Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 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 -2.29358 0.99388 0. C -0.89842 0.99388 0. C -0.20088 2.20163 0. C -2.99096 2.20186 -0.00068 H -2.84334 0.04157 0.00045 H -0.34891 0.04137 0.00132 H 0.8988 2.20171 0.00063 H -4.09056 2.20204 -0.00086 C -2.29336 3.41007 -0.00168 H -2.60283 3.94366 -0.87598 H -2.60146 3.94659 0.87132 C -0.89853 3.41014 -0.0012 H -0.58979 3.94574 0.87213 H -0.58991 3.94477 -0.87517 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(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(3,7) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.3954 estimate D2E/DX2 ! ! R8 R(4,8) 1.0996 estimate D2E/DX2 ! ! R9 R(4,9) 1.3951 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3948 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,7) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9942 estimate D2E/DX2 ! ! A9 A(7,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A11 A(1,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(8,4,9) 119.992 estimate D2E/DX2 ! ! A13 A(4,9,10) 106.7279 estimate D2E/DX2 ! ! A14 A(4,9,11) 106.8386 estimate D2E/DX2 ! ! A15 A(4,9,12) 120.0047 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.827 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.7163 estimate D2E/DX2 ! ! A19 A(3,12,9) 119.994 estimate D2E/DX2 ! ! A20 A(3,12,13) 106.7712 estimate D2E/DX2 ! ! A21 A(3,12,14) 106.8116 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.7893 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.7488 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0149 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -179.9798 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0568 estimate D2E/DX2 ! ! D11 D(6,2,3,7) 0.041 estimate D2E/DX2 ! ! D12 D(6,2,3,12) -179.9777 estimate D2E/DX2 ! ! D13 D(2,3,12,9) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 121.52 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -121.4318 estimate D2E/DX2 ! ! D16 D(7,3,12,9) -179.9846 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -58.4987 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 58.5495 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 121.4696 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -121.4903 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -0.0376 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -58.5047 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 58.5354 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 179.9881 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 0.0131 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -121.4638 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 121.5099 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -121.4453 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 117.0778 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 0.0515 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 121.526 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 0.049 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -116.9772 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293578 0.993884 0.000000 2 6 0 -0.898418 0.993884 0.000000 3 6 0 -0.200880 2.201635 0.000000 4 6 0 -2.990960 2.201860 -0.000682 5 1 0 -2.843337 0.041567 0.000450 6 1 0 -0.348910 0.041371 0.001315 7 1 0 0.898800 2.201715 0.000634 8 1 0 -4.090564 2.202043 -0.000862 9 6 0 -2.293359 3.410066 -0.001678 10 1 0 -2.602835 3.943656 -0.875981 11 1 0 -2.601456 3.946585 0.871319 12 6 0 -0.898534 3.410144 -0.001199 13 1 0 -0.589791 3.945745 0.872133 14 1 0 -0.589915 3.944775 -0.875169 --------------------------------------------------------------------- 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 1.394829 2.416183 2.790080 0.000000 5 H 1.099610 2.165553 3.412986 2.165331 0.000000 6 H 2.165414 1.099655 2.165330 3.412938 2.494427 7 H 3.413229 2.165375 1.099680 3.889760 4.320860 8 H 2.165365 3.413128 3.889684 1.099604 2.494641 9 C 2.416183 2.789946 2.416356 1.395138 3.413102 10 H 3.092595 3.517604 3.093763 1.987623 4.006529 11 H 3.093935 3.518235 3.093027 1.989011 4.008252 12 C 2.790065 2.416260 1.395427 2.416236 3.889675 13 H 3.518095 3.093437 1.988414 3.093308 4.591395 14 H 3.517975 3.093356 1.988921 3.093138 4.591259 6 7 8 9 10 6 H 0.000000 7 H 2.494768 0.000000 8 H 4.320704 4.989364 0.000000 9 C 3.889601 3.413209 2.165471 0.000000 10 H 4.591041 4.008025 2.452017 1.070000 0.000000 11 H 4.591467 4.006801 2.453889 1.070000 1.747303 12 C 3.413316 2.165806 3.412999 1.394825 1.988598 13 H 4.007554 2.452969 4.007247 1.988125 2.666130 14 H 4.007851 2.453887 4.007003 1.987617 2.012921 11 12 13 14 11 H 0.000000 12 C 1.987209 0.000000 13 H 2.011665 1.070000 0.000000 14 H 2.663930 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267835 0.698468 -0.000049 2 6 0 1.268774 -0.696692 0.000370 3 6 0 0.061492 -1.395042 -0.000169 4 6 0 0.059390 1.395037 -0.000324 5 1 0 2.219782 1.248867 -0.000074 6 1 0 2.221657 -1.245559 -0.000191 7 1 0 0.062153 -2.494722 -0.000474 8 1 0 0.058467 2.494641 -0.000474 9 6 0 -1.148347 0.696623 0.000132 10 1 0 -1.682687 1.006002 0.874012 11 1 0 -1.684532 1.004098 -0.873289 12 6 0 -1.147486 -0.698201 0.000072 13 1 0 -1.682338 -1.007566 -0.873500 14 1 0 -1.682451 -1.006919 0.873803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4402081 5.3363764 2.7852613 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.395861151024 1.319912935826 -0.000092337750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.397634747650 -1.316556660581 0.000698419296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.116203820521 -2.636247867159 -0.000320123468 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 0.112230945498 2.636237891407 -0.000612972018 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.194780366012 2.360017315245 -0.000139445558 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.198322804540 -2.353765534958 -0.000360022716 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 H7 Shell 7 S 6 bf 19 - 19 0.117451352737 -4.714341797853 -0.000895020066 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 20 - 20 0.110487043796 4.714187611559 -0.000896275696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -2.170060892956 1.316427617271 0.000250155046 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.179817823175 1.901068267425 1.651643030569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -3.183304719212 1.897470039855 -1.650276664159 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -2.168434559834 -1.319409291351 0.000135452302 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 31 - 31 -3.179158444413 -1.904023297827 -1.650675207974 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.179371851698 -1.902800355913 1.651248045154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.5117810502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.891872983916E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14821 -0.98000 -0.96583 -0.79689 -0.77582 Alpha occ. eigenvalues -- -0.64208 -0.62051 -0.57549 -0.54827 -0.50742 Alpha occ. eigenvalues -- -0.49644 -0.46676 -0.42753 -0.42011 -0.40935 Alpha occ. eigenvalues -- -0.30142 Alpha virt. eigenvalues -- 0.01029 0.08050 0.15857 0.16060 0.18837 Alpha virt. eigenvalues -- 0.19358 0.19935 0.20359 0.21579 0.21805 Alpha virt. eigenvalues -- 0.22605 0.23020 0.23366 0.24072 0.24579 Alpha virt. eigenvalues -- 0.25497 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14821 -0.98000 -0.96583 -0.79689 -0.77582 1 1 C 1S 0.21571 0.49734 0.19718 0.32902 -0.21580 2 1PX -0.10608 -0.02379 -0.09716 -0.01591 -0.22550 3 1PY -0.03917 -0.10516 0.14305 0.22689 0.22475 4 1PZ 0.00001 0.00001 -0.00001 -0.00006 -0.00007 5 2 C 1S 0.21568 0.49774 -0.19641 -0.32850 -0.21643 6 1PX -0.10610 -0.02412 0.09696 0.01601 -0.22522 7 1PY 0.03905 0.10484 0.14335 0.22738 -0.22464 8 1PZ -0.00005 -0.00012 0.00005 0.00006 0.00002 9 3 C 1S 0.30817 0.17321 -0.45623 -0.10919 0.37489 10 1PX -0.06712 0.20859 0.04323 -0.33054 -0.04050 11 1PY 0.12175 0.05510 -0.00897 0.01026 -0.12449 12 1PZ 0.00003 0.00003 -0.00003 -0.00006 0.00000 13 4 C 1S 0.30841 0.17230 0.45652 0.10842 0.37497 14 1PX -0.06705 0.20876 -0.04286 0.33066 -0.03993 15 1PY -0.12186 -0.05475 -0.00901 0.01046 0.12448 16 1PZ 0.00007 0.00001 0.00009 -0.00007 0.00003 17 5 H 1S 0.05099 0.19154 0.08313 0.20423 -0.14568 18 6 H 1S 0.05098 0.19171 -0.08279 -0.20389 -0.14613 19 7 H 1S 0.08734 0.05369 -0.20177 -0.05733 0.24265 20 8 H 1S 0.08745 0.05331 0.20192 0.05684 0.24272 21 9 C 1S 0.47938 -0.25658 0.29326 -0.28591 -0.10617 22 1PX 0.06295 0.12696 0.08856 0.05154 0.21892 23 1PY -0.09415 0.07500 0.20254 -0.17739 0.20913 24 1PZ -0.00002 0.00003 0.00005 -0.00011 0.00010 25 10 H 1S 0.19175 -0.13674 0.13874 -0.17037 -0.07486 26 11 H 1S 0.19180 -0.13694 0.13843 -0.17013 -0.07538 27 12 C 1S 0.47918 -0.25604 -0.29404 0.28623 -0.10548 28 1PX 0.06277 0.12721 -0.08851 -0.05174 0.21908 29 1PY 0.09437 -0.07521 0.20207 -0.17695 -0.20926 30 1PZ -0.00002 0.00001 0.00005 -0.00007 -0.00003 31 13 H 1S 0.19169 -0.13658 -0.13902 0.17050 -0.07467 32 14 H 1S 0.19169 -0.13660 -0.13891 0.17038 -0.07477 6 7 8 9 10 O O O O O Eigenvalues -- -0.64208 -0.62051 -0.57549 -0.54827 -0.50742 1 1 C 1S 0.06029 0.00005 0.23443 -0.00503 -0.02097 2 1PX 0.29491 0.00036 0.18259 -0.20683 0.28741 3 1PY 0.16837 0.00002 0.12565 0.34526 0.02630 4 1PZ -0.00010 0.11050 0.00006 -0.00020 0.00005 5 2 C 1S 0.06030 0.00009 -0.23442 -0.00495 0.02112 6 1PX 0.29512 0.00026 -0.18271 -0.20639 -0.28804 7 1PY -0.16796 0.00001 0.12517 -0.34558 0.02662 8 1PZ -0.00011 0.11048 0.00003 0.00007 0.00012 9 3 C 1S 0.04746 -0.00005 0.23559 0.01024 0.09008 10 1PX 0.01510 -0.00017 -0.04925 0.40448 0.01169 11 1PY -0.34557 -0.00016 -0.23964 -0.01397 0.45522 12 1PZ -0.00024 0.19885 -0.00010 0.00037 0.00030 13 4 C 1S 0.04741 -0.00015 -0.23557 0.01033 -0.09015 14 1PX 0.01458 -0.00007 0.04960 0.40441 -0.01229 15 1PY 0.34571 0.00030 -0.23957 0.01484 0.45517 16 1PZ -0.00016 0.19899 0.00020 -0.00018 -0.00015 17 5 H 1S 0.24699 0.00023 0.27020 -0.00794 0.18339 18 6 H 1S 0.24698 0.00016 -0.27007 -0.00798 -0.18396 19 7 H 1S 0.24564 0.00005 0.28796 0.01573 -0.29316 20 8 H 1S 0.24570 0.00010 -0.28796 0.01600 0.29310 21 9 C 1S 0.00459 -0.00008 0.18345 -0.00459 -0.02051 22 1PX -0.26828 0.00005 -0.18202 -0.20477 -0.25469 23 1PY 0.17618 0.00029 0.06781 -0.36301 0.01281 24 1PZ -0.00028 0.53145 0.00023 -0.00020 -0.00014 25 10 H 1S 0.13159 0.28804 0.16331 -0.00485 0.08843 26 11 H 1S 0.13199 -0.28794 0.16318 -0.00402 0.08877 27 12 C 1S 0.00466 0.00023 -0.18342 -0.00463 0.02036 28 1PX -0.26799 -0.00018 0.18195 -0.20518 0.25410 29 1PY -0.17652 -0.00035 0.06826 0.36278 0.01243 30 1PZ -0.00038 0.53133 -0.00004 0.00082 0.00009 31 13 H 1S 0.13204 -0.28766 -0.16328 -0.00501 -0.08837 32 14 H 1S 0.13157 0.28820 -0.16331 -0.00395 -0.08823 11 12 13 14 15 O O O O O Eigenvalues -- -0.49644 -0.46676 -0.42753 -0.42011 -0.40935 1 1 C 1S -0.06408 0.00007 0.01036 -0.01390 -0.00003 2 1PX 0.30340 0.00014 -0.02538 -0.32795 0.00001 3 1PY 0.27285 -0.00088 0.35455 0.00956 0.00029 4 1PZ -0.00019 -0.10536 -0.00044 0.00009 0.57592 5 2 C 1S -0.06394 -0.00003 0.01028 0.01393 0.00021 6 1PX 0.30321 0.00017 -0.02664 0.32781 0.00000 7 1PY -0.27242 0.00086 -0.35463 0.00803 -0.00018 8 1PZ -0.00007 0.10534 0.00006 0.00014 0.57605 9 3 C 1S 0.01190 0.00010 -0.02267 0.01862 -0.00007 10 1PX -0.14233 -0.00048 0.03695 -0.37271 0.00002 11 1PY 0.03969 -0.00072 0.32280 0.03608 -0.00016 12 1PZ 0.00002 0.26602 0.00052 0.00010 0.35667 13 4 C 1S 0.01179 0.00025 -0.02256 -0.01871 0.00006 14 1PX -0.14238 -0.00065 0.03536 0.37282 -0.00010 15 1PY -0.03889 0.00010 -0.32299 0.03483 -0.00006 16 1PZ -0.00017 -0.26609 -0.00038 0.00014 0.35646 17 5 H 1S 0.26619 -0.00021 0.13787 -0.25093 0.00011 18 6 H 1S 0.26589 -0.00027 0.13648 0.25174 0.00000 19 7 H 1S -0.02219 0.00058 -0.29681 -0.01937 0.00001 20 8 H 1S -0.02147 0.00026 -0.29695 0.01775 -0.00007 21 9 C 1S 0.07989 0.00005 -0.00703 0.02119 -0.00002 22 1PX 0.33709 0.00009 -0.02338 -0.36882 0.00018 23 1PY -0.26650 0.00014 0.37439 -0.02960 -0.00006 24 1PZ -0.00018 -0.48772 -0.00070 0.00014 -0.14343 25 10 H 1S -0.15030 -0.30023 0.09848 0.15945 -0.10140 26 11 H 1S -0.15025 0.29993 0.09906 0.15971 0.10126 27 12 C 1S 0.08000 -0.00018 -0.00689 -0.02120 -0.00001 28 1PX 0.33716 0.00015 -0.02496 0.36878 -0.00007 29 1PY 0.26691 -0.00016 -0.37427 -0.03116 -0.00001 30 1PZ 0.00016 0.48789 0.00049 0.00010 -0.14341 31 13 H 1S -0.15051 -0.30030 0.09940 -0.15909 0.10132 32 14 H 1S -0.15023 0.30008 0.09991 -0.15898 -0.10132 16 17 18 19 20 O V V V V Eigenvalues -- -0.30142 0.01029 0.08050 0.15857 0.16060 1 1 C 1S -0.00003 0.00006 -0.00004 0.00327 -0.04381 2 1PX -0.00003 0.00006 0.00008 -0.05040 0.19737 3 1PY 0.00017 -0.00022 -0.00010 0.19172 -0.04538 4 1PZ 0.40212 -0.39455 -0.57103 -0.00013 0.00003 5 2 C 1S -0.00015 -0.00015 0.00025 -0.00285 -0.04385 6 1PX 0.00003 -0.00005 0.00004 0.04821 0.19775 7 1PY 0.00000 0.00000 -0.00007 0.19134 0.04730 8 1PZ -0.40192 -0.39441 0.57115 -0.00003 -0.00001 9 3 C 1S 0.00011 -0.00008 0.00002 0.06415 -0.12603 10 1PX 0.00007 -0.00005 -0.00004 -0.04440 0.42126 11 1PY 0.00029 -0.00022 0.00013 0.19880 -0.09083 12 1PZ -0.51056 0.57241 -0.40440 0.00025 0.00002 13 4 C 1S 0.00004 -0.00001 0.00001 -0.06297 -0.12640 14 1PX -0.00014 -0.00007 0.00000 0.04009 0.42133 15 1PY 0.00005 0.00013 0.00007 0.19802 0.09323 16 1PZ 0.51061 0.57254 0.40423 0.00013 0.00000 17 5 H 1S 0.00003 -0.00003 0.00002 -0.07977 -0.16580 18 6 H 1S 0.00009 0.00003 -0.00017 0.08137 -0.16517 19 7 H 1S -0.00009 0.00000 0.00002 0.20399 0.01181 20 8 H 1S -0.00003 0.00006 0.00001 -0.20415 0.00975 21 9 C 1S -0.00008 -0.00002 -0.00005 -0.12589 0.06377 22 1PX 0.00001 0.00009 0.00007 0.00350 0.39041 23 1PY 0.00013 -0.00011 0.00003 0.57052 0.09494 24 1PZ -0.18057 -0.03770 -0.00887 -0.00077 -0.00056 25 10 H 1S -0.15021 -0.08733 -0.07177 -0.11370 0.17617 26 11 H 1S 0.15014 0.08733 0.07178 -0.11473 0.17580 27 12 C 1S -0.00005 0.00000 -0.00004 0.12526 0.06522 28 1PX 0.00002 -0.00001 0.00000 -0.00789 0.39081 29 1PY -0.00016 -0.00005 0.00000 0.57143 -0.08896 30 1PZ 0.18049 -0.03764 0.00886 -0.00038 0.00004 31 13 H 1S -0.15009 0.08720 -0.07174 0.11226 0.17701 32 14 H 1S 0.15016 -0.08730 0.07179 0.11289 0.17704 21 22 23 24 25 V V V V V Eigenvalues -- 0.18837 0.19358 0.19935 0.20359 0.21579 1 1 C 1S -0.08096 -0.19178 -0.00051 -0.11991 -0.19674 2 1PX 0.21052 -0.00989 0.00168 0.39739 -0.00893 3 1PY -0.18890 0.50285 -0.00134 -0.08570 -0.10795 4 1PZ 0.00008 -0.00014 0.02044 0.00003 0.00002 5 2 C 1S 0.08053 0.19171 -0.00042 -0.11981 -0.19559 6 1PX -0.20932 0.00883 0.00057 0.39766 -0.00945 7 1PY -0.18889 0.50289 -0.00070 0.08727 0.10742 8 1PZ -0.00013 -0.00002 0.02041 -0.00005 0.00008 9 3 C 1S 0.09254 0.05327 0.00094 0.38540 -0.10628 10 1PX -0.45420 0.01321 -0.00062 0.13550 0.06297 11 1PY 0.02208 0.19047 0.00073 0.21540 0.40917 12 1PZ 0.00010 -0.00002 -0.07458 0.00043 0.00022 13 4 C 1S -0.09171 -0.05375 0.00118 0.38559 -0.10477 14 1PX 0.45460 -0.01341 0.00152 0.13492 0.06388 15 1PY 0.02221 0.19048 -0.00075 -0.21507 -0.40916 16 1PZ 0.00012 -0.00018 -0.07464 0.00023 0.00006 17 5 H 1S -0.03032 -0.10187 -0.00040 -0.21112 0.20230 18 6 H 1S 0.03002 0.10220 -0.00054 -0.21109 0.20138 19 7 H 1S -0.05729 0.15798 -0.00006 -0.08733 0.44690 20 8 H 1S 0.05712 -0.15764 -0.00015 -0.08762 0.44586 21 9 C 1S 0.10778 0.12898 -0.00018 -0.03639 -0.11935 22 1PX 0.38710 0.20299 0.00016 -0.20860 -0.00963 23 1PY 0.10725 -0.24805 0.00125 -0.03374 -0.02321 24 1PZ -0.00118 0.00066 0.44244 -0.00072 0.00008 25 10 H 1S 0.10331 0.08987 -0.38658 -0.06595 0.07883 26 11 H 1S 0.10169 0.09109 0.38613 -0.06756 0.07890 27 12 C 1S -0.10809 -0.12905 -0.00034 -0.03640 -0.11891 28 1PX -0.38748 -0.20227 -0.00069 -0.20793 -0.00883 29 1PY 0.10694 -0.24833 0.00133 0.03303 0.02327 30 1PZ -0.00077 0.00074 0.44216 -0.00156 -0.00046 31 13 H 1S -0.10309 -0.08960 0.38634 -0.06779 0.07858 32 14 H 1S -0.10155 -0.09084 -0.38596 -0.06522 0.07932 26 27 28 29 30 V V V V V Eigenvalues -- 0.21805 0.22605 0.23020 0.23366 0.24072 1 1 C 1S -0.37283 0.00021 -0.25064 -0.32985 0.06106 2 1PX 0.05809 0.00029 -0.11136 -0.15448 -0.42680 3 1PY -0.08155 0.00025 -0.20979 0.20040 -0.15695 4 1PZ 0.00008 -0.03367 -0.00011 -0.00006 0.00005 5 2 C 1S 0.37369 0.00062 -0.24991 0.33026 -0.06086 6 1PX -0.05800 0.00066 -0.11169 0.15438 0.42726 7 1PY -0.08213 -0.00051 0.20996 0.20029 -0.15654 8 1PZ -0.00031 0.03367 0.00026 -0.00020 -0.00002 9 3 C 1S -0.37122 -0.00060 0.23439 0.18352 0.16489 10 1PX -0.12889 0.00009 0.05315 -0.07266 0.08825 11 1PY 0.02046 0.00075 -0.12785 -0.26476 0.21188 12 1PZ 0.00006 -0.07105 -0.00017 0.00001 0.00012 13 4 C 1S 0.37141 -0.00031 0.23460 -0.18395 -0.16460 14 1PX 0.12851 0.00005 0.05295 0.07291 -0.08917 15 1PY 0.02205 -0.00070 0.12734 -0.26489 0.21145 16 1PZ 0.00001 0.07103 0.00020 0.00005 -0.00015 17 5 H 1S 0.28746 -0.00049 0.35279 0.25637 0.32887 18 6 H 1S -0.28826 -0.00119 0.35237 -0.25693 -0.32923 19 7 H 1S 0.29511 0.00106 -0.27223 -0.33421 0.06635 20 8 H 1S -0.29650 0.00081 -0.27192 0.33471 -0.06631 21 9 C 1S -0.09249 0.00051 -0.19126 0.07531 -0.09838 22 1PX -0.12562 -0.00080 0.05737 -0.03479 0.20836 23 1PY -0.01822 0.00001 -0.11571 0.12200 -0.01224 24 1PZ 0.00011 -0.47880 -0.00148 0.00003 0.00030 25 10 H 1S 0.01762 0.36297 0.16705 -0.09599 0.14809 26 11 H 1S 0.01764 -0.36405 0.16480 -0.09591 0.14874 27 12 C 1S 0.09320 0.00088 -0.19125 -0.07521 0.09720 28 1PX 0.12545 -0.00047 0.05776 0.03467 -0.20816 29 1PY -0.01829 -0.00046 0.11588 0.12195 -0.01182 30 1PZ -0.00053 0.47906 0.00124 0.00000 -0.00004 31 13 H 1S -0.01865 0.36287 0.16712 0.09591 -0.14759 32 14 H 1S -0.01781 -0.36459 0.16528 0.09588 -0.14750 31 32 V V Eigenvalues -- 0.24579 0.25497 1 1 C 1S -0.18422 0.04815 2 1PX -0.07398 -0.10251 3 1PY -0.15516 -0.12156 4 1PZ 0.00000 0.00001 5 2 C 1S -0.18432 -0.04832 6 1PX -0.07310 0.10258 7 1PY 0.15485 -0.12127 8 1PZ 0.00013 -0.00001 9 3 C 1S -0.02904 0.04181 10 1PX 0.24984 -0.09555 11 1PY -0.05146 0.20581 12 1PZ -0.00001 0.00010 13 4 C 1S -0.02978 -0.04195 14 1PX 0.24956 0.09555 15 1PY 0.05214 0.20608 16 1PZ -0.00001 0.00003 17 5 H 1S 0.22784 0.08243 18 6 H 1S 0.22703 -0.08220 19 7 H 1S -0.01840 0.11498 20 8 H 1S -0.01821 -0.11499 21 9 C 1S 0.36119 0.47924 22 1PX -0.06630 -0.06488 23 1PY 0.21014 -0.08667 24 1PZ 0.00038 -0.00022 25 10 H 1S -0.26400 -0.28081 26 11 H 1S -0.26337 -0.28125 27 12 C 1S 0.36176 -0.47890 28 1PX -0.06685 0.06508 29 1PY -0.21006 -0.08681 30 1PZ -0.00026 -0.00012 31 13 H 1S -0.26452 0.28082 32 14 H 1S -0.26418 0.28092 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10209 2 1PX 0.06002 1.03662 3 1PY 0.03397 0.03573 0.99865 4 1PZ -0.00003 0.00000 0.00003 1.03340 5 2 C 1S 0.29247 -0.00753 -0.49236 0.00022 1.10207 6 1PX -0.00823 0.10336 -0.00422 0.00000 0.06005 7 1PY 0.49238 0.00527 -0.64420 0.00023 -0.03388 8 1PZ -0.00008 -0.00001 0.00013 0.34250 0.00016 9 3 C 1S 0.00146 0.00715 0.00563 0.00000 0.29154 10 1PX -0.00093 0.01124 0.01959 -0.00002 0.42638 11 1PY -0.00812 -0.01074 0.01396 -0.00002 0.25065 12 1PZ -0.00003 0.00001 0.00009 -0.01190 0.00046 13 4 C 1S 0.29147 -0.42848 0.23719 -0.00010 0.00146 14 1PX 0.42672 -0.46026 0.33167 -0.00020 -0.00093 15 1PY -0.24998 0.31562 -0.08000 0.00025 0.00811 16 1PZ 0.00004 -0.00020 0.00036 0.92128 -0.00001 17 5 H 1S 0.56715 0.69529 0.40016 -0.00002 -0.01837 18 6 H 1S -0.01836 0.00245 0.02060 -0.00005 0.56710 19 7 H 1S 0.04307 -0.00016 -0.06523 0.00003 -0.01872 20 8 H 1S -0.01871 0.02043 -0.01051 0.00003 0.04306 21 9 C 1S 0.00143 0.00524 0.00526 -0.00006 -0.02607 22 1PX -0.01058 0.02427 -0.01506 0.00008 -0.01947 23 1PY 0.00575 0.01328 0.00893 -0.00005 0.01505 24 1PZ 0.00002 -0.00004 -0.00003 -0.09020 0.00001 25 10 H 1S 0.02728 -0.03251 0.02041 -0.11065 0.00527 26 11 H 1S 0.02731 -0.03262 0.02052 0.11057 0.00527 27 12 C 1S -0.02608 0.01830 0.00637 -0.00002 0.00143 28 1PX -0.01947 0.00395 0.01851 -0.00001 -0.01057 29 1PY -0.01508 0.02358 -0.01959 -0.00001 -0.00576 30 1PZ 0.00001 -0.00001 -0.00001 -0.00541 -0.00005 31 13 H 1S 0.00527 -0.00168 -0.00111 -0.00442 0.02733 32 14 H 1S 0.00528 -0.00168 -0.00112 0.00440 0.02723 6 7 8 9 10 6 1PX 1.03674 7 1PY -0.03568 0.99856 8 1PZ -0.00004 -0.00001 1.03335 9 3 C 1S -0.42816 -0.23785 -0.00026 1.10513 10 1PX -0.45920 -0.33222 -0.00028 0.00293 0.97543 11 1PY -0.31619 -0.08092 -0.00042 -0.06961 0.00734 12 1PZ -0.00023 -0.00025 0.92131 -0.00010 -0.00007 13 4 C 1S 0.00716 -0.00563 0.00000 -0.03122 0.00770 14 1PX 0.01126 -0.01960 0.00001 0.00766 -0.03532 15 1PY 0.01074 0.01394 0.00001 0.02245 -0.00634 16 1PZ 0.00002 0.00000 -0.01186 0.00006 0.00007 17 5 H 1S 0.00247 -0.02062 -0.00001 0.04247 0.05720 18 6 H 1S 0.69593 -0.39911 -0.00025 -0.01927 -0.01735 19 7 H 1S 0.02042 0.01054 0.00003 0.56971 -0.00478 20 8 H 1S -0.00025 0.06522 0.00001 0.01209 -0.00276 21 9 C 1S 0.01830 -0.00634 0.00003 0.00791 -0.00961 22 1PX 0.00400 -0.01847 0.00003 -0.01110 0.01582 23 1PY -0.02354 -0.01964 -0.00009 -0.00219 -0.00736 24 1PZ 0.00000 0.00002 -0.00543 -0.00004 0.00003 25 10 H 1S -0.00168 0.00111 0.00439 0.02836 -0.03471 26 11 H 1S -0.00167 0.00112 -0.00439 0.02841 -0.03471 27 12 C 1S 0.00526 -0.00525 0.00002 0.25236 -0.36978 28 1PX 0.02426 0.01508 0.00001 0.46384 -0.50533 29 1PY -0.01328 0.00892 0.00001 -0.22329 0.30866 30 1PZ 0.00001 0.00003 -0.09012 0.00000 0.00000 31 13 H 1S -0.03252 -0.02052 0.11050 0.00995 -0.01829 32 14 H 1S -0.03250 -0.02047 -0.11059 0.00993 -0.01822 11 12 13 14 15 11 1PY 1.04978 12 1PZ -0.00002 0.99639 13 4 C 1S -0.02245 0.00002 1.10508 14 1PX 0.00626 0.00006 0.00288 0.97548 15 1PY 0.01448 -0.00009 0.06960 -0.00743 1.04977 16 1PZ 0.00014 -0.32955 -0.00006 0.00004 -0.00002 17 5 H 1S 0.03150 0.00005 -0.01927 -0.01737 0.01389 18 6 H 1S -0.01391 -0.00010 0.04247 0.05726 -0.03142 19 7 H 1S -0.80070 -0.00021 0.01209 -0.00276 -0.00676 20 8 H 1S 0.00675 -0.00003 0.56969 -0.00590 0.80071 21 9 C 1S -0.00255 0.00004 0.25244 -0.36947 -0.23017 22 1PX 0.00583 -0.00004 0.46361 -0.50431 -0.34827 23 1PY 0.01195 0.00004 0.22393 -0.30920 -0.07354 24 1PZ -0.00005 0.03394 -0.00043 0.00054 0.00028 25 10 H 1S 0.01914 0.03598 0.01003 -0.01839 -0.00407 26 11 H 1S 0.01917 -0.03593 0.00991 -0.01819 -0.00409 27 12 C 1S 0.22960 0.00008 0.00792 -0.00962 0.00254 28 1PX 0.34763 