0.00594 -0.00795 -0.00199 -0.04387 D22 3.11105 0.00005 0.00483 -0.01153 -0.00669 3.10436 D23 3.10057 -0.00003 -0.00333 0.00658 0.00322 3.10379 D24 -0.02969 -0.00032 -0.00445 0.00300 -0.00148 -0.03117 D25 -0.06639 0.00226 0.03478 0.26727 0.29756 0.23117 D26 -3.12316 -0.00159 -0.00833 -0.17773 -0.18153 2.97850 D27 3.07430 0.00265 0.04469 0.25196 0.29213 -2.91676 D28 0.01753 -0.00120 0.00159 -0.19304 -0.18696 -0.16943 D29 0.01281 -0.00032 -0.00296 -0.00033 -0.00329 0.00952 D30 -3.12392 -0.00039 -0.00299 -0.00099 -0.00398 -3.12790 D31 -3.14071 -0.00001 -0.00180 0.00350 0.00168 -3.13903 D32 0.00575 -0.00008 -0.00184 0.00283 0.00099 0.00673 Item Value Threshold Converged? Maximum Force 0.015087 0.000450 NO RMS Force 0.002033 0.000300 NO Maximum Displacement 0.308666 0.001800 NO RMS Displacement 0.054471 0.001200 NO Predicted change in Energy=-1.001265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.397731 0.578355 -0.116871 2 6 0 -4.040586 0.565312 -0.113881 3 6 0 -3.252585 1.795686 0.003657 4 6 0 -3.988785 3.068336 0.085238 5 6 0 -5.454266 3.005004 0.108924 6 6 0 -6.123701 1.831276 0.008112 7 1 0 -5.986231 -0.334556 -0.216804 8 1 0 -3.475543 -0.363863 -0.217578 9 1 0 -5.983454 3.956297 0.205954 10 1 0 -7.213222 1.783304 0.012926 11 6 0 -3.354205 4.255407 0.143977 12 6 0 -1.894993 1.743144 0.045490 13 1 0 -1.330546 0.830616 -0.073125 14 1 0 -1.270766 2.618003 0.136186 15 1 0 -2.302448 4.357014 -0.073525 16 1 0 -3.879754 5.193768 0.055411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357210 0.000000 3 C 2.469427 1.465804 0.000000 4 C 2.868097 2.511466 1.472510 0.000000 5 C 2.437786 2.828467 2.514146 1.467040 0.000000 6 C 1.453431 2.440678 2.871340 2.468630 1.354970 7 H 1.090746 2.146134 3.472658 3.957360 3.397315 8 H 2.143064 1.092426 2.182271 3.483548 3.920614 9 H 3.443513 3.921200 3.488095 2.186721 1.092892 10 H 2.182832 3.400764 3.960667 3.471819 2.143756 11 C 4.214825 3.762235 2.465815 1.347323 2.444380 12 C 3.694897 2.452806 1.359252 2.478241 3.776869 13 H 4.075235 2.723301 2.152090 3.478319 4.665423 14 H 4.610427 3.456584 2.149738 2.755544 4.201450 15 H 4.884763 4.171301 2.732969 2.128293 3.434411 16 H 4.861684 4.634342 3.455862 2.128436 2.696784 6 7 8 9 10 6 C 0.000000 7 H 2.181814 0.000000 8 H 3.447073 2.510860 0.000000 9 H 2.138815 4.311630 5.013260 0.000000 10 H 1.090587 2.458376 4.316677 2.504294 0.000000 11 C 3.683067 5.303347 4.634986 2.646934 4.584809 12 C 4.229791 4.596070 2.647039 4.651807 5.318479 13 H 4.897168 4.801424 2.459402 5.612247 5.959940 14 H 4.917959 5.574748 3.725280 4.899522 6.002057 15 H 4.581265 5.966709 4.866577 3.713285 5.545012 16 H 4.042758 5.922307 5.578994 2.445312 4.769180 11 12 13 14 15 11 C 0.000000 12 C 2.906968 0.000000 13 H 3.983908 1.079527 0.000000 14 H 2.649880 1.078547 1.800594 0.000000 15 H 1.078807 2.648112 3.657878 2.032856 0.000000 16 H 1.079151 3.980726 5.054906 3.667138 1.790161 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846119 -0.747562 -0.028477 2 6 0 -0.667910 -1.421241 -0.027065 3 6 0 0.622945 -0.727718 0.008967 4 6 0 0.602933 0.744655 0.009090 5 6 0 -0.706136 1.406185 0.039448 6 6 0 -1.865369 0.705054 0.016218 7 1 0 -2.807663 -1.260987 -0.067902 8 1 0 -0.630734 -2.512140 -0.071245 9 1 0 -0.701469 2.498474 0.075475 10 1 0 -2.839461 1.195386 0.026077 11 6 0 1.736846 1.472075 -0.010468 12 6 0 1.783598 -1.433852 0.051704 13 1 0 1.827866 -2.510792 -0.008442 14 1 0 2.757484 -0.971524 0.084316 15 1 0 2.697033 1.035029 -0.235979 16 1 0 1.732223 2.540972 -0.158812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2586960 2.3410634 1.3636520 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7530478183 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000159 -0.000010 -0.002307 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.916858605028E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0037 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 0.011314060 -0.002685213 -0.000378394 2 6 -0.011116404 -0.004170544 -0.002777736 3 6 0.022775477 -0.006160117 0.003003136 4 6 0.000378832 0.008244887 0.007079798 5 6 -0.008838666 -0.005964406 0.001127318 6 6 0.002793774 0.008842093 0.000638224 7 1 0.001430803 0.000844333 0.000530426 8 1 -0.001609601 0.000784949 0.000874366 9 1 0.000605510 -0.001634629 -0.000076272 10 1 0.001334995 0.000526441 0.000118371 11 6 -0.005398921 -0.000476646 -0.027703380 12 6 -0.016030030 -0.001183731 -0.005950335 13 1 -0.001138783 0.000059340 0.002538926 14 1 0.000046635 0.000071504 0.001313658 15 1 0.003267925 0.001089660 0.010268462 16 1 0.000184394 0.001812080 0.009393434 ------------------------------------------------------------------- Cartesian Forces: Max 0.027703380 RMS 0.007203060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017125127 RMS 0.003879424 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 9 8 DE= 3.95D-03 DEPred=-1.00D-03 R=-3.95D+00 Trust test=-3.95D+00 RLast= 5.07D-01 DXMaxT set to 3.00D-01 ITU= -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84049. Iteration 1 RMS(Cart)= 0.04001880 RMS(Int)= 0.00936284 Iteration 2 RMS(Cart)= 0.00963947 RMS(Int)= 0.00083594 Iteration 3 RMS(Cart)= 0.00022146 RMS(Int)= 0.00080670 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00080670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56476 -0.01153 -0.01019 0.00000 -0.01019 2.55456 R2 2.74659 0.00283 0.00505 0.00000 0.00505 2.75164 R3 2.06121 -0.00153 -0.00221 0.00000 -0.00221 2.05900 R4 2.76997 0.00300 0.01022 0.00000 0.01022 2.78019 R5 2.06439 -0.00158 -0.00324 0.00000 -0.00324 2.06115 R6 2.78264 0.01081 0.02073 0.00000 0.02073 2.80337 R7 2.56861 -0.01713 -0.00601 0.00000 -0.00601 2.56260 R8 2.77230 0.00295 0.00740 0.00000 0.00740 2.77970 R9 2.54607 0.00087 -0.00738 0.00000 -0.00738 2.53869 R10 2.56052 -0.00857 -0.00831 0.00000 -0.00831 2.55221 R11 2.06527 -0.00172 -0.00423 0.00000 -0.00423 2.06104 R12 2.06091 -0.00136 -0.00193 0.00000 -0.00193 2.05898 R13 2.03865 0.00122 0.00053 0.00000 0.00053 2.03918 R14 2.03930 0.00071 0.00007 0.00000 0.00007 2.03937 R15 2.04001 -0.00092 0.00086 0.00000 0.00086 2.04087 R16 2.03816 0.00020 0.00160 0.00000 0.00160 2.03975 A1 2.10314 0.00195 0.00192 0.00000 0.00192 2.10507 A2 2.13137 -0.00172 -0.00077 0.00000 -0.00077 2.13060 A3 2.04866 -0.00023 -0.00114 0.00000 -0.00114 2.04752 A4 2.12901 0.00035 0.00221 0.00000 0.00222 2.13123 A5 2.12372 -0.00112 -0.00214 0.00000 -0.00214 2.12158 A6 2.03029 0.00079 0.00006 0.00000 0.00007 2.03036 A7 2.05006 -0.00147 -0.00463 0.00000 -0.00463 2.04543 A8 2.10244 -0.00237 -0.00278 0.00000 -0.00277 2.09967 A9 2.13064 0.00383 0.00737 0.00000 0.00737 2.13801 A10 2.05219 -0.00330 -0.00443 0.00000 -0.00443 2.04776 A11 2.12752 0.00509 0.01011 0.00000 0.01011 2.13764 A12 2.10345 -0.00179 -0.00567 0.00000 -0.00567 2.09779 A13 2.12908 0.00022 0.00190 0.00000 0.00190 2.13097 A14 2.03482 0.00016 -0.00383 0.00000 -0.00383 2.03099 A15 2.11927 -0.00038 0.00191 0.00000 0.00191 2.12117 A16 2.10175 0.00223 0.00308 0.00000 0.00308 2.10483 A17 2.05044 -0.00062 -0.00233 0.00000 -0.00234 2.04810 A18 2.13099 -0.00161 -0.00074 0.00000 -0.00074 2.13025 A19 2.13338 0.00422 0.01852 0.00000 0.02247 2.15585 A20 2.13313 0.00281 0.01286 0.00000 0.01681 2.14993 A21 1.95665 -0.00141 0.01677 0.00000 0.02072 1.97737 A22 2.15498 -0.00082 -0.00517 0.00000 -0.00502 2.14996 A23 2.15231 0.00047 0.00375 0.00000 0.00390 2.15622 A24 1.97391 0.00053 0.00292 0.00000 0.00307 1.97699 D1 -0.00798 0.00016 0.01211 0.00000 0.01211 0.00413 D2 -3.12972 -0.00062 -0.00384 0.00000 -0.00384 -3.13356 D3 3.12789 0.00056 0.01700 0.00000 0.01700 -3.13829 D4 0.00615 -0.00021 0.00105 0.00000 0.00105 0.00720 D5 0.01751 0.00008 -0.00964 0.00000 -0.00964 0.00787 D6 -3.12807 0.00025 -0.01019 0.00000 -0.01019 -3.13826 D7 -3.11863 -0.00030 -0.01430 0.00000 -0.01430 -3.13293 D8 0.01898 -0.00013 -0.01485 0.00000 -0.01485 0.00413 D9 -0.02681 -0.00043 -0.00742 0.00000 -0.00742 -0.03424 D10 3.10544 -0.00042 -0.01086 0.00000 -0.01086 3.09458 D11 3.09593 0.00028 0.00772 0.00000 0.00771 3.10365 D12 -0.05500 0.00029 0.00428 0.00000 0.00428 -0.05072 D13 0.05097 0.00046 0.00030 0.00000 0.00030 0.05126 D14 -3.09678 -0.00024 0.00473 0.00000 0.00473 -3.09205 D15 -3.08112 0.00049 0.00387 0.00000 0.00387 -3.07725 D16 0.05432 -0.00021 0.00831 0.00000 0.00830 0.06262 D17 0.07770 -0.00214 -0.05396 0.00000 -0.05396 0.02374 D18 -3.13610 0.00110 0.02566 0.00000 0.02566 -3.11044 D19 -3.07367 -0.00216 -0.05766 0.00000 -0.05765 -3.13133 D20 -0.00429 0.00108 0.02197 0.00000 0.02197 0.01768 D21 -0.04387 -0.00035 0.00167 0.00000 0.00167 -0.04220 D22 3.10436 -0.00034 0.00562 0.00000 0.00563 3.10999 D23 3.10379 0.00031 -0.00271 0.00000 -0.00271 3.10108 D24 -0.03117 0.00032 0.00124 0.00000 0.00124 -0.02993 D25 0.23117 -0.00883 -0.25009 0.00000 -0.25011 -0.01894 D26 2.97850 0.00861 0.15257 0.00000 0.15259 3.13108 D27 -2.91676 -0.00955 -0.24553 0.00000 -0.24555 3.12088 D28 -0.16943 0.00789 0.15713 0.00000 0.15715 -0.01228 D29 0.00952 0.00016 0.00277 0.00000 0.00277 0.01228 D30 -3.12790 -0.00001 0.00335 0.00000 0.00335 -3.12456 D31 -3.13903 0.00016 -0.00141 0.00000 -0.00141 -3.14044 D32 0.00673 -0.00002 -0.00083 0.00000 -0.00083 0.00591 Item Value Threshold Converged? Maximum Force 0.017125 0.000450 NO RMS Force 0.003879 0.000300 NO Maximum Displacement 0.259593 0.001800 NO RMS Displacement 0.045909 0.001200 NO Predicted change in Energy=-1.917804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.393254 0.575439 -0.100202 2 6 0 -4.041647 0.561318 -0.119375 3 6 0 -3.245309 1.795010 -0.028173 4 6 0 -3.987636 3.077472 0.042229 5 6 0 -5.456331 3.006310 0.081960 6 6 0 -6.120167 1.832469 0.008024 7 1 0 -5.982399 -0.338846 -0.164745 8 1 0 -3.481708 -0.370552 -0.207376 9 1 0 -5.985268 3.956548 0.164431 10 1 0 -7.208461 1.781741 0.021836 11 6 0 -3.367883 4.269025 0.071752 12 6 0 -1.890978 1.734374 0.003997 13 1 0 -1.339176 0.807924 -0.055749 14 1 0 -1.257145 2.602973 0.098212 15 1 0 -2.294861 4.382991 0.063845 16 1 0 -3.896591 5.208905 0.113426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351817 0.000000 3 C 2.471074 1.471213 0.000000 4 C 2.873363 2.521917 1.483480 0.000000 5 C 2.438503 2.831934 2.523488 1.470954 0.000000 6 C 1.456104 2.439734 2.875330 2.469593 1.350574 7 H 1.089575 2.139830 3.473277 3.961457 3.395244 8 H 2.135508 1.090714 2.185785 3.493871 3.922505 9 H 3.442732 3.922473 3.495242 2.185919 1.090655 10 H 2.182895 3.396775 3.963489 3.471750 2.138491 11 C 4.215955 3.773272 2.479065 1.343416 2.440526 12 C 3.690518 2.452888 1.356069 2.490251 3.786243 13 H 4.060982 2.714445 2.146729 3.489239 4.669350 14 H 4.610603 3.459646 2.149785 2.771978 4.218543 15 H 4.911660 4.205950 2.758526 2.137834 3.448256 16 H 4.873873 4.655674 3.478347 2.134565 2.699111 6 7 8 9 10 6 C 0.000000 7 H 2.182530 0.000000 8 H 3.444003 2.501255 0.000000 9 H 2.134098 4.307989 5.012967 0.000000 10 H 1.089563 2.456609 4.309708 2.499263 0.000000 11 C 3.676403 5.303216 4.649359 2.637601 4.575928 12 C 4.230328 4.589819 2.646850 4.661224 5.317724 13 H 4.889952 4.783982 2.449947 5.616804 5.950029 14 H 4.924509 5.572385 3.726113 4.918505 6.008196 15 H 4.597961 5.995493 4.906968 3.716325 5.559832 16 H 4.044221 5.933423 5.604050 2.435892 4.766794 11 12 13 14 15 11 C 0.000000 12 C 2.934330 0.000000 13 H 4.013867 1.079984 0.000000 14 H 2.689171 1.079391 1.803506 0.000000 15 H 1.079085 2.679902 3.702532 2.060704 0.000000 16 H 1.079187 4.013331 5.092900 3.709149 1.802812 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846640 -0.742080 -0.016231 2 6 0 -0.677570 -1.420699 -0.028893 3 6 0 0.624388 -0.736104 -0.002357 4 6 0 0.610559 0.747308 -0.005768 5 6 0 -0.701883 1.410485 0.031619 6 6 0 -1.858673 0.713533 0.019588 7 1 0 -2.810559 -1.249781 -0.032851 8 1 0 -0.650501 -2.510539 -0.063116 9 1 0 -0.693065 2.500749 0.059441 10 1 0 -2.830566 1.205902 0.031576 11 6 0 1.736648 1.479134 -0.039245 12 6 0 1.774158 -1.453918 0.038817 13 1 0 1.797471 -2.533631 0.032474 14 1 0 2.755203 -1.006435 0.087767 15 1 0 2.726484 1.049532 -0.048881 16 1 0 1.739616 2.558246 -0.051586 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2268337 2.3466842 1.3592923 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6065835187 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000003 -0.000165 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000140 0.000018 0.002142 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.875895872829E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0035 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 0.005709051 -0.000954515 -0.000263030 2 6 -0.004615007 -0.000710297 -0.001103269 3 6 0.015159814 -0.001986940 0.001197903 4 6 0.000608503 0.000719425 0.000924350 5 6 -0.003720120 -0.003306977 -0.001398894 6 6 0.001380696 0.004195373 0.000260485 7 1 0.000706779 0.000368035 0.000051087 8 1 -0.000588604 0.000295928 0.000370893 9 1 -0.000009902 -0.000548339 0.000054891 10 1 0.000612456 0.000265947 0.000402248 11 6 -0.000484460 0.000878204 0.000628680 12 6 -0.014427768 -0.000618935 -0.000161407 13 1 -0.000654720 0.000681048 0.000202448 14 1 -0.000382740 -0.000209581 -0.000593586 15 1 0.000418049 0.000524173 -0.000715303 16 1 0.000287972 0.000407452 0.000142504 ------------------------------------------------------------------- Cartesian Forces: Max 0.015159814 RMS 0.003399278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015451917 RMS 0.002097524 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 9 8 10 ITU= 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00254 0.01482 0.01514 0.01707 Eigenvalues --- 0.02076 0.02149 0.02153 0.02155 0.02155 Eigenvalues --- 0.02156 0.02240 0.04288 0.13413 0.15635 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16118 0.21954 0.22022 0.24375 0.24770 Eigenvalues --- 0.25429 0.28846 0.33709 0.33721 0.33726 Eigenvalues --- 0.34018 0.36694 0.37168 0.37229 0.37239 Eigenvalues --- 0.40580 0.42370 0.44628 0.46025 0.46232 Eigenvalues --- 0.56676 0.79643 RFO step: Lambda=-6.74430931D-04 EMin= 2.40378329D-03 Quartic linear search produced a step of 0.00213. Iteration 1 RMS(Cart)= 0.01690499 RMS(Int)= 0.00037490 Iteration 2 RMS(Cart)= 0.00039285 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55456 -0.00587 0.00000 -0.00671 -0.00670 2.54786 R2 2.75164 0.00112 0.00000 0.00212 0.00211 2.75375 R3 2.05900 -0.00069 0.00000 -0.00100 -0.00099 2.05800 R4 2.78019 -0.00030 0.00000 0.00026 0.00026 2.78045 R5 2.06115 -0.00058 0.00000 -0.00066 -0.00066 2.06049 R6 2.80337 0.00206 -0.00001 0.00235 0.00234 2.80571 R7 2.56260 -0.01545 0.00000 -0.03015 -0.03015 2.53245 R8 2.77970 0.00119 0.00000 0.00331 0.00331 2.78301 R9 2.53869 0.00171 0.00000 0.00561 0.00561 2.54430 R10 2.55221 -0.00430 0.00000 -0.00505 -0.00505 2.54716 R11 2.06104 -0.00047 0.00000 -0.00030 -0.00029 2.06074 R12 2.05898 -0.00062 0.00000 -0.00091 -0.00091 2.05806 R13 2.03918 0.00048 0.00000 0.00128 0.00128 2.04046 R14 2.03937 0.00022 0.00000 0.00099 0.00099 2.04036 R15 2.04087 -0.00093 0.00000 -0.00118 -0.00118 2.03969 R16 2.03975 -0.00045 0.00000 -0.00058 -0.00058 2.03917 A1 2.10507 0.00075 0.00000 0.00068 0.00067 2.10574 A2 2.13060 -0.00078 0.00000 -0.00117 -0.00116 2.12944 A3 2.04752 0.00003 0.00000 0.00049 0.00049 2.04801 A4 2.13123 0.00001 0.00000 -0.00004 -0.00004 2.13119 A5 2.12158 -0.00036 0.00000 -0.00025 -0.00025 2.12133 A6 2.03036 0.00035 0.00000 0.00030 0.00030 2.03066 A7 2.04543 0.00014 0.00000 0.00102 0.00101 2.04645 A8 2.09967 -0.00119 0.00000 -0.00222 -0.00223 2.09744 A9 2.13801 0.00104 0.00000 0.00129 0.00128 2.13929 A10 2.04776 -0.00150 0.00000 -0.00293 -0.00292 2.04484 A11 2.13764 0.00156 0.00000 0.00197 0.00197 2.13960 A12 2.09779 -0.00006 0.00000 0.00096 0.00096 2.09874 A13 2.13097 -0.00010 0.00000 0.00053 0.00052 2.13149 A14 2.03099 0.00034 0.00000 0.00055 0.00055 2.03154 A15 2.12117 -0.00023 0.00000 -0.00102 -0.00103 2.12015 A16 2.10483 0.00070 0.00000 0.00075 0.00075 2.10558 A17 2.04810 -0.00008 0.00000 0.00007 0.00007 2.04817 A18 2.13025 -0.00063 0.00000 -0.00081 -0.00081 2.12944 A19 2.15585 0.00031 0.00000 0.00200 0.00199 2.15785 A20 2.14993 0.00031 0.00000 0.00306 0.00306 2.15300 A21 1.97737 -0.00061 0.00000 -0.00505 -0.00505 1.97232 A22 2.14996 -0.00016 0.00000 0.00152 0.00146 2.15143 A23 2.15622 -0.00009 0.00000 -0.00028 -0.00034 2.15587 A24 1.97699 0.00025 0.00000 -0.00137 -0.00143 1.97555 D1 0.00413 0.00013 0.00000 0.00133 0.00132 0.00546 D2 -3.13356 -0.00016 0.00000 -0.00262 -0.00262 -3.13618 D3 -3.13829 0.00022 -0.00001 0.00223 0.00222 -3.13607 D4 0.00720 -0.00007 0.00000 -0.00172 -0.00172 0.00548 D5 0.00787 0.00010 0.00000 0.00416 0.00417 0.01204 D6 -3.13826 0.00019 0.00000 0.00621 0.00621 -3.13204 D7 -3.13293 0.00001 0.00001 0.00331 0.00331 -3.12962 D8 0.00413 0.00010 0.00001 0.00535 0.00536 0.00949 D9 -0.03424 -0.00018 0.00000 -0.00348 -0.00348 -0.03771 D10 3.09458 0.00001 0.00000 0.00416 0.00416 3.09874 D11 3.10365 0.00009 0.00000 0.00027 0.00027 3.10392 D12 -0.05072 0.00029 0.00000 0.00791 0.00791 -0.04282 D13 0.05126 -0.00002 0.00000 0.00042 0.00042 0.05168 D14 -3.09205 0.00020 0.00000 0.00433 0.00433 -3.08772 D15 -3.07725 -0.00020 0.00000 -0.00738 -0.00739 -3.08464 D16 0.06262 0.00001 0.00000 -0.00346 -0.00347 0.05915 D17 0.02374 -0.00024 0.00002 -0.02403 -0.02401 -0.00026 D18 -3.11044 -0.00058 -0.00001 -0.00185 -0.00186 -3.11230 D19 -3.13133 -0.00004 0.00002 -0.01597 -0.01595 3.13591 D20 0.01768 -0.00038 -0.00001 0.00621 0.00619 0.02387 D21 -0.04220 0.00023 0.00000 0.00495 0.00494 -0.03726 D22 3.10999 -0.00001 0.00000 -0.00219 -0.00220 3.10779 D23 3.10108 0.00002 0.00000 0.00112 0.00112 3.10220 D24 -0.02993 -0.00022 0.00000 -0.00601 -0.00601 -0.03594 D25 -0.01894 0.00051 0.00010 0.05399 0.05409 0.03515 D26 3.13108 0.00000 -0.00006 0.05344 0.05338 -3.09872 D27 3.12088 0.00073 0.00010 0.05802 0.05812 -3.10418 D28 -0.01228 0.00022 -0.00006 0.05747 0.05741 0.04513 D29 0.01228 -0.00024 0.00000 -0.00725 -0.00725 0.00503 D30 -3.12456 -0.00034 0.00000 -0.00940 -0.00940 -3.13396 D31 -3.14044 0.00002 0.00000 0.00025 0.00025 -3.14019 D32 0.00591 -0.00008 0.00000 -0.00189 -0.00190 0.00401 Item Value Threshold Converged? Maximum Force 0.015452 0.000450 NO RMS Force 0.002098 0.000300 NO Maximum Displacement 0.092329 0.001800 NO RMS Displacement 0.016908 0.001200 NO Predicted change in Energy=-3.422518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.387439 0.574737 -0.102864 2 6 0 -4.039351 0.560741 -0.119988 3 6 0 -3.243177 1.794400 -0.024808 4 6 0 -3.984944 3.078763 0.042903 5 6 0 -5.455409 3.004881 0.076618 6 6 0 -6.115989 1.832102 0.005484 7 1 0 -5.975075 -0.339826 -0.168338 8 1 0 -3.479616 -0.371068 -0.205567 9 1 0 -5.986768 3.953572 0.159267 10 1 0 -7.203683 1.780216 0.023557 11 6 0 -3.365049 4.273629 0.070846 12 6 0 -1.904832 1.731822 0.003880 13 1 0 -1.354402 0.804377 -0.039505 14 1 0 -1.269602 2.598915 0.099026 15 1 0 -2.293345 4.392871 0.014987 16 1 0 -3.890134 5.212972 0.158592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348269 0.000000 3 C 2.468102 1.471349 0.000000 4 C 2.873741 2.523872 1.484719 0.000000 5 C 2.437711 2.831553 2.523791 1.472705 0.000000 6 C 1.457221 2.438141 2.873219 2.469193 1.347900 7 