0.00011 -0.01109 0.01581 -0.00583 29 1PY -0.07268 -0.00011 0.00219 0.00735 0.01196 30 1PZ -0.00005 0.18428 0.00003 -0.00005 -0.00001 31 13 H 1S 0.00405 -0.04866 0.02835 -0.03462 -0.01920 32 14 H 1S 0.00404 0.04864 0.02841 -0.03472 -0.01920 16 17 18 19 20 16 1PZ 0.99636 17 5 H 1S 0.00001 0.85934 18 6 H 1S 0.00007 -0.01426 0.85934 19 7 H 1S -0.00002 -0.01294 -0.01381 0.86361 20 8 H 1S -0.00018 -0.01380 -0.01293 0.01086 0.86362 21 9 C 1S 0.00007 0.03742 0.01160 0.03871 -0.02320 22 1PX 0.00011 0.06411 0.00539 0.00869 -0.02409 23 1PY 0.00009 0.02976 -0.00612 -0.07090 -0.01388 24 1PZ 0.18441 -0.00007 -0.00001 0.00004 0.00001 25 10 H 1S 0.04881 -0.00443 0.00729 -0.00553 -0.00487 26 11 H 1S -0.04861 -0.00446 0.00732 -0.00551 -0.00493 27 12 C 1S -0.00001 0.01160 0.03743 -0.02321 0.03872 28 1PX 0.00000 0.00538 0.06419 -0.02414 0.00860 29 1PY -0.00002 0.00613 -0.02969 0.01386 0.07094 30 1PZ 0.03389 0.00000 0.00002 0.00001 -0.00001 31 13 H 1S -0.03588 0.00730 -0.00447 -0.00489 -0.00552 32 14 H 1S 0.03594 0.00730 -0.00443 -0.00489 -0.00551 21 22 23 24 25 21 9 C 1S 1.03131 22 1PX -0.04717 1.08122 23 1PY 0.02727 -0.03608 1.02071 24 1PZ 0.00001 -0.00002 -0.00011 1.14699 25 10 H 1S 0.48756 -0.43307 0.24748 0.68232 0.84969 26 11 H 1S 0.48755 -0.43412 0.24683 -0.68193 0.02644 27 12 C 1S 0.22100 0.05224 -0.45931 0.00017 0.00351 28 1PX 0.05167 0.10371 -0.05312 -0.00002 -0.00346 29 1PY 0.45939 0.05411 -0.70862 0.00026 0.01503 30 1PZ -0.00001 -0.00007 0.00007 0.06481 -0.01200 31 13 H 1S 0.00352 -0.00344 -0.01508 0.01197 0.04444 32 14 H 1S 0.00362 -0.00355 -0.01516 -0.01187 -0.03340 26 27 28 29 30 26 11 H 1S 0.84968 27 12 C 1S 0.00363 1.03135 28 1PX -0.00357 -0.04712 1.08105 29 1PY 0.01521 -0.02738 0.03615 1.02076 30 1PZ 0.01185 0.00000 0.00003 -0.00008 1.14699 31 13 H 1S -0.03331 0.48761 -0.43328 -0.24779 -0.68210 32 14 H 1S 0.04436 0.48758 -0.43320 -0.24765 0.68220 31 32 31 13 H 1S 0.84974 32 14 H 1S 0.02643 0.84970 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10209 2 1PX 0.00000 1.03662 3 1PY 0.00000 0.00000 0.99865 4 1PZ 0.00000 0.00000 0.00000 1.03340 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10207 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03674 7 1PY 0.00000 0.99856 8 1PZ 0.00000 0.00000 1.03335 9 3 C 1S 0.00000 0.00000 0.00000 1.10513 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97543 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04978 12 1PZ 0.00000 0.99639 13 4 C 1S 0.00000 0.00000 1.10508 14 1PX 0.00000 0.00000 0.00000 0.97548 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04977 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99636 17 5 H 1S 0.00000 0.85934 18 6 H 1S 0.00000 0.00000 0.85934 19 7 H 1S 0.00000 0.00000 0.00000 0.86361 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86362 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.03131 22 1PX 0.00000 1.08122 23 1PY 0.00000 0.00000 1.02071 24 1PZ 0.00000 0.00000 0.00000 1.14699 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.84969 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.84968 27 12 C 1S 0.00000 1.03135 28 1PX 0.00000 0.00000 1.08105 29 1PY 0.00000 0.00000 0.00000 1.02076 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.14699 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.84974 32 14 H 1S 0.00000 0.84970 Gross orbital populations: 1 1 1 C 1S 1.10209 2 1PX 1.03662 3 1PY 0.99865 4 1PZ 1.03340 5 2 C 1S 1.10207 6 1PX 1.03674 7 1PY 0.99856 8 1PZ 1.03335 9 3 C 1S 1.10513 10 1PX 0.97543 11 1PY 1.04978 12 1PZ 0.99639 13 4 C 1S 1.10508 14 1PX 0.97548 15 1PY 1.04977 16 1PZ 0.99636 17 5 H 1S 0.85934 18 6 H 1S 0.85934 19 7 H 1S 0.86361 20 8 H 1S 0.86362 21 9 C 1S 1.03131 22 1PX 1.08122 23 1PY 1.02071 24 1PZ 1.14699 25 10 H 1S 0.84969 26 11 H 1S 0.84968 27 12 C 1S 1.03135 28 1PX 1.08105 29 1PY 1.02076 30 1PZ 1.14699 31 13 H 1S 0.84974 32 14 H 1S 0.84970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.170757 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.170721 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.126725 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.126699 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859341 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859344 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863607 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863624 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.280234 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849688 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849680 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280140 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.849739 0.000000 14 H 0.000000 0.849700 Mulliken charges: 1 1 C -0.170757 2 C -0.170721 3 C -0.126725 4 C -0.126699 5 H 0.140659 6 H 0.140656 7 H 0.136393 8 H 0.136376 9 C -0.280234 10 H 0.150312 11 H 0.150320 12 C -0.280140 13 H 0.150261 14 H 0.150300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030099 2 C -0.030065 3 C 0.009668 4 C 0.009678 9 C 0.020398 12 C 0.020420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9654 Y= -0.0003 Z= -0.0001 Tot= 0.9654 N-N= 1.355117810502D+02 E-N=-2.307825024872D+02 KE=-1.989843289798D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.148214 -1.152949 2 O -0.979996 -0.982282 3 O -0.965830 -0.965050 4 O -0.796889 -0.781378 5 O -0.775822 -0.758472 6 O -0.642077 -0.625986 7 O -0.620506 -0.610337 8 O -0.575488 -0.607442 9 O -0.548274 -0.462989 10 O -0.507417 -0.493480 11 O -0.496436 -0.478026 12 O -0.466759 -0.474791 13 O -0.427533 -0.412204 14 O -0.420106 -0.400664 15 O -0.409355 -0.412044 16 O -0.301424 -0.331122 17 V 0.010287 -0.271105 18 V 0.080496 -0.225202 19 V 0.158572 -0.170910 20 V 0.160604 -0.180398 21 V 0.188375 -0.139984 22 V 0.193584 -0.158544 23 V 0.199349 -0.233099 24 V 0.203591 -0.182391 25 V 0.215785 -0.218132 26 V 0.218048 -0.239754 27 V 0.226054 -0.202338 28 V 0.230197 -0.230445 29 V 0.233657 -0.203495 30 V 0.240724 -0.167753 31 V 0.245791 -0.195193 32 V 0.254973 -0.203048 Total kinetic energy from orbitals=-1.989843289798D+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 -0.075667145 0.027051074 -0.000055545 2 6 0.075627409 0.026923951 0.000127327 3 6 0.026217561 -0.131526365 0.000006197 4 6 -0.026304986 -0.131890667 0.000157419 5 1 0.003400774 0.005075516 -0.000000978 6 1 -0.003389067 0.005093088 -0.000041141 7 1 -0.005386875 -0.000008005 -0.000004810 8 1 0.005334569 -0.000021884 0.000017833 9 6 -0.086198532 0.050897921 -0.000017320 10 1 -0.019045701 0.024461957 -0.024210837 11 1 -0.019238062 0.024433071 0.024138522 12 6 0.086345965 0.050672694 -0.000089191 13 1 0.019112082 0.024451123 0.024145417 14 1 0.019192008 0.024386526 -0.024172893 ------------------------------------------------------------------- Cartesian Forces: Max 0.131890667 RMS 0.042354028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158463015 RMS 0.029767425 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04425 0.04676 0.06620 Eigenvalues --- 0.06829 0.10959 0.10964 0.11004 0.13219 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22188 0.33718 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42159 0.42249 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.15209998D-01 EMin= 2.15195106D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.05773738 RMS(Int)= 0.00073869 Iteration 2 RMS(Cart)= 0.00094435 RMS(Int)= 0.00025299 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00025299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.05926 0.00000 0.05984 0.05941 2.69588 R2 2.63584 -0.03432 0.00000 -0.04177 -0.04199 2.59385 R3 2.07796 -0.00610 0.00000 -0.00876 -0.00876 2.06920 R4 2.63562 -0.03422 0.00000 -0.04166 -0.04189 2.59374 R5 2.07805 -0.00611 0.00000 -0.00877 -0.00877 2.06927 R6 2.07809 -0.00539 0.00000 -0.00774 -0.00774 2.07035 R7 2.63697 0.10309 0.00000 0.11904 0.11925 2.75622 R8 2.07795 -0.00533 0.00000 -0.00766 -0.00766 2.07029 R9 2.63643 0.10341 0.00000 0.11933 0.11953 2.75596 R10 2.02201 0.03749 0.00000 0.05000 0.05000 2.07200 R11 2.02201 0.03748 0.00000 0.04999 0.04999 2.07200 R12 2.63584 0.15846 0.00000 0.18421 0.18465 2.82049 R13 2.02201 0.03746 0.00000 0.04996 0.04996 2.07196 R14 2.02201 0.03746 0.00000 0.04996 0.04996 2.07197 A1 2.09437 0.02018 0.00000 0.02064 0.01988 2.11425 A2 2.09435 -0.01051 0.00000 -0.01132 -0.01094 2.08340 A3 2.09447 -0.00967 0.00000 -0.00932 -0.00894 2.08553 A4 2.09455 0.02018 0.00000 0.02061 0.01985 2.11440 A5 2.09406 -0.01050 0.00000 -0.01127 -0.01089 2.08317 A6 2.09458 -0.00968 0.00000 -0.00935 -0.00897 2.08561 A7 2.09462 -0.00577 0.00000 -0.01064 -0.01058 2.08404 A8 2.09429 0.01151 0.00000 0.02124 0.02112 2.11542 A9 2.09427 -0.00575 0.00000 -0.01060 -0.01054 2.08373 A10 2.09453 -0.00575 0.00000 -0.01065 -0.01059 2.08394 A11 2.09440 0.01146 0.00000 0.02119 0.02108 2.11547 A12 2.09426 -0.00571 0.00000 -0.01055 -0.01049 2.08377 A13 1.86275 0.00746 0.00000 0.00718 0.00727 1.87002 A14 1.86468 0.00725 0.00000 0.00666 0.00676 1.87145 A15 2.09448 -0.03169 0.00000 -0.04187 -0.04100 2.05348 A16 1.91063 -0.01060 0.00000 -0.02564 -0.02588 1.88475 A17 1.86448 0.01359 0.00000 0.02556 0.02533 1.88982 A18 1.86255 0.01384 0.00000 0.02620 0.02596 1.88852 A19 2.09429 -0.03164 0.00000 -0.04182 -0.04094 2.05335 A20 1.86351 0.00735 0.00000 0.00692 0.00701 1.87052 A21 1.86421 0.00730 0.00000 0.00677 0.00687 1.87109 A22 1.86382 0.01369 0.00000 0.02583 0.02560 1.88943 A23 1.86312 0.01375 0.00000 0.02601 0.02578 1.88890 A24 1.91063 -0.01060 0.00000 -0.02563 -0.02587 1.88476 D1 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 D2 3.14078 0.00002 0.00000 0.00008 0.00008 3.14086 D3 -3.14112 -0.00001 0.00000 -0.00006 -0.00006 -3.14118 D4 -0.00091 0.00002 0.00000 0.00008 0.00007 -0.00083 D5 3.14140 0.00000 0.00000 -0.00001 -0.00002 3.14139 D6 0.00026 0.00001 0.00000 0.00000 0.00000 0.00026 D7 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D8 -3.14124 0.00001 0.00000 0.00001 0.00001 -3.14123 D9 3.14093 -0.00001 0.00000 0.00002 0.00002 3.14094 D10 -0.00099 0.00002 0.00000 0.00009 0.00009 -0.00090 D11 0.00072 -0.00003 0.00000 -0.00012 -0.00012 0.00060 D12 -3.14120 -0.00001 0.00000 -0.00004 -0.00004 -3.14124 D13 0.00060 -0.00003 0.00000 -0.00008 -0.00008 0.00051 D14 2.12092 0.00247 0.00000 0.01129 0.01140 2.13232 D15 -2.11938 -0.00255 0.00000 -0.01155 -0.01166 -2.13105 D16 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14133 D17 -1.02100 0.00249 0.00000 0.01137 0.01148 -1.00952 D18 1.02188 -0.00253 0.00000 -0.01148 -0.01159 1.01030 D19 2.12004 0.00246 0.00000 0.01126 0.01136 2.13140 D20 -2.12041 -0.00254 0.00000 -0.01153 -0.01164 -2.13205 D21 -0.00066 0.00002 0.00000 0.00005 0.00005 -0.00060 D22 -1.02110 0.00247 0.00000 0.01127 0.01138 -1.00972 D23 1.02164 -0.00253 0.00000 -0.01152 -0.01163 1.01001 D24 3.14138 0.00003 0.00000 0.00007 0.00007 3.14145 D25 0.00023 0.00000 0.00000 -0.00001 0.00000 0.00022 D26 -2.11994 0.00063 0.00000 -0.00206 -0.00192 -2.12187 D27 2.12075 -0.00064 0.00000 0.00202 0.00189 2.12263 D28 -2.11962 0.00061 0.00000 -0.00212 -0.00199 -2.12161 D29 2.04339 0.00124 0.00000 -0.00418 -0.00391 2.03948 D30 0.00090 -0.00003 