H 1.089049 2.135506 3.469695 3.961312 3.393688 8 H 2.131873 1.090364 2.185824 3.495486 3.921787 9 H 3.441575 3.921953 3.496169 2.187722 1.090499 10 H 2.183554 3.394219 3.960826 3.470861 2.135201 11 C 4.219247 3.778444 2.484065 1.346387 2.445273 12 C 3.671347 2.437816 1.340114 2.478435 3.772607 13 H 4.040066 2.697181 2.132565 3.478416 4.655530 14 H 4.592890 3.445814 2.134849 2.757987 4.205507 15 H 4.915837 4.213310 2.766915 2.142235 3.453833 16 H 4.880933 4.662952 3.484081 2.139444 2.707854 6 7 8 9 10 6 C 0.000000 7 H 2.183425 0.000000 8 H 3.442233 2.495932 0.000000 9 H 2.130958 4.305895 5.012127 0.000000 10 H 1.089080 2.457820 4.306877 2.494549 0.000000 11 C 3.678722 5.305979 4.654325 2.642663 4.577604 12 C 4.212351 4.570368 2.635519 4.650002 5.299108 13 H 4.871443 4.761976 2.434292 5.604976 5.930457 14 H 4.907568 5.554202 3.714530 4.908195 5.990766 15 H 4.601113 5.998931 4.914366 3.722254 5.562145 16 H 4.050698 5.940322 5.610939 2.445805 4.773013 11 12 13 14 15 11 C 0.000000 12 C 2.932149 0.000000 13 H 4.011308 1.079357 0.000000 14 H 2.682604 1.079083 1.801873 0.000000 15 H 1.079763 2.689284 3.709700 2.067219 0.000000 16 H 1.079712 4.010456 5.089684 3.701896 1.800811 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851936 -0.721560 -0.017643 2 6 0 -0.694619 -1.413162 -0.029192 3 6 0 0.615983 -0.745125 0.001076 4 6 0 0.622595 0.739570 -0.004318 5 6 0 -0.684241 1.417791 0.028179 6 6 0 -1.846483 0.735188 0.019065 7 1 0 -2.821168 -1.217864 -0.034993 8 1 0 -0.681663 -2.502967 -0.061603 9 1 0 -0.664261 2.507730 0.056839 10 1 0 -2.811921 1.238911 0.036096 11 6 0 1.759733 1.459587 -0.039686 12 6 0 1.741576 -1.471479 0.037896 13 1 0 1.749720 -2.550763 0.047344 14 1 0 2.728787 -1.038629 0.087644 15 1 0 2.744299 1.020162 -0.098192 16 1 0 1.780558 2.538554 -0.005401 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2278424 2.3552776 1.3623744 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7341094280 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000005 0.000058 0.006410 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.874127561954E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0035 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 0.001714784 -0.000716907 -0.000071109 2 6 -0.002552531 -0.001375202 -0.000583684 3 6 -0.003063778 0.000037446 -0.001191622 4 6 0.000551306 0.004445977 0.000352265 5 6 -0.000917991 -0.000492104 0.000635371 6 6 0.000231843 0.001427442 0.000056210 7 1 0.000194965 0.000162010 -0.000025392 8 1 -0.000275356 0.000048662 0.000171634 9 1 0.000159117 -0.000241772 -0.000120364 10 1 0.000245293 0.000066050 0.000067260 11 6 -0.002040523 -0.002444178 0.000520211 12 6 0.004338068 -0.000983991 0.002039872 13 1 0.000550911 0.000005435 -0.000463022 14 1 0.000877973 0.000308849 -0.000856233 15 1 -0.000013165 -0.000033959 0.000516640 16 1 -0.000000917 -0.000213757 -0.001048036 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445977 RMS 0.001330873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005806037 RMS 0.000967392 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 9 8 10 11 DE= -1.77D-04 DEPred=-3.42D-04 R= 5.17D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D-01 3.6656D-01 Trust test= 5.17D-01 RLast= 1.22D-01 DXMaxT set to 3.67D-01 ITU= 1 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00436 0.01485 0.01520 0.01775 Eigenvalues --- 0.02037 0.02148 0.02154 0.02155 0.02156 Eigenvalues --- 0.02162 0.02278 0.04316 0.13001 0.15396 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16076 Eigenvalues --- 0.16192 0.21997 0.22065 0.24441 0.24947 Eigenvalues --- 0.26737 0.33248 0.33716 0.33725 0.33758 Eigenvalues --- 0.34754 0.37063 0.37195 0.37232 0.37570 Eigenvalues --- 0.41943 0.44420 0.45618 0.46025 0.49138 Eigenvalues --- 0.57913 0.79826 RFO step: Lambda=-2.01994499D-04 EMin= 2.46552838D-03 Quartic linear search produced a step of -0.32251. Iteration 1 RMS(Cart)= 0.02436811 RMS(Int)= 0.00092472 Iteration 2 RMS(Cart)= 0.00088506 RMS(Int)= 0.00035442 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00035442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54786 -0.00163 0.00216 -0.00470 -0.00254 2.54532 R2 2.75375 0.00065 -0.00068 0.00232 0.00164 2.75539 R3 2.05800 -0.00024 0.00032 -0.00077 -0.00045 2.05755 R4 2.78045 0.00176 -0.00008 0.00169 0.00161 2.78206 R5 2.06049 -0.00020 0.00021 -0.00031 -0.00009 2.06040 R6 2.80571 0.00246 -0.00076 0.00171 0.00095 2.80667 R7 2.53245 0.00581 0.00972 -0.01037 -0.00064 2.53181 R8 2.78301 0.00001 -0.00107 0.00263 0.00156 2.78457 R9 2.54430 -0.00334 -0.00181 0.00767 0.00586 2.55016 R10 2.54716 -0.00116 0.00163 -0.00331 -0.00168 2.54548 R11 2.06074 -0.00030 0.00009 -0.00002 0.00008 2.06082 R12 2.05806 -0.00025 0.00029 -0.00076 -0.00046 2.05760 R13 2.04046 -0.00004 -0.00041 0.00113 0.00072 2.04117 R14 2.04036 -0.00027 -0.00032 0.00086 0.00054 2.04090 R15 2.03969 0.00029 0.00038 -0.00023 0.00016 2.03985 R16 2.03917 0.00069 0.00019 0.00057 0.00075 2.03992 A1 2.10574 0.00032 -0.00022 0.00039 0.00017 2.10591 A2 2.12944 -0.00024 0.00038 -0.00038 0.00000 2.12943 A3 2.04801 -0.00008 -0.00016 -0.00001 -0.00017 2.04784 A4 2.13119 0.00015 0.00001 0.00036 0.00037 2.13156 A5 2.12133 -0.00029 0.00008 0.00005 0.00013 2.12146 A6 2.03066 0.00014 -0.00010 -0.00040 -0.00050 2.03016 A7 2.04645 -0.00090 -0.00033 -0.00007 -0.00040 2.04605 A8 2.09744 -0.00010 0.00072 -0.00066 0.00006 2.09750 A9 2.13929 0.00100 -0.00041 0.00076 0.00035 2.13963 A10 2.04484 -0.00008 0.00094 -0.00153 -0.00058 2.04426 A11 2.13960 0.00088 -0.00063 0.00041 -0.00022 2.13938 A12 2.09874 -0.00079 -0.00031 0.00111 0.00080 2.09954 A13 2.13149 0.00010 -0.00017 0.00044 0.00027 2.13176 A14 2.03154 -0.00007 -0.00018 -0.00004 -0.00022 2.03132 A15 2.12015 -0.00003 0.00033 -0.00038 -0.00004 2.12010 A16 2.10558 0.00041 -0.00024 0.00032 0.00008 2.10566 A17 2.04817 -0.00014 -0.00002 -0.00019 -0.00022 2.04795 A18 2.12944 -0.00027 0.00026 -0.00013 0.00014 2.12957 A19 2.15785 0.00005 -0.00064 0.00137 0.00073 2.15858 A20 2.15300 -0.00010 -0.00099 0.00343 0.00244 2.15544 A21 1.97232 0.00005 0.00163 -0.00480 -0.00317 1.96914 A22 2.15143 0.00025 -0.00047 0.00438 0.00218 2.15361 A23 2.15587 0.00046 0.00011 0.00199 0.00037 2.15624 A24 1.97555 -0.00068 0.00046 -0.00389 -0.00516 1.97039 D1 0.00546 0.00003 -0.00043 -0.00098 -0.00140 0.00406 D2 -3.13618 -0.00008 0.00084 -0.00365 -0.00281 -3.13898 D3 -3.13607 0.00004 -0.00072 -0.00017 -0.00088 -3.13695 D4 0.00548 -0.00007 0.00055 -0.00284 -0.00229 0.00319 D5 0.01204 0.00003 -0.00134 0.00510 0.00376 0.01579 D6 -3.13204 0.00002 -0.00200 0.00702 0.00502 -3.12702 D7 -3.12962 0.00002 -0.00107 0.00433 0.00326 -3.12635 D8 0.00949 0.00001 -0.00173 0.00625 0.00453 0.01401 D9 -0.03771 -0.00003 0.00112 -0.00243 -0.00131 -0.03903 D10 3.09874 -0.00001 -0.00134 0.00307 0.00173 3.10046 D11 3.10392 0.00006 -0.00009 0.00011 0.00002 3.10394 D12 -0.04282 0.00009 -0.00255 0.00561 0.00306 -0.03976 D13 0.05168 0.00002 -0.00013 0.00192 0.00179 0.05347 D14 -3.08772 0.00009 -0.00140 0.00389 0.00249 -3.08523 D15 -3.08464 0.00000 0.00238 -0.00372 -0.00133 -3.08597 D16 0.05915 0.00007 0.00112 -0.00175 -0.00062 0.05852 D17 -0.00026 0.00040 0.00774 0.05349 0.06118 0.06091 D18 -3.11230 -0.00079 0.00060 -0.05740 -0.05674 3.11415 D19 3.13591 0.00042 0.00515 0.05929 0.06438 -3.08290 D20 0.02387 -0.00076 -0.00200 -0.05160 -0.05354 -0.02966 D21 -0.03726 -0.00001 -0.00159 0.00202 0.00043 -0.03682 D22 3.10779 0.00004 0.00071 -0.00286 -0.00215 3.10564 D23 3.10220 -0.00008 -0.00036 0.00010 -0.00026 3.10194 D24 -0.03594 -0.00002 0.00194 -0.00478 -0.00284 -0.03878 D25 0.03515 -0.00047 -0.01744 -0.05200 -0.06944 -0.03429 D26 -3.09872 -0.00091 -0.01722 -0.05125 -0.06847 3.11600 D27 -3.10418 -0.00040 -0.01874 -0.04997 -0.06871 3.11029 D28 0.04513 -0.00084 -0.01851 -0.04922 -0.06774 -0.02261 D29 0.00503 -0.00002 0.00234 -0.00553 -0.00319 0.00183 D30 -3.13396 -0.00001 0.00303 -0.00755 -0.00452 -3.13847 D31 -3.14019 -0.00008 -0.00008 -0.00041 -0.00049 -3.14068 D32 0.00401 -0.00007 0.00061 -0.00242 -0.00181 0.00220 Item Value Threshold Converged? Maximum Force 0.005806 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.138924 0.001800 NO RMS Displacement 0.024375 0.001200 NO Predicted change in Energy=-1.627898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.387594 0.573701 -0.102270 2 6 0 -4.040786 0.559213 -0.112743 3 6 0 -3.243706 1.792959 -0.013186 4 6 0 -3.985557 3.078108 0.049590 5 6 0 -5.456968 3.003894 0.076796 6 6 0 -6.116831 1.831793 0.004725 7 1 0 -5.975121 -0.340351 -0.171752 8 1 0 -3.480884 -0.372774 -0.194574 9 1 0 -5.988670 3.952570 0.157955 10 1 0 -7.204272 1.779539 0.022136 11 6 0 -3.363689 4.275433 0.078043 12 6 0 -1.905844 1.729594 0.020037 13 1 0 -1.352127 0.808127 -0.077365 14 1 0 -1.268480 2.599529 0.067586 15 1 0 -2.289970 4.392591 0.088502 16 1 0 -3.888316 5.219178 0.100611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346927 0.000000 3 C 2.467951 1.472201 0.000000 4 C 2.874165 2.524724 1.485224 0.000000 5 C 2.437768 2.831600 2.524478 1.473533 0.000000 6 C 1.458091 2.437872 2.873443 2.469340 1.347009 7 H 1.088809 2.134092 3.469407 3.961466 3.393262 8 H 2.130699 1.090314 2.186219 3.496125 3.921789 9 H 3.441767 3.922040 3.496860 2.188353 1.090541 10 H 2.183997 3.393381 3.960747 3.470902 2.134269 11 C 4.222739 3.782215 2.487045 1.349488 2.449211 12 C 3.670645 2.438319 1.339774 2.478824 3.773267 13 H 4.042348 2.700389 2.133561 3.479063 4.657776 14 H 4.593466 3.446895 2.135087 2.758962 4.207972 15 H 4.920934 4.219081 2.770928 2.145785 3.458106 16 H 4.885638 4.667338 3.488187 2.143885 2.714539 6 7 8 9 10 6 C 0.000000 7 H 2.183903 0.000000 8 H 3.442099 2.494552 0.000000 9 H 2.130164 4.305584 5.012171 0.000000 10 H 1.088835 2.458116 4.306162 2.493632 0.000000 11 C 3.681921 5.309184 4.657668 2.645969 4.580687 12 C 4.212255 4.569515 2.635670 4.650818 5.298664 13 H 4.874119 4.764450 2.437186 5.607176 5.933056 14 H 4.909163 5.554516 3.714571 4.911118 5.992335 15 H 4.605385 6.004066 4.920072 3.725429 5.566221 16 H 4.055842 5.944519 5.614540 2.453380 4.778373 11 12 13 14 15 11 C 0.000000 12 C 2.934275 0.000000 13 H 4.011576 1.079440 0.000000 14 H 2.683032 1.079482 1.799202 0.000000 15 H 1.080142 2.691430 3.708833 2.063723 0.000000 16 H 1.080000 4.014211 5.091297 3.705023 1.799473 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853311 -0.719051 -0.019056 2 6 0 -0.698392 -1.412094 -0.027136 3 6 0 0.614359 -0.746543 0.006090 4 6 0 0.623723 0.738630 -0.002024 5 6 0 -0.683032 1.418939 0.027444 6 6 0 -1.845532 0.738537 0.018471 7 1 0 -2.823185 -1.213457 -0.039398 8 1 0 -0.687230 -2.501929 -0.057478 9 1 0 -0.661456 2.508886 0.056241 10 1 0 -2.810049 1.243424 0.037417 11 6 0 1.764994 1.457882 -0.038021 12 6 0 1.738065 -1.475115 0.044290 13 1 0 1.748783 -2.553501 -0.002181 14 1 0 2.728130 -1.044938 0.045190 15 1 0 2.751130 1.017187 -0.032685 16 1 0 1.788640 2.537221 -0.067452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2257193 2.3532303 1.3612466 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6912783048 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000010 0.000902 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.875875745220E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0035 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 0.000092167 -0.000223656 -0.000040072 2 6 -0.000811722 -0.000954587 -0.000077965 3 6 -0.003714424 0.000054702 0.001256137 4 6 0.001970424 0.007533975 0.000876422 5 6 0.000350609 0.000664438 -0.000591095 6 6 0.000099992 0.000228063 -0.000017445 7 1 0.000032634 0.000069672 -0.000045237 8 1 -0.000177092 0.000022081 0.000173591 9 1 0.000242754 -0.000207289 -0.000068879 10 1 0.000109860 0.000003091 0.000105587 11 6 -0.003717677 -0.005629264 0.000569193 12 6 0.005105983 -0.000180261 -0.006154528 13 1 0.000262526 -0.000410255 0.002502756 14 1 0.000616454 0.000164108 0.002058370 15 1 -0.000338052 -0.000333536 -0.000902704 16 1 -0.000124435 -0.000801283 0.000355869 ------------------------------------------------------------------- Cartesian Forces: Max 0.007533975 RMS 0.002053384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007927217 RMS 0.001327699 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 9 8 10 12 11 DE= 1.75D-04 DEPred=-1.63D-04 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.82D-01 DXMaxT set to 1.83D-01 ITU= -1 1 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67978. Iteration 1 RMS(Cart)= 0.01656132 RMS(Int)= 0.00040218 Iteration 2 RMS(Cart)= 0.00040857 RMS(Int)= 0.00007784 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54532 -0.00010 0.00172 0.00000 0.00172 2.54705 R2 2.75539 0.00015 -0.00112 0.00000 -0.00112 2.75428 R3 2.05755 -0.00007 0.00031 0.00000 0.00031 2.05786 R4 2.78206 0.00126 -0.00110 0.00000 -0.00110 2.78096 R5 2.06040 -0.00012 0.00006 0.00000 0.00006 2.06046 R6 2.80667 0.00183 -0.00065 0.00000 -0.00065 2.80602 R7 2.53181 0.00596 0.00044 0.00000 0.00044 2.53224 R8 2.78457 -0.00086 -0.00106 0.00000 -0.00106 2.78351 R9 2.55016 -0.00793 -0.00398 0.00000 -0.00398 2.54618 R10 2.54548 -0.00018 0.00115 0.00000 0.00115 2.54662 R11 2.06082 -0.00030 -0.00005 0.00000 -0.00005 2.06077 R12 2.05760 -0.00011 0.00031 0.00000 0.00031 2.05792 R13 2.04117 -0.00038 -0.00049 0.00000 -0.00049 2.04069 R14 2.04090 -0.00063 -0.00037 0.00000 -0.00037 2.04053 R15 2.03985 0.00026 -0.00011 0.00000 -0.00011 2.03974 R16 2.03992 0.00059 -0.00051 0.00000 -0.00051 2.03941 A1 2.10591 0.00013 -0.00011 0.00000 -0.00011 2.10579 A2 2.12943 -0.00006 0.00000 0.00000 0.00000 2.12944 A3 2.04784 -0.00007 0.00011 0.00000 0.00011 2.04796 A4 2.13156 0.00004 -0.00025 0.00000 -0.00025 2.13131 A5 2.12146 -0.00016 -0.00009 0.00000 -0.00009 2.12138 A6 2.03016 0.00012 0.00034 0.00000 0.00034 2.03050 A7 2.04605 -0.00085 0.00027 0.00000 0.00027 2.04632 A8 2.09750 -0.00011 -0.00004 0.00000 -0.00004 2.09746 A9 2.13963 0.00097 -0.00024 0.00000 -0.00024 2.13940 A10 2.04426 0.00038 0.00040 0.00000 0.00040 2.04465 A11 2.13938 0.00075 0.00015 0.00000 0.00015 2.13953 A12 2.09954 -0.00113 -0.00054 0.00000 -0.00054 2.09900 A13 2.13176 0.00006 -0.00018 0.00000 -0.00018 2.13158 A14 2.03132 -0.00014 0.00015 0.00000 0.00015 2.03147 A15 2.12010 0.00008 0.00003 0.00000 0.00003 2.12013 A16 2.10566 0.00025 -0.00006 0.00000 -0.00006 2.10560 A17 2.04795 -0.00012 0.00015 0.00000 0.00015 2.04810 A18 2.12957 -0.00013 -0.00009 0.00000 -0.00009 2.12948 A19 2.15858 -0.00009 -0.00050 0.00000 -0.00050 2.15808 A20 2.15544 -0.00046 -0.00166 0.00000 -0.00166 2.15378 A21 1.96914 0.00055 0.00216 0.00000 0.00216 1.97130 A22 2.15361 0.00014 -0.00148 0.00000 -0.00110 2.15251 A23 2.15624 0.00047 -0.00025 0.00000 0.00013 2.15637 A24 1.97039 -0.00035 0.00351 0.00000 0.00389 1.97428 D1 0.00406 -0.00004 0.00095 0.00000 0.00095 0.00501 D2 -3.13898 -0.00008 0.00191 0.00000 0.00191 -3.13707 D3 -3.13695 -0.00002 0.00060 0.00000 0.00060 -3.13635 D4 0.00319 -0.00007 0.00155 0.00000 0.00155 0.00475 D5 0.01579 -0.00001 -0.00255 0.00000 -0.00255 0.01324 D6 -3.12702 0.00004 -0.00341 0.00000 -0.00341 -3.13044 D7 -3.12635 -0.00003 -0.00222 0.00000 -0.00222 -3.12857 D8 0.01401 0.00003 -0.00308 0.00000 -0.00308 0.01094 D9 -0.03903 0.00016 0.00089 0.00000 0.00089 -0.03813 D10 3.10046 -0.00009 -0.00117 0.00000 -0.00117 3.09929 D11 3.10394 0.00020 -0.00002 0.00000 -0.00002 3.10392 D12 -0.03976 -0.00005 -0.00208 0.00000 -0.00208 -0.04184 D13 0.05347 -0.00018 -0.00121 0.00000 -0.00121 0.05225 D14 -3.08523 -0.00008 -0.00169 0.00000 -0.00169 -3.08692 D15 -3.08597 0.00008 0.00090 0.00000 0.00090 -3.08506 D16 0.05852 0.00017 0.00042 0.00000 0.00042 0.05895 D17 0.06091 -0.00203 -0.04159 0.00000 -0.04159 0.01933 D18 3.11415 0.00187 0.03857 0.00000 0.03857 -3.13047 D19 -3.08290 -0.00229 -0.04377 0.00000 -0.04376 -3.12666 D20 -0.02966 0.00161 0.03639 0.00000 0.03639 0.00673 D21 -0.03682 0.00011 -0.00029 0.00000 -0.00029 -0.03712 D22 3.10564 0.00007 0.00146 0.00000 0.00146 3.10710 D23 3.10194 0.00002 0.00018 0.00000 0.00018 3.10212 D24 -0.03878 -0.00002 0.00193 0.00000 0.00193 -0.03685 D25 -0.03429 0.00071 0.04720 0.00000 0.04720 0.01292 D26 3.11600 0.00027 0.04654 0.00000 0.04654 -3.12065 D27 3.11029 0.00080 0.04671 0.00000 0.04671 -3.12619 D28 -0.02261 0.00037 0.04605 0.00000 0.04605 0.02344 D29 0.00183 -0.00002 0.00217 0.00000 0.00217 0.00401 D30 -3.13847 -0.00008 0.00307 0.00000 0.00307 -3.13540 D31 -3.14068 0.00001 0.00033 0.00000 0.00033 -3.14035 D32 0.00220 -0.00004 0.00123 0.00000 0.00123 0.00343 Item Value Threshold Converged? Maximum Force 0.007927 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.094470 0.001800 NO RMS Displacement 0.016568 0.001200 NO Predicted change in Energy=-4.949367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.387529 0.574412 -0.102675 2 6 0 -4.039848 0.560259 -0.117667 3 6 0 -3.243381 1.793946 -0.021085 4 6 0 -3.985179 3.078560 0.045047 5 6 0 -5.455950 3.004571 0.076679 6 6 0 -6.116300 1.832010 0.005242 7 1 0 -5.975133 -0.339988 -0.169433 8 1 0 -3.480056 -0.371606 -0.202047 9 1 0 -5.987419 3.953257 0.158851 10 1 0 -7.203913 1.780005 0.023104 11 6 0 -3.364653 4.274215 0.073154 12 6 0 -1.905189 1.731116 0.009056 13 1 0 -1.353411 0.805415 -0.051656 14 1 0 -1.268967 2.599177 0.088971 15 1 0 -2.291832 4.392552 0.038511 16 1 0 -3.890056 5.215202 0.140038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347839 0.000000 3 C 2.468054 1.471622 0.000000 4 C 2.873877 2.524145 1.484881 0.000000 5 C 2.437730 2.831568 2.524011 1.472970 0.000000 6 C 1.457500 2.438055 2.873291 2.469241 1.347615 7 H 1.088972 2.135053 3.469603 3.961362 3.393552 8 H 2.131497 1.090348 2.185950 3.495691 3.921788 9 H 3.441637 3.921981 3.496391 2.187924 1.090513 10 H 2.183695 3.393951 3.960803 3.470875 2.134902 11 C 4.220366 3.779652 2.485019 1.347380 2.446534 12 C 3.671123 2.437977 1.340005 2.478560 3.772819 13 H 4.041049 2.698408 2.133100 3.478900 4.656564 14 H 4.593361 3.446399 2.135140 2.758541 4.206581 15 H 4.917466 4.215023 2.767987 2.143371 3.455371 16 H 4.882445 4.664477 3.485562 2.140866 2.709783 6 7 8 9 10 6 C 0.000000 7 H 2.183578 0.000000 8 H 3.442190 2.495490 0.000000 9 H 2.130704 4.305796 5.012142 0.000000 10 H 1.089002 2.457914 4.306650 2.494255 0.000000 11 C 3.679747 5.307006 4.655396 2.643721 4.578592 12 C 4.212321 4.570095 2.635567 4.650264 5.298968 13 H 4.872602 4.762996 2.435286 5.606002 5.931593 14 H 4.908380 5.554589 3.714723 4.909401 5.991575 15 H 4.602612 6.000573 4.915989 3.723551 5.563648 16 H 4.052200 5.941670 5.612267 2.447814 4.774505 11 12 13 14 15 11 C 0.000000 12 C 2.932830 0.000000 13 H 4.011638 1.079383 0.000000 14 H 2.682891 1.079210 1.801246 0.000000 15 H 1.079884 2.689535 3.708950 2.065186 0.000000 16 H 1.079804 4.011945 5.090926 3.703552 1.800383 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852331 -0.720892 -0.018095 2 6 0 -0.695727 -1.412867 -0.028533 3 6 0 0.615512 -0.745524 0.002681 4 6 0 0.622891 0.739325 -0.003583 5 6 0 -0.683973 1.418114 0.027944 6 6 0 -1.846246 0.736126 0.018875 7 1 0 -2.821731 -1.216663 -0.036403 8 1 0 -0.683261 -2.502681 -0.060281 9 1 0 -0.663566 2.508057 0.056648 10 1 0 -2.811428 1.240148 0.036520 11 6 0 1.761295 