0.00000 -0.00010 -0.00010 0.00080 D31 2.12103 -0.00064 0.00000 0.00201 0.00187 2.12290 D32 0.00086 -0.00001 0.00000 -0.00005 -0.00005 0.00081 D33 -2.04164 -0.00128 0.00000 0.00403 0.00376 -2.03788 Item Value Threshold Converged? Maximum Force 0.158463 0.000450 NO RMS Force 0.029767 0.000300 NO Maximum Displacement 0.157929 0.001800 NO RMS Displacement 0.057611 0.001200 NO Predicted change in Energy=-5.576817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309317 0.983756 0.000060 2 6 0 -0.882719 0.983767 0.000057 3 6 0 -0.172814 2.158466 -0.000028 4 6 0 -3.019094 2.158602 -0.000624 5 1 0 -2.846343 0.029516 0.000522 6 1 0 -0.345881 0.029379 0.001312 7 1 0 0.922265 2.125215 0.000593 8 1 0 -4.114139 2.125397 -0.000799 9 6 0 -2.342205 3.450391 -0.001702 10 1 0 -2.685832 3.994606 -0.889377 11 1 0 -2.685028 3.997352 0.884591 12 6 0 -0.849668 3.450431 -0.001237 13 1 0 -0.506480 3.996522 0.885430 14 1 0 -0.506481 3.995529 -0.888519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426598 0.000000 3 C 2.438153 1.372547 0.000000 4 C 1.372607 2.438101 2.846280 0.000000 5 H 1.094975 2.183211 3.417628 2.136084 0.000000 6 H 2.183098 1.095013 2.136110 3.417553 2.500462 7 H 3.427251 2.135620 1.095584 3.941501 4.312118 8 H 2.135586 3.427156 3.941464 1.095548 2.449495 9 C 2.466855 2.866067 2.524942 1.458389 3.457824 10 H 3.161974 3.620423 3.236914 2.066847 4.066894 11 H 3.163118 3.621107 3.236552 2.067899 4.068331 12 C 2.866194 2.466886 1.458529 2.524923 3.960982 13 H 3.620892 3.162616 2.067322 3.236707 4.689900 14 H 3.620852 3.162568 2.067741 3.236647 4.689841 6 7 8 9 10 6 H 0.000000 7 H 2.449638 0.000000 8 H 4.311968 5.036404 0.000000 9 C 3.960889 3.523189 2.212546 0.000000 10 H 4.689534 4.159931 2.514672 1.096456 0.000000 11 H 4.690053 4.159196 2.516046 1.096453 1.773970 12 C 3.457948 2.212678 3.523136 1.492538 2.111023 13 H 4.067639 2.515162 4.159533 2.110722 2.810608 14 H 4.067916 2.515931 4.159403 2.110332 2.179351 11 12 13 14 11 H 0.000000 12 C 2.110062 0.000000 13 H 2.178549 1.096436 0.000000 14 H 2.808912 1.096438 1.773949 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275774 0.712803 -0.000037 2 6 0 1.275158 -0.713794 0.000338 3 6 0 0.100158 -1.423202 -0.000152 4 6 0 0.101228 1.423078 -0.000298 5 1 0 2.230241 1.249424 -0.000022 6 1 0 2.229319 -1.251037 -0.000160 7 1 0 0.132945 -2.518295 -0.000465 8 1 0 0.134897 2.518109 -0.000386 9 6 0 -1.190848 0.746737 0.000121 10 1 0 -1.735491 1.090826 0.887355 11 1 0 -1.737090 1.089560 -0.886614 12 6 0 -1.191520 -0.745801 0.000046 13 1 0 -1.737183 -1.088989 -0.886885 14 1 0 -1.737338 -1.088525 0.887064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1530353 5.1219268 2.6542927 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.5291016906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000009 0.000549 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.411168727351E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0021 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 -0.040145921 0.019298203 -0.000047734 2 6 0.040126587 0.019207605 0.000107715 3 6 -0.003551203 -0.058727571 -0.000033837 4 6 0.003539364 -0.058873986 0.000072080 5 1 0.003832880 0.001801096 0.000002404 6 1 -0.003824049 0.001818036 -0.000034683 7 1 -0.004421312 0.003846453 -0.000007690 8 1 0.004397574 0.003846007 0.000014118 9 6 -0.023592517 0.015139865 0.000018229 10 1 -0.006044506 0.009434313 -0.007079492 11 1 -0.006171422 0.009373734 0.007043014 12 6 0.023625914 0.015044444 -0.000047489 13 1 0.006086529 0.009416433 0.007058818 14 1 0.006142081 0.009375368 -0.007065452 ------------------------------------------------------------------- Cartesian Forces: Max 0.058873986 RMS 0.017782020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041694161 RMS 0.009962962 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.81D-02 DEPred=-5.58D-02 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0532D-01 Trust test= 8.62D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04533 0.04766 0.06604 Eigenvalues --- 0.06856 0.10719 0.10752 0.10825 0.13003 Eigenvalues --- 0.15931 0.16000 0.16000 0.16000 0.21884 Eigenvalues --- 0.22000 0.22094 0.33630 0.33720 0.33722 Eigenvalues --- 0.33727 0.37230 0.37230 0.37230 0.37650 Eigenvalues --- 0.42308 0.42871 0.44764 0.46432 0.46465 Eigenvalues --- 0.62651 RFO step: Lambda=-5.59869000D-03 EMin= 2.15198121D-02 Quartic linear search produced a step of 0.63176. Iteration 1 RMS(Cart)= 0.03649245 RMS(Int)= 0.00063338 Iteration 2 RMS(Cart)= 0.00068317 RMS(Int)= 0.00034574 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00034574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69588 0.02249 0.03753 0.01433 0.05125 2.74713 R2 2.59385 -0.02520 -0.02653 -0.05081 -0.07765 2.51620 R3 2.06920 -0.00345 -0.00553 -0.00793 -0.01347 2.05574 R4 2.59374 -0.02515 -0.02646 -0.05073 -0.07751 2.51623 R5 2.06927 -0.00346 -0.00554 -0.00797 -0.01351 2.05576 R6 2.07035 -0.00454 -0.00489 -0.01409 -0.01898 2.05137 R7 2.75622 0.03269 0.07533 0.00341 0.07900 2.83522 R8 2.07029 -0.00451 -0.00484 -0.01405 -0.01889 2.05140 R9 2.75596 0.03280 0.07551 0.00342 0.07919 2.83515 R10 2.07200 0.01231 0.03158 0.00499 0.03657 2.10857 R11 2.07200 0.01230 0.03158 0.00495 0.03653 2.10853 R12 2.82049 0.04169 0.11665 -0.02446 0.09280 2.91329 R13 2.07196 0.01230 0.03156 0.00500 0.03656 2.10853 R14 2.07197 0.01230 0.03156 0.00499 0.03655 2.10852 A1 2.11425 0.00448 0.01256 -0.01201 -0.00055 2.11370 A2 2.08340 -0.00478 -0.00691 -0.01800 -0.02437 2.05904 A3 2.08553 0.00030 -0.00565 0.03001 0.02491 2.11044 A4 2.11440 0.00446 0.01254 -0.01212 -0.00067 2.11373 A5 2.08317 -0.00476 -0.00688 -0.01784 -0.02417 2.05901 A6 2.08561 0.00029 -0.00567 0.02996 0.02484 2.11045 A7 2.08404 0.00036 -0.00668 0.02460 0.01802 2.10206 A8 2.11542 0.00696 0.01334 0.02650 0.03962 2.15504 A9 2.08373 -0.00732 -0.00666 -0.05109 -0.05764 2.02609 A10 2.08394 0.00037 -0.00669 0.02463 0.01805 2.10200 A11 2.11547 0.00695 0.01332 0.02650 0.03960 2.15507 A12 2.08377 -0.00732 -0.00663 -0.05113 -0.05765 2.02612 A13 1.87002 0.00386 0.00459 0.01868 0.02335 1.89337 A14 1.87145 0.00375 0.00427 0.01774 0.02213 1.89358 A15 2.05348 -0.01144 -0.02590 -0.01447 -0.03905 2.01443 A16 1.88475 -0.00439 -0.01635 -0.03170 -0.04824 1.83652 A17 1.88982 0.00409 0.01600 0.00292 0.01887 1.90868 A18 1.88852 0.00423 0.01640 0.00403 0.02036 1.90888 A19 2.05335 -0.01141 -0.02586 -0.01439 -0.03894 2.01440 A20 1.87052 0.00381 0.00443 0.01835 0.02287 1.89339 A21 1.87109 0.00378 0.00434 0.01794 0.02239 1.89347 A22 1.88943 0.00414 0.01618 0.00330 0.01942 1.90885 A23 1.88890 0.00418 0.01629 0.00369 0.01990 1.90880 A24 1.88476 -0.00439 -0.01634 -0.03169 -0.04822 1.83655 D1 0.00051 -0.00001 -0.00003 -0.00074 -0.00077 -0.00026 D2 3.14086 0.00002 0.00005 0.00065 0.00069 3.14155 D3 -3.14118 -0.00001 -0.00004 -0.00048 -0.00052 3.14148 D4 -0.00083 0.00002 0.00005 0.00091 0.00094 0.00010 D5 3.14139 -0.00001 -0.00001 0.00042 0.00040 -3.14140 D6 0.00026 0.00000 0.00000 0.00020 0.00019 0.00045 D7 -0.00011 0.00000 -0.00001 0.00016 0.00015 0.00004 D8 -3.14123 0.00000 0.00000 -0.00006 -0.00007 -3.14130 D9 3.14094 0.00000 0.00001 0.00053 0.00054 3.14148 D10 -0.00090 0.00002 0.00006 0.00089 0.00096 0.00006 D11 0.00060 -0.00002 -0.00007 -0.00083 -0.00093 -0.00033 D12 -3.14124 -0.00001 -0.00002 -0.00047 -0.00050 3.14144 D13 0.00051 -0.00002 -0.00005 -0.00052 -0.00057 -0.00006 D14 2.13232 0.00064 0.00720 0.00879 0.01600 2.14833 D15 -2.13105 -0.00070 -0.00737 -0.01000 -0.01740 -2.14844 D16 -3.14133 0.00000 0.00000 -0.00014 -0.00015 -3.14148 D17 -1.00952 0.00066 0.00725 0.00916 0.01642 -0.99310 D18 1.01030 -0.00068 -0.00732 -0.00962 -0.01698 0.99332 D19 2.13140 0.00064 0.00718 0.00917 0.01635 2.14775 D20 -2.13205 -0.00070 -0.00735 -0.00957 -0.01696 -2.14901 D21 -0.00060 0.00001 0.00003 0.00015 0.00018 -0.00042 D22 -1.00972 0.00064 0.00719 0.00893 0.01612 -0.99360 D23 1.01001 -0.00069 -0.00734 -0.00981 -0.01719 0.99283 D24 3.14145 0.00001 0.00004 -0.00009 -0.00004 3.14141 D25 0.00022 0.00000 0.00000 0.00000 -0.00001 0.00021 D26 -2.12187 -0.00037 -0.00122 -0.01696 -0.01810 -2.13996 D27 2.12263 0.00036 0.00119 0.01672 0.01783 2.14046 D28 -2.12161 -0.00038 -0.00126 -0.01703 -0.01822 -2.13983 D29 2.03948 -0.00075 -0.00247 -0.03399 -0.03631 2.00318 D30 0.00080 -0.00002 -0.00006 -0.00031 -0.00038 0.00042 D31 2.12290 0.00035 0.00118 0.01669 0.01778 2.14068 D32 0.00081 -0.00002 -0.00003 -0.00027 -0.00031 0.00050 D33 -2.03788 0.00071 0.00238 0.03342 0.03562 -2.00226 Item Value Threshold Converged? Maximum Force 0.041694 0.000450 NO RMS Force 0.009963 0.000300 NO Maximum Displacement 0.098353 0.001800 NO RMS Displacement 0.036430 0.001200 NO Predicted change in Energy=-7.132902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322887 0.973201 0.000152 2 6 0 -0.869167 0.973159 0.000518 3 6 0 -0.181204 2.113193 -0.000173 4 6 0 -3.010753 2.113277 -0.000595 5 1 0 -2.833195 0.012472 0.000647 6 1 0 -0.358936 0.012374 0.001175 7 1 0 0.904261 2.100500 0.000219 8 1 0 -4.096231 2.100598 -0.000680 9 6 0 -2.366778 3.468336 -0.001671 10 1 0 -2.736433 4.034944 -0.888992 11 1 0 -2.737075 4.036885 0.884109 12 6 0 -0.825133 3.468317 -0.001283 13 1 0 -0.455299 4.036420 0.884976 14 1 0 -0.454908 4.035251 -0.888123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453720 0.000000 3 C 2.426188 1.331530 0.000000 4 C 1.331515 2.426161 2.829549 0.000000 5 H 1.087849 2.186395 3.383207 2.108296 0.000000 6 H 2.186388 1.087863 2.108325 3.383183 2.474258 7 H 3.418375 2.101415 1.085539 3.915035 4.281172 8 H 2.101374 3.418342 3.915048 1.085553 2.440396 9 C 2.495521 2.910112 2.571604 1.500296 3.487198 10 H 3.214944 3.694921 3.318483 2.134784 4.120814 11 H 3.215446 3.695434 3.318889 2.134916 4.121365 12 C 2.910133 2.495547 1.500336 2.571588 3.996897 13 H 3.695147 3.215139 2.134811 3.318592 4.756951 14 H 3.695203 3.215229 2.134871 3.318739 4.756986 6 7 8 9 10 6 H 0.000000 7 H 2.440479 0.000000 8 H 4.281128 5.000492 0.000000 9 C 3.996888 3.545515 2.204930 0.000000 10 H 4.756676 4.217514 2.525835 1.115809 0.000000 11 H 4.757290 4.217841 2.525741 1.115784 1.773102 12 C 3.487247 2.204933 3.545524 1.541645 2.182238 13 H 4.121085 2.525666 4.217604 2.182341 2.889730 14 H 4.121117 2.525817 4.217780 2.182301 2.281526 11 12 13 14 11 H 0.000000 12 C 2.182364 0.000000 13 H 2.281776 1.115784 0.000000 14 H 2.889480 1.115780 1.773100 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277495 0.726731 0.000066 2 6 0 1.277343 -0.726988 -0.000012 3 6 0 0.137217 -1.414800 -0.000014 4 6 0 0.137510 1.414749 -0.000154 5 1 0 2.238293 1.236911 0.000168 6 1 0 2.238061 -1.237348 0.000132 7 1 0 0.149766 -2.500266 -0.000181 8 1 0 0.150335 2.500226 -0.000275 9 6 0 -1.217635 0.770956 0.000064 10 1 0 -1.784839 1.140863 0.886899 11 1 0 -1.785490 1.141152 -0.886203 12 6 0 -1.217822 -0.770690 -0.000018 13 1 0 -1.785329 -1.140624 -0.886617 14 1 0 -1.785450 -1.140663 0.886483 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1008047 4.9891452 2.6045494 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7879448035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000015 -0.000145 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.323940567899E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708839 -0.011837125 0.000023660 2 6 -0.000690789 -0.011828937 -0.000018515 3 6 0.005612900 0.011502777 0.000004007 4 6 -0.005641344 0.011503051 -0.000018950 5 1 0.001537405 -0.002115815 0.000003393 6 1 -0.001538236 -0.002108022 0.000009427 7 1 0.002449658 0.003181457 -0.000007371 8 1 -0.002446859 0.003186476 -0.000001083 9 6 -0.002882374 0.002220751 -0.000017092 10 1 0.001092247 -0.001470218 0.001933251 11 1 0.001103275 -0.001481116 -0.001923861 12 6 0.002893786 0.002187276 0.000011066 13 1 -0.001101282 -0.001469385 -0.001923742 14 1 -0.001097227 -0.001471169 0.001925810 ------------------------------------------------------------------- Cartesian Forces: Max 0.011837125 RMS 0.004110531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016044942 RMS 0.003117493 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.72D-03 DEPred=-7.13D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 8.4853D-01 8.0764D-01 Trust test= 1.22D+00 RLast= 2.69D-01 DXMaxT set to 8.08D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04599 0.04797 0.06584 Eigenvalues --- 0.06712 0.10507 0.10546 0.10583 0.12838 Eigenvalues --- 0.14730 0.16000 0.16000 0.16001 0.21659 Eigenvalues --- 0.21965 0.22000 0.33717 0.33722 0.33724 Eigenvalues --- 0.33832 0.37230 0.37230 0.37230 0.37715 Eigenvalues --- 0.42253 0.43125 0.46310 0.46459 0.50090 Eigenvalues --- 0.52790 RFO step: Lambda=-1.28257913D-03 EMin= 2.15206246D-02 Quartic linear search produced a step of -0.10916. Iteration 1 RMS(Cart)= 0.01276336 RMS(Int)= 0.00009880 Iteration 2 RMS(Cart)= 0.00010246 RMS(Int)= 0.00002556 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74713 0.00568 -0.00559 0.01995 0.01440 2.76153 R2 2.51620 0.01604 0.00848 0.02082 0.02932 2.54552 R3 2.05574 0.00115 0.00147 0.00116 0.00263 2.05837 R4 2.51623 0.01602 0.00846 0.02077 0.02926 2.54549 R5 2.05576 0.00114 0.00147 0.00114 0.00261 2.05837 R6 2.05137 0.00241 0.00207 0.00382 0.00589 2.05726 R7 2.83522 -0.00061 -0.00862 0.01051 0.00186 2.83709 R8 2.05140 0.00241 0.00206 0.00383 0.00589 2.05728 R9 2.83515 -0.00060 -0.00864 0.01057 0.00191 2.83705 R10 2.10857 -0.00265 -0.00399 -0.00078 -0.00477 2.10381 R11 2.10853 -0.00265 -0.00399 -0.00079 -0.00477 2.10375 R12 2.91329 0.00084 -0.01013 0.01552 0.00534 2.91863 R13 2.10853 -0.00264 -0.00399 -0.00077 -0.00476 2.10377 R14 2.10852 -0.00264 -0.00399 -0.00077 -0.00476 2.10376 A1 2.11370 -0.00196 0.00006 -0.00338 -0.00324 2.11047 A2 2.05904 -0.00143 0.00266 -0.01489 -0.01227 2.04677 A3 2.11044 0.00340 -0.00272 0.01827 0.01551 2.12595 A4 2.11373 -0.00196 0.00007 -0.00340 -0.00325 2.11048 A5 2.05901 -0.00143 0.00264 -0.01484 -0.01224 2.04677 A6 2.11045 0.00339 -0.00271 0.01824 0.01549 2.12594 A7 2.10206 0.00362 -0.00197 0.02163 0.01965 2.12171 A8 2.15504 -0.00066 -0.00432 0.00297 -0.00134 2.15369 A9 2.02609 -0.00296 0.00629 -0.02459 -0.01831 2.00778 A10 2.10200 0.00363 -0.00197 0.02167 0.01970 2.12169 A11 2.15507 -0.00067 -0.00432 0.00294 -0.00137 2.15370 A12 2.02612 -0.00296 0.00629 -0.02461 -0.01832 2.00780 A13 1.89337 -0.00078 -0.00255 0.00180 -0.00075 1.89263 A14 1.89358 -0.00078 -0.00242 0.00157 -0.00085 1.89273 A15 2.01443 0.00263 0.00426 0.00042 0.00459 2.01902 A16 1.83652 0.00052 0.00527 -0.00471 0.00055 1.83707 A17 1.90868 -0.00087 -0.00206 0.00017 -0.00189 1.90679 A18 1.90888 -0.00088 -0.00222 0.00025 -0.00197 1.90691 A19 2.01440 0.00263 0.00425 0.00046 0.00461 2.01902 A20 1.89339 -0.00078 -0.00250 0.00175 -0.00075 1.89264 A21 1.89347 -0.00078 -0.00244 0.00162 -0.00082 1.89266 A22 1.90885 -0.00088 -0.00212 0.00016 -0.00197 1.90688 A23 1.90880 -0.00088 -0.00217 0.00023 -0.00195 1.90685 A24 1.83655 0.00052 0.00526 -0.00471 0.00055 1.83710 D1 -0.00026 0.00001 0.00008 0.00018 0.00027 0.00001 D2 3.14155 0.00000 -0.00007 0.00004 -0.00003 3.14152 D3 3.14148 0.00001 0.00006 0.00011 0.00017 -3.14153 D4 0.00010 0.00000 -0.00010 -0.00003 -0.00012 -0.00002 D5 -3.14140 0.00000 -0.00004 -0.00002 -0.00006 -3.14146 D6 0.00045 0.00000 -0.00002 -0.00020 -0.00022 0.00023 D7 0.00004 0.00000 -0.00002 0.00005 0.00003 0.00008 D8 -3.14130 0.00000 0.00001 -0.00013 -0.00012 -3.14142 D9 3.14148 0.00000 -0.00006 -0.00002 -0.00007 3.14140 D10 0.00006 0.00000 -0.00010 -0.00002 -0.00013 -0.00007 D11 -0.00033 0.00001 0.00010 0.00012 0.00023 -0.00010 D12 3.14144 0.00000 0.00005 0.00012 0.00017 -3.14157 D13 -0.00006 0.00000 0.00006 -0.00010 -0.00004 -0.00010 D14 2.14833 0.00009 -0.00175 0.00180 0.00005 2.14838 D15 -2.14844 -0.00009 0.00190 -0.00200 -0.00011 -2.14855 D16 -3.14148 0.00000 0.00002 -0.00011 -0.00010 -3.14158 D17 -0.99310 0.00009 -0.00179 0.00178 0.00000 -0.99310 D18 0.99332 -0.00010 0.00185 -0.00201 -0.00016 0.99316 D19 2.14775 0.00010 -0.00178 0.00200 0.00022 2.14797 D20 -2.14901 -0.00009 0.00185 -0.00180 0.00005 -2.14896 D21 -0.00042 0.00000 -0.00002 0.00006 0.00004 -0.00038 D22 -0.99360 0.00010 -0.00176 0.00182 0.00007 -0.99353 D23 0.99283 -0.00009 0.00188 -0.00198 -0.00010 0.99272 D24 3.14141 -0.00001 0.00000 -0.00011 -0.00011 3.14131 D25 0.00021 0.00000 0.00000 0.00008 0.00009 0.00030 D26 -2.13996 -0.00017 0.00198 -0.00268 -0.00070 -2.14066 D27 2.14046 0.00017 -0.00195 0.00274 0.00079 2.14126 D28 -2.13983 -0.00017 0.00199 -0.00273 -0.00074 -2.14057 D29 2.00318 -0.00035 0.00396 -0.00549 -0.00152 2.00166 D30 0.00042 0.00000 0.00004 -0.00007 -0.00003 0.00039 D31 2.14068 0.00017 -0.00194 0.00266 0.00072 2.14140 D32 0.00050 0.00000 0.00003 -0.00010 -0.00006 0.00044 D33 -2.00226 0.00034 -0.00389 0.00532 0.00143 -2.00083 Item Value Threshold Converged? Maximum Force 0.016045 0.000450 NO RMS Force 0.003117 0.000300 NO Maximum Displacement 0.052585 0.001800 NO RMS Displacement 0.012750 0.001200 NO Predicted change in Energy=-7.774539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326691 0.960574 0.000202 2 6 0 -0.865351 0.960537 0.000429 3 6 0 -0.173141 2.116083 -0.000205 4 6 0 -3.018837 2.116178 -0.000658 5 1 0 -2.825809 -0.007582 0.000805 6 1 0 -0.366284 -0.007649 0.001209 7 1 0 0.915448 2.128288 0.000131 8 1 0 -4.107436 2.128424 -0.000715 9 6 0 -2.368191 3.469165 -0.001724 10 1 0 -2.734967 4.035585 -0.887190 11 1 0 -2.735614 4.037401 0.882274 12 6 0 -0.823718 3.469122 -0.001258 13 1 0 -0.456824 4.036962 0.883224 14 1 0 -0.456321 4.035841 -0.886244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461340 0.000000 3 C 2.443968 1.347013 0.000000 4 C 1.347030 2.443974 2.845696 0.000000 5 H 1.089240 2.186469 3.398029 2.132515 0.000000 6 H 2.186470 1.089244 2.132498 3.398041 2.459525 7 H 3.446015 2.129528 1.088657 3.934304 4.308009 8 H 2.129538 3.446024 3.934315 1.088668 2.491003 9 C 2.508935 2.924337 2.578580 1.501304 3.506735 10 H 3.226430 3.706650 3.321774 2.133224 4.140530 11 H 3.226784 3.707105 3.322123 2.133280 4.140895 12 C 2.924337 2.508931 1.501321 2.578567 4.011962 13 H 3.706791 3.226549 2.133236 3.321833 4.769601 14 H 3.706931 3.226607 2.133243 3.322026 4.769759 6 7 8 9 10 6 H 0.000000 7 H 2.490997 0.000000 8 H 4.308019 5.022884 0.000000 9 C 4.011966 3.546863 2.196033 0.000000 10 H 4.769450 4.213152 2.511329 1.113286 0.000000 11 H 4.769951 4.213448 2.511127 1.113258 1.769465 12 C 3.506735 2.196027 3.546869 1.544473 2.181428 13 H 4.140655 2.511179 4.213174 2.181479 2.885187 14 H 4.140712 2.511209 4.213436 2.181455 2.278646 11 12 13 14 11 H 0.000000 12 C 2.181494 0.000000 13 H 2.278791 1.113267 0.000000 14 H 2.884932 1.113262 1.769469 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287957 0.730781 0.000007 2 6 0 1.288080 -0.730558 0.000064 3 6 0 0.132574 -1.422837 -0.000008 4 6 0 0.132311 1.422859 -0.000108 5 1 0 2.256083 1.229957 0.000011 6 1 0 2.256296 -1.229568 0.000085 7 1 0 0.120434 -2.511427 -0.000142 8 1 0 0.120000 2.511457 -0.000272 9 6 0 -1.220638 0.772133 0.000100 10 1 0 -1.787724 1.139047 0.885082 11 1 0 -1.788253 1.139351 -0.884382 12 6 0 -1.220503 -0.772341 -0.000066 13 1 0 -1.787678 -1.139440 -0.884890 14 1 0 -1.787844 -1.139599 0.884579 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0606830 4.9424771 2.5810330 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4611318126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000002 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.318361645196E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003159840 0.005821420 -0.000003276 2 6 0.003151957 0.005802589 -0.000002287 3 6 -0.004481624 -0.004667380 0.000008384 4 6 0.004481709 -0.004691391 0.000000736 5 1 0.000826577 0.000757154 0.000001493 6 1 -0.000827521 0.000756996 -0.000002011 7 1 -0.000325383 0.000358323 -0.000005226 8 1 0.000330683 0.000359185 -0.000000852 9 6 -0.000394320 -0.000434738 -0.000012553 10 1 0.000717045 -0.000905212 0.000920325 11 1 0.000722221 -0.000905872 -0.000910384 12 6 0.000398465 -0.000447269 0.000005532 13 1 -0.000720732 -0.000903224 -0.000913276 14 1 -0.000719236 -0.000900581 0.000913393 ------------------------------------------------------------------- Cartesian Forces: Max 0.005821420 RMS 0.002092030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007409080 RMS 0.001423338 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.58D-04 DEPred=-7.77D-04 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.3583D+00 2.0014D-01 Trust test= 7.18D-01 RLast= 6.67D-02 DXMaxT set to 8.08D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04585 0.04783 0.06582 Eigenvalues --- 0.06726 0.10539 0.10571 0.10631 0.12869 Eigenvalues --- 0.13110 0.16000 0.16000 0.16005 0.21657 Eigenvalues --- 0.21970 0.22000 0.33642 0.33722 0.33723 Eigenvalues --- 0.33852 0.37096 0.37230 0.37230 0.37230 Eigenvalues --- 0.42289 0.43456 0.46158 0.46458 0.50703 Eigenvalues --- 0.79006 RFO step: Lambda=-1.08471208D-04 EMin= 2.15208730D-02 Quartic linear search produced a step of -0.21568. Iteration 1 RMS(Cart)= 0.00311522 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76153 -0.00110 -0.00311 0.00210 -0.00101 2.76052 R2 2.54552 -0.00741 -0.00632 -0.00307 -0.00939 2.53612 R3 2.05837 -0.00105 -0.00057 -0.00154 -0.00211 2.05626 R4 2.54549 -0.00739 -0.00631 -0.00305 -0.00936 2.53613 R5 2.05837 -0.00105 -0.00056 -0.00155 -0.00211 2.05626 R6 2.05726 -0.00032 -0.00127 0.00118 -0.00009 2.05717 R7 2.83709 -0.00263 -0.00040 -0.00316 -0.00356 2.83352 R8 2.05728 -0.00033 -0.00127 0.00117 -0.00010 2.05718 R9 2.83705 -0.00262 -0.00041 -0.00313 -0.00354 2.83351 R10 2.10381 -0.00143 0.00103 -0.00410 -0.00307 2.10073 R11 2.10375 -0.00142 0.00103 -0.00409 -0.00306 2.10069 R12 2.91863 -0.00242 -0.00115 -0.00081 -0.00196 2.91667 R13 2.10377 -0.00142 0.00103 -0.00409 -0.00306 2.10071 R14 2.10376 -0.00142 0.00103 -0.00409 -0.00306 2.10070 A1 2.11047 0.00054 0.00070 0.00046 0.00116 2.11163 A2 2.04677 -0.00067 0.00265 -0.00566 -0.00302 2.04375 A3 2.12595 0.00013 -0.00334 0.00520 0.00186 2.12781 A4 2.11048 0.00054 0.00070 0.00046 0.00116 2.11163 A5 2.04677 -0.00067 0.00264 -0.00566 -0.00302 2.04375 A6 2.12594 0.00013 -0.00334 0.00520 0.00186 2.12780 A7 2.12171 0.00048 -0.00424 0.00715 0.00291 2.12463 A8 2.15369 -0.00021 0.00029 -0.00133 -0.00104 2.15265 A9 2.00778 -0.00027 0.00395 -0.00582 -0.00187 2.00591 A10 