1.459187 -0.039152 12 6 0 1.740558 -1.472503 0.039944 13 1 0 1.749800 -2.551813 0.031469 14 1 0 2.728966 -1.040553 0.074058 15 1 0 2.746660 1.019009 -0.077221 16 1 0 1.782684 2.538691 -0.025277 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2271551 2.3546205 1.3619901 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7199528705 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000003 0.000250 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000007 -0.000651 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873627014820E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 1.0035 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 0.001198791 -0.000560549 -0.000059737 2 6 -0.001995120 -0.001241301 -0.000423931 3 6 -0.003229441 0.000042992 -0.000404181 4 6 0.001023638 0.005459015 0.000521753 5 6 -0.000517173 -0.000124051 0.000240885 6 6 0.000189961 0.001047468 0.000032906 7 1 0.000143205 0.000132746 -0.000031506 8 1 -0.000244210 0.000040503 0.000172321 9 1 0.000185289 -0.000231249 -0.000103766 10 1 0.000202126 0.000045828 0.000079621 11 6 -0.002589781 -0.003487183 0.000534956 12 6 0.004612960 -0.000739286 -0.000585440 13 1 0.000421604 -0.000095324 0.000488709 14 1 0.000754644 0.000241832 0.000073357 15 1 -0.000137439 -0.000119046 0.000064758 16 1 -0.000019054 -0.000412394 -0.000600705 ------------------------------------------------------------------- Cartesian Forces: Max 0.005459015 RMS 0.001398469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005808643 RMS 0.001007706 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 9 8 10 12 11 13 ITU= 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.01470 0.01516 0.01731 0.01932 Eigenvalues --- 0.02143 0.02154 0.02155 0.02156 0.02157 Eigenvalues --- 0.02268 0.03304 0.04372 0.12737 0.15226 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16065 Eigenvalues --- 0.16177 0.21997 0.22059 0.24441 0.24944 Eigenvalues --- 0.26801 0.33370 0.33707 0.33721 0.33726 Eigenvalues --- 0.34604 0.37091 0.37170 0.37231 0.37703 Eigenvalues --- 0.41941 0.44275 0.45180 0.46150 0.48752 Eigenvalues --- 0.66606 0.83043 RFO step: Lambda=-1.95292090D-04 EMin= 2.38550508D-03 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.02032322 RMS(Int)= 0.00062818 Iteration 2 RMS(Cart)= 0.00064953 RMS(Int)= 0.00010756 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00010755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54705 -0.00115 0.00000 -0.00460 -0.00460 2.54245 R2 2.75428 0.00049 0.00000 0.00208 0.00208 2.75635 R3 2.05786 -0.00019 0.00000 -0.00078 -0.00078 2.05708 R4 2.78096 0.00160 0.00000 0.00309 0.00309 2.78405 R5 2.06046 -0.00017 0.00000 -0.00044 -0.00044 2.06002 R6 2.80602 0.00226 0.00000 0.00398 0.00398 2.81000 R7 2.53224 0.00581 0.00000 0.00039 0.00039 2.53264 R8 2.78351 -0.00027 0.00000 0.00164 0.00164 2.78515 R9 2.54618 -0.00483 0.00000 -0.00604 -0.00604 2.54013 R10 2.54662 -0.00085 0.00000 -0.00350 -0.00350 2.54312 R11 2.06077 -0.00030 0.00000 -0.00042 -0.00042 2.06035 R12 2.05792 -0.00020 0.00000 -0.00079 -0.00079 2.05712 R13 2.04069 -0.00015 0.00000 0.00053 0.00053 2.04121 R14 2.04053 -0.00039 0.00000 0.00004 0.00004 2.04058 R15 2.03974 0.00027 0.00000 0.00023 0.00023 2.03996 R16 2.03941 0.00064 0.00000 0.00117 0.00117 2.04058 A1 2.10579 0.00026 0.00000 0.00054 0.00054 2.10634 A2 2.12944 -0.00018 0.00000 -0.00042 -0.00042 2.12901 A3 2.04796 -0.00008 0.00000 -0.00012 -0.00012 2.04783 A4 2.13131 0.00011 0.00000 0.00073 0.00073 2.13204 A5 2.12138 -0.00024 0.00000 -0.00069 -0.00070 2.12068 A6 2.03050 0.00013 0.00000 -0.00003 -0.00003 2.03047 A7 2.04632 -0.00089 0.00000 -0.00156 -0.00156 2.04476 A8 2.09746 -0.00010 0.00000 -0.00112 -0.00112 2.09634 A9 2.13940 0.00099 0.00000 0.00268 0.00268 2.14208 A10 2.04465 0.00006 0.00000 -0.00076 -0.00076 2.04389 A11 2.13953 0.00084 0.00000 0.00225 0.00225 2.14178 A12 2.09900 -0.00090 0.00000 -0.00149 -0.00149 2.09751 A13 2.13158 0.00009 0.00000 0.00044 0.00044 2.13202 A14 2.03147 -0.00009 0.00000 -0.00032 -0.00032 2.03115 A15 2.12013 0.00000 0.00000 -0.00012 -0.00012 2.12001 A16 2.10560 0.00036 0.00000 0.00057 0.00057 2.10617 A17 2.04810 -0.00014 0.00000 -0.00028 -0.00028 2.04782 A18 2.12948 -0.00022 0.00000 -0.00029 -0.00029 2.12919 A19 2.15808 0.00001 0.00000 0.00117 0.00100 2.15908 A20 2.15378 -0.00021 0.00000 0.00163 0.00145 2.15523 A21 1.97130 0.00021 0.00000 -0.00257 -0.00274 1.96856 A22 2.15251 0.00015 0.00000 0.00295 0.00245 2.15496 A23 2.15637 0.00040 0.00000 0.00231 0.00182 2.15819 A24 1.97428 -0.00055 0.00000 -0.00487 -0.00537 1.96891 D1 0.00501 0.00001 0.00000 -0.00164 -0.00164 0.00336 D2 -3.13707 -0.00008 0.00000 -0.00389 -0.00389 -3.14096 D3 -3.13635 0.00002 0.00000 -0.00116 -0.00116 -3.13752 D4 0.00475 -0.00007 0.00000 -0.00340 -0.00340 0.00134 D5 0.01324 0.00002 0.00000 0.00372 0.00372 0.01696 D6 -3.13044 0.00003 0.00000 0.00522 0.00522 -3.12522 D7 -3.12857 0.00001 0.00000 0.00325 0.00326 -3.12532 D8 0.01094 0.00002 0.00000 0.00476 0.00476 0.01569 D9 -0.03813 0.00003 0.00000 -0.00032 -0.00032 -0.03845 D10 3.09929 -0.00003 0.00000 0.00146 0.00146 3.10075 D11 3.10392 0.00011 0.00000 0.00181 0.00182 3.10574 D12 -0.04184 0.00005 0.00000 0.00359 0.00359 -0.03824 D13 0.05225 -0.00004 0.00000 0.00040 0.00040 0.05265 D14 -3.08692 0.00004 0.00000 0.00260 0.00260 -3.08432 D15 -3.08506 0.00003 0.00000 -0.00142 -0.00142 -3.08648 D16 0.05895 0.00010 0.00000 0.00078 0.00079 0.05973 D17 0.01933 -0.00038 0.00000 -0.04288 -0.04287 -0.02354 D18 -3.13047 0.00007 0.00000 0.02006 0.02005 -3.11042 D19 -3.12666 -0.00045 0.00000 -0.04101 -0.04100 3.11552 D20 0.00673 0.00000 0.00000 0.02192 0.02191 0.02864 D21 -0.03712 0.00003 0.00000 0.00156 0.00156 -0.03556 D22 3.10710 0.00005 0.00000 -0.00082 -0.00082 3.10628 D23 3.10212 -0.00005 0.00000 -0.00058 -0.00058 3.10153 D24 -0.03685 -0.00002 0.00000 -0.00296 -0.00296 -0.03981 D25 0.01292 -0.00010 0.00000 -0.05013 -0.05013 -0.03721 D26 -3.12065 -0.00053 0.00000 -0.08721 -0.08721 3.07533 D27 -3.12619 -0.00002 0.00000 -0.04786 -0.04786 3.10914 D28 0.02344 -0.00045 0.00000 -0.08494 -0.08494 -0.06150 D29 0.00401 -0.00002 0.00000 -0.00360 -0.00360 0.00040 D30 -3.13540 -0.00003 0.00000 -0.00518 -0.00518 -3.14058 D31 -3.14035 -0.00005 0.00000 -0.00111 -0.00111 -3.14145 D32 0.00343 -0.00006 0.00000 -0.00268 -0.00268 0.00075 Item Value Threshold Converged? Maximum Force 0.005809 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.127377 0.001800 NO RMS Displacement 0.020280 0.001200 NO Predicted change in Energy=-1.000318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.385972 0.575628 -0.106907 2 6 0 -4.040801 0.561015 -0.127231 3 6 0 -3.241630 1.794625 -0.027128 4 6 0 -3.984705 3.080419 0.048402 5 6 0 -5.456118 3.004514 0.085473 6 6 0 -6.114962 1.833314 0.012721 7 1 0 -5.973644 -0.337961 -0.177319 8 1 0 -3.482498 -0.370994 -0.216727 9 1 0 -5.987911 3.952074 0.175231 10 1 0 -7.201929 1.780390 0.039415 11 6 0 -3.368763 4.274818 0.077533 12 6 0 -1.903230 1.728712 -0.004454 13 1 0 -1.352252 0.800914 -0.035117 14 1 0 -1.263131 2.592619 0.095365 15 1 0 -2.295404 4.395772 0.082202 16 1 0 -3.895866 5.217243 0.072633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345404 0.000000 3 C 2.467898 1.473258 0.000000 4 C 2.874308 2.526142 1.486988 0.000000 5 C 2.437503 2.831794 2.525959 1.473836 0.000000 6 C 1.458599 2.437309 2.873868 2.468711 1.345763 7 H 1.088560 2.132264 3.469061 3.961333 3.392497 8 H 2.128701 1.090116 2.187206 3.497822 3.921806 9 H 3.441267 3.921990 3.498227 2.188310 1.090289 10 H 2.184161 3.392253 3.960884 3.469969 2.132711 11 C 4.217482 3.779669 2.485654 1.344181 2.443519 12 C 3.670094 2.438811 1.340214 2.482428 3.776079 13 H 4.040644 2.700802 2.134777 3.483236 4.659626 14 H 4.594234 3.448538 2.136880 2.765343 4.213182 15 H 4.917404 4.218487 2.770065 2.141269 3.453363 16 H 4.878241 4.662769 3.486014 2.138807 2.707530 6 7 8 9 10 6 C 0.000000 7 H 2.184153 0.000000 8 H 3.441147 2.491678 0.000000 9 H 2.128778 4.304521 5.011950 0.000000 10 H 1.088582 2.458266 4.304443 2.491686 0.000000 11 C 3.675153 5.303592 4.656511 2.640765 4.573487 12 C 4.213066 4.568292 2.635889 4.654057 5.299133 13 H 4.873555 4.761777 2.438093 5.609223 5.931580 14 H 4.911582 5.554421 3.715642 4.917117 5.994345 15 H 4.600003 6.000419 4.921443 3.720232 5.560219 16 H 4.047091 5.936323 5.610971 2.447004 4.768974 11 12 13 14 15 11 C 0.000000 12 C 2.938906 0.000000 13 H 4.018335 1.079502 0.000000 14 H 2.695144 1.079827 1.798659 0.000000 15 H 1.080162 2.697131 3.718373 2.077768 0.000000 16 H 1.079827 4.018258 5.097602 3.717588 1.798995 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849314 -0.724792 -0.020573 2 6 0 -0.693851 -1.413897 -0.032849 3 6 0 0.618409 -0.745063 0.000662 4 6 0 0.622537 0.741918 -0.001577 5 6 0 -0.687094 1.417148 0.031931 6 6 0 -1.846037 0.733155 0.022898 7 1 0 -2.817447 -1.222023 -0.041654 8 1 0 -0.680660 -2.503435 -0.065811 9 1 0 -0.669552 2.506811 0.064404 10 1 0 -2.811930 1.234646 0.046780 11 6 0 1.754962 1.465199 -0.037651 12 6 0 1.743326 -1.472806 0.034216 13 1 0 1.753716 -2.551957 0.059710 14 1 0 2.732588 -1.043250 0.087781 15 1 0 2.743965 1.030904 -0.034194 16 1 0 1.771696 2.543131 -0.099359 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2201173 2.3574732 1.3617952 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7125075550 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000028 -0.000012 -0.001006 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.874926620461E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0035 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 -0.001608870 0.000034674 0.000036119 2 6 0.001176671 -0.000338038 -0.000322581 3 6 -0.003576119 0.000104702 0.000315877 4 6 -0.000262121 0.001249301 0.000043252 5 6 0.000727144 0.001279194 -0.000653000 6 6 -0.000498892 -0.001047364 -0.000112142 7 1 -0.000172490 -0.000046204 -0.000005628 8 1 0.000054475 -0.000019439 0.000062038 9 1 0.000179331 -0.000012994 -0.000041738 10 1 -0.000084919 -0.000099588 0.000063550 11 6 -0.000359690 -0.000375805 -0.001838034 12 6 0.004173884 -0.000481592 0.003795820 13 1 0.000140686 -0.000076199 -0.001457735 14 1 0.000332829 0.000303009 -0.001284118 15 1 -0.000090248 -0.000143413 -0.000444606 16 1 -0.000131670 -0.000330245 0.001842925 ------------------------------------------------------------------- Cartesian Forces: Max 0.004173884 RMS 0.001174651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004671470 RMS 0.000748032 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 9 8 10 12 11 14 13 DE= 1.30D-04 DEPred=-1.00D-04 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.56D-01 DXMaxT set to 9.16D-02 ITU= -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69968. Iteration 1 RMS(Cart)= 0.01415601 RMS(Int)= 0.00030362 Iteration 2 RMS(Cart)= 0.00031845 RMS(Int)= 0.00002256 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54245 0.00170 0.00322 0.00000 0.00322 2.54566 R2 2.75635 -0.00011 -0.00145 0.00000 -0.00145 2.75490 R3 2.05708 0.00013 0.00055 0.00000 0.00055 2.05763 R4 2.78405 0.00064 -0.00216 0.00000 -0.00216 2.78189 R5 2.06002 0.00004 0.00031 0.00000 0.00031 2.06033 R6 2.81000 0.00076 -0.00279 0.00000 -0.00279 2.80721 R7 2.53264 0.00467 -0.00028 0.00000 -0.00028 2.53236 R8 2.78515 -0.00027 -0.00114 0.00000 -0.00114 2.78400 R9 2.54013 -0.00103 0.00423 0.00000 0.00423 2.54436 R10 2.54312 0.00126 0.00245 0.00000 0.00245 2.54557 R11 2.06035 -0.00010 0.00030 0.00000 0.00030 2.06064 R12 2.05712 0.00009 0.00055 0.00000 0.00055 2.05768 R13 2.04121 -0.00011 -0.00037 0.00000 -0.00037 2.04084 R14 2.04058 -0.00023 -0.00003 0.00000 -0.00003 2.04055 R15 2.03996 0.00018 -0.00016 0.00000 -0.00016 2.03981 R16 2.04058 0.00032 -0.00082 0.00000 -0.00082 2.03976 A1 2.10634 -0.00012 -0.00038 0.00000 -0.00038 2.10596 A2 2.12901 0.00018 0.00029 0.00000 0.00029 2.12931 A3 2.04783 -0.00006 0.00008 0.00000 0.00008 2.04792 A4 2.13204 0.00001 -0.00051 0.00000 -0.00051 2.13153 A5 2.12068 0.00004 0.00049 0.00000 0.00049 2.12117 A6 2.03047 -0.00004 0.00002 0.00000 0.00002 2.03049 A7 2.04476 -0.00027 0.00109 0.00000 0.00109 2.04585 A8 2.09634 0.00007 0.00078 0.00000 0.00078 2.09713 A9 2.14208 0.00020 -0.00188 0.00000 -0.00188 2.14020 A10 2.04389 0.00031 0.00053 0.00000 0.00053 2.04442 A11 2.14178 0.00013 -0.00157 0.00000 -0.00157 2.14021 A12 2.09751 -0.00044 0.00104 0.00000 0.00104 2.09855 A13 2.13202 0.00010 -0.00031 0.00000 -0.00031 2.13171 A14 2.03115 -0.00021 0.00022 0.00000 0.00022 2.03137 A15 2.12001 0.00010 0.00008 0.00000 0.00008 2.12010 A16 2.10617 -0.00004 -0.00040 0.00000 -0.00040 2.10577 A17 2.04782 -0.00007 0.00020 0.00000 0.00020 2.04802 A18 2.12919 0.00011 0.00020 0.00000 0.00020 2.12939 A19 2.15908 -0.00003 -0.00070 0.00000 -0.00066 2.15842 A20 2.15523 -0.00020 -0.00102 0.00000 -0.00098 2.15425 A21 1.96856 0.00026 0.00192 0.00000 0.00196 1.97051 A22 2.15496 -0.00003 -0.00171 0.00000 -0.00161 2.15335 A23 2.15819 0.00021 -0.00127 0.00000 -0.00117 2.15702 A24 1.96891 -0.00008 0.00376 0.00000 0.00386 1.97277 D1 0.00336 0.00004 0.00115 0.00000 0.00115 0.00451 D2 -3.14096 -0.00002 0.00272 0.00000 0.00272 -3.13824 D3 -3.13752 0.00005 0.00081 0.00000 0.00081 -3.13670 D4 0.00134 -0.00001 0.00238 0.00000 0.00238 0.00373 D5 0.01696 0.00002 -0.00260 0.00000 -0.00260 0.01436 D6 -3.12522 0.00003 -0.00365 0.00000 -0.00365 -3.12887 D7 -3.12532 0.00002 -0.00228 0.00000 -0.00228 -3.12759 D8 0.01569 0.00003 -0.00333 0.00000 -0.00333 0.01237 D9 -0.03845 -0.00009 0.00022 0.00000 0.00022 -0.03823 D10 3.10075 0.00006 -0.00102 0.00000 -0.00102 3.09973 D11 3.10574 -0.00004 -0.00127 0.00000 -0.00127 3.10447 D12 -0.03824 0.00012 -0.00251 0.00000 -0.00251 -0.04076 D13 0.05265 0.00010 -0.00028 0.00000 -0.00028 0.05237 D14 -3.08432 0.00001 -0.00182 0.00000 -0.00182 -3.08614 D15 -3.08648 -0.00006 0.00099 0.00000 0.00099 -3.08549 D16 0.05973 -0.00015 -0.00055 0.00000 -0.00055 0.05918 D17 -0.02354 0.00116 0.02999 0.00000 0.02999 0.00645 D18 -3.11042 -0.00120 -0.01403 0.00000 -0.01403 -3.12445 D19 3.11552 0.00132 0.02869 0.00000 0.02869 -3.13898 D20 0.02864 -0.00104 -0.01533 0.00000 -0.01533 0.01331 D21 -0.03556 -0.00005 -0.00109 0.00000 -0.00109 -0.03665 D22 3.10628 -0.00004 0.00058 0.00000 0.00058 3.10686 D23 3.10153 0.00004 0.00041 0.00000 0.00041 3.10194 D24 -0.03981 0.00004 0.00207 0.00000 0.00207 -0.03774 D25 -0.03721 0.00042 0.03507 0.00000 0.03507 -0.00214 D26 3.07533 0.00162 0.06102 0.00000 0.06102 3.13635 D27 3.10914 0.00033 0.03349 0.00000 0.03349 -3.14056 D28 -0.06150 0.00152 0.05943 0.00000 0.05943 -0.00207 D29 0.00040 -0.00003 0.00252 0.00000 0.00252 0.00292 D30 -3.14058 -0.00003 0.00362 0.00000 0.00362 -3.13696 D31 -3.14145 -0.00003 0.00077 0.00000 0.00077 -3.14068 D32 0.00075 -0.00004 0.00187 0.00000 0.00187 0.00262 Item Value Threshold Converged? Maximum Force 0.004671 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.089127 0.001800 NO RMS Displacement 0.014180 0.001200 NO Predicted change in Energy=-2.941584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.387062 0.574778 -0.103947 2 6 0 -4.040133 0.560470 -0.120546 3 6 0 -3.242843 1.794128 -0.022903 4 6 0 -3.985015 3.079109 0.046055 5 6 0 -5.455981 3.004563 0.079325 6 6 0 -6.115892 1.832417 0.007493 7 1 0 -5.974694 -0.339375 -0.171805 8 1 0 -3.480796 -0.371446 -0.206468 9 1 0 -5.987541 3.952920 0.163781 10 1 0 -7.203319 1.780155 0.028012 11 6 0 -3.365853 4.274381 0.074468 12 6 0 -1.904584 1.730353 0.004994 13 1 0 -1.353005 0.803944 -0.046689 14 1 0 -1.267115 2.597157 0.090899 15 1 0 -2.292713 4.393455 0.051624 16 1 0 -3.892268 5.216095 0.119796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347108 0.000000 3 C 2.468007 1.472113 0.000000 4 C 2.874006 2.524745 1.485514 0.000000 5 C 2.437662 2.831637 2.524596 1.473230 0.000000 6 C 1.457830 2.437831 2.873465 2.469082 1.347059 7 H 1.088849 2.134215 3.469440 3.961353 3.393236 8 H 2.130657 1.090278 2.186328 3.496332 3.921794 9 H 3.441526 3.921985 3.496942 2.188040 1.090445 10 H 2.183835 3.393442 3.960828 3.470604 2.134244 11 C 4.219501 3.779659 2.485210 1.346419 2.445628 12 C 3.670814 2.438228 1.340068 2.479722 3.773799 13 H 4.040967 2.699147 2.133663 3.480295 4.657577 14 H 4.593686 3.447090 2.135722 2.760664 4.208648 15 H 4.917469 4.216029 2.768539 2.142760 3.454860 16 H 4.881219 4.664169 3.485968 2.140269 2.708821 6 7 8 9 10 6 C 0.000000 7 H 2.183751 0.000000 8 H 3.441878 2.494345 0.000000 9 H 2.130125 4.305413 5.012085 0.000000 10 H 1.088876 2.458018 4.305989 2.493483 0.000000 11 C 3.678367 5.305982 4.655733 2.642832 4.577059 12 C 4.212545 4.569554 2.635664 4.651404 5.299019 13 H 4.872965 4.762651 2.436097 5.607074 5.931674 14 H 4.909422 5.554596 3.715026 4.911805 5.992493 15 H 4.601908 6.000549 4.917565 3.722688 5.562729 16 H 4.050480 5.940099 5.612163 2.446981 4.772543 11 12 13 14 15 11 C 0.000000 12 C 2.934657 0.000000 13 H 4.013748 1.079419 0.000000 14 H 2.686644 1.079396 1.800533 0.000000 15 H 1.079968 2.691641 3.711780 2.068836 0.000000 16 H 1.079811 4.014282 5.093393 3.708248 1.799989 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851416 -0.722091 -0.018842 2 6 0 -0.695146 -1.413191 -0.029833 3 6 0 0.616393 -0.745384 0.002074 4 6 0 0.622779 0.740107 -0.002979 5 6 0 -0.684925 1.417813 0.029144 6 6 0 -1.846191 0.735210 0.020084 7 1 0 -2.820430 -1.218314 -0.037985 8 1 0 -0.682449 -2.502922 -0.061949 9 1 0 -0.665391 2.507675 0.058983 10 1 0 -2.811595 1.238464 0.039604 11 6 0 1.759380 1.461013 -0.038700 12 6 0 1.741408 -1.472581 0.038223 13 1 0 1.751022 -2.551956 0.039961 14 1 0 2.730132 -1.041393 0.078189 15 1 0 2.745968 1.022470 -0.064296 16 1 0 1.779048 2.540608 -0.047541 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2250052 2.3554990 1.3619184 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7175294640 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000003 -0.000310 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000008 0.000696 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873333744304E-01 A.U. after 8 cycles NFock= 7 Conv=0.95D-08 -V/T= 1.0035 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 0.000361083 -0.000382752 -0.000034137 2 6 -0.001047025 -0.000969660 -0.000392009 3 6 -0.003319457 0.000064515 -0.000189603 4 6 0.000662455 0.004219717 0.000380122 5 6 -0.000147471 0.000291289 -0.000026389 6 6 -0.000015727 0.000423094 -0.000009106 7 1 0.000048574 0.000079237 -0.000023734 8 1 -0.000154798 0.000022577 0.000139558 9 1 0.000182541 -0.000166442 -0.000085420 10 1 0.000116112 0.000002211 0.000074352 11 6 -0.001962340 -0.002557370 -0.000179262 12 6 0.004482572 -0.000669289 0.000729345 13 1 0.000327855 -0.000078163 -0.000095161 14 1 0.000618791 0.000254225 -0.000334565 15 1 -0.000130613 -0.000123542 -0.000087062 16 1 -0.000022552 -0.000409646 0.000133072 ------------------------------------------------------------------- Cartesian Forces: Max 0.004482572 RMS 0.001161429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005451599 RMS 0.000852305 Search for a local minimum. Step number 15 out of a maximum of 82 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 6 5 7 9 8 10 12 11 13 14 15 ITU= 0 -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01440 0.01467 0.01648 0.01730 0.01826 Eigenvalues --- 0.02151 0.02154 0.02155 0.02156 0.02172 Eigenvalues --- 0.02255 0.04149 0.04434 0.12019 0.15051 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16050 Eigenvalues --- 0.16181 0.21995 0.22041 0.24440 0.24931 Eigenvalues --- 0.26642 0.32913 0.33624 0.33717 0.33726 Eigenvalues --- 0.34190 0.37079 0.37119 0.37231 0.37551 Eigenvalues --- 0.41814 0.43499 0.44869 0.46153 0.47446 Eigenvalues --- 0.70700 0.82589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.89964657D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99992 0.00008 Iteration 1 RMS(Cart)= 0.00558824 RMS(Int)= 0.00002080 Iteration 2 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54566 -0.00030 0.00000 -0.00299 -0.00299 2.54267 R2 2.75490 0.00031 0.00000 0.00159 0.00159 2.75649 R3 2.05763 -0.00009 0.00000 -0.00061 -0.00061 2.05701 R4 2.78189 0.00131 0.00000 0.00345 0.00345 2.78534 R5 2.06033 -0.00011 0.00000 -0.00053 -0.00053 2.05979 R6 2.80721 0.00181 0.00000 0.00490 0.00490 2.81211 R7 2.53236 0.00545 0.00000 0.00848 0.00848 2.54084 R8 2.78400 -0.00026 0.00000 0.00115 0.00115 2.78516 R9 2.54436 -0.00372 0.00000 -0.00552 -0.00552 2.53884 R10 2.54557 -0.00022 0.00000 -0.00229 -0.00229 2.54328 R11 2.06064 -0.00024 0.00000 -0.00075 -0.00075 2.05989 R12 2.05768 -0.00011 0.00000 -0.00063 -0.00063 2.05705 R13 2.04084 -0.00014 0.00000 0.00024 0.00024 2.04108 R14 2.04055 -0.00034 0.00000 -0.00022 -0.00022 2.04032 R15 2.03981 0.00024 0.00000 0.00049 0.00049 2.04030 R16 2.03976 0.00054 0.00000 0.00136 0.00136 2.04112 A1 2.10596 0.00015 0.00000 0.00046 0.00046 2.10642 A2 2.12931 -0.00007 0.00000 -0.00019 -0.00019 2.12912 A3 2.04792 -0.00007 0.00000 -0.00027 -0.00027 2.04765 A4 2.13153 0.00008 0.00000 0.00079 0.00079 2.13232 A5 2.12117 -0.00016 0.00000 -0.00082 -0.00082 2.12035 A6 2.03049 0.00008 0.00000 0.00002 0.00002 2.03051 A7 2.04585 -0.00070 0.00000 -0.00196 -0.00196 2.04390 A8 2.09713 -0.00005 0.00000 -0.00080 -0.00080 2.09632 A9 2.14020 0.00075 0.00000 0.00276 0.00276 2.14296 A10 2.04442 0.00014 0.00000 -0.00036 -0.00036 2.04406 A11 2.14021 0.00062 0.00000 0.00252 0.00252 2.14272 A12 2.09855 -0.00076 0.00000 -0.00216 -0.00216 2.09639 A13 2.13171 0.00009 0.00000 0.00044 0.00043 2.13215 A14 2.03137 -0.00013 0.00000 -0.00076 -0.00076 2.03061 A15 2.12010 0.00003 0.00000 0.00033 0.00033 2.12042 A16 2.10577 0.00024 0.00000 0.00061 0.00061 2.10639 A17 2.04802 -0.00012 0.00000 -0.00045 -0.00045 2.04757 A18 2.12939 -0.00012 0.00000 -0.00017 -0.00017 2.12923 A19 2.15842 0.00000 0.00000 0.00078 0.00078 2.15920 A20 2.15425 -0.00022 0.00000 0.00023 0.00023 2.15448 A21 1.97051 0.00023 0.00000 -0.00102 -0.00102 1.96949 A22 2.15335 0.00008 0.00000 0.00139 0.00137 2.15472 A23 2.15702 0.00033 0.00000 0.00221 0.00219 2.15922 A24 1.97277 -0.00040 0.00000 -0.00350 -0.00352 1.96925 D1 0.00451 0.00002 0.00000 0.00016 0.00016 0.00467 D2 -3.13824 -0.00006 0.00000 -0.00357 -0.00357 3.14137 D3 -3.13670 0.00003 0.00000 0.00106 0.00106 -3.13564 D4 0.00373 -0.00005 0.00000 -0.00267 -0.00267 0.00106 D5 0.01436 0.00002 0.00000 0.00155 0.00155 0.01591 D6 -3.12887 0.00003 0.00000 0.00273 0.00273 -3.12614 D7 -3.12759 0.00001 0.00000 0.00068 0.00069 -3.12691 D8 0.01237 0.00002 0.00000 0.00187 0.00187 0.01423 D9 -0.03823 -0.00001 0.00000 -0.00087 -0.00087 -0.03910 D10 3.09973 -0.00001 0.00000 -0.00018 -0.00018 3.09955 D11 3.10447 0.00007 0.00000 0.00267 0.00267 3.10714 D12 -0.04076 0.00007 0.00000 0.00336 0.00337 -0.03739 D13 0.05237 0.00000 0.00000 0.00007 0.00007 0.05244 D14 -3.08614 0.00003 0.00000 0.00245 0.00245 -3.08369 D15 -3.08549 0.00000 0.00000 -0.00063 -0.00064 -3.08612 D16 0.05918 0.00003 0.00000 0.00175 0.00175 0.06094 D17 0.00645 0.00008 0.00000 -0.00185 -0.00186 0.00460 D18 -3.12445 -0.00032 0.00000 -0.01428 -0.01428 -3.13873 D19 -3.13898 0.00008 0.00000 -0.00113 -0.00114 -3.14011 D20 0.01331 -0.00032 0.00000 -0.01356 -0.01356 -0.00025 D21 -0.03665 0.00000 0.00000 0.00151 0.00151 -0.03514 D22 3.10686 0.00002 0.00000 0.00045 0.00045 3.10731 D23 3.10194 -0.00002 0.00000 -0.00081 -0.00081 3.10114 D24 -0.03774 0.00000 0.00000 -0.00186 -0.00186 -0.03960 D25 -0.00214 0.00006 0.00000 0.01038 0.01038 0.00824 D26 3.13635 0.00011 0.00000 0.00617 0.00617 -3.14067 D27 -3.14056 0.00009 0.00000 0.01283 0.01283 -3.12773 D28 -0.00207 0.00014 0.00000 0.00863 0.00862 0.00655 D29 0.00292 -0.00002 0.00000 -0.00235 -0.00235 0.00057 D30 -3.13696 -0.00003 0.00000 -0.00359 -0.00359 -3.14055 D31 -3.14068 -0.00004 0.00000 -0.00125 -0.00125 3.14126 D32 0.00262 -0.00005 0.00000 -0.00249 -0.00248 0.00014 Item Value Threshold Converged? Maximum Force 0.005452 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.019947 0.001800 NO RMS Displacement 0.005593 0.001200 NO Predicted change in Energy=-5.294871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.386894 0.575715 -0.105791 2 6 0 -4.041546 0.560263 -0.121090 3 6 0 -3.241298 1.793978 -0.020836 4 6 0 -3.985176 3.080972 0.048117 5 6 0 -5.456763 3.005500 0.078808 6 6 0 -6.115734 1.834239 0.006607 7 1 0 -5.974903 -0.337742 -0.174550 8 1 0 -3.483821 -0.372527 -0.204372 9 1 0 -5.988122 3.953561 0.162740 10 1 0 -7.202789 1.781734 0.028557 11 6 0 -3.370757 4.275414 0.076017 12 6 0 -1.898750 1.726619 0.008410 13 1 0 -1.348057 0.799323 -0.042238 14 1 0 -1.256559 2.591848 0.083330 15 1 0 -2.298218 4.398758 0.043575 16 1 0 -3.899429 5.215447 0.126808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345524 0.000000 3 C 2.468799 1.473941 0.000000 4 C 2.874859 2.527010 1.488107 0.000000 5 C 2.437789 2.832310 2.527054 1.473841 0.000000 6 C 1.458672 2.437535 2.874849 2.468875 1.345848 7 H 1.088525 2.132402 3.469936 3.961843 3.392628 8 H 2.128513 1.089996 2.187749 3.498823 3.922213 9 H 3.441428 3.922268 3.498934 2.187771 1.090049 10 H 2.184034 3.392320 3.961818 3.470077 2.132775 11 C 4.217302 3.780364 2.486697 1.343495 2.442153 12 C 3.674884 2.443099 1.344555 2.487775 3.781528 13 H 4.045522 2.705227 2.138728 3.488335 4.665119 14 H 4.600025 3.453299 2.141643 2.772333 4.220526 15 H 4.917102 4.219046 2.770997 2.140656 3.452364 16 H 4.877886 4.663945 3.487318 2.137646 2.703971 6 7 8 9 10 6 C 0.000000 7 H 2.184068 0.000000 8 H 3.441118 2.491503 0.000000 9 H 2.128893 4.304558 5.012118 0.000000 10 H 1.088543 2.457872 4.304162 2.492037 0.000000 11 C 3.674106 5.303355 4.657762 2.638506 4.572216 12 C 4.218358 4.572755 2.638965 4.658976 5.304363 13 H 4.878953 4.766354 2.441518 5.614396 5.937005 14 H 4.918479 5.559835 3.719003 4.924252 6.001410 15 H 4.599082 6.000002 4.922630 3.718574 5.559123 16 H 4.044629 5.936019 5.613186 2.440551 4.765734 11 12 13 14 15 11 C 0.000000 12 C 2.944101 0.000000 13 H 4.023494 1.079678 0.000000 14 H 2.702643 1.080113 1.799246 0.000000 15 H 1.080095 2.702062 3.723721 2.086038 0.000000 16 H 1.079693 4.023513 5.102963 3.724234 1.799385 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847680 -0.730157 -0.019990 2 6 0 -0.690159 -1.416064 -0.030610 3 6 0 0.620975 -0.743537 0.003087 4 6 0 0.620049 0.744562 -0.001789 5 6 0 -0.691799 1.415620 0.028904 6 6 0 -1.848672 0.727962 0.020139 7 1 0 -2.814417 -1.230083 -0.039465 8 1 0 -0.674239 -2.505539 -0.060280 9 1 0 -0.677243 2.505172 0.058447 10 1 0 -2.816128 1.226442 0.041912 11 6 0 1.748761 1.472319 -0.038671 12 6 0 1.751312 -1.470734 0.039822 13 1 0 1.764708 -2.550326 0.042411 14 1 0 2.741098 -1.039275 0.068286 15 1 0 2.738701 1.041842 -0.074901 16 1 0 1.760800 2.551941 -0.041763 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2146873 2.3558001 1.3601912 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6510079422 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000039 -0.000025 -0.002298 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872990832809E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0035 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 -0.001453673 0.000214358 0.000089629 2 6 0.001685271 0.000274806 0.000199175 3 6 0.001017144 0.000051876 -0.000164576 4 6 0.000124615 -0.000333458 -0.000081971 5 6 0.000755468 0.000876170 0.000387662 6 6 -0.000391064 -0.001011062 -0.000102157 7 1 -0.000158039 -0.000058116 -0.000077642 8 1 0.000118624 -0.000008162 -0.000014223 9 1 0.000055840 0.000060736 -0.000057287 10 1 -0.000107666 -0.000074804 -0.000043590 11 6 0.000118859 0.000068253 -0.000397097 12 6 -0.001191027 0.000196450 -0.000219587 13 1 -0.000256854 0.000038744 0.000059647 14 1 -0.000210942 -0.000026527 0.000115135 15 1 -0.000053357 -0.000113432 0.000248667 16 1 -0.000053198 -0.000155832 0.000058215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685271 RMS 0.000478536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667776 RMS 0.000324846 Search for a local minimum. Step number 16 out of a maximum of 82 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 6 5 7 9 8 10 12 11 13 14 15 16 DE= -3.43D-05 DEPred=-5.29D-05 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 1.5412D-01 9.8634D-02 Trust test= 6.48D-01 RLast= 3.29D-02 DXMaxT set to 9.86D-02 ITU= 1 0 -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01414 0.01463 0.01658 0.01703 0.01869 Eigenvalues --- 0.02149 0.02154 0.02155 0.02156 0.02172 Eigenvalues --- 0.02338 0.04425 0.04501 0.12134 0.14990 Eigenvalues --- 0.15999 0.16000 0.16004 0.16010 0.16032 Eigenvalues --- 0.16187 0.21995 0.22050 0.24441 0.24921 Eigenvalues --- 0.26392 0.33112 0.33714 0.33722 0.33767 Eigenvalues --- 0.34453 0.37059 0.37110 0.37228 0.37434 Eigenvalues --- 0.42068 0.44403 0.45866 0.46161 0.55378 Eigenvalues --- 0.75086 0.82965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.03467359D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74094 0.25913 -0.00008 Iteration 1 RMS(Cart)= 0.00158577 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54267 0.00150 0.00078 0.00191 0.00268 2.54535 R2 2.75649 -0.00022 -0.00041 -0.00024 -0.00065 2.75584 R3 2.05701 0.00014 0.00016 0.00019 0.00034 2.05736 R4 2.78534 -0.00037 -0.00089 0.00010 -0.00080 2.78455 R5 2.05979 0.00007 0.00014 -0.00003 0.00011 2.05990 R6 2.81211 -0.00059 -0.00127 0.00044 -0.00083 2.81129 R7 2.54084 -0.00167 -0.00220 0.00023 -0.00196 2.53888 R8 2.78516 -0.00019 -0.00030 -0.00034 -0.00064 2.78451 R9 2.53884 -0.00017 0.00143 -0.00129 0.00014 2.53898 R10 2.54328 0.00109 0.00059 0.00137 0.00196 2.54524 R11 2.05989 0.00002 0.00019 -0.00024 -0.00005 2.05985 R12 2.05705 0.00011 0.00016 0.00013 0.00029 2.05734 R13 2.04108 -0.00007 -0.00006 -0.00020 -0.00026 2.04082 R14 2.04032 -0.00011 0.00006 -0.00037 -0.00031 2.04001 R15 2.04030 -0.00017 -0.00013 -0.00018 -0.00030 2.03999 R16 2.04112 -0.00014 -0.00035 0.00002 -0.00033 2.04078 A1 2.10642 -0.00019 -0.00012 -0.00014 -0.00027 2.10616 A2 2.12912 0.00020 0.00005 0.00040 0.00044 2.12956 A3 2.04765 0.00000 0.00007 -0.00025 -0.00018 2.04747 A4 2.13232 -0.00010 -0.00020 -0.00010 -0.00031 2.13201 A5 2.12035 0.00015 0.00021 0.00013 0.00034 2.12069 A6 2.03051 -0.00005 0.00000 -0.00003 -0.00003 2.03048 A7 2.04390 0.00027 0.00051 0.00003 0.00054 2.04443 A8 2.09632 -0.00002 0.00021 -0.00019 0.00002 2.09634 A9 2.14296 -0.00025 -0.00072 0.00015 -0.00056 2.14240 A10 2.04406 0.00020 0.00009 0.00027 0.00036 2.04442 A11 2.14272 -0.00021 -0.00065 0.00040 -0.00025 2.14247 A12 2.09639 0.00001 0.00056 -0.00066 -0.00010 2.09628 A13 2.13215 -0.00001 -0.00011 0.00001 -0.00010 2.13205 A14 2.03061 -0.00008 0.00020 -0.00041 -0.00021 2.03040 A15 2.12042 0.00008 -0.00008 0.00040 0.00031 2.12073 A16 2.10639 -0.00017 -0.00016 -0.00003 -0.00019 2.10620 A17 2.04757 0.00001 0.00012 -0.00022 -0.00011 2.04746 A18 2.12923 0.00016 0.00004 0.00025 0.00030 2.12952 A19 2.15920 -0.00005 -0.00020 -0.00022 -0.00043 2.15877 A20 2.15448 -0.00010 -0.00006 -0.00101 -0.00107 2.15341 A21 1.96949 0.00015 0.00027 0.00126 0.00152 1.97101 A22 2.15472 -0.00016 -0.00036 -0.00112 -0.00147 2.15325 A23 2.15922 -0.00008 -0.00057 0.00003 -0.00054 2.15868 A24 1.96925 0.00024 0.00091 0.00109 0.00201 1.97126 D1 0.00467 -0.00005 -0.00004 -0.00089 -0.00093 0.00374 D2 3.14137 0.00000 0.00093 -0.00037 0.00055 -3.14126 D3 -3.13564 -0.00008 -0.00028 -0.00153 -0.00181 -3.13745 D4 0.00106 -0.00003 0.00069 -0.00101 -0.00032 0.00074 D5 0.01591 -0.00002 -0.00040 -0.00089 -0.00129 0.01462 D6 -3.12614 -0.00002 -0.00071 -0.00104 -0.00175 -3.12789 D7 -3.12691 0.00001 -0.00018 -0.00027 -0.00045 -3.12736 D8 0.01423 0.00001 -0.00048 -0.00043 -0.00091 0.01332 D9 -0.03910 0.00005 0.00023 0.00155 0.00178 -0.03732 D10 3.09955 0.00001 0.00005 -0.00050 -0.00045 3.09909 D11 3.10714 0.00000 -0.00069 0.00106 0.00037 3.10751 D12 -0.03739 -0.00005 -0.00087 -0.00100 -0.00187 -0.03926 D13 0.05244 0.00001 -0.00002 -0.00053 -0.00055 0.05189 D14 -3.08369 -0.00004 -0.00064 -0.00101 -0.00165 -3.08533 D15 -3.08612 0.00005 0.00016 0.00158 0.00175 -3.08438 D16 0.06094 0.00001 -0.00045 0.00110 0.00065 0.06158 D17 0.00460 -0.00003 0.00048 -0.00020 0.00029 0.00488 D18 -3.13873 0.00013 0.00370 -0.00055 0.00315 -3.13557 D19 -3.14011 -0.00008 0.00030 -0.00237 -0.00208 3.14100 D20 -0.00025 0.00008 0.00351 -0.00272 0.00079 0.00054 D21 -0.03514 -0.00006 -0.00039 -0.00117 -0.00156 -0.03670 D22 3.10731 0.00002 -0.00012 0.00150 0.00139 3.10870 D23 3.10114 -0.00001 0.00021 -0.00070 -0.00049 3.10065 D24 -0.03960 0.00006 0.00048 0.00197 0.00245 -0.03714 D25 0.00824 -0.00019 -0.00269 -0.00337 -0.00606 0.00218 D26 -3.14067 0.00008 -0.00159 0.00080 -0.00080 -3.14147 D27 -3.12773 -0.00024 -0.00332 -0.00387 -0.00719 -3.13492 D28 0.00655 0.00003 -0.00223 0.00030 -0.00193 0.00462 D29 0.00057 0.00006 0.00061 0.00191 0.00252 0.00309 D30 -3.14055 0.00007 0.00093 0.00208 0.00301 -3.13754 D31 3.14126 -0.00002 0.00032 -0.00089 -0.00057 3.14069 D32 0.00014 -0.00001 0.00064 -0.00073 -0.00009 0.00005 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.007675 0.001800 NO RMS Displacement 0.001586 0.001200 NO Predicted change in Energy=-8.568555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.387349 0.575456 -0.104954 2 6 0 -4.040583 0.560233 -0.120656 3 6 0 -3.241161 1.794150 -0.022528 4 6 0 -3.984813 3.080736 0.047049 5 6 0 -5.456040 3.005725 0.079728 6 6 0 -6.115887 1.833804 0.006902 7 1 0 -5.975720 -0.337980 -0.173793 8 1 0 -3.482361 -0.372316 -0.204056 9 1 0 -5.986824 3.954157 0.162762 10 1 0 -7.203127 1.781398 0.027534 11 6 0 -3.370064 4.275089 0.075042 12 6 0 -1.899620 1.727559 0.006952 13 1 0 -1.349900 0.799801 -0.042339 14 1 0 -1.258509 2.593249 0.083234 15 1 0 -2.297418 4.397492 0.047637 16 1 0 -3.899440 5.214550 0.125578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346943 0.000000 3 C 2.469440 1.473518 0.000000 4 C 2.875177 2.526691 1.487670 0.000000 5 C 2.438244 2.832684 2.526670 1.473500 0.000000 6 C 1.458328 2.438265 2.875150 2.469398 1.346885 7 H 1.088707 2.134095 3.470831 3.962335 3.393332 8 H 2.130040 1.090053 2.187396 3.498439 3.922639 9 H 3.441899 3.922614 3.498376 2.187306 1.090023 10 H 2.183781 3.393359 3.962303 3.470764 2.134014 11 C 4.217716 3.779953 2.486201 1.343570 2.441844 12 C 3.674795 2.441856 1.343516 2.486106 3.779832 13 H 4.044162 2.702463 2.136818 3.486175 4.662766 14 H 4.599372 3.451762 2.140246 2.769780 4.217750 15 H 4.917207 4.217998 2.770012 2.140362 3.451803 16 H 4.877317 4.662963 3.486317 2.136965 2.702594 6 7 8 9 10 6 C 0.000000 7 H 2.183791 0.000000 8 H 3.441936 2.493779 0.000000 9 H 2.129987 4.305326 5.012510 0.000000 10 H 1.088698 2.457402 4.305371 2.493704 0.000000 11 C 3.674786 5.303938 4.657132 2.637826 4.573087 12 C 4.217605 4.573151 2.638004 4.656958 5.303820 13 H 4.877112 4.765505 2.438729 5.611871 5.935376 14 H 4.916981 5.559698 3.717879 4.920910 6.000057 15 H 4.599441 6.000302 4.921230 3.717731 5.559707 16 H 4.044275 5.935583 5.612101 2.438677 4.765553 11 12 13 14 15 11 C 0.000000 12 C 2.942236 0.000000 13 H 4.021501 1.079517 0.000000 14 H 2.699503 1.079936 1.800161 0.000000 15 H 1.079956 2.699711 3.721460 2.082280 0.000000 16 H 1.079528 4.021500 5.100820 3.721226 1.800037 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848798 -0.728731 -0.019503 2 6 0 -0.690429 -1.415991 -0.030045 3 6 0 0.620503 -0.743911 0.001928 4 6 0 0.620644 0.743753 -0.002446 5 6 0 -0.690146 1.416063 0.029664 6 6 0 -1.848609 0.729062 0.019954 7 1 0 -2.816187 -1.227776 -0.039365 8 1 0 -0.674723 -2.505527 -0.059732 9 1 0 -0.674167 2.505596 0.058191 10 1 0 -2.815862 1.228344 0.040002 11 6 0 1.750129 1.470468 -0.038889 12 6 0 1.749827 -1.470728 0.039334 13 1 0 1.761415 -2.550175 0.043410 14 1 0 2.739238 -1.038962 0.069447 15 1 0 2.739526 1.038667 -0.069635 16 1 0 1.762035 2.549925 -0.042307 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164287 2.3556737 1.3604518 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6607019170 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000002 0.000351 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872910096833E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0035 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 0.000206546 0.000080901 0.000003525 2 6 -0.000208781 0.000047149 0.000001286 3 6 -0.000168480 0.000070696 0.000055693 4 6 0.000017121 -0.000110230 -0.000001978 5 6 -0.000028393 -0.000147425 -0.000047974 6 6 0.000138032 0.000075860 -0.000004817 7 1 0.000028005 0.000019911 -0.000021748 8 1 -0.000028349 0.000020405 0.000023677 9 1 -0.000009732 -0.000021243 0.000007369 10 1 0.000021277 0.000008602 0.000029266 11 6 0.000009118 -0.000037362 -0.000046121 12 6 0.000014714 0.000013719 -0.000039984 13 1 0.000012515 0.000010191 -0.000008525 14 1 0.000003083 -0.000003129 0.000018908 15 1 -0.000008876 -0.000014499 0.000014691 16 1 0.000002202 -0.000013545 0.000016731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208781 RMS 0.000065566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279326 RMS 0.000053575 Search for a local minimum. Step number 17 out of a maximum of 82 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 6 5 7 9 8 10 12 11 13 14 15 16 17 DE= -8.07D-06 DEPred=-8.57D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 1.6588D-01 4.1044D-02 Trust test= 9.42D-01 RLast= 1.37D-02 DXMaxT set to 9.86D-02 ITU= 1 1 0 -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01420 0.01470 0.01603 0.01696 0.01897 Eigenvalues --- 0.02144 0.02154 0.02155 0.02157 0.02180 Eigenvalues --- 0.02338 0.04376 0.04463 0.11930 0.15190 Eigenvalues --- 0.15998 0.16001 0.16004 0.16010 0.16025 Eigenvalues --- 0.16183 0.21995 0.22039 0.24441 0.24930 Eigenvalues --- 0.26628 0.33200 0.33711 0.33722 0.33768 Eigenvalues --- 0.34318 0.37013 0.37095 0.37230 0.37583 Eigenvalues --- 0.42110 0.44349 0.46151 0.46615 0.62556 Eigenvalues --- 0.75063 0.80564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-3.14735335D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86159 0.09728 0.04121 -0.00008 Iteration 1 RMS(Cart)= 0.00047159 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54535 -0.00028 -0.00025 -0.00017 -0.00042 2.54493 R2 2.75584 -0.00010 0.00002 -0.00025 -0.00023 2.75561 R3 2.05736 -0.00003 -0.00002 -0.00004 -0.00006 2.05729 R4 2.78455 -0.00009 -0.00003 -0.00023 -0.00026 2.78429 R5 2.05990 -0.00003 0.00001 -0.00007 -0.00006 2.05984 R6 2.81129 -0.00020 -0.00009 -0.00043 -0.00052 