2.12169 0.00048 -0.00425 0.00717 0.00292 2.12461 A11 2.15370 -0.00021 0.00030 -0.00134 -0.00104 2.15265 A12 2.00780 -0.00027 0.00395 -0.00583 -0.00187 2.00592 A13 1.89263 0.00015 0.00016 -0.00034 -0.00018 1.89244 A14 1.89273 0.00015 0.00018 -0.00037 -0.00019 1.89254 A15 2.01902 -0.00032 -0.00099 0.00088 -0.00011 2.01891 A16 1.83707 0.00019 -0.00012 0.00244 0.00232 1.83939 A17 1.90679 -0.00005 0.00041 -0.00116 -0.00076 1.90603 A18 1.90691 -0.00006 0.00043 -0.00124 -0.00082 1.90609 A19 2.01902 -0.00033 -0.00099 0.00088 -0.00012 2.01890 A20 1.89264 0.00015 0.00016 -0.00033 -0.00017 1.89247 A21 1.89266 0.00015 0.00018 -0.00035 -0.00017 1.89248 A22 1.90688 -0.00006 0.00042 -0.00122 -0.00079 1.90609 A23 1.90685 -0.00006 0.00042 -0.00122 -0.00080 1.90605 A24 1.83710 0.00019 -0.00012 0.00243 0.00231 1.83941 D1 0.00001 0.00000 -0.00006 0.00009 0.00003 0.00004 D2 3.14152 0.00000 0.00001 0.00005 0.00005 3.14157 D3 -3.14153 0.00000 -0.00004 0.00006 0.00003 -3.14150 D4 -0.00002 0.00000 0.00003 0.00003 0.00005 0.00003 D5 -3.14146 0.00000 0.00001 -0.00002 -0.00001 -3.14147 D6 0.00023 0.00000 0.00005 -0.00008 -0.00003 0.00020 D7 0.00008 0.00000 -0.00001 0.00000 0.00000 0.00007 D8 -3.14142 0.00000 0.00003 -0.00006 -0.00003 -3.14145 D9 3.14140 0.00000 0.00002 0.00004 0.00006 3.14146 D10 -0.00007 0.00000 0.00003 -0.00003 0.00000 -0.00007 D11 -0.00010 0.00000 -0.00005 0.00008 0.00003 -0.00007 D12 -3.14157 0.00000 -0.00004 0.00001 -0.00002 3.14159 D13 -0.00010 0.00000 0.00001 -0.00003 -0.00002 -0.00012 D14 2.14838 -0.00019 -0.00001 -0.00127 -0.00128 2.14709 D15 -2.14855 0.00019 0.00002 0.00123 0.00125 -2.14730 D16 -3.14158 0.00000 0.00002 -0.00010 -0.00008 3.14153 D17 -0.99310 -0.00019 0.00000 -0.00134 -0.00134 -0.99444 D18 0.99316 0.00019 0.00004 0.00116 0.00120 0.99436 D19 2.14797 -0.00019 -0.00005 -0.00117 -0.00121 2.14675 D20 -2.14896 0.00019 -0.00001 0.00132 0.00131 -2.14765 D21 -0.00038 0.00000 -0.00001 0.00002 0.00001 -0.00037 D22 -0.99353 -0.00019 -0.00001 -0.00122 -0.00124 -0.99477 D23 0.99272 0.00019 0.00002 0.00127 0.00129 0.99401 D24 3.14131 0.00000 0.00002 -0.00004 -0.00002 3.14129 D25 0.00030 0.00000 -0.00002 0.00004 0.00002 0.00032 D26 -2.14066 0.00008 0.00015 0.00081 0.00096 -2.13970 D27 2.14126 -0.00008 -0.00017 -0.00076 -0.00093 2.14033 D28 -2.14057 0.00008 0.00016 0.00079 0.00094 -2.13962 D29 2.00166 0.00017 0.00033 0.00156 0.00188 2.00354 D30 0.00039 0.00000 0.00001 -0.00001 -0.00001 0.00038 D31 2.14140 -0.00008 -0.00015 -0.00081 -0.00096 2.14044 D32 0.00044 0.00000 0.00001 -0.00004 -0.00002 0.00041 D33 -2.00083 -0.00017 -0.00031 -0.00160 -0.00191 -2.00274 Item Value Threshold Converged? Maximum Force 0.007409 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.008575 0.001800 NO RMS Displacement 0.003116 0.001200 NO Predicted change in Energy=-9.929765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326427 0.965112 0.000211 2 6 0 -0.865622 0.965071 0.000436 3 6 0 -0.174624 2.115569 -0.000195 4 6 0 -3.017351 2.115653 -0.000677 5 1 0 -2.822117 -0.003551 0.000842 6 1 0 -0.369991 -0.003624 0.001192 7 1 0 0.913894 2.129683 0.000087 8 1 0 -4.105872 2.129816 -0.000739 9 6 0 -2.367668 3.467023 -0.001741 10 1 0 -2.733097 4.031939 -0.886681 11 1 0 -2.733715 4.033735 0.881766 12 6 0 -0.824231 3.466983 -0.001245 13 1 0 -0.458722 4.033315 0.882739 14 1 0 -0.458193 4.032207 -0.885715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460805 0.000000 3 C 2.440042 1.342060 0.000000 4 C 1.342059 2.440036 2.842727 0.000000 5 H 1.088125 2.183140 3.391148 2.128178 0.000000 6 H 2.183138 1.088127 2.128180 3.391144 2.452126 7 H 3.443240 2.126734 1.088609 3.931270 4.302146 8 H 2.126726 3.443233 3.931274 1.088613 2.489836 9 C 2.502252 2.918204 2.576019 1.499430 3.500202 10 H 3.218290 3.698665 3.317246 2.130248 4.132892 11 H 3.218614 3.699083 3.317554 2.130304 4.133221 12 C 2.918211 2.502255 1.499437 2.576018 4.004517 13 H 3.698790 3.218407 2.130266 3.317293 4.760216 14 H 3.698951 3.218476 2.130272 3.317493 4.760405 6 7 8 9 10 6 H 0.000000 7 H 2.489852 0.000000 8 H 4.302137 5.019766 0.000000 9 C 4.004512 3.543604 2.193052 0.000000 10 H 4.760080 4.207788 2.507484 1.111660 0.000000 11 H 4.760554 4.208067 2.507297 1.111637 1.768448 12 C 3.500208 2.193046 3.543611 1.543437 2.178748 13 H 4.133023 2.507382 4.207795 2.178776 2.881602 14 H 4.133076 2.507362 4.208068 2.178747 2.274905 11 12 13 14 11 H 0.000000 12 C 2.178772 0.000000 13 H 2.274993 1.111645 0.000000 14 H 2.881318 1.111643 1.768454 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283931 0.730367 -0.000004 2 6 0 1.283887 -0.730438 0.000064 3 6 0 0.133348 -1.421369 -0.000009 4 6 0 0.133430 1.421358 -0.000095 5 1 0 2.252622 1.226000 -0.000025 6 1 0 2.252553 -1.226126 0.000116 7 1 0 0.119170 -2.509886 -0.000084 8 1 0 0.119330 2.509880 -0.000261 9 6 0 -1.217979 0.771754 0.000110 10 1 0 -1.783521 1.137393 0.884563 11 1 0 -1.784023 1.137658 -0.883884 12 6 0 -1.218029 -0.771683 -0.000078 13 1 0 -1.783735 -1.137336 -0.884402 14 1 0 -1.783921 -1.137511 0.884052 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0700722 4.9664183 2.5899032 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6012073203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.317201951509E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001157827 0.000691367 0.000000944 2 6 0.001160649 0.000690217 0.000000016 3 6 -0.000793383 -0.000680967 0.000002657 4 6 0.000788519 -0.000682876 -0.000000588 5 1 0.000343667 -0.000038302 0.000001454 6 1 -0.000343800 -0.000037246 -0.000000631 7 1 0.000031914 0.000232428 -0.000002975 8 1 -0.000030532 0.000233998 -0.000001292 9 6 -0.000160275 0.000381391 -0.000008272 10 1 0.000330916 -0.000292176 0.000281493 11 1 0.000331754 -0.000291980 -0.000274900 12 6 0.000160927 0.000374115 0.000001899 13 1 -0.000332351 -0.000290813 -0.000277267 14 1 -0.000330177 -0.000289156 0.000277463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160649 RMS 0.000425296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818425 RMS 0.000237876 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.16D-04 DEPred=-9.93D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.3583D+00 5.5599D-02 Trust test= 1.17D+00 RLast= 1.85D-02 DXMaxT set to 8.08D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04590 0.04788 0.06586 Eigenvalues --- 0.06626 0.10466 0.10533 0.10564 0.11750 Eigenvalues --- 0.12865 0.15986 0.16000 0.16000 0.21748 Eigenvalues --- 0.21975 0.22000 0.33447 0.33722 0.33723 Eigenvalues --- 0.33865 0.35632 0.37230 0.37230 0.37230 Eigenvalues --- 0.42286 0.43362 0.46456 0.46548 0.49925 Eigenvalues --- 0.73694 RFO step: Lambda=-9.36038110D-06 EMin= 2.15207466D-02 Quartic linear search produced a step of 0.19014. Iteration 1 RMS(Cart)= 0.00145744 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76052 0.00032 -0.00019 0.00171 0.00152 2.76204 R2 2.53612 -0.00082 -0.00179 0.00011 -0.00168 2.53444 R3 2.05626 -0.00012 -0.00040 -0.00008 -0.00048 2.05578 R4 2.53613 -0.00082 -0.00178 0.00009 -0.00169 2.53444 R5 2.05626 -0.00012 -0.00040 -0.00008 -0.00048 2.05578 R6 2.05717 0.00003 -0.00002 0.00033 0.00031 2.05749 R7 2.83352 -0.00030 -0.00068 0.00047 -0.00021 2.83331 R8 2.05718 0.00003 -0.00002 0.00033 0.00031 2.05749 R9 2.83351 -0.00030 -0.00067 0.00047 -0.00020 2.83331 R10 2.10073 -0.00048 -0.00058 -0.00100 -0.00158 2.09915 R11 2.10069 -0.00048 -0.00058 -0.00098 -0.00156 2.09912 R12 2.91667 -0.00076 -0.00037 -0.00042 -0.00080 2.91588 R13 2.10071 -0.00048 -0.00058 -0.00099 -0.00157 2.09914 R14 2.10070 -0.00048 -0.00058 -0.00098 -0.00156 2.09914 A1 2.11163 -0.00007 0.00022 -0.00041 -0.00019 2.11143 A2 2.04375 -0.00030 -0.00057 -0.00231 -0.00288 2.04087 A3 2.12781 0.00037 0.00035 0.00272 0.00307 2.13088 A4 2.11163 -0.00007 0.00022 -0.00042 -0.00020 2.11143 A5 2.04375 -0.00030 -0.00057 -0.00230 -0.00288 2.04087 A6 2.12780 0.00037 0.00035 0.00272 0.00307 2.13088 A7 2.12463 0.00022 0.00055 0.00165 0.00221 2.12683 A8 2.15265 0.00003 -0.00020 0.00042 0.00022 2.15287 A9 2.00591 -0.00025 -0.00036 -0.00207 -0.00242 2.00348 A10 2.12461 0.00023 0.00055 0.00167 0.00222 2.12683 A11 2.15265 0.00003 -0.00020 0.00041 0.00021 2.15287 A12 2.00592 -0.00025 -0.00036 -0.00208 -0.00243 2.00349 A13 1.89244 0.00005 -0.00003 0.00058 0.00055 1.89299 A14 1.89254 0.00005 -0.00004 0.00056 0.00052 1.89306 A15 2.01891 0.00004 -0.00002 0.00000 -0.00002 2.01889 A16 1.83939 0.00012 0.00044 0.00126 0.00170 1.84109 A17 1.90603 -0.00013 -0.00014 -0.00111 -0.00126 1.90478 A18 1.90609 -0.00013 -0.00016 -0.00113 -0.00129 1.90480 A19 2.01890 0.00004 -0.00002 0.00001 -0.00002 2.01888 A20 1.89247 0.00005 -0.00003 0.00058 0.00055 1.89302 A21 1.89248 0.00005 -0.00003 0.00057 0.00054 1.89302 A22 1.90609 -0.00013 -0.00015 -0.00113 -0.00128 1.90480 A23 1.90605 -0.00013 -0.00015 -0.00113 -0.00128 1.90477 A24 1.83941 0.00012 0.00044 0.00125 0.00169 1.84110 D1 0.00004 0.00000 0.00001 0.00004 0.00005 0.00009 D2 3.14157 0.00000 0.00001 0.00005 0.00006 -3.14156 D3 -3.14150 0.00000 0.00001 0.00003 0.00003 -3.14147 D4 0.00003 0.00000 0.00001 0.00003 0.00004 0.00007 D5 -3.14147 0.00000 0.00000 -0.00003 -0.00004 -3.14150 D6 0.00020 0.00000 -0.00001 -0.00006 -0.00007 0.00013 D7 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D8 -3.14145 0.00000 -0.00001 -0.00004 -0.00005 -3.14150 D9 3.14146 0.00000 0.00001 0.00003 0.00004 3.14150 D10 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D11 -0.00007 0.00000 0.00001 0.00003 0.00003 -0.00004 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00012 0.00000 0.00000 -0.00004 -0.00004 -0.00017 D14 2.14709 -0.00010 -0.00024 -0.00107 -0.00131 2.14578 D15 -2.14730 0.00010 0.00024 0.00099 0.00123 -2.14607 D16 3.14153 0.00000 -0.00001 -0.00006 -0.00007 3.14146 D17 -0.99444 -0.00010 -0.00025 -0.00109 -0.00134 -0.99578 D18 0.99436 0.00010 0.00023 0.00097 0.00120 0.99555 D19 2.14675 -0.00010 -0.00023 -0.00098 -0.00121 2.14554 D20 -2.14765 0.00010 0.00025 0.00108 0.00133 -2.14632 D21 -0.00037 0.00000 0.00000 0.00003 0.00003 -0.00034 D22 -0.99477 -0.00010 -0.00024 -0.00100 -0.00124 -0.99601 D23 0.99401 0.00010 0.00025 0.00106 0.00130 0.99531 D24 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D25 0.00032 0.00000 0.00000 0.00002 0.00003 0.00034 D26 -2.13970 0.00000 0.00018 0.00015 0.00033 -2.13937 D27 2.14033 0.00000 -0.00018 -0.00011 -0.00029 2.14004 D28 -2.13962 0.00000 0.00018 0.00013 0.00031 -2.13931 D29 2.00354 0.00000 0.00036 0.00026 0.00062 2.00416 D30 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D31 2.14044 0.00000 -0.00018 -0.00014 -0.00032 2.14011 D32 0.00041 0.00000 0.00000 -0.00001 -0.00002 0.00040 D33 -2.00274 -0.00001 -0.00036 -0.00027 -0.00064 -2.00338 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.004737 0.001800 NO RMS Displacement 0.001458 0.001200 NO Predicted change in Energy=-7.860950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326827 0.965522 0.000236 2 6 0 -0.865219 0.965480 0.000441 3 6 0 -0.174909 2.115350 -0.000201 4 6 0 -3.017070 2.115435 -0.000701 5 1 0 -2.819611 -0.004339 0.000908 6 1 0 -0.372491 -0.004410 0.001184 7 1 0 0.913737 2.132084 0.000026 8 1 0 -4.105715 2.132232 -0.000784 9 6 0 -2.367458 3.466721 -0.001758 10 1 0 -2.731275 4.031200 -0.886590 11 1 0 -2.731894 4.032960 0.881676 12 6 0 -0.824441 3.466676 -0.001234 13 1 0 -0.460566 4.032546 0.882675 14 1 0 -0.459999 4.031472 -0.885597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461608 0.000000 3 C 2.439847 1.341167 0.000000 4 C 1.341170 2.439848 2.842161 0.000000 5 H 1.087873 2.181787 3.389326 2.128952 0.000000 6 H 2.181788 1.087873 2.128949 3.389328 2.447119 7 H 3.444143 2.127358 1.088774 3.930842 4.301417 8 H 2.127359 3.444144 3.930843 1.088775 2.493793 9 C 2.501529 2.917693 2.575554 1.499323 3.500387 10 H 3.216896 3.696976 3.315294 2.129938 4.132921 11 H 3.217171 3.697362 3.315586 2.129980 4.133186 12 C 2.917693 2.501529 1.499325 2.575552 4.003580 13 H 3.697062 3.216983 2.129956 3.315325 4.758051 14 H 3.697268 3.217075 2.129959 3.315546 4.758301 6 7 8 9 10 6 H 0.000000 7 H 2.493791 0.000000 8 H 4.301419 5.019453 0.000000 9 C 4.003580 3.542245 2.191439 0.000000 10 H 4.757957 4.204621 2.505958 1.110823 0.000000 11 H 4.758404 4.204909 2.505771 1.110809 1.768267 12 C 3.500386 2.191438 3.542245 1.543016 2.176822 13 H 4.133014 2.505900 4.204618 2.176836 2.878614 14 H 4.133084 2.505824 4.204908 2.176812 2.271275 11 12 13 14 11 H 0.000000 12 C 2.176829 0.000000 13 H 2.271328 1.110815 0.000000 14 H 2.878326 1.110815 1.768272 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730827 -0.000023 2 6 0 1.283486 -0.730781 0.000066 3 6 0 0.133608 -1.421078 0.000000 4 6 0 0.133555 1.421083 -0.000074 5 1 0 2.253328 1.223599 -0.000079 6 1 0 2.253371 -1.223520 0.000138 7 1 0 0.116861 -2.509724 -0.000021 8 1 0 0.116771 2.509729 -0.000222 9 6 0 -1.217738 0.771487 0.000118 10 1 0 -1.782866 1.135488 0.884460 11 1 0 -1.783322 1.135752 -0.883807 12 6 0 -1.217711 -0.771530 -0.000095 13 1 0 -1.782934 -1.135577 -0.884348 14 1 0 -1.783163 -1.135787 0.883924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723274 4.9687288 2.5911028 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6245893804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.317116727781E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235484 -0.000060516 0.000000521 2 6 0.000234231 -0.000062996 0.000001430 3 6 -0.000020976 0.000078397 0.000000230 4 6 0.000021409 0.000074961 0.000000325 5 1 0.000050609 -0.000029686 0.000000842 6 1 -0.000050752 -0.000029891 -0.000000553 7 1 0.000009872 0.000004660 -0.000001475 8 1 -0.000009293 0.000004736 -0.000001183 9 6 -0.000011011 0.000148788 -0.000004199 10 1 0.000032491 -0.000069433 -0.000003691 11 1 0.000032476 -0.000068891 0.000006881 12 6 0.000010811 0.000147035 -0.000000111 13 1 -0.000032888 -0.000069207 0.000005757 14 1 -0.000031496 -0.000067956 -0.000004775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235484 RMS 0.000069872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171055 RMS 0.000034060 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.52D-06 DEPred=-7.86D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.3583D+00 3.0597D-02 Trust test= 1.08D+00 RLast= 1.02D-02 DXMaxT set to 8.08D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04593 0.04792 0.06256 Eigenvalues --- 0.06591 0.10463 0.10526 0.10559 0.11338 Eigenvalues --- 0.12863 0.15938 0.16000 0.16000 0.21912 Eigenvalues --- 0.21978 0.22000 0.33413 0.33722 0.33723 Eigenvalues --- 0.33857 0.35188 0.37230 0.37230 0.37230 Eigenvalues --- 0.42286 0.42981 0.46457 0.47058 0.49430 Eigenvalues --- 0.74478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.76391661D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10524 -0.10524 Iteration 1 RMS(Cart)= 0.00023067 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76204 0.00017 0.00016 0.00034 0.00050 2.76254 R2 2.53444 0.00007 -0.00018 0.00017 0.00000 2.53444 R3 2.05578 0.00000 -0.00005 0.00001 -0.00004 2.05575 R4 2.53444 0.00007 -0.00018 0.00018 0.00000 2.53444 R5 2.05578 0.00000 -0.00005 0.00001 -0.00004 2.05575 R6 2.05749 0.00001 0.00003 0.00001 0.00004 2.05753 R7 2.83331 0.00001 -0.00002 0.00005 0.00003 2.83334 R8 2.05749 0.00001 0.00003 0.00001 0.00004 2.05753 R9 2.83331 0.00001 -0.00002 0.00005 0.00003 2.83334 R10 2.09915 -0.00004 -0.00017 -0.00003 -0.00020 2.09895 R11 2.09912 -0.00004 -0.00016 -0.00003 -0.00019 2.09893 R12 2.91588 -0.00005 -0.00008 0.00002 -0.00007 2.91581 R13 2.09914 -0.00004 -0.00017 -0.00003 -0.00019 2.09894 R14 2.09914 -0.00004 -0.00016 -0.00003 -0.00019 2.09894 A1 2.11143 -0.00004 -0.00002 -0.00011 -0.00013 2.11130 A2 2.04087 -0.00004 -0.00030 -0.00019 -0.00050 2.04038 A3 2.13088 0.00008 0.00032 0.00030 0.00063 2.13151 A4 2.11143 -0.00004 -0.00002 -0.00011 -0.00013 2.11130 A5 2.04087 -0.00004 -0.00030 -0.00019 -0.00050 2.04038 A6 2.13088 0.00008 0.00032 0.00030 0.00063 2.13151 A7 2.12683 -0.00001 0.00023 -0.00013 0.00010 2.12693 A8 2.15287 0.00002 0.00002 0.00011 0.00014 2.15300 A9 2.00348 -0.00001 -0.00026 0.00002 -0.00024 2.00325 A10 2.12683 -0.00001 0.00023 -0.00013 0.00010 2.12693 A11 2.15287 0.00002 0.00002 0.00011 0.00014 2.15300 A12 2.00349 -0.00001 -0.00026 0.00002 -0.00024 2.00325 A13 1.89299 -0.00002 0.00006 -0.00024 -0.00018 1.89281 A14 1.89306 -0.00002 0.00005 -0.00025 -0.00019 1.89286 A15 2.01889 0.00002 0.00000 0.00000 -0.00001 2.01888 A16 1.84109 0.00004 0.00018 0.00049 0.00067 1.84176 A17 1.90478 -0.00001 -0.00013 0.00003 -0.00011 1.90467 A18 1.90480 -0.00001 -0.00014 0.00002 -0.00012 1.90468 A19 2.01888 0.00002 0.00000 0.00000 -0.00001 2.01888 A20 1.89302 -0.00002 0.00006 -0.00024 -0.00019 1.89283 A21 1.89302 -0.00002 0.00006 -0.00024 -0.00018 1.89284 A22 1.90480 -0.00001 -0.00014 0.00002 -0.00011 1.90469 A23 1.90477 -0.00001 -0.00013 0.00003 -0.00011 1.90466 A24 1.84110 0.00004 0.00018 0.00049 0.00067 1.84177 D1 0.00009 0.00000 0.00001 0.00001 0.00002 0.00010 D2 -3.14156 0.00000 0.00001 0.00003 0.00003 -3.14152 D3 -3.14147 0.00000 0.00000 0.00000 0.00001 -3.14146 D4 0.00007 0.00000 0.00000 0.00002 0.00003 0.00010 D5 -3.14150 0.00000 0.00000 -0.00002 -0.00003 -3.14153 D6 0.00013 0.00000 -0.00001 -0.00003 -0.00003 0.00010 D7 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D8 -3.14150 0.00000 -0.00001 -0.00002 -0.00003 -3.14152 D9 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D10 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D11 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00017 0.00000 0.00000 -0.00003 -0.00003 -0.00020 D14 2.14578 -0.00001 -0.00014 -0.00019 -0.00033 2.14545 D15 -2.14607 0.00001 0.00013 0.00013 0.00026 -2.14581 D16 3.14146 0.00000 -0.00001 -0.00003 -0.00004 3.14142 D17 -0.99578 -0.00001 -0.00014 -0.00020 -0.00034 -0.99612 D18 0.99555 0.00001 0.00013 0.00013 0.00025 0.99581 D19 2.14554 -0.00001 -0.00013 -0.00014 -0.00027 2.14528 D20 -2.14632 0.00001 0.00014 0.00019 0.00033 -2.14599 D21 -0.00034 0.00000 0.00000 0.00001 0.00002 -0.00033 D22 -0.99601 -0.00001 -0.00013 -0.00014 -0.00027 -0.99628 D23 0.99531 0.00001 0.00014 0.00019 0.00032 0.99564 D24 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D25 0.00034 0.00000 0.00000 0.00001 0.00001 0.00036 D26 -2.13937 0.00002 0.00003 0.00032 0.00035 -2.13902 D27 2.14004 -0.00002 -0.00003 -0.00029 -0.00032 2.13972 D28 -2.13931 0.00002 0.00003 0.00031 0.00034 -2.13897 D29 2.00416 0.00004 0.00007 0.00061 0.00068 2.00484 D30 0.00038 0.00000 0.00000 0.00001 0.00001 0.00039 D31 2.14011 -0.00002 -0.00003 -0.00030 -0.00034 2.13977 D32 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D33 -2.00338 -0.00004 -0.00007 -0.00060 -0.00067 -2.00405 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.335607D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4616 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.3412 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3412 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0888 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4993 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0888 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4993 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1108 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1108 -DE/DX = 0.0 ! ! R12 R(9,12) 1.543 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1108 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1108 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.9762 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9333 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.0905 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.9763 -DE/DX = 0.0 ! ! A5 A(1,2,6) 116.9333 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.0903 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 121.8586 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.3501 -DE/DX = 0.0 ! ! A9 A(7,3,12) 114.7912 -DE/DX = 0.0 ! ! A10 A(1,4,8) 121.8585 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.3502 -DE/DX = 0.0 ! ! A12 A(8,4,9) 114.7914 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4602 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.4643 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.6736 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.4867 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1356 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1369 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.6736 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.462 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.4622 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.1371 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.1353 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.4872 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.005 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.998 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.993 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.004 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.9949 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0074 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.003 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -179.9946 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.9947 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0034 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0021 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) 179.9998 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -0.0095 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 122.9442 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -122.9609 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 179.9923 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -57.054 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 57.0409 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 122.9306 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -122.975 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -0.0197 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -57.0672 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 57.0272 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 179.9825 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 0.0197 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.5769 