2.81077 R7 2.53888 0.00003 -0.00008 0.00017 0.00010 2.53897 R8 2.78451 -0.00008 0.00004 -0.00024 -0.00020 2.78431 R9 2.53898 -0.00006 0.00021 -0.00024 -0.00003 2.53895 R10 2.54524 -0.00021 -0.00018 -0.00012 -0.00030 2.54495 R11 2.05985 -0.00001 0.00004 -0.00004 0.00000 2.05984 R12 2.05734 -0.00002 -0.00001 -0.00003 -0.00005 2.05729 R13 2.04082 -0.00001 0.00003 -0.00004 -0.00001 2.04081 R14 2.04001 -0.00001 0.00005 -0.00010 -0.00004 2.03997 R15 2.03999 0.00000 0.00002 -0.00007 -0.00005 2.03994 R16 2.04078 0.00000 -0.00001 0.00001 0.00000 2.04079 A1 2.10616 0.00002 0.00002 0.00003 0.00005 2.10620 A2 2.12956 -0.00002 -0.00005 -0.00007 -0.00012 2.12944 A3 2.04747 0.00000 0.00004 0.00004 0.00008 2.04754 A4 2.13201 0.00000 0.00001 -0.00007 -0.00006 2.13195 A5 2.12069 -0.00001 -0.00001 -0.00005 -0.00006 2.12063 A6 2.03048 0.00001 0.00000 0.00012 0.00013 2.03060 A7 2.04443 0.00000 0.00001 0.00005 0.00006 2.04449 A8 2.09634 0.00004 0.00003 0.00007 0.00011 2.09645 A9 2.14240 -0.00004 -0.00004 -0.00012 -0.00016 2.14224 A10 2.04442 0.00000 -0.00004 0.00008 0.00004 2.04447 A11 2.14247 -0.00005 -0.00007 -0.00016 -0.00023 2.14224 A12 2.09628 0.00005 0.00010 0.00008 0.00019 2.09647 A13 2.13205 -0.00002 0.00000 -0.00009 -0.00009 2.13195 A14 2.03040 0.00003 0.00006 0.00014 0.00021 2.03060 A15 2.12073 -0.00001 -0.00006 -0.00005 -0.00011 2.12062 A16 2.10620 0.00001 0.00000 0.00000 0.00000 2.10620 A17 2.04746 0.00001 0.00003 0.00005 0.00008 2.04754 A18 2.12952 -0.00001 -0.00003 -0.00005 -0.00008 2.12944 A19 2.15877 -0.00001 0.00003 -0.00013 -0.00011 2.15866 A20 2.15341 0.00000 0.00014 -0.00009 0.00005 2.15346 A21 1.97101 0.00001 -0.00017 0.00023 0.00006 1.97107 A22 2.15325 0.00002 0.00015 0.00005 0.00019 2.15344 A23 2.15868 -0.00001 -0.00002 -0.00003 -0.00004 2.15864 A24 1.97126 -0.00001 -0.00013 -0.00002 -0.00015 1.97111 D1 0.00374 -0.00001 0.00012 -0.00060 -0.00048 0.00326 D2 -3.14126 -0.00001 0.00007 -0.00062 -0.00055 3.14137 D3 -3.13745 -0.00001 0.00021 -0.00074 -0.00053 -3.13798 D4 0.00074 -0.00001 0.00015 -0.00076 -0.00061 0.00013 D5 0.01462 0.00001 0.00011 0.00059 0.00070 0.01532 D6 -3.12789 0.00002 0.00013 0.00089 0.00102 -3.12687 D7 -3.12736 0.00001 0.00003 0.00072 0.00075 -3.12661 D8 0.01332 0.00002 0.00005 0.00102 0.00107 0.01439 D9 -0.03732 0.00000 -0.00021 0.00025 0.00004 -0.03728 D10 3.09909 0.00001 0.00007 0.00068 0.00075 3.09984 D11 3.10751 0.00000 -0.00016 0.00027 0.00011 3.10762 D12 -0.03926 0.00001 0.00012 0.00070 0.00082 -0.03844 D13 0.05189 0.00000 0.00007 0.00012 0.00019 0.05208 D14 -3.08533 0.00000 0.00013 0.00002 0.00014 -3.08519 D15 -3.08438 -0.00001 -0.00022 -0.00032 -0.00054 -3.08491 D16 0.06158 -0.00001 -0.00016 -0.00042 -0.00059 0.06100 D17 0.00488 0.00000 0.00004 0.00015 0.00019 0.00508 D18 -3.13557 0.00001 0.00015 0.00039 0.00054 -3.13503 D19 3.14100 0.00001 0.00034 0.00060 0.00094 -3.14125 D20 0.00054 0.00002 0.00045 0.00084 0.00129 0.00183 D21 -0.03670 0.00000 0.00015 -0.00012 0.00003 -0.03667 D22 3.10870 -0.00001 -0.00021 -0.00021 -0.00042 3.10827 D23 3.10065 0.00000 0.00010 -0.00003 0.00007 3.10072 D24 -0.03714 -0.00001 -0.00026 -0.00012 -0.00038 -0.03752 D25 0.00218 -0.00001 0.00041 -0.00096 -0.00054 0.00164 D26 -3.14147 0.00002 -0.00014 0.00042 0.00028 -3.14119 D27 -3.13492 -0.00001 0.00047 -0.00106 -0.00059 -3.13551 D28 0.00462 0.00001 -0.00008 0.00031 0.00023 0.00485 D29 0.00309 -0.00001 -0.00025 -0.00021 -0.00047 0.00263 D30 -3.13754 -0.00001 -0.00027 -0.00053 -0.00080 -3.13834 D31 3.14069 0.00000 0.00013 -0.00012 0.00001 3.14070 D32 0.00005 0.00000 0.00011 -0.00043 -0.00032 -0.00027 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001389 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-3.165587D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 -DE/DX = -0.0003 ! ! R2 R(1,6) 1.4583 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = -0.0002 ! ! R7 R(3,12) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.3436 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3469 -DE/DX = -0.0002 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,15) 1.08 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0795 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6738 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0149 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3112 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1552 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.5067 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3378 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1373 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1116 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.7504 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1368 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7545 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1081 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 122.1572 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3333 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.5091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6762 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.311 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0128 -DE/DX = 0.0 ! ! A19 A(4,11,15) 123.6884 -DE/DX = 0.0 ! ! A20 A(4,11,16) 123.3812 -DE/DX = 0.0 ! ! A21 A(15,11,16) 112.9303 -DE/DX = 0.0 ! ! A22 A(3,12,13) 123.3721 -DE/DX = 0.0 ! ! A23 A(3,12,14) 123.6833 -DE/DX = 0.0 ! ! A24 A(13,12,14) 112.9446 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2141 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.019 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.7626 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0422 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8377 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.2146 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.1845 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.7631 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -2.1384 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 177.5649 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.0472 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -2.2494 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 2.9731 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.7766 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -176.7218 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 3.5285 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 0.2798 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) -179.6551 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) -180.0341 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) 0.0309 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -2.1027 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.1151 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 177.6539 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -2.1282 -DE/DX = 0.0 ! ! D25 D(3,4,11,15) 0.125 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -179.9927 -DE/DX = 0.0 ! ! D27 D(5,4,11,15) -179.6175 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 0.2648 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.1772 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.768 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9481 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.387349 0.575456 -0.104954 2 6 0 -4.040583 0.560233 -0.120656 3 6 0 -3.241161 1.794150 -0.022528 4 6 0 -3.984813 3.080736 0.047049 5 6 0 -5.456040 3.005725 0.079728 6 6 0 -6.115887 1.833804 0.006902 7 1 0 -5.975720 -0.337980 -0.173793 8 1 0 -3.482361 -0.372316 -0.204056 9 1 0 -5.986824 3.954157 0.162762 10 1 0 -7.203127 1.781398 0.027534 11 6 0 -3.370064 4.275089 0.075042 12 6 0 -1.899620 1.727559 0.006952 13 1 0 -1.349900 0.799801 -0.042339 14 1 0 -1.258509 2.593249 0.083234 15 1 0 -2.297418 4.397492 0.047637 16 1 0 -3.899440 5.214550 0.125578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346943 0.000000 3 C 2.469440 1.473518 0.000000 4 C 2.875177 2.526691 1.487670 0.000000 5 C 2.438244 2.832684 2.526670 1.473500 0.000000 6 C 1.458328 2.438265 2.875150 2.469398 1.346885 7 H 1.088707 2.134095 3.470831 3.962335 3.393332 8 H 2.130040 1.090053 2.187396 3.498439 3.922639 9 H 3.441899 3.922614 3.498376 2.187306 1.090023 10 H 2.183781 3.393359 3.962303 3.470764 2.134014 11 C 4.217716 3.779953 2.486201 1.343570 2.441844 12 C 3.674795 2.441856 1.343516 2.486106 3.779832 13 H 4.044162 2.702463 2.136818 3.486175 4.662766 14 H 4.599372 3.451762 2.140246 2.769780 4.217750 15 H 4.917207 4.217998 2.770012 2.140362 3.451803 16 H 4.877317 4.662963 3.486317 2.136965 2.702594 6 7 8 9 10 6 C 0.000000 7 H 2.183791 0.000000 8 H 3.441936 2.493779 0.000000 9 H 2.129987 4.305326 5.012510 0.000000 10 H 1.088698 2.457402 4.305371 2.493704 0.000000 11 C 3.674786 5.303938 4.657132 2.637826 4.573087 12 C 4.217605 4.573151 2.638004 4.656958 5.303820 13 H 4.877112 4.765505 2.438729 5.611871 5.935376 14 H 4.916981 5.559698 3.717879 4.920910 6.000057 15 H 4.599441 6.000302 4.921230 3.717731 5.559707 16 H 4.044275 5.935583 5.612101 2.438677 4.765553 11 12 13 14 15 11 C 0.000000 12 C 2.942236 0.000000 13 H 4.021501 1.079517 0.000000 14 H 2.699503 1.079936 1.800161 0.000000 15 H 1.079956 2.699711 3.721460 2.082280 0.000000 16 H 1.079528 4.021500 5.100820 3.721226 1.800037 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848798 -0.728731 -0.019503 2 6 0 -0.690429 -1.415991 -0.030045 3 6 0 0.620503 -0.743911 0.001928 4 6 0 0.620644 0.743753 -0.002446 5 6 0 -0.690146 1.416063 0.029664 6 6 0 -1.848609 0.729062 0.019954 7 1 0 -2.816187 -1.227776 -0.039365 8 1 0 -0.674723 -2.505527 -0.059732 9 1 0 -0.674167 2.505596 0.058191 10 1 0 -2.815862 1.228344 0.040002 11 6 0 1.750129 1.470468 -0.038889 12 6 0 1.749827 -1.470728 0.039334 13 1 0 1.761415 -2.550175 0.043410 14 1 0 2.739238 -1.038962 0.069447 15 1 0 2.739526 1.038667 -0.069635 16 1 0 1.762035 2.549925 -0.042307 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164287 2.3556737 1.3604518 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08623 -1.00930 -0.98685 -0.89955 -0.83286 Alpha occ. eigenvalues -- -0.76405 -0.71661 -0.62556 -0.60212 -0.58940 Alpha occ. eigenvalues -- -0.52463 -0.52042 -0.50353 -0.48932 -0.48376 Alpha occ. eigenvalues -- -0.44511 -0.42336 -0.39628 -0.39483 -0.31574 Alpha virt. eigenvalues -- -0.02498 0.04200 0.04228 0.09820 0.14373 Alpha virt. eigenvalues -- 0.14647 0.15757 0.17103 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20139 0.21486 0.21791 0.22061 0.22225 Alpha virt. eigenvalues -- 0.22522 0.22714 0.23027 0.23123 0.24280 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08623 -1.00930 -0.98685 -0.89955 -0.83286 1 1 C 1S 0.33416 0.36964 0.17351 0.28921 0.28445 2 1PX 0.11558 0.02836 0.08433 0.07225 -0.19078 3 1PY 0.04669 0.06068 -0.11944 -0.18974 0.12396 4 1PZ 0.00183 0.00173 -0.00192 -0.00490 0.00276 5 2 C 1S 0.35008 0.13709 0.37798 0.28329 -0.21164 6 1PX 0.00351 -0.17980 0.03907 -0.19271 -0.15740 7 1PY 0.11785 0.05536 0.00095 0.01408 -0.01193 8 1PZ 0.00336 -0.00022 0.00197 -0.00249 -0.00048 9 3 C 1S 0.39208 -0.30091 0.30426 -0.14448 -0.16599 10 1PX -0.05114 -0.18265 -0.00278 -0.16520 0.24526 11 1PY 0.04421 -0.01626 -0.20407 0.09589 -0.06980 12 1PZ -0.00025 -0.00309 0.00116 -0.00692 0.00552 13 4 C 1S 0.39207 -0.30058 -0.30457 0.14457 -0.16598 14 1PX -0.05118 -0.18262 0.00256 0.16518 0.24529 15 1PY -0.04421 0.01651 -0.20407 0.09585 0.06977 16 1PZ 0.00033 0.00300 0.00108 -0.00684 -0.00543 17 5 C 1S 0.35015 0.13748 -0.37784 -0.28323 -0.21164 18 1PX 0.00347 -0.17978 -0.03928 0.19276 -0.15740 19 1PY -0.11785 -0.05534 0.00088 0.01402 0.01196 20 1PZ -0.00332 0.00027 0.00197 -0.00253 0.00059 21 6 C 1S 0.33421 0.36983 -0.17306 -0.28919 0.28444 22 1PX 0.11559 0.02843 -0.08434 -0.07226 -0.19082 23 1PY -0.04668 -0.06056 -0.11951 -0.18974 -0.12392 24 1PZ -0.00191 -0.00179 -0.00186 -0.00480 -0.00267 25 7 H 1S 0.09868 0.14317 0.06985 0.14220 0.19348 26 8 H 1S 0.10970 0.03180 0.17474 0.11662 -0.08739 27 9 H 1S 0.10974 0.03197 -0.17473 -0.11659 -0.08739 28 10 H 1S 0.09870 0.14324 -0.06967 -0.14221 0.19348 29 11 C 1S 0.18958 -0.33433 -0.30739 0.34874 0.29563 30 1PX -0.08809 0.06588 0.11073 -0.03679 0.10961 31 1PY -0.06203 0.08576 0.00862 -0.00939 0.00970 32 1PZ 0.00268 -0.00304 -0.00315 0.00045 -0.00240 33 12 C 1S 0.18963 -0.33470 0.30704 -0.34871 0.29557 34 1PX -0.08809 0.06599 -0.11067 0.03678 0.10960 35 1PY 0.06205 -0.08579 0.00854 -0.00938 -0.00970 36 1PZ -0.00274 0.00315 -0.00323 0.00052 0.00239 37 13 H 1S 0.06314 -0.11408 0.13964 -0.15513 0.14326 38 14 H 1S 0.06830 -0.14960 0.09089 -0.13850 0.19975 39 15 H 1S 0.06828 -0.14948 -0.09105 0.13851 0.19978 40 16 H 1S 0.06312 -0.11392 -0.13975 0.15513 0.14330 6 7 8 9 10 O O O O O Eigenvalues -- -0.76405 -0.71661 -0.62556 -0.60212 -0.58940 1 1 C 1S 0.09110 -0.23918 -0.02945 -0.02954 0.18593 2 1PX -0.10718 0.08582 0.35381 0.11269 -0.14391 3 1PY 0.20429 0.14437 0.13973 -0.30614 -0.08106 4 1PZ 0.00453 0.00479 0.00478 -0.00901 -0.00085 5 2 C 1S -0.27467 0.14265 -0.00865 0.07178 -0.17395 6 1PX 0.03768 0.28517 -0.06652 -0.28406 -0.02441 7 1PY 0.20846 -0.01821 0.28329 -0.09901 0.21966 8 1PZ 0.00417 0.00129 0.00620 -0.00834 0.01029 9 3 C 1S 0.22574 0.19677 -0.09979 -0.02547 0.21252 10 1PX 0.03482 -0.16357 -0.13660 0.17012 0.14819 11 1PY 0.30887 -0.11167 0.08486 0.25920 -0.08044 12 1PZ 0.00031 -0.00869 -0.00002 0.00042 0.01250 13 4 C 1S 0.22580 -0.19671 -0.09979 -0.02540 -0.21252 14 1PX 0.03474 0.16352 -0.13667 0.17012 -0.14816 15 1PY -0.30884 -0.11178 -0.08484 -0.25919 -0.08054 16 1PZ -0.00034 -0.00865 0.00006 -0.00058 0.01236 17 5 C 1S -0.27462 -0.14269 -0.00860 0.07168 0.17397 18 1PX 0.03769 -0.28516 -0.06654 -0.28405 0.02436 19 1PY -0.20848 -0.01822 -0.28331 0.09897 0.21973 20 1PZ -0.00407 0.00145 -0.00599 0.00826 0.00999 21 6 C 1S 0.09107 0.23916 -0.02947 -0.02946 -0.18594 22 1PX -0.10721 -0.08578 0.35382 0.11270 0.14388 23 1PY -0.20429 0.14435 -0.13984 0.30615 -0.08092 24 1PZ -0.00442 0.00480 -0.00486 0.00878 -0.00097 25 7 H 1S 0.04313 -0.19644 -0.26435 0.00991 0.20792 26 8 H 1S -0.25024 0.07868 -0.18680 0.09006 -0.24450 27 9 H 1S -0.25023 -0.07874 -0.18679 0.08993 0.24455 28 10 H 1S 0.04310 0.19641 -0.26440 0.01000 -0.20786 29 11 C 1S -0.17161 0.25614 0.08914 -0.03293 0.03303 30 1PX -0.05837 0.21595 0.25971 0.18592 0.26375 31 1PY -0.17954 0.06750 0.09479 -0.29024 0.24914 32 1PZ 0.00214 -0.00883 -0.00985 -0.00271 -0.00545 33 12 C 1S -0.17158 -0.25616 0.08918 -0.03291 -0.03308 34 1PX -0.05829 -0.21593 0.25968 0.18611 -0.26366 35 1PY 0.17955 0.06754 -0.09479 0.29022 0.24927 36 1PZ -0.00220 -0.00890 0.01000 0.00250 -0.00566 37 13 H 1S -0.18712 -0.16654 0.10433 -0.19924 -0.19287 38 14 H 1S -0.07725 -0.21251 0.18334 0.17987 -0.11051 39 15 H 1S -0.07731 0.21252 0.18333 0.17976 0.11055 40 16 H 1S -0.18713 0.16653 0.10435 -0.19924 0.19280 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52042 -0.50353 -0.48932 -0.48376 1 1 C 1S 0.02966 -0.05117 -0.06341 -0.00029 -0.01590 2 1PX 0.30959 -0.28005 0.13654 -0.00504 0.01284 3 1PY 0.02578 -0.07352 0.01558 -0.01205 -0.39498 4 1PZ 0.00914 -0.00493 0.02308 0.35545 -0.01236 5 2 C 1S 0.06609 0.02592 0.07048 -0.00381 -0.07016 6 1PX -0.03319 0.20799 -0.10477 -0.00612 -0.19887 7 1PY 0.45430 -0.05451 -0.10711 -0.01287 0.16532 8 1PZ 0.01718 -0.00417 0.01927 0.36345 0.00178 9 3 C 1S 0.04416 0.05553 0.00926 -0.00691 0.06541 10 1PX -0.17402 -0.31485 0.15034 -0.01152 0.01667 11 1PY 0.01939 0.23710 0.04267 -0.00025 0.17606 12 1PZ 0.00221 -0.00930 0.03789 0.40985 0.00147 13 4 C 1S -0.04420 0.05551 -0.00930 0.00757 0.06537 14 1PX 0.17415 -0.31485 -0.15035 0.01092 0.01648 15 1PY 0.01948 -0.23703 0.04282 -0.00243 -0.17602 16 1PZ 0.00211 0.00827 0.03804 0.40982 -0.00554 17 5 C 1S -0.06610 0.02587 -0.07045 0.00328 -0.07024 18 1PX 0.03319 0.20802 0.10486 0.00468 -0.19889 19 1PY 0.45426 0.05470 -0.10706 -0.01433 -0.16516 20 1PZ 0.01674 0.00330 0.01948 0.36346 -0.00528 21 6 C 1S -0.02963 -0.05117 0.06342 0.00002 -0.01588 22 1PX -0.30941 -0.28021 -0.13654 0.00470 0.01278 23 1PY 0.02579 0.07363 0.01542 -0.00752 0.39509 24 1PZ 0.00918 0.00441 0.02323 0.35561 0.00852 25 7 H 1S -0.19298 0.18418 -0.13420 0.00250 0.12238 26 8 H 1S -0.29586 0.06029 0.10542 0.00117 -0.16458 27 9 H 1S 0.29582 0.06042 -0.10535 -0.00284 -0.16459 28 10 H 1S 0.19286 0.18430 0.13415 -0.00076 0.12249 29 11 C 1S -0.02304 -0.02334 -0.03908 0.00539 0.02866 30 1PX -0.14696 0.33675 -0.17365 0.03035 -0.13783 31 1PY -0.02914 0.12044 0.45496 -0.03585 0.29348 32 1PZ 0.00930 -0.01163 0.02622 0.26316 -0.00086 33 12 C 1S 0.02306 -0.02327 0.03907 -0.00513 0.02873 34 1PX 0.14683 0.33689 0.17370 -0.03109 -0.13749 35 1PY -0.02907 -0.12042 0.45499 -0.03861 -0.29295 36 1PZ 0.00943 0.01130 0.02573 0.26324 -0.00149 37 13 H 1S 0.02562 0.08307 -0.30664 0.02662 0.23266 38 14 H 1S 0.09682 0.18698 0.24560 -0.02730 -0.18428 39 15 H 1S -0.09687 0.18684 -0.24560 0.02588 -0.18463 40 16 H 1S -0.02569 0.08311 0.30659 -0.02431 0.23299 16 17 18 19 20 O O O O O Eigenvalues -- -0.44511 -0.42336 -0.39628 -0.39483 -0.31574 1 1 C 1S 0.02577 -0.01987 0.00097 -0.00042 0.00024 2 1PX -0.29253 -0.06108 0.00058 -0.00086 -0.00098 3 1PY 0.00766 -0.28054 -0.01292 0.00506 -0.00978 4 1PZ 0.01480 0.00278 0.44317 0.26317 0.32265 5 2 C 1S 0.02330 0.02992 -0.00238 -0.00170 0.00067 6 1PX 0.34193 0.11517 -0.00727 -0.00967 -0.00236 7 1PY 0.04952 0.29000 -0.00726 -0.02692 -0.00779 8 1PZ 0.01841 0.02840 0.22337 0.42981 0.36656 9 3 C 1S 0.06386 -0.02319 -0.00019 0.00148 0.00120 10 1PX -0.29214 -0.12238 0.01458 -0.00400 0.00470 11 1PY -0.01295 -0.37133 -0.00092 0.01921 0.00171 12 1PZ 0.00100 0.01454 -0.36154 0.34785 -0.23226 13 4 C 1S -0.06386 -0.02318 0.00032 0.00158 0.00123 14 1PX 0.29210 -0.12244 -0.01429 -0.00387 0.00459 15 1PY -0.01287 0.37136 -0.00106 -0.01912 -0.00186 16 1PZ 0.00143 -0.01505 -0.35855 -0.35089 0.23230 17 5 C 1S -0.02329 0.02992 0.00237 -0.00182 0.00066 18 1PX -0.34186 0.11522 0.00723 -0.01008 -0.00245 19 1PY 0.04947 -0.29009 -0.00712 0.02638 0.00747 20 1PZ 0.01882 -0.02821 0.22703 -0.42790 -0.36654 21 6 C 1S -0.02578 -0.01986 -0.00085 -0.00035 0.00023 22 1PX 0.29251 -0.06111 -0.00025 -0.00072 -0.00118 23 1PY 0.00771 0.28054 -0.01293 -0.00521 0.00968 24 1PZ 0.01481 -0.00274 0.44539 -0.25935 -0.32265 25 7 H 1S 0.23259 0.14905 -0.00185 -0.00634 -0.00047 26 8 H 1S -0.02511 -0.24093 -0.00072 0.01292 -0.00169 27 9 H 1S 0.02501 -0.24096 0.00075 0.01278 -0.00167 28 10 H 1S -0.23253 0.14912 0.00177 -0.00646 -0.00040 29 11 C 1S 0.03708 0.02477 -0.00223 -0.00131 -0.00216 30 1PX -0.30410 0.02260 -0.01016 -0.00982 0.01657 31 1PY 0.06882 -0.20327 0.00387 0.00416 0.00376 32 1PZ 0.01837 -0.01482 -0.34725 -0.35387 0.45511 33 12 C 1S -0.03705 0.02478 0.00213 -0.00125 -0.00231 34 1PX 0.30410 0.02257 0.01025 -0.00948 0.01664 35 1PY 0.06881 0.20330 0.00336 -0.00362 -0.00420 36 1PZ 0.01805 0.01403 -0.35028 0.35095 -0.45505 37 13 H 1S -0.07507 -0.16761 -0.00260 0.00443 0.00121 38 14 H 1S 0.21076 0.11578 0.00116 -0.00234 0.00023 39 15 H 1S -0.21074 0.11581 -0.00127 -0.00258 0.00021 40 16 H 1S 0.07505 -0.16759 0.00278 0.00465 0.00117 21 22 23 24 25 V V V V V Eigenvalues -- -0.02498 0.04200 0.04228 0.09820 0.14373 1 1 C 1S 0.00057 0.00066 -0.00129 0.00244 0.08017 2 1PX -0.00139 0.00302 0.00155 0.00604 -0.02044 3 1PY -0.00982 0.00539 0.01343 0.00706 0.29155 4 1PZ 0.33209 -0.25977 -0.46145 -0.33406 0.00581 5 2 C 1S -0.00178 -0.00263 -0.00208 0.00223 0.06714 6 1PX 0.00127 -0.00740 -0.00432 0.00505 0.08118 7 1PY 0.00883 -0.01391 -0.00816 -0.00860 0.18292 8 1PZ -0.36694 0.42846 0.24321 0.34493 0.01047 9 3 C 1S 0.00140 -0.00019 0.00042 0.00116 0.11714 10 1PX 0.00692 0.00845 -0.01169 0.01924 0.11676 11 1PY 0.00079 -0.00536 0.00214 -0.00092 0.49741 12 1PZ -0.24628 -0.36991 0.35909 -0.44395 -0.00206 13 4 C 1S -0.00142 0.00030 0.00064 0.00089 -0.11702 14 1PX -0.00686 -0.00856 -0.01138 0.01915 -0.11705 15 1PY 0.00101 -0.00528 -0.00211 0.00071 0.49752 16 1PZ -0.24631 -0.37807 -0.35047 0.44398 -0.00185 17 5 C 1S 0.00175 0.00267 -0.00224 0.00226 -0.06728 18 1PX -0.00139 0.00753 -0.00461 0.00502 -0.08151 19 1PY 0.00849 -0.01336 0.00831 0.00816 0.18307 20 1PZ -0.36692 0.42273 -0.25301 -0.34500 0.01008 21 6 C 1S -0.00053 -0.00065 -0.00115 0.00257 -0.08018 22 1PX 0.00157 -0.00305 0.00186 0.00613 0.02038 23 1PY -0.00965 0.00499 -0.01349 -0.00729 0.29151 24 1PZ 0.33208 -0.24904 0.46731 0.33409 0.00598 25 7 H 1S 0.00010 -0.00200 0.00068 0.00191 0.07596 26 8 H 1S -0.00054 -0.00195 0.00286 -0.00337 0.19862 27 9 H 1S 0.00053 0.00187 0.00289 -0.00314 -0.19863 28 10 H 1S -0.00006 0.00197 0.00058 0.00194 -0.07611 29 11 C 1S -0.00144 0.00001 0.00062 -0.00487 -0.01459 30 1PX 0.01670 0.01140 0.00837 -0.00248 0.01426 31 1PY 0.00192 0.00112 0.00004 0.00249 0.10413 32 1PZ 0.44036 0.34073 0.30654 -0.26771 0.00147 33 12 C 1S 0.00159 0.00001 0.00056 -0.00492 0.01465 34 1PX -0.01680 -0.01114 0.00863 -0.00234 -0.01440 35 1PY 0.00232 0.00135 -0.00031 -0.00235 0.10415 36 1PZ 0.44033 0.33361 -0.31432 0.26772 0.00133 37 13 H 1S 0.00042 -0.00143 -0.00047 0.00111 0.15365 38 14 H 1S -0.00042 0.00168 0.00051 -0.00061 -0.09178 39 15 H 1S 0.00034 -0.00172 0.00044 -0.00055 0.09192 40 16 H 1S -0.00044 0.00143 -0.00043 0.00109 -0.15370 26 27 28 29 30 V V V V V Eigenvalues -- 0.14647 0.15757 0.17103 0.19248 0.20046 1 1 C 1S -0.00999 0.18154 0.15378 0.17706 -0.34075 2 1PX 0.12779 0.03523 -0.12002 0.35766 -0.15486 3 1PY -0.01608 0.36601 0.37416 -0.11175 0.03273 4 1PZ 0.00372 0.01042 0.01011 0.00168 -0.00003 5 2 C 1S 0.17201 0.11847 -0.15501 -0.27744 0.21054 6 1PX 0.39290 0.16421 -0.36020 0.15804 -0.21206 7 1PY 0.15135 0.12362 -0.02843 -0.28498 0.10604 8 1PZ 0.00307 0.00373 -0.00520 -0.00948 0.00198 9 3 C 1S -0.15699 -0.38175 0.19684 0.19091 -0.22447 10 1PX 0.40127 0.17091 -0.25981 0.01455 -0.23155 11 1PY 0.11737 -0.27434 -0.14132 -0.12298 0.07130 12 1PZ 0.02118 0.00304 -0.00407 0.00586 -0.00664 13 4 C 1S -0.15688 0.38188 -0.19688 0.19080 0.22555 14 1PX 0.40105 -0.17109 0.25983 0.01457 0.23253 15 1PY -0.11706 -0.27421 -0.14138 0.12300 0.07200 16 1PZ -0.02109 0.00329 -0.00408 -0.00570 -0.00637 17 5 C 1S 0.17184 -0.11853 0.15500 -0.27722 -0.20985 18 1PX 0.39267 -0.16438 0.36023 0.15792 0.21187 19 1PY -0.15120 0.12376 -0.02857 0.28486 0.10666 20 1PZ -0.00318 0.00362 -0.00544 0.00918 0.00185 21 6 C 1S -0.01012 -0.18152 -0.15380 0.17675 0.34135 22 1PX 0.12780 -0.03521 0.12014 0.35755 0.15396 23 1PY 0.01643 0.36601 0.37412 0.11163 0.03300 24 1PZ -0.00376 0.01047 0.01004 -0.00185 -0.00016 25 7 H 1S 0.16755 0.07641 -0.07817 0.13033 0.15765 26 8 H 1S 0.00588 0.03597 0.13250 -0.06818 -0.06710 27 9 H 1S 0.00572 -0.03602 -0.13244 -0.06828 0.06592 28 10 H 1S 0.16745 -0.07653 0.07823 0.13049 -0.15902 29 11 C 1S -0.05382 -0.06422 0.03833 -0.12404 -0.16864 30 1PX 0.15155 0.03536 0.01827 0.07710 0.26140 31 1PY 0.01322 -0.01892 -0.05303 0.17274 0.14120 32 1PZ -0.00003 0.00014 -0.00193 -0.00092 -0.00895 33 12 C 1S -0.05375 0.06420 -0.03832 -0.12407 0.16791 34 1PX 0.15149 -0.03539 -0.01826 0.07717 -0.26015 35 1PY -0.01315 -0.01894 -0.05300 -0.17275 0.14040 36 1PZ 0.00000 0.00033 -0.00185 0.00110 -0.00904 37 13 H 1S 0.05635 -0.11012 -0.04011 -0.09020 0.00849 38 14 H 1S -0.13980 -0.01130 0.10524 0.11148 0.05370 39 15 H 1S -0.13970 0.01136 -0.10528 0.11154 -0.05387 40 16 H 1S 0.05627 0.11010 0.04013 -0.09022 -0.00872 31 32 33 34 35 V V V V V Eigenvalues -- 0.20139 0.21486 0.21791 0.22061 0.22225 1 1 C 1S -0.12961 -0.30556 -0.08745 -0.07420 0.08888 2 1PX 0.24401 0.04433 -0.07005 -0.02761 -0.25983 3 1PY 0.06900 0.11281 0.03308 0.07104 0.10021 4 1PZ 0.00317 0.00348 0.00080 0.00151 0.00152 5 2 C 1S -0.17971 0.12869 -0.10068 0.24207 0.24788 6 1PX 0.04015 -0.18365 -0.09803 0.03077 -0.07281 7 1PY 0.10643 0.07661 0.31563 -0.10374 -0.15721 8 1PZ 0.00553 0.00017 0.00688 -0.00228 -0.00501 9 3 C 1S -0.19169 0.19778 0.12597 -0.12043 0.00979 10 1PX -0.19770 0.23396 0.15701 0.05956 0.04653 11 1PY 0.12624 -0.12623 -0.10132 0.13636 -0.04877 12 1PZ -0.01110 0.00490 0.00403 0.00206 0.00105 13 4 C 1S -0.19058 -0.19759 0.12621 -0.12040 -0.00898 14 1PX -0.19676 -0.23378 0.15727 0.05944 -0.04699 15 1PY -0.12599 -0.12611 0.10128 -0.13671 -0.04787 16 1PZ 0.01085 0.00467 -0.00399 -0.00212 0.00095 17 5 C 1S -0.18071 -0.12863 -0.10041 0.24060 -0.24948 18 1PX 0.04108 0.18353 -0.09827 0.03116 0.07253 19 1PY -0.10589 0.07649 -0.31545 0.10252 -0.15786 20 1PZ -0.00530 0.00014 -0.00656 0.00209 -0.00485 21 6 C 1S -0.12797 0.30536 -0.08773 -0.07503 -0.08845 22 1PX 0.24465 -0.04425 -0.06991 -0.02605 0.26010 23 1PY -0.06888 0.11267 -0.03334 -0.07036 0.10056 24 1PZ -0.00330 0.00337 -0.00079 -0.00144 0.00137 25 7 H 1S 0.33601 0.30893 0.01563 0.06103 -0.21738 26 8 H 1S 0.24063 -0.02327 0.35907 -0.26303 -0.30959 27 9 H 1S 0.24092 0.02331 0.35875 -0.26093 0.31129 28 10 H 1S 0.33518 -0.30869 0.01607 0.06254 0.21710 29 11 C 1S 0.10834 0.09446 -0.07947 -0.02182 0.01504 30 1PX -0.25930 -0.27770 0.04328 -0.30719 -0.18172 31 1PY -0.15061 -0.15888 0.31011 0.23498 0.19419 32 1PZ 0.00643 0.01024 -0.00256 0.00911 0.00561 33 12 C 1S 0.10905 -0.09436 -0.07929 -0.02195 -0.01471 34 1PX -0.26045 0.27777 0.04314 -0.30615 0.18388 35 1PY 0.15129 -0.15953 -0.30984 -0.23343 0.19568 36 1PZ -0.00661 0.01039 0.00288 -0.00891 0.00549 37 13 H 1S 0.05297 -0.06994 -0.24753 -0.20170 0.21154 38 14 H 1S 0.08069 -0.11793 0.14645 0.34457 -0.24239 39 15 H 1S 0.08042 0.11804 0.14661 0.34612 0.23993 40 16 H 1S 0.05289 0.06927 -0.24765 -0.20331 -0.21036 36 37 38 39 40 V V V V V Eigenvalues -- 0.22522 0.22714 0.23027 0.23123 0.24280 1 1 C 1S -0.24836 0.05328 0.06203 0.18558 -0.04204 2 1PX 0.08804 0.35040 -0.11637 -0.01863 -0.11748 3 1PY 0.19791 0.18103 0.07311 -0.14292 -0.00908 4 1PZ 0.00589 0.00668 0.00129 -0.00459 -0.00064 5 2 C 1S 0.11237 -0.02096 0.19942 -0.08161 0.10515 6 1PX -0.19697 0.04985 0.01999 0.17266 -0.01012 7 1PY -0.09181 -0.33528 -0.13823 -0.00935 0.08501 8 1PZ -0.00377 -0.00857 -0.00289 0.00270 0.00151 9 3 C 1S 0.09773 0.03279 0.08510 -0.14579 0.00829 10 1PX -0.03185 -0.10817 0.09643 -0.10403 0.20786 11 1PY -0.05865 0.05350 0.23290 0.14354 -0.06768 12 1PZ -0.00184 -0.00141 0.00194 -0.00487 0.00443 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20 16 1PZ 0.95138 17 5 C 1S 0.00000 1.11385 18 1PX 0.00000 0.00000 0.97899 19 1PY 0.00000 0.00000 0.00000 1.07023 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00637 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10719 22 1PX 0.00000 1.04549 23 1PY 0.00000 0.00000 0.99083 24 1PZ 0.00000 0.00000 0.00000 0.99463 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84925 27 9 H 1S 0.00000 0.84925 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12371 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07575 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11882 32 1PZ 0.00000 1.04780 33 12 C 1S 0.00000 0.00000 1.12371 34 1PX 0.00000 0.00000 0.00000 1.07578 35 1PY 0.00000 0.00000 0.00000 0.00000 1.11880 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.04778 37 13 H 1S 0.00000 0.84359 38 14 H 1S 0.00000 0.00000 0.84176 39 15 H 1S 0.00000 0.00000 0.00000 0.84177 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.10720 2 1PX 1.04550 3 1PY 0.99081 4 1PZ 0.99464 5 2 C 1S 1.11387 6 1PX 0.97898 7 1PY 1.07021 8 1PZ 1.00637 9 3 C 1S 1.08958 10 1PX 0.94792 11 1PY 0.94899 12 1PZ 0.95139 13 4 C 1S 1.08959 14 1PX 0.94791 15 1PY 0.94898 16 1PZ 0.95138 17 5 C 1S 1.11385 18 1PX 0.97899 19 1PY 1.07023 20 1PZ 1.00637 21 6 C 1S 1.10719 22 1PX 1.04549 23 1PY 0.99083 24 1PZ 0.99463 25 7 H 1S 0.85387 26 8 H 1S 0.84925 27 9 H 1S 0.84925 28 10 H 1S 0.85387 29 11 C 1S 1.12371 30 1PX 1.07575 31 1PY 1.11882 32 1PZ 1.04780 33 12 C 1S 1.12371 34 1PX 1.07578 35 1PY 1.11880 36 1PZ 1.04778 37 13 H 1S 0.84359 38 14 H 1S 0.84176 39 15 H 1S 0.84177 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937884 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937864 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169437 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.853869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849253 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849254 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853871 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366084 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366067 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.843586 0.000000 0.000000 0.000000 14 H 0.000000 0.841759 0.000000 0.000000 15 H 0.000000 0.000000 0.841768 0.000000 16 H 0.000000 0.000000 0.000000 0.843587 Mulliken charges: 1 1 C -0.138147 2 C -0.169426 3 C 0.062116 4 C 0.062136 5 C -0.169437 6 C -0.138146 7 H 0.146131 8 H 0.150747 9 H 0.150746 10 H 0.146129 11 C -0.366084 12 C -0.366067 13 H 0.156414 14 H 0.158241 15 H 0.158232 16 H 0.156413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007984 2 C -0.018679 3 C 0.062116 4 C 0.062136 5 C -0.018690 6 C 0.007983 11 C -0.051439 12 C -0.051411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2475 Y= 0.0001 Z= -0.0011 Tot= 0.2475 N-N= 1.866607019170D+02 E-N=-3.231201896745D+02 KE=-2.480758271575D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086226 -1.081239 2 O -1.009295 -1.000017 3 O -0.986848 -0.982654 4 O -0.899554 -0.888618 5 O -0.832855 -0.832141 6 O -0.764052 -0.752273 7 O -0.716614 -0.712507 8 O -0.625562 -0.604252 9 O -0.602122 -0.556504 10 O -0.589403 -0.589871 11 O -0.524629 -0.505952 12 O -0.520424 -0.476422 13 O -0.503535 -0.506319 14 O -0.489324 -0.472739 15 O -0.483763 -0.467983 16 O -0.445106 -0.422638 17 O -0.423363 -0.419273 18 O -0.396282 -0.399832 19 O -0.394831 -0.394936 20 O -0.315738 -0.337623 21 V -0.024983 -0.290997 22 V 0.042004 -0.252209 23 V 0.042279 -0.247904 24 V 0.098202 -0.215719 25 V 0.143727 -0.196700 26 V 0.146474 -0.192311 27 V 0.157571 -0.207718 28 V 0.171033 -0.177294 29 V 0.192482 -0.180345 30 V 0.200459 -0.188939 31 V 0.201390 -0.206585 32 V 0.214859 -0.188719 33 V 0.217913 -0.200731 34 V 0.220613 -0.217561 35 V 0.222250 -0.214224 36 V 0.225219 -0.215432 37 V 0.227145 -0.182225 38 V 0.230275 -0.198181 39 V 0.231231 -0.221662 40 V 0.242803 -0.220060 Total kinetic energy from orbitals=-2.480758271575D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RPM6|ZDO|C8H8|JD2615|22-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-5.3873492445,0.5754555281,-0.104954 1006|C,-4.0405834814,0.5602331233,-0.1206555583|C,-3.2411607499,1.7941 495536,-0.0225277316|C,-3.984812789,3.0807355582,0.0470487578|C,-5.456 0398786,3.0057248221,0.0797276008|C,-6.1158866355,1.8338041959,0.00690 19842|H,-5.9757196406,-0.3379796758,-0.1737929772|H,-3.4823608738,-0.3 72315666,-0.2040557924|H,-5.9868244746,3.9541571488,0.1627620265|H,-7. 2031271439,1.7813982115,0.0275335169|C,-3.3700641851,4.2750889029,0.07 50415557|C,-1.8996198571,1.7275589239,0.0069523646|H,-1.3498997603,0.7 998010042,-0.0423388126|H,-1.2585093111,2.5932494697,0.0832335077|H,-2 .2974175278,4.3974920146,0.0476368433|H,-3.8994398468,5.214550175,0.12 5578005||Version=EM64W-G09RevD.01|State=1-A|HF=0.087291|RMSD=7.088e-00 9|RMSF=6.557e-005|Dipole=-0.0843454,-0.0485841,-0.0028489|PG=C01 [X(C8 H8)]||@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 14:33:38 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.3873492445,0.5754555281,-0.1049541006 C,0,-4.0405834814,0.5602331233,-0.1206555583 C,0,-3.2411607499,1.7941495536,-0.0225277316 C,0,-3.984812789,3.0807355582,0.0470487578 C,0,-5.4560398786,3.0057248221,0.0797276008 C,0,-6.1158866355,1.8338041959,0.0069019842 H,0,-5.9757196406,-0.3379796758,-0.1737929772 H,0,-3.4823608738,-0.372315666,-0.2040557924 H,0,-5.9868244746,3.9541571488,0.1627620265 H,0,-7.2031271439,1.7813982115,0.0275335169 C,0,-3.3700641851,4.2750889029,0.0750415557 C,0,-1.8996198571,1.7275589239,0.0069523646 H,0,-1.3498997603,0.7998010042,-0.0423388126 H,0,-1.2585093111,2.5932494697,0.0832335077 H,0,-2.2974175278,4.3974920146,0.0476368433 H,0,-3.8994398468,5.214550175,0.125578005 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4877 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3469 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6738 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0149 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3112 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1552 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5067 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3378 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1373 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1116 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 122.7504 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1368 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7545 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1081 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1572 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3333 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5091 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6762 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.311 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0128 calculate D2E/DX2 analytically ! ! A19 A(4,11,15) 123.6884 calculate D2E/DX2 analytically ! ! A20 A(4,11,16) 123.3812 calculate D2E/DX2 analytically ! ! A21 A(15,11,16) 112.9303 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 123.3721 calculate D2E/DX2 analytically ! ! A23 A(3,12,14) 123.6833 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 112.9446 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2141 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.981 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.7626 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0422 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8377 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.2146 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.1845 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.7631 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.1384 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 177.5649 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.0472 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -2.2494 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 2.9731 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.7766 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -176.7218 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 3.5285 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 0.2798 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) -179.6551 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,13) 179.9659 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,14) 0.0309 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.1027 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.1151 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 177.6539 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) -2.1282 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,15) 0.125 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -179.9927 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,15) -179.6175 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) 0.2648 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.1772 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.768 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9481 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.003 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 -5.387349 0.575456 -0.104954 2 6 0 -4.040583 0.560233 -0.120656 3 6 0 -3.241161 1.794150 -0.022528 4 6 0 -3.984813 3.080736 0.047049 5 6 0 -5.456040 3.005725 0.079728 6 6 0 -6.115887 1.833804 0.006902 7 1 0 -5.975720 -0.337980 -0.173793 8 1 0 -3.482361 -0.372316 -0.204056 9 1 0 -5.986824 3.954157 0.162762 10 1 0 -7.203127 1.781398 0.027534 11 6 0 -3.370064 4.275089 0.075042 12 6 0 -1.899620 1.727559 0.006952 13 1 0 -1.349900 0.799801 -0.042339 14 1 0 -1.258509 2.593249 0.083234 15 1 0 -2.297418 4.397492 0.047637 16 1 0 -3.899440 5.214550 0.125578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346943 0.000000 3 C 2.469440 1.473518 0.000000 4 C 2.875177 2.526691 1.487670 0.000000 5 C 2.438244 2.832684 2.526670 1.473500 0.000000 6 C 1.458328 2.438265 2.875150 2.469398 1.346885 7 H 1.088707 2.134095 3.470831 3.962335 3.393332 8 H 2.130040 1.090053 2.187396 3.498439 3.922639 9 H 3.441899 3.922614 3.498376 2.187306 1.090023 10 H 2.183781 3.393359 3.962303 3.470764 2.134014 11 C 4.217716 3.779953 2.486201 1.343570 2.441844 12 C 3.674795 2.441856 1.343516 2.486106 3.779832 13 H 4.044162 2.702463 2.136818 3.486175 4.662766 14 H 4.599372 3.451762 2.140246 2.769780 4.217750 15 H 4.917207 4.217998 2.770012 2.140362 3.451803 16 H 4.877317 4.662963 3.486317 2.136965 2.702594 6 7 8 9 10 6 C 0.000000 7 H 2.183791 0.000000 8 H 3.441936 2.493779 0.000000 9 H 2.129987 4.305326 5.012510 0.000000 10 H 1.088698 2.457402 4.305371 2.493704 0.000000 11 C 3.674786 5.303938 4.657132 2.637826 4.573087 12 C 4.217605 4.573151 2.638004 4.656958 5.303820 13 H 4.877112 4.765505 2.438729 5.611871 5.935376 14 H 4.916981 5.559698 3.717879 4.920910 6.000057 15 H 4.599441 6.000302 4.921230 3.717731 5.559707 16 H 4.044275 5.935583 5.612101 2.438677 4.765553 11 12 13 14 15 11 C 0.000000 12 C 2.942236 0.000000 13 H 4.021501 1.079517 0.000000 14 H 2.699503 1.079936 1.800161 0.000000 15 H 1.079956 2.699711 3.721460 2.082280 0.000000 16 H 1.079528 4.021500 5.100820 3.721226 1.800037 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848798 -0.728731 -0.019503 2 6 0 -0.690429 -1.415991 -0.030045 3 6 0 0.620503 -0.743911 0.001928 4 6 0 0.620644 0.743753 -0.002446 5 6 0 -0.690146 1.416063 0.029664 6 6 0 -1.848609 0.729062 0.019954 7 1 0 -2.816187 -1.227776 -0.039365 8 1 0 -0.674723 -2.505527 -0.059732 9 1 0 -0.674167 2.505596 0.058191 10 1 0 -2.815862 1.228344 0.040002 11 6 0 1.750129 1.470468 -0.038889 12 6 0 1.749827 -1.470728 0.039334 13 1 0 1.761415 -2.550175 0.043410 14 1 0 2.739238 -1.038962 0.069447 15 1 0 2.739526 1.038667 -0.069635 16 1 0 1.762035 2.549925 -0.042307 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164287 2.3556737 1.3604518 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.493721287504 -1.377102729007 -0.036855284888 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.304721180699 -2.675836141258 -0.056777459356 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 1.172580247313 -1.405788411008 0.003643732084 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 1.172846838458 1.405488785481 -0.004621676688 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 -1.304187657384 2.675971884291 0.056057089379 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 -3.493364088611 1.377728458045 0.037707713146 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 -5.321822796164 -2.320159683934 -0.074388297299 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 -1.275041619713 -4.734759614506 -0.112877709154 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 -1.273991852557 4.734890539957 0.109964798333 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 -5.321208710113 2.321234269861 0.075593521858 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.307263887442 2.778781791489 -0.073489201682 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 C12 Shell 12 SP 6 bf 33 - 36 3.306694194460 -2.779272759747 0.074331261928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 3.328592046433 -4.819131828903 0.082033801838 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 38 - 38 5.176409495787 -1.963354508756 0.131236003149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.176953885426 1.962796412098 -0.131590810875 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.329763830052 4.818659144468 -0.079948351377 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6607019170 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\Reactants\xylyene.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=898175. 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) = 0.872910096829E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.19D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.87D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.96D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.25D-09 Max=3.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08623 -1.00930 -0.98685 -0.89955 -0.83286 Alpha occ. eigenvalues -- -0.76405 -0.71661 -0.62556 -0.60212 -0.58940 Alpha occ. eigenvalues -- -0.52463 -0.52042 -0.50353 -0.48932 -0.48376 Alpha occ. eigenvalues -- -0.44511 -0.42336 -0.39628 -0.39483 -0.31574 Alpha virt. eigenvalues -- -0.02498 0.04200 0.04228 0.09820 0.14373 Alpha virt. eigenvalues -- 0.14647 0.15757 0.17103 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20139 0.21486 0.21791 0.22061 0.22225 Alpha virt. eigenvalues -- 0.22522 0.22714 0.23027 0.23123 0.24280 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08623 -1.00930 -0.98685 -0.89955 -0.83286 1 1 C 1S 0.33416 0.36964 0.17351 0.28921 0.28445 2 1PX 0.11558 0.02836 0.08433 0.07225 -0.19078 3 1PY 0.04669 0.06068 -0.11944 -0.18974 0.12396 4 1PZ 0.00183 0.00173 -0.00192 -0.00490 0.00276 5 2 C 1S 0.35008 0.13709 0.37798 0.28329 -0.21164 6 1PX 0.00351 -0.17980 0.03907 -0.19271 -0.15740 7 1PY 0.11785 0.05536 0.00095 0.01408 -0.01193 8 1PZ 0.00336 -0.00022 0.00197 -0.00249 -0.00048 9 3 C 1S 0.39208 -0.30091 0.30426 -0.14448 -0.16599 10 1PX -0.05114 -0.18265 -0.00278 -0.16520 0.24526 11 1PY 0.04421 -0.01626 -0.20407 0.09589 -0.06980 12 1PZ -0.00025 -0.00309 0.00116 -0.00692 0.00552 13 4 C 1S 0.39207 -0.30058 -0.30457 0.14457 -0.16598 14 1PX -0.05118 -0.18262 0.00256 0.16518 0.24529 15 1PY -0.04421 0.01651 -0.20407 0.09585 0.06977 16 1PZ 0.00033 0.00300 0.00108 -0.00684 -0.00543 17 5 C 1S 0.35015 0.13748 -0.37784 -0.28323 -0.21164 18 1PX 0.00347 -0.17978 -0.03928 0.19276 -0.15740 19 1PY -0.11785 -0.05534 0.00088 0.01402 0.01196 20 1PZ -0.00332 0.00027 0.00197 -0.00253 0.00059 21 6 C 1S 0.33421 0.36983 -0.17306 -0.28919 0.28444 22 1PX 0.11559 0.02843 -0.08434 -0.07226 -0.19082 23 1PY -0.04668 -0.06056 -0.11951 -0.18974 -0.12392 24 1PZ -0.00191 -0.00179 -0.00186 -0.00480 -0.00267 25 7 H 1S 0.09868 0.14317 0.06985 0.14220 0.19348 26 8 H 1S 0.10970 0.03180 0.17474 0.11662 -0.08739 27 9 H 1S 0.10974 0.03197 -0.17473 -0.11659 -0.08739 28 10 H 1S 0.09870 0.14324 -0.06967 -0.14221 0.19348 29 11 C 1S 0.18958 -0.33433 -0.30739 0.34874 0.29563 30 1PX -0.08809 0.06588 0.11073 -0.03679 0.10961 31 1PY -0.06203 0.08576 0.00862 -0.00939 0.00970 32 1PZ 0.00268 -0.00304 -0.00315 0.00045 -0.00240 33 12 C 1S 0.18963 -0.33470 0.30704 -0.34871 0.29557 34 1PX -0.08809 0.06599 -0.11067 0.03678 0.10960 35 1PY 0.06205 -0.08579 0.00854 -0.00938 -0.00970 36 1PZ -0.00274 0.00315 -0.00323 0.00052 0.00239 37 13 H 1S 0.06314 -0.11408 0.13964 -0.15513 0.14326 38 14 H 1S 0.06830 -0.14960 0.09089 -0.13850 0.19975 39 15 H 1S 0.06828 -0.14948 -0.09105 0.13851 0.19978 40 16 H 1S 0.06312 -0.11392 -0.13975 0.15513 0.14330 6 7 8 9 10 O O O O O Eigenvalues -- -0.76405 -0.71661 -0.62556 -0.60212 -0.58940 1 1 C 1S 0.09110 -0.23918 -0.02945 -0.02954 0.18593 2 1PX -0.10718 0.08582 0.35381 0.11269 -0.14391 3 1PY 0.20429 0.14437 0.13973 -0.30614 -0.08106 4 1PZ 0.00453 0.00479 0.00478 -0.00901 -0.00085 5 2 C 1S -0.27467 0.14265 -0.00865 0.07178 -0.17395 6 1PX 0.03768 0.28517 -0.06652 -0.28406 -0.02441 7 1PY 0.20846 -0.01821 0.28329 -0.09901 0.21966 8 1PZ 0.00417 0.00129 0.00620 -0.00834 0.01029 9 3 C 1S 0.22574 0.19677 -0.09979 -0.02547 0.21252 10 1PX 0.03482 -0.16357 -0.13660 0.17012 0.14819 11 1PY 0.30887 -0.11167 0.08486 0.25920 -0.08044 12 1PZ 0.00031 -0.00869 -0.00002 0.00042 0.01250 13 4 C 1S 0.22580 -0.19671 -0.09979 -0.02540 -0.21252 14 1PX 0.03474 0.16352 -0.13667 0.17012 -0.14816 15 1PY -0.30884 -0.11178 -0.08484 -0.25919 -0.08054 16 1PZ -0.00034 -0.00865 0.00006 -0.00058 0.01236 17 5 C 1S -0.27462 -0.14269 -0.00860 0.07168 0.17397 18 1PX 0.03769 -0.28516 -0.06654 -0.28405 0.02436 19 1PY -0.20848 -0.01822 -0.28331 0.09897 0.21973 20 1PZ -0.00407 0.00145 -0.00599 0.00826 0.00999 21 6 C 1S 0.09107 0.23916 -0.02947 -0.02946 -0.18594 22 1PX -0.10721 -0.08578 0.35382 0.11270 0.14388 23 1PY -0.20429 0.14435 -0.13984 0.30615 -0.08092 24 1PZ -0.00442 0.00480 -0.00486 0.00878 -0.00097 25 7 H 1S 0.04313 -0.19644 -0.26435 0.00991 0.20792 26 8 H 1S -0.25024 0.07868 -0.18680 0.09006 -0.24450 27 9 H 1S -0.25023 -0.07874 -0.18679 0.08993 0.24455 28 10 H 1S 0.04310 0.19641 -0.26440 0.01000 -0.20786 29 11 C 1S -0.17161 0.25614 0.08914 -0.03293 0.03303 30 1PX -0.05837 0.21595 0.25971 0.18592 0.26375 31 1PY -0.17954 0.06750 0.09479 -0.29024 0.24914 32 1PZ 0.00214 -0.00883 -0.00985 -0.00271 -0.00545 33 12 C 1S -0.17158 -0.25616 0.08918 -0.03291 -0.03308 34 1PX -0.05829 -0.21593 0.25968 0.18611 -0.26366 35 1PY 0.17955 0.06754 -0.09479 0.29022 0.24927 36 1PZ -0.00220 -0.00890 0.01000 0.00250 -0.00566 37 13 H 1S -0.18712 -0.16654 0.10433 -0.19924 -0.19287 38 14 H 1S -0.07725 -0.21251 0.18334 0.17987 -0.11051 39 15 H 1S -0.07731 0.21252 0.18333 0.17976 0.11055 40 16 H 1S -0.18713 0.16653 0.10435 -0.19924 0.19280 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52042 -0.50353 -0.48932 -0.48376 1 1 C 1S 0.02966 -0.05117 -0.06341 -0.00029 -0.01590 2 1PX 0.30959 -0.28005 0.13654 -0.00504 0.01284 3 1PY 0.02578 -0.07352 0.01558 -0.01205 -0.39498 4 1PZ 0.00914 -0.00493 0.02308 0.35545 -0.01236 5 2 C 1S 0.06609 0.02592 0.07048 -0.00381 -0.07016 6 1PX -0.03319 0.20799 -0.10477 -0.00612 -0.19887 7 1PY 0.45430 -0.05451 -0.10711 -0.01287 0.16532 8 1PZ 0.01718 -0.00417 0.01927 0.36345 0.00178 9 3 C 1S 0.04416 0.05553 0.00926 -0.00691 0.06541 10 1PX -0.17402 -0.31485 0.15034 -0.01152 0.01667 11 1PY 0.01939 0.23710 0.04267 -0.00025 0.17606 12 1PZ 0.00221 -0.00930 0.03789 0.40985 0.00147 13 4 C 1S -0.04420 0.05551 -0.00930 0.00757 0.06537 14 1PX 0.17415 -0.31485 -0.15035 0.01092 0.01648 15 1PY 0.01948 -0.23703 0.04282 -0.00243 -0.17602 16 1PZ 0.00211 0.00827 0.03804 0.40982 -0.00554 17 5 C 1S -0.06610 0.02587 -0.07045 0.00328 -0.07024 18 1PX 0.03319 0.20802 0.10486 0.00468 -0.19889 19 1PY 0.45426 0.05470 -0.10706 -0.01433 -0.16516 20 1PZ 0.01674 0.00330 0.01948 0.36346 -0.00528 21 6 C 1S -0.02963 -0.05117 0.06342 0.00002 -0.01588 22 1PX -0.30941 -0.28021 -0.13654 0.00470 0.01278 23 1PY 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C 1S 0.02577 -0.01987 0.00097 -0.00042 0.00024 2 1PX -0.29253 -0.06108 0.00058 -0.00086 -0.00098 3 1PY 0.00766 -0.28054 -0.01292 0.00506 -0.00978 4 1PZ 0.01480 0.00278 0.44317 0.26317 0.32265 5 2 C 1S 0.02330 0.02992 -0.00238 -0.00170 0.00067 6 1PX 0.34193 0.11517 -0.00727 -0.00967 -0.00236 7 1PY 0.04952 0.29000 -0.00726 -0.02692 -0.00779 8 1PZ 0.01841 0.02840 0.22338 0.42981 0.36656 9 3 C 1S 0.06386 -0.02319 -0.00019 0.00148 0.00120 10 1PX -0.29214 -0.12238 0.01458 -0.00400 0.00470 11 1PY -0.01295 -0.37133 -0.00092 0.01921 0.00171 12 1PZ 0.00100 0.01454 -0.36154 0.34785 -0.23226 13 4 C 1S -0.06386 -0.02318 0.00032 0.00158 0.00123 14 1PX 0.29210 -0.12244 -0.01429 -0.00387 0.00459 15 1PY -0.01287 0.37136 -0.00106 -0.01912 -0.00186 16 1PZ 0.00143 -0.01505 -0.35855 -0.35089 0.23230 17 5 C 1S -0.02329 0.02992 0.00237 -0.00182 0.00066 18 1PX -0.34186 0.11522 0.00723 -0.01008 -0.00245 19 1PY 0.04947 -0.29009 -0.00712 0.02638 0.00747 20 1PZ 0.01882 -0.02821 0.22703 -0.42790 -0.36654 21 6 C 1S -0.02578 -0.01986 -0.00085 -0.00035 0.00023 22 1PX 0.29251 -0.06111 -0.00025 -0.00072 -0.00118 23 1PY 0.00771 0.28054 -0.01293 -0.00521 0.00968 24 1PZ 0.01481 -0.00274 0.44539 -0.25935 -0.32265 25 7 H 1S 0.23259 0.14905 -0.00185 -0.00634 -0.00047 26 8 H 1S -0.02511 -0.24093 -0.00072 0.01292 -0.00169 27 9 H 1S 0.02501 -0.24096 0.00075 0.01278 -0.00167 28 10 H 1S -0.23253 0.14912 0.00177 -0.00646 -0.00040 29 11 C 1S 0.03708 0.02477 -0.00223 -0.00131 -0.00216 30 1PX -0.30410 0.02260 -0.01016 -0.00982 0.01657 31 1PY 0.06882 -0.20327 0.00387 0.00416 0.00376 32 1PZ 0.01837 -0.01482 -0.34725 -0.35387 0.45511 33 12 C 1S -0.03705 0.02478 0.00213 -0.00125 -0.00231 34 1PX 0.30410 0.02257 0.01025 -0.00948 0.01664 35 1PY 0.06881 0.20330 0.00336 -0.00362 -0.00420 36 1PZ 0.01805 0.01403 -0.35028 0.35095 -0.45505 37 13 H 1S -0.07507 -0.16761 -0.00260 0.00443 0.00121 38 14 H 1S 0.21076 0.11578 0.00116 -0.00234 0.00023 39 15 H 1S -0.21074 0.11581 -0.00127 -0.00258 0.00021 40 16 H 1S 0.07505 -0.16759 0.00278 0.00465 0.00117 21 22 23 24 25 V V V V V Eigenvalues -- -0.02498 0.04200 0.04228 0.09820 0.14373 1 1 C 1S 0.00057 0.00066 -0.00129 0.00244 0.08017 2 1PX -0.00139 0.00302 0.00155 0.00604 -0.02044 3 1PY -0.00982 0.00539 0.01343 0.00706 0.29155 4 1PZ 0.33209 -0.25977 -0.46145 -0.33406 0.00581 5 2 C 1S -0.00178 -0.00263 -0.00208 0.00223 0.06714 6 1PX 0.00127 -0.00740 -0.00432 0.00505 0.08118 7 1PY 0.00883 -0.01391 -0.00816 -0.00860 0.18292 8 1PZ -0.36694 0.42846 0.24320 0.34493 0.01047 9 3 C 1S 0.00140 -0.00019 0.00042 0.00116 0.11714 10 1PX 0.00692 0.00845 -0.01169 0.01924 0.11676 11 1PY 0.00079 -0.00536 0.00214 -0.00092 0.49741 12 1PZ -0.24628 -0.36991 0.35909 -0.44395 -0.00206 13 4 C 1S -0.00142 0.00030 0.00064 0.00089 -0.11702 14 1PX -0.00686 -0.00856 -0.01138 0.01915 -0.11705 15 1PY 0.00101 -0.00528 -0.00211 0.00071 0.49752 16 1PZ -0.24631 -0.37807 -0.35047 0.44398 -0.00185 17 5 C 1S 0.00175 0.00267 -0.00224 0.00226 -0.06728 18 1PX -0.00139 0.00753 -0.00461 0.00502 -0.08151 19 1PY 0.00849 -0.01336 0.00831 0.00816 0.18307 20 1PZ -0.36692 0.42273 -0.25301 -0.34500 0.01008 21 6 C 1S -0.00053 -0.00065 -0.00115 0.00257 -0.08018 22 1PX 0.00157 -0.00305 0.00186 0.00613 0.02038 23 1PY -0.00965 0.00499 -0.01349 -0.00729 0.29151 24 1PZ 0.33208 -0.24904 0.46731 0.33409 0.00598 25 7 H 1S 0.00010 -0.00200 0.00068 0.00191 0.07596 26 8 H 1S -0.00054 -0.00195 0.00286 -0.00337 0.19862 27 9 H 1S 0.00053 0.00187 0.00289 -0.00314 -0.19863 28 10 H 1S -0.00006 0.00197 0.00058 0.00194 -0.07611 29 11 C 1S -0.00144 0.00001 0.00062 -0.00487 -0.01459 30 1PX 0.01670 0.01140 0.00837 -0.00248 0.01426 31 1PY 0.00192 0.00112 0.00004 0.00249 0.10413 32 1PZ 0.44036 0.34073 0.30654 -0.26771 0.00147 33 12 C 1S 0.00159 0.00001 0.00056 -0.00492 0.01465 34 1PX -0.01680 -0.01114 0.00863 -0.00234 -0.01440 35 1PY 0.00232 0.00135 -0.00031 -0.00235 0.10415 36 1PZ 0.44033 0.33361 -0.31432 0.26772 0.00133 37 13 H 1S 0.00042 -0.00143 -0.00047 0.00111 0.15365 38 14 H 1S -0.00042 0.00168 0.00051 -0.00061 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20 16 1PZ 0.95138 17 5 C 1S 0.00000 1.11385 18 1PX 0.00000 0.00000 0.97899 19 1PY 0.00000 0.00000 0.00000 1.07023 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00637 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10719 22 1PX 0.00000 1.04549 23 1PY 0.00000 0.00000 0.99083 24 1PZ 0.00000 0.00000 0.00000 0.99463 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84925 27 9 H 1S 0.00000 0.84925 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12371 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07575 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11882 32 1PZ 0.00000 1.04780 33 12 C 1S 0.00000 0.00000 1.12371 34 1PX 0.00000 0.00000 0.00000 1.07578 35 1PY 0.00000 0.00000 0.00000 0.00000 1.11880 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.04778 37 13 H 1S 0.00000 0.84359 38 14 H 1S 0.00000 0.00000 0.84176 39 15 H 1S 0.00000 0.00000 0.00000 0.84177 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.10720 2 1PX 1.04550 3 1PY 0.99081 4 1PZ 0.99464 5 2 C 1S 1.11387 6 1PX 0.97898 7 1PY 1.07021 8 1PZ 1.00637 9 3 C 1S 1.08958 10 1PX 0.94792 11 1PY 0.94899 12 1PZ 0.95139 13 4 C 1S 1.08959 14 1PX 0.94791 15 1PY 0.94898 16 1PZ 0.95138 17 5 C 1S 1.11385 18 1PX 0.97899 19 1PY 1.07023 20 1PZ 1.00637 21 6 C 1S 1.10719 22 1PX 1.04549 23 1PY 0.99083 24 1PZ 0.99463 25 7 H 1S 0.85387 26 8 H 1S 0.84925 27 9 H 1S 0.84925 28 10 H 1S 0.85387 29 11 C 1S 1.12371 30 1PX 1.07575 31 1PY 1.11882 32 1PZ 1.04780 33 12 C 1S 1.12371 34 1PX 1.07578 35 1PY 1.11880 36 1PZ 1.04778 37 13 H 1S 0.84359 38 14 H 1S 0.84176 39 15 H 1S 0.84177 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937884 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937864 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169437 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.853869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849253 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849254 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853871 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366084 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366067 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.843586 0.000000 0.000000 0.000000 14 H 0.000000 0.841759 0.000000 0.000000 15 H 0.000000 0.000000 0.841768 0.000000 16 H 0.000000 0.000000 0.000000 0.843587 Mulliken charges: 1 1 C -0.138147 2 C -0.169426 3 C 0.062116 4 C 0.062136 5 C -0.169437 6 C -0.138146 7 H 0.146131 8 H 0.150747 9 H 0.150746 10 H 0.146129 11 C -0.366084 12 C -0.366067 13 H 0.156414 14 H 0.158241 15 H 0.158232 16 H 0.156413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007984 2 C -0.018679 3 C 0.062116 4 C 0.062136 5 C -0.018690 6 C 0.007983 11 C -0.051439 12 C -0.051411 APT charges: 1 1 C -0.153198 2 C -0.193675 3 C 0.072293 4 C 0.072299 5 C -0.193679 6 C -0.153189 7 H 0.178350 8 H 0.172915 9 H 0.172907 10 H 0.178346 11 C -0.463484 12 C -0.463455 13 H 0.221099 14 H 0.165655 15 H 0.165663 16 H 0.221105 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025152 2 C -0.020760 3 C 0.072293 4 C 0.072299 5 C -0.020772 6 C 0.025157 11 C -0.076717 12 C -0.076702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2475 Y= 0.0001 Z= -0.0011 Tot= 0.2475 N-N= 1.866607019170D+02 E-N=-3.231201896756D+02 KE=-2.480758271523D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086226 -1.081239 2 O -1.009295 -1.000017 3 O -0.986848 -0.982654 4 O -0.899554 -0.888618 5 O -0.832855 -0.832141 6 O -0.764052 -0.752273 7 O -0.716614 -0.712507 8 O -0.625562 -0.604252 9 O -0.602122 -0.556504 10 O -0.589403 -0.589871 11 O -0.524629 -0.505952 12 O -0.520424 -0.476422 13 O -0.503535 -0.506319 14 O -0.489324 -0.472739 15 O -0.483763 -0.467983 16 O -0.445106 -0.422638 17 O -0.423363 -0.419273 18 O -0.396282 -0.399832 19 O -0.394831 -0.394936 20 O -0.315738 -0.337623 21 V -0.024983 -0.290997 22 V 0.042004 -0.252209 23 V 0.042279 -0.247904 24 V 0.098202 -0.215719 25 V 0.143727 -0.196700 26 V 0.146474 -0.192311 27 V 0.157571 -0.207718 28 V 0.171033 -0.177294 29 V 0.192482 -0.180345 30 V 0.200459 -0.188939 31 V 0.201390 -0.206585 32 V 0.214859 -0.188719 33 V 0.217913 -0.200731 34 V 0.220613 -0.217561 35 V 0.222250 -0.214224 36 V 0.225219 -0.215432 37 V 0.227145 -0.182225 38 V 0.230275 -0.198181 39 V 0.231231 -0.221662 40 V 0.242803 -0.220060 Total kinetic energy from orbitals=-2.480758271523D+01 Exact polarizability: 107.297 0.003 101.847 0.006 -0.753 13.115 Approx polarizability: 84.739 0.001 65.443 0.002 -0.233 8.480 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 --- -0.0548 -0.0277 -0.0184 6.8866 7.4942 8.0113 Low frequencies --- 12.5369 194.8902 336.8227 Diagonal vibrational polarizability: 2.7680821 2.6634441 10.7924736 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 -- 12.1930 194.8897 336.8227 Red. masses -- 3.1296 3.1757 2.5176 Frc consts -- 0.0003 0.0711 0.1683 IR Inten -- 0.0004 0.8222 0.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.01 -0.16 0.02 0.00 0.01 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.01 -0.16 0.02 0.00 -0.01 7 1 0.00 -0.01 0.24 0.00 0.01 -0.34 0.03 -0.01 0.02 8 1 -0.01 -0.01 0.35 0.00 -0.01 0.40 0.02 0.03 0.00 9 1 -0.01 0.01 -0.35 0.00 -0.01 0.40 0.02 -0.03 0.00 10 1 0.00 0.01 -0.24 0.00 0.01 -0.34 0.03 0.01 -0.02 11 6 0.01 0.00 0.23 -0.01 0.00 -0.13 -0.09 0.23 0.00 12 6 0.01 0.00 -0.23 0.01 0.00 -0.13 -0.09 -0.23 0.00 13 1 0.01 0.00 -0.25 0.02 0.00 -0.22 -0.36 -0.24 0.00 14 1 0.01 0.00 -0.41 0.02 0.00 -0.28 0.01 -0.49 0.01 15 1 0.01 0.00 0.41 -0.02 0.00 -0.28 0.01 0.49 -0.01 16 1 0.01 0.00 0.25 -0.02 0.00 -0.22 -0.36 0.24 0.00 4 5 6 A A A Frequencies -- 386.7120 409.9904 420.1175 Red. masses -- 2.0941 2.2854 2.9285 Frc consts -- 0.1845 0.2263 0.3045 IR Inten -- 0.0014 8.9732 2.3289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.01 -0.01 0.04 0.00 -0.12 -0.01 2 6 0.00 0.00 -0.09 0.02 0.02 -0.11 0.07 0.02 0.02 3 6 0.00 0.00 -0.10 0.01 0.02 0.19 -0.02 0.18 -0.03 4 6 0.00 0.00 0.10 -0.01 0.02 0.19 0.02 0.18 -0.03 5 6 0.00 0.00 0.09 -0.02 0.02 -0.11 -0.07 0.02 0.02 6 6 0.00 0.00 -0.17 -0.01 -0.01 0.04 0.00 -0.12 -0.01 7 1 0.00 -0.02 0.58 0.02 -0.03 -0.02 0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.04 0.02 -0.44 0.21 0.02 0.09 9 1 0.00 0.00 0.10 -0.04 0.02 -0.44 -0.21 0.02 0.09 10 1 0.00 0.02 -0.58 -0.02 -0.03 -0.02 -0.04 -0.18 0.00 11 6 0.00 -0.01 -0.03 0.01 -0.02 -0.06 0.17 -0.04 0.00 12 6 0.00 0.01 0.03 -0.01 -0.02 -0.06 -0.17 -0.04 0.00 13 1 0.01 0.01 -0.13 -0.05 -0.03 -0.47 -0.47 -0.05 0.06 14 1 -0.01 0.01 0.30 0.01 -0.07 0.12 -0.06 -0.31 -0.03 15 1 -0.01 -0.01 -0.30 -0.01 -0.08 0.12 0.06 -0.31 -0.02 16 1 0.01 -0.01 0.13 0.05 -0.03 -0.47 0.47 -0.05 0.06 7 8 9 A A A Frequencies -- 474.4466 553.7974 576.5263 Red. masses -- 4.6587 6.7449 1.0733 Frc consts -- 0.6179 1.2188 0.2102 IR Inten -- 0.5301 0.8545 12.2950 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 0.00 -0.28 0.02 0.01 0.00 0.00 -0.01 2 6 0.17 0.11 0.02 -0.05 0.35 0.00 0.00 0.00 0.02 3 6 0.19 -0.01 -0.04 0.16 0.02 0.01 0.00 0.00 -0.05 4 6 -0.19 -0.01 -0.04 0.16 -0.02 -0.01 0.00 0.00 -0.05 5 6 -0.17 0.11 0.02 -0.05 -0.35 0.00 0.00 0.00 0.02 6 6 -0.17 0.11 0.00 -0.28 -0.02 -0.01 0.00 0.00 -0.01 7 1 0.24 -0.04 0.01 -0.15 -0.20 0.02 0.00 0.00 0.11 8 1 0.08 0.10 0.07 -0.04 0.33 -0.04 0.00 -0.01 0.25 9 1 -0.08 0.10 0.07 -0.04 -0.33 0.04 0.00 -0.01 0.25 10 1 -0.24 -0.04 0.01 -0.15 0.20 -0.02 0.00 0.00 0.11 11 6 -0.11 -0.17 0.01 0.16 0.02 0.00 0.00 0.00 0.01 12 6 0.11 -0.17 0.01 0.16 -0.02 0.00 0.00 0.00 0.01 13 1 -0.13 -0.18 0.09 0.16 -0.02 0.06 0.01 0.00 -0.43 14 1 0.20 -0.40 -0.02 0.17 -0.03 -0.05 -0.02 0.00 0.48 15 1 -0.20 -0.40 -0.02 0.17 0.03 0.05 0.02 0.00 0.48 16 1 0.13 -0.18 0.09 0.16 0.02 -0.06 -0.01 0.00 -0.43 10 11 12 A A A Frequencies -- 595.2486 707.7691 805.4437 Red. masses -- 1.1215 2.6671 1.2735 Frc consts -- 0.2341 0.7872 0.4868 IR Inten -- 0.0181 0.0192 72.3590 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 0.00 0.07 0.02 0.01 0.05 2 6 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 -0.01 0.07 3 6 0.00 0.00 0.03 -0.01 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 -0.01 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.01 0.05 0.00 0.00 0.02 0.00 -0.01 0.07 6 6 0.01 0.00 -0.04 0.00 0.00 -0.07 -0.02 0.01 0.05 7 1 0.00 0.00 0.12 0.00 0.00 0.06 0.02 0.02 -0.59 8 1 0.00 0.00 -0.20 0.01 0.01 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.20 0.01 -0.01 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 -0.02 0.02 -0.59 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 13 1 -0.02 0.00 0.45 0.01 0.00 -0.43 0.00 0.00 -0.06 14 1 0.01 0.00 -0.48 0.00 -0.01 0.08 -0.01 0.01 0.16 15 1 0.01 0.00 0.48 0.00 0.01 -0.08 0.01 0.01 0.16 16 1 -0.02 0.00 -0.45 0.01 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.8016 836.4894 895.8511 Red. masses -- 5.7640 3.4521 1.5248 Frc consts -- 2.2713 1.4231 0.7210 IR Inten -- 2.5889 0.7495 0.0126 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.16 -0.01 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.22 -0.02 0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.02 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.02 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.22 -0.02 0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 0.16 -0.01 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.33 0.05 0.13 0.14 -0.11 0.00 0.00 -0.01 0.39 8 1 -0.09 -0.21 0.07 0.26 0.15 0.02 -0.01 -0.02 0.56 9 1 0.09 -0.21 0.07 0.26 -0.15 -0.02 -0.01 0.01 -0.56 10 1 -0.33 0.05 0.13 0.14 0.11 0.00 0.00 0.01 -0.39 11 6 0.15 0.05 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 6 -0.15 0.05 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 13 1 -0.01 0.06 0.01 -0.49 0.13 -0.01 0.01 0.00 -0.06 14 1 -0.21 0.22 -0.05 -0.03 -0.11 0.00 0.00 0.00 -0.10 15 1 0.21 0.22 -0.05 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 0.01 0.06 0.01 -0.49 -0.13 0.01 0.01 0.00 0.06 16 17 18 A A A Frequencies -- 951.6651 954.0502 958.9905 Red. masses -- 1.5678 1.5649 1.4501 Frc consts -- 0.8366 0.8392 0.7858 IR Inten -- 5.9609 2.6813 0.0427 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.08 7 1 0.08 -0.05 -0.01 -0.08 0.16 0.03 0.00 0.02 -0.42 8 1 0.05 0.07 0.00 -0.11 -0.08 -0.03 -0.01 -0.02 0.54 9 1 0.05 -0.07 0.00 0.11 -0.08 -0.03 0.01 -0.02 0.54 10 1 0.08 0.05 0.01 0.08 0.16 0.03 0.00 0.02 -0.42 11 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 12 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 13 1 0.43 -0.04 0.01 -0.43 0.04 -0.01 -0.02 0.00 -0.02 14 1 -0.27 0.45 -0.01 0.25 -0.42 0.01 0.02 -0.02 -0.10 15 1 -0.27 -0.45 0.01 -0.25 -0.42 0.01 -0.02 -0.02 -0.10 16 1 0.43 0.04 -0.01 0.43 0.04 -0.01 0.02 0.00 -0.02 19 20 21 A A A Frequencies -- 983.8343 1029.2085 1036.8137 Red. masses -- 1.6675 1.3927 1.3613 Frc consts -- 0.9509 0.8692 0.8622 IR Inten -- 0.0001 0.1016 187.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 -0.01 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.00 0.01 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 -0.01 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 10 1 0.00 0.01 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 13 1 0.00 0.00 0.05 -0.01 0.00 0.49 -0.01 0.00 0.49 14 1 -0.01 0.00 0.07 -0.02 0.00 0.49 -0.02 0.00 0.48 15 1 0.00 0.00 -0.07 -0.02 0.00 -0.49 0.02 0.00 0.49 16 1 0.00 0.00 -0.05 -0.01 0.00 -0.48 0.01 0.00 0.49 22 23 24 A A A Frequencies -- 1098.8992 1163.5037 1194.4669 Red. masses -- 1.8793 1.4197 1.0640 Frc consts -- 1.3371 1.1323 0.8944 IR Inten -- 3.3473 16.1261 3.3919 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.16 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 0.09 -0.16 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 0.34 0.01 -0.26 0.50 0.01 -0.29 0.56 0.01 8 1 -0.58 0.06 -0.01 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.58 -0.06 0.01 -0.31 -0.05 0.00 0.30 -0.01 0.00 10 1 -0.03 -0.34 -0.01 0.26 0.50 0.01 -0.29 -0.56 -0.01 11 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 13 1 -0.07 0.01 0.00 0.23 -0.03 0.01 0.04 0.00 0.00 14 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 15 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 16 1 -0.07 -0.01 0.00 -0.23 -0.03 0.01 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.8855 1314.9089 1330.1944 Red. masses -- 1.3567 1.2504 1.1733 Frc consts -- 1.2850 1.2738 1.2231 IR Inten -- 0.0121 7.4004 33.0362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 2 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 3 6 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 4 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 5 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 6 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 7 1 0.00 -0.04 0.00 0.17 -0.33 -0.01 -0.06 0.04 0.00 8 1 -0.67 -0.04 -0.01 0.16 -0.02 0.00 -0.21 -0.02 0.00 9 1 0.67 -0.04 -0.01 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 1 0.00 -0.04 0.00 -0.17 -0.33 -0.01 -0.06 -0.04 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 13 1 0.14 -0.02 0.01 0.43 0.01 0.01 -0.44 -0.02 -0.01 14 1 -0.04 0.08 0.00 0.14 -0.34 0.01 -0.18 0.46 -0.01 15 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.01 16 1 -0.14 -0.02 0.01 -0.43 0.01 0.01 -0.44 0.02 0.01 28 29 30 A A A Frequencies -- 1354.5125 1377.9088 1414.4318 Red. masses -- 1.5138 1.7684 5.9940 Frc consts -- 1.6363 1.9783 7.0653 IR Inten -- 2.0887 4.1828 23.2989 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.01 2 6 0.08 0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 -0.01 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 4 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 5 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.01 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 -0.01 7 1 -0.15 0.32 0.01 0.12 -0.12 0.00 0.24 -0.36 -0.01 8 1 -0.20 0.03 0.00 0.53 0.03 0.01 0.09 -0.06 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 -0.01 0.08 0.06 0.00 10 1 0.15 0.32 0.01 0.12 0.12 0.00 0.24 0.36 0.01 11 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 13 1 0.34 0.04 0.01 -0.34 -0.04 -0.01 0.23 0.02 0.01 14 1 0.15 -0.41 0.01 -0.04 0.19 0.00 -0.06 0.12 0.00 15 1 -0.15 -0.41 0.01 -0.04 -0.19 0.00 -0.06 -0.12 0.00 16 1 -0.34 0.04 0.01 -0.34 0.04 0.01 0.23 -0.02 -0.01 31 32 33 A A A Frequencies -- 1715.0490 1748.4413 1748.6935 Red. masses -- 10.1039 9.4785 9.7146 Frc consts -- 17.5103 17.0724 17.5026 IR Inten -- 0.3169 0.9432 1.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.01 0.22 -0.11 0.00 -0.18 0.14 0.00 2 6 0.40 -0.18 0.00 -0.20 0.09 0.00 0.13 -0.10 0.00 3 6 -0.14 0.07 0.00 -0.20 0.09 -0.01 0.43 -0.34 0.01 4 6 -0.14 -0.07 0.00 0.40 0.26 -0.01 0.26 0.24 -0.01 5 6 0.40 0.18 0.00 0.24 0.13 0.00 0.00 0.03 0.00 6 6 -0.31 -0.30 -0.01 -0.28 -0.17 0.00 -0.03 -0.06 0.00 7 1 -0.22 0.05 0.00 0.02 0.19 0.01 -0.09 -0.06 0.00 8 1 -0.04 -0.17 -0.01 0.00 0.09 0.00 0.12 -0.10 0.00 9 1 -0.04 0.16 0.01 0.06 0.13 0.00 0.10 0.04 0.00 10 1 -0.22 -0.05 0.00 -0.06 0.19 0.01 -0.07 -0.05 0.00 11 6 0.07 0.06 0.00 -0.35 -0.22 0.01 -0.22 -0.15 0.01 12 6 0.07 -0.06 0.00 0.18 -0.10 0.01 -0.37 0.24 -0.01 13 1 0.01 -0.06 0.00 -0.04 -0.11 0.00 -0.01 0.23 0.00 14 1 0.03 0.01 0.00 0.11 0.06 0.00 -0.22 -0.12 -0.01 15 1 0.03 -0.01 0.00 -0.20 0.11 0.01 -0.13 0.07 0.00 16 1 0.01 0.06 0.00 0.03 -0.21 0.00 -0.03 -0.14 0.00 34 35 36 A A A Frequencies -- 1765.5958 2727.0002 2727.1079 Red. masses -- 9.8001 1.0946 1.0951 Frc consts -- 17.9997 4.7961 4.7987 IR Inten -- 0.0278 39.3681 40.9462 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 0.13 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.31 -0.12 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.30 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.34 0.13 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.19 0.01 0.02 0.01 0.00 0.03 0.02 0.00 8 1 0.11 0.15 0.01 0.00 -0.03 0.00 0.00 -0.11 0.00 9 1 -0.10 0.15 0.01 0.00 -0.11 0.00 0.00 0.00 0.00 10 1 -0.03 0.19 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 11 6 0.19 0.12 -0.01 0.05 -0.07 0.00 -0.01 0.01 0.00 12 6 -0.19 0.12 -0.01 -0.01 -0.01 0.00 -0.05 -0.07 0.00 13 1 0.02 0.13 0.00 -0.01 0.11 0.00 -0.05 0.65 0.00 14 1 -0.10 -0.05 0.00 0.11 0.04 0.00 0.68 0.24 0.02 15 1 0.10 -0.05 0.00 -0.68 0.25 0.02 0.12 -0.04 0.00 16 1 -0.02 0.13 0.00 0.05 0.65 0.00 -0.01 -0.11 0.00 37 38 39 A A A Frequencies -- 2744.8732 2748.4929 2755.4865 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7500 4.7591 4.8016 IR Inten -- 96.5008 39.3090 98.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.40 -0.20 -0.01 -0.31 -0.16 -0.01 0.49 0.25 0.01 8 1 -0.01 0.55 0.02 -0.01 0.60 0.02 -0.01 0.44 0.01 9 1 0.01 0.53 0.01 -0.01 -0.61 -0.02 0.01 0.44 0.01 10 1 0.39 -0.20 -0.01 -0.32 0.17 0.01 -0.48 0.24 0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 14 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 15 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 16 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.3015 2781.9091 2788.7517 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8633 4.8076 4.8320 IR Inten -- 189.9674 238.4843 115.9852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.54 0.27 0.01 0.03 0.02 0.00 -0.06 -0.03 0.00 8 1 -0.01 0.35 0.01 0.00 0.02 0.00 0.00 -0.07 0.00 9 1 -0.01 -0.35 -0.01 0.00 0.02 0.00 0.00 0.07 0.00 10 1 0.54 -0.27 -0.01 -0.03 0.02 0.00 -0.06 0.03 0.00 11 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 12 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 13 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 14 1 0.07 0.03 0.00 -0.43 -0.19 -0.01 0.43 0.18 0.01 15 1 0.07 -0.03 0.00 0.43 -0.19 -0.01 0.42 -0.18 -0.01 16 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.52 0.00 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 561.10096 766.125291326.57494 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00019 Z 0.00000 -0.00019 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15436 0.11305 0.06529 Rotational constants (GHZ): 3.21643 2.35567 1.36045 Zero-point vibrational energy 325809.4 (Joules/Mol) 77.87031 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.54 280.40 484.61 556.39 589.88 (Kelvin) 604.45 682.62 796.79 829.49 856.43 1018.32 1158.85 1176.63 1203.52 1288.93 1369.23 1372.66 1379.77 1415.52 1480.80 1491.74 1581.07 1674.02 1718.57 1824.20 1891.86 1913.85 1948.84 1982.50 2035.05 2467.57 2515.61 2515.98 2540.30 3923.54 3923.70 3949.26 3954.46 3964.53 3977.21 4002.54 4012.39 Zero-point correction= 0.124094 (Hartree/Particle) Thermal correction to Energy= 0.131213 Thermal correction to Enthalpy= 0.132157 Thermal correction to Gibbs Free Energy= 0.091455 Sum of electronic and zero-point Energies= 0.211385 Sum of electronic and thermal Energies= 0.218504 Sum of electronic and thermal Enthalpies= 0.219448 Sum of electronic and thermal Free Energies= 0.178746 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.337 27.504 85.664 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.836 Vibrational 80.560 21.542 17.992 Vibration 1 0.593 1.987 7.617 Vibration 2 0.636 1.847 2.181 Vibration 3 0.718 1.602 1.227 Vibration 4 0.755 1.499 1.013 Vibration 5 0.774 1.449 0.927 Vibration 6 0.783 1.427 0.892 Vibration 7 0.831 1.307 0.725 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.858296D-42 -42.066363 -96.861381 Total V=0 0.103016D+16 15.012904 34.568488 Vib (Bot) 0.760951D-55 -55.118643 -126.915366 Vib (Bot) 1 0.169929D+02 1.230268 2.832798 Vib (Bot) 2 0.102509D+01 0.010764 0.024785 Vib (Bot) 3 0.552388D+00 -0.257756 -0.593505 Vib (Bot) 4 0.465340D+00 -0.332230 -0.764988 Vib (Bot) 5 0.431531D+00 -0.364988 -0.840416 Vib (Bot) 6 0.417916D+00 -0.378911 -0.872476 Vib (Bot) 7 0.354183D+00 -0.450772 -1.037940 Vib (Bot) 8 0.282341D+00 -0.549225 -1.264638 Vib (Bot) 9 0.265230D+00 -0.576378 -1.327159 Vib (Bot) 10 0.252078D+00 -0.598465 -1.378017 Vib (V=0) 0.913322D+02 1.960624 4.514503 Vib (V=0) 1 0.175003D+02 1.243045 2.862218 Vib (V=0) 2 0.164053D+01 0.214985 0.495022 Vib (V=0) 3 0.124507D+01 0.095194 0.219193 Vib (V=0) 4 0.118304D+01 0.072999 0.168086 Vib (V=0) 5 0.116047D+01 0.064633 0.148824 Vib (V=0) 6 0.115165D+01 0.061322 0.141200 Vib (V=0) 7 0.111274D+01 0.046392 0.106822 Vib (V=0) 8 0.107421D+01 0.031089 0.071585 Vib (V=0) 9 0.106599D+01 0.027754 0.063906 Vib (V=0) 10 0.105995D+01 0.025285 0.058221 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270323D+06 5.431883 12.507372 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206546 0.000080901 0.000003525 2 6 -0.000208781 0.000047150 0.000001286 3 6 -0.000168479 0.000070695 0.000055692 4 6 0.000017121 -0.000110231 -0.000001979 5 6 -0.000028393 -0.000147425 -0.000047974 6 6 0.000138031 0.000075859 -0.000004818 7 1 0.000028004 0.000019911 -0.000021748 8 1 -0.000028350 0.000020405 0.000023677 9 1 -0.000009732 -0.000021243 0.000007369 10 1 0.000021277 0.000008602 0.000029265 11 6 0.000009117 -0.000037362 -0.000046119 12 6 0.000014713 0.000013719 -0.000039982 13 1 0.000012515 0.000010191 -0.000008525 14 1 0.000003083 -0.000003129 0.000018907 15 1 -0.000008876 -0.000014499 0.000014690 16 1 0.000002202 -0.000013544 0.000016732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208781 RMS 0.000065566 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000279326 RMS 0.000053575 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 --- 0.00005 0.00750 0.00976 0.01696 0.01842 Eigenvalues --- 0.02030 0.02120 0.02310 0.02337 0.02893 Eigenvalues --- 0.03045 0.04437 0.04448 0.08568 0.08591 Eigenvalues --- 0.10407 0.10596 0.10771 0.10932 0.11206 Eigenvalues --- 0.11220 0.14607 0.14730 0.15338 0.16545 Eigenvalues --- 0.18482 0.26232 0.26373 0.26901 0.26946 Eigenvalues --- 0.27524 0.27962 0.28029 0.28088 0.37842 Eigenvalues --- 0.38707 0.39870 0.42563 0.66280 0.71733 Eigenvalues --- 0.75026 0.76599 Angle between quadratic step and forces= 88.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01818820 RMS(Int)= 0.00007589 Iteration 2 RMS(Cart)= 0.00013215 RMS(Int)= 0.00001693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54535 -0.00028 0.00000 -0.00037 -0.00036 2.54500 R2 2.75584 -0.00010 0.00000 -0.00026 -0.00025 2.75559 R3 2.05736 -0.00003 0.00000 -0.00004 -0.00004 2.05732 R4 2.78455 -0.00009 0.00000 -0.00019 -0.00020 2.78435 R5 2.05990 -0.00003 0.00000 -0.00004 -0.00004 2.05986 R6 2.81129 -0.00020 0.00000 -0.00040 -0.00042 2.81087 R7 2.53888 0.00003 0.00000 0.00014 0.00014 2.53902 R8 2.78451 -0.00008 0.00000 -0.00016 -0.00016 2.78435 R9 2.53898 -0.00006 0.00000 0.00004 0.00004 2.53902 R10 2.54524 -0.00021 0.00000 -0.00026 -0.00025 2.54500 R11 2.05985 -0.00001 0.00000 0.00001 0.00001 2.05986 R12 2.05734 -0.00002 0.00000 -0.00002 -0.00002 2.05732 R13 2.04082 -0.00001 0.00000 0.00000 0.00000 2.04082 R14 2.04001 -0.00001 0.00000 -0.00005 -0.00005 2.03996 R15 2.03999 0.00000 0.00000 -0.00003 -0.00003 2.03996 R16 2.04078 0.00000 0.00000 0.00004 0.00004 2.04082 A1 2.10616 0.00002 0.00000 0.00007 0.00006 2.10621 A2 2.12956 -0.00002 0.00000 -0.00014 -0.00013 2.12943 A3 2.04747 0.00000 0.00000 0.00007 0.00008 2.04754 A4 2.13201 0.00000 0.00000 0.00017 0.00013 2.13214 A5 2.12069 -0.00001 0.00000 -0.00019 -0.00017 2.12052 A6 2.03048 0.00001 0.00000 0.00002 0.00004 2.03052 A7 2.04443 0.00000 0.00000 0.00032 0.00025 2.04468 A8 2.09634 0.00004 0.00000 -0.00021 -0.00018 2.09617 A9 2.14240 -0.00004 0.00000 -0.00009 -0.00006 2.14234 A10 2.04442 0.00000 0.00000 0.00033 0.00026 2.04468 A11 2.14247 -0.00005 0.00000 -0.00017 -0.00013 2.14234 A12 2.09628 0.00005 0.00000 -0.00015 -0.00012 2.09616 A13 2.13205 -0.00002 0.00000 0.00013 0.00009 2.13214 A14 2.03040 0.00003 0.00000 0.00010 0.00012 2.03052 A15 2.12073 -0.00001 0.00000 -0.00023 -0.00021 2.12052 A16 2.10620 0.00001 0.00000 0.00003 0.00002 2.10621 A17 2.04746 0.00001 0.00000 0.00007 0.00008 2.04754 A18 2.12952 -0.00001 0.00000 -0.00010 -0.00010 2.12943 A19 2.15877 -0.00001 0.00000 -0.00010 -0.00010 2.15867 A20 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A21 1.97101 0.00001 0.00000 0.00009 0.00009 1.97110 A22 2.15325 0.00002 0.00000 0.00017 0.00017 2.15342 A23 2.15868 -0.00001 0.00000 -0.00001 -0.00001 2.15867 A24 1.97126 -0.00001 0.00000 -0.00016 -0.00016 1.97110 D1 0.00374 -0.00001 0.00000 -0.00233 -0.00233 0.00141 D2 -3.14126 -0.00001 0.00000 -0.00073 -0.00073 3.14119 D3 -3.13745 -0.00001 0.00000 -0.00254 -0.00253 -3.13998 D4 0.00074 -0.00001 0.00000 -0.00093 -0.00093 -0.00020 D5 0.01462 0.00001 0.00000 -0.00647 -0.00647 0.00815 D6 -3.12789 0.00002 0.00000 -0.00575 -0.00575 -3.13363 D7 -3.12736 0.00001 0.00000 -0.00627 -0.00627 -3.13363 D8 0.01332 0.00002 0.00000 -0.00555 -0.00555 0.00777 D9 -0.03732 0.00000 0.00000 0.01810 0.01810 -0.01922 D10 3.09909 0.00001 0.00000 0.02103 0.02103 3.12013 D11 3.10751 0.00000 0.00000 0.01657 0.01657 3.12409 D12 -0.03926 0.00001 0.00000 0.01951 0.01951 -0.01975 D13 0.05189 0.00000 0.00000 -0.02475 -0.02475 0.02714 D14 -3.08533 0.00000 0.00000 -0.02681 -0.02681 -3.11215 D15 -3.08438 -0.00001 0.00000 -0.02777 -0.02777 -3.11215 D16 0.06158 -0.00001 0.00000 -0.02983 -0.02983 0.03175 D17 0.00488 0.00000 0.00000 -0.00234 -0.00234 0.00255 D18 -3.13557 0.00001 0.00000 -0.00273 -0.00273 -3.13830 D19 3.14100 0.00001 0.00000 0.00077 0.00077 -3.14142 D20 0.00054 0.00002 0.00000 0.00038 0.00038 0.00092 D21 -0.03670 0.00000 0.00000 0.01747 0.01747 -0.01923 D22 3.10870 -0.00001 0.00000 0.01539 0.01539 3.12408 D23 3.10065 0.00000 0.00000 0.01948 0.01948 3.12012 D24 -0.03714 -0.00001 0.00000 0.01739 0.01739 -0.01975 D25 0.00218 -0.00001 0.00000 -0.00126 -0.00126 0.00092 D26 -3.14147 0.00002 0.00000 0.00005 0.00005 -3.14142 D27 -3.13492 -0.00001 0.00000 -0.00338 -0.00338 -3.13830 D28 0.00462 0.00001 0.00000 -0.00207 -0.00207 0.00255 D29 0.00309 -0.00001 0.00000 -0.00168 -0.00168 0.00141 D30 -3.13754 -0.00001 0.00000 -0.00244 -0.00244 -3.13998 D31 3.14069 0.00000 0.00000 0.00051 0.00051 3.14120 D32 0.00005 0.00000 0.00000 -0.00025 -0.00025 -0.00020 Item Value Threshold Converged? 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 14:33:42 2018.