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.6153 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -122.5735 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 114.8298 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 0.022 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 122.6194 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 0.0227 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -114.7851 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326827 0.965522 0.000236 2 6 0 -0.865219 0.965480 0.000441 3 6 0 -0.174909 2.115350 -0.000201 4 6 0 -3.017070 2.115435 -0.000701 5 1 0 -2.819611 -0.004339 0.000908 6 1 0 -0.372491 -0.004410 0.001184 7 1 0 0.913737 2.132084 0.000026 8 1 0 -4.105715 2.132232 -0.000784 9 6 0 -2.367458 3.466721 -0.001758 10 1 0 -2.731275 4.031200 -0.886590 11 1 0 -2.731894 4.032960 0.881676 12 6 0 -0.824441 3.466676 -0.001234 13 1 0 -0.460566 4.032546 0.882675 14 1 0 -0.459999 4.031472 -0.885597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461608 0.000000 3 C 2.439847 1.341167 0.000000 4 C 1.341170 2.439848 2.842161 0.000000 5 H 1.087873 2.181787 3.389326 2.128952 0.000000 6 H 2.181788 1.087873 2.128949 3.389328 2.447119 7 H 3.444143 2.127358 1.088774 3.930842 4.301417 8 H 2.127359 3.444144 3.930843 1.088775 2.493793 9 C 2.501529 2.917693 2.575554 1.499323 3.500387 10 H 3.216896 3.696976 3.315294 2.129938 4.132921 11 H 3.217171 3.697362 3.315586 2.129980 4.133186 12 C 2.917693 2.501529 1.499325 2.575552 4.003580 13 H 3.697062 3.216983 2.129956 3.315325 4.758051 14 H 3.697268 3.217075 2.129959 3.315546 4.758301 6 7 8 9 10 6 H 0.000000 7 H 2.493791 0.000000 8 H 4.301419 5.019453 0.000000 9 C 4.003580 3.542245 2.191439 0.000000 10 H 4.757957 4.204621 2.505958 1.110823 0.000000 11 H 4.758404 4.204909 2.505771 1.110809 1.768267 12 C 3.500386 2.191438 3.542245 1.543016 2.176822 13 H 4.133014 2.505900 4.204618 2.176836 2.878614 14 H 4.133084 2.505824 4.204908 2.176812 2.271275 11 12 13 14 11 H 0.000000 12 C 2.176829 0.000000 13 H 2.271328 1.110815 0.000000 14 H 2.878326 1.110815 1.768272 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730827 -0.000023 2 6 0 1.283486 -0.730781 0.000066 3 6 0 0.133608 -1.421078 0.000000 4 6 0 0.133555 1.421083 -0.000074 5 1 0 2.253328 1.223599 -0.000079 6 1 0 2.253371 -1.223520 0.000138 7 1 0 0.116861 -2.509724 -0.000021 8 1 0 0.116771 2.509729 -0.000222 9 6 0 -1.217738 0.771487 0.000118 10 1 0 -1.782866 1.135488 0.884460 11 1 0 -1.783322 1.135752 -0.883807 12 6 0 -1.217711 -0.771530 -0.000095 13 1 0 -1.782934 -1.135577 -0.884348 14 1 0 -1.783163 -1.135787 0.883924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723274 4.9687288 2.5911028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07143 -0.95379 -0.94934 -0.79842 -0.76039 Alpha occ. eigenvalues -- -0.63174 -0.58839 -0.57273 -0.53429 -0.51127 Alpha occ. eigenvalues -- -0.48453 -0.46058 -0.42805 -0.41701 -0.41376 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.02192 0.08139 0.14676 0.15331 0.17130 Alpha virt. eigenvalues -- 0.18271 0.19652 0.21163 0.21650 0.21911 Alpha virt. eigenvalues -- 0.22155 0.22896 0.23277 0.23633 0.24188 Alpha virt. eigenvalues -- 0.24205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07143 -0.95379 -0.94934 -0.79842 -0.76039 1 1 C 1S 0.35160 0.40838 0.26494 0.28539 -0.21212 2 1PX -0.12023 0.01726 -0.10937 0.00259 -0.23551 3 1PY -0.04446 -0.07205 0.18065 0.18101 0.24125 4 1PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00002 5 2 C 1S 0.35160 0.40841 -0.26489 -0.28539 -0.21213 6 1PX -0.12024 0.01725 0.10937 -0.00260 -0.23550 7 1PY 0.04445 0.07203 0.18067 0.18101 -0.24125 8 1PZ -0.00001 -0.00001 0.00000 -0.00001 -0.00001 9 3 C 1S 0.36658 0.07014 -0.46929 -0.03198 0.36135 10 1PX 0.00528 0.23097 -0.02854 -0.31994 -0.01807 11 1PY 0.11766 0.03200 -0.00222 -0.01516 -0.14641 12 1PZ 0.00000 0.00001 0.00000 -0.00003 0.00000 13 4 C 1S 0.36658 0.07009 0.46930 0.03197 0.36135 14 1PX 0.00528 0.23097 0.02857 0.31994 -0.01808 15 1PY -0.11766 -0.03199 -0.00223 -0.01515 0.14641 16 1PZ 0.00002 -0.00001 0.00001 -0.00003 -0.00002 17 5 H 1S 0.10573 0.17939 0.11329 0.17626 -0.15811 18 6 H 1S 0.10574 0.17940 -0.11327 -0.17626 -0.15811 19 7 H 1S 0.11733 0.01440 -0.21506 -0.00126 0.25263 20 8 H 1S 0.11733 0.01437 0.21506 0.00126 0.25263 21 9 C 1S 0.37037 -0.39386 0.23463 -0.35696 -0.14205 22 1PX 0.08178 0.07855 0.08397 0.03537 0.19115 23 1PY -0.05289 0.07245 0.14141 -0.19595 0.16569 24 1PZ -0.00001 0.00000 0.00000 -0.00003 -0.00002 25 10 H 1S 0.14158 -0.18643 0.10716 -0.20497 -0.08947 26 11 H 1S 0.14157 -0.18645 0.10716 -0.20498 -0.08948 27 12 C 1S 0.37037 -0.39383 -0.23468 0.35696 -0.14204 28 1PX 0.08178 0.07856 -0.08396 -0.03537 0.19116 29 1PY 0.05289 -0.07246 0.14140 -0.19595 -0.16568 30 1PZ 0.00001 -0.00001 0.00000 -0.00003 -0.00001 31 13 H 1S 0.14157 -0.18642 -0.10718 0.20498 -0.08947 32 14 H 1S 0.14157 -0.18643 -0.10718 0.20498 -0.08948 6 7 8 9 10 O O O O O Eigenvalues -- -0.63174 -0.58839 -0.57273 -0.53429 -0.51127 1 1 C 1S -0.03843 -0.23706 -0.00021 -0.00593 -0.02893 2 1PX -0.32849 -0.19215 -0.00020 -0.21281 0.32211 3 1PY -0.19150 -0.11182 -0.00005 0.34578 0.02554 4 1PZ 0.00002 -0.00010 0.13116 -0.00005 -0.00003 5 2 C 1S -0.03842 0.23705 0.00020 -0.00593 0.02893 6 1PX -0.32849 0.19216 0.00021 -0.21280 -0.32211 7 1PY 0.19149 -0.11181 -0.00013 -0.34579 0.02553 8 1PZ -0.00001 -0.00008 0.13116 0.00000 -0.00002 9 3 C 1S -0.02598 -0.23863 -0.00021 -0.02493 0.07549 10 1PX -0.02052 0.08685 0.00004 0.41121 0.02858 11 1PY 0.35078 0.20791 0.00014 0.03226 0.46100 12 1PZ 0.00001 -0.00015 0.19966 0.00004 0.00003 13 4 C 1S -0.02598 0.23863 0.00021 -0.02493 -0.07549 14 1PX -0.02050 -0.08686 -0.00001 0.41122 -0.02860 15 1PY -0.35078 0.20791 0.00019 -0.03224 0.46100 16 1PZ 0.00004 -0.00021 0.19966 -0.00005 -0.00007 17 5 H 1S -0.26463 -0.27004 -0.00025 -0.03176 0.20258 18 6 H 1S -0.26463 0.27005 0.00028 -0.03177 -0.20258 19 7 H 1S -0.24083 -0.26607 -0.00021 -0.04556 -0.30469 20 8 H 1S -0.24083 0.26607 0.00022 -0.04556 0.30469 21 9 C 1S -0.00958 -0.18895 -0.00017 0.00278 -0.04294 22 1PX 0.22622 0.20497 0.00023 -0.27608 -0.18581 23 1PY -0.15308 -0.06441 -0.00012 -0.28722 0.01195 24 1PZ 0.00001 -0.00051 0.52438 -0.00004 0.00003 25 10 H 1S -0.11632 -0.17500 0.28966 0.03565 0.05161 26 11 H 1S -0.11641 -0.17452 -0.28991 0.03573 0.05163 27 12 C 1S -0.00958 0.18895 0.00016 0.00278 0.04294 28 1PX 0.22621 -0.20497 -0.00023 -0.27609 0.18581 29 1PY 0.15309 -0.06441 -0.00013 0.28721 0.01194 30 1PZ 0.00003 -0.00048 0.52439 0.00003 0.00010 31 13 H 1S -0.11635 0.17500 -0.28964 0.03568 -0.05166 32 14 H 1S -0.11637 0.17452 0.28993 0.03571 -0.05157 11 12 13 14 15 O O O O O Eigenvalues -- -0.48453 -0.46058 -0.42805 -0.41701 -0.41376 1 1 C 1S -0.06508 -0.00001 -0.03670 -0.01107 0.00002 2 1PX 0.23978 0.00002 -0.29519 0.02421 -0.00004 3 1PY 0.26504 0.00010 0.01115 0.35443 -0.00042 4 1PZ -0.00003 0.11376 -0.00005 0.00069 0.55468 5 2 C 1S -0.06508 0.00001 0.03670 -0.01107 0.00002 6 1PX 0.23978 -0.00005 0.29519 0.02423 -0.00005 7 1PY -0.26503 -0.00009 0.01117 -0.35443 0.00050 8 1PZ 0.00002 -0.11376 -0.00003 0.00077 0.55468 9 3 C 1S 0.01805 -0.00002 0.02753 -0.00932 0.00003 10 1PX -0.10745 0.00009 -0.37388 -0.02903 -0.00001 11 1PY 0.03578 0.00009 0.09772 0.31377 -0.00040 12 1PZ -0.00002 -0.24341 -0.00008 0.00055 0.37710 13 4 C 1S 0.01805 -0.00003 -0.02753 -0.00932 0.00000 14 1PX -0.10745 0.00005 0.37388 -0.02901 0.00009 15 1PY -0.03578 0.00003 0.09774 -0.31377 0.00048 16 1PZ 0.00000 0.24342 -0.00007 0.00052 0.37710 17 5 H 1S 0.22235 0.00004 -0.24466 0.15140 -0.00021 18 6 H 1S 0.22234 0.00000 0.24466 0.15141 -0.00019 19 7 H 1S -0.01871 -0.00009 -0.06179 -0.28558 0.00038 20 8 H 1S -0.01871 -0.00002 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0.00000 0.00000 1.11250 14 1PX 0.00000 0.00000 0.00000 0.97386 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05132 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99108 17 5 H 1S 0.00000 0.85896 18 6 H 1S 0.00000 0.00000 0.85896 19 7 H 1S 0.00000 0.00000 0.00000 0.86695 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86695 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08219 22 1PX 0.00000 1.03495 23 1PY 0.00000 0.00000 0.99709 24 1PZ 0.00000 0.00000 0.00000 1.14168 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86164 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86165 27 12 C 1S 0.00000 1.08219 28 1PX 0.00000 0.00000 1.03495 29 1PY 0.00000 0.00000 0.00000 0.99709 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.14168 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86164 32 14 H 1S 0.00000 0.86164 Gross orbital populations: 1 1 1 C 1S 1.10258 2 1PX 1.04255 3 1PY 0.99230 4 1PZ 1.02873 5 2 C 1S 1.10257 6 1PX 1.04255 7 1PY 0.99229 8 1PZ 1.02873 9 3 C 1S 1.11250 10 1PX 0.97386 11 1PY 1.05132 12 1PZ 0.99108 13 4 C 1S 1.11250 14 1PX 0.97386 15 1PY 1.05132 16 1PZ 0.99108 17 5 H 1S 0.85896 18 6 H 1S 0.85896 19 7 H 1S 0.86695 20 8 H 1S 0.86695 21 9 C 1S 1.08219 22 1PX 1.03495 23 1PY 0.99709 24 1PZ 1.14168 25 10 H 1S 0.86164 26 11 H 1S 0.86165 27 12 C 1S 1.08219 28 1PX 1.03495 29 1PY 0.99709 30 1PZ 1.14168 31 13 H 1S 0.86164 32 14 H 1S 0.86164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128748 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128747 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858963 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858963 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866951 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866951 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.255911 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861638 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861646 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.255910 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.861640 0.000000 14 H 0.000000 0.861644 Mulliken charges: 1 1 C -0.166146 2 C -0.166146 3 C -0.128748 4 C -0.128747 5 H 0.141037 6 H 0.141037 7 H 0.133049 8 H 0.133049 9 C -0.255911 10 H 0.138362 11 H 0.138354 12 C -0.255910 13 H 0.138360 14 H 0.138356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025109 2 C -0.025108 3 C 0.004302 4 C 0.004303 9 C 0.020806 12 C 0.020807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8433 Y= 0.0000 Z= 0.0000 Tot= 0.8433 N-N= 1.326245893804D+02 E-N=-2.257179904660D+02 KE=-1.967243754492D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071428 -1.079911 2 O -0.953790 -0.963440 3 O -0.949343 -0.950582 4 O -0.798424 -0.790392 5 O -0.760394 -0.751744 6 O -0.631741 -0.617122 7 O -0.588387 -0.618615 8 O -0.572728 -0.574495 9 O -0.534293 -0.461570 10 O -0.511270 -0.498042 11 O -0.484526 -0.473020 12 O -0.460579 -0.478155 13 O -0.428052 -0.412342 14 O -0.417011 -0.408644 15 O -0.413764 -0.414136 16 O -0.321933 -0.344011 17 V 0.021924 -0.264834 18 V 0.081391 -0.224232 19 V 0.146757 -0.178878 20 V 0.153307 -0.187411 21 V 0.171302 -0.182275 22 V 0.182707 -0.160276 23 V 0.196520 -0.237281 24 V 0.211632 -0.179246 25 V 0.216504 -0.223722 26 V 0.219110 -0.211366 27 V 0.221554 -0.227484 28 V 0.228959 -0.227949 29 V 0.232771 -0.216128 30 V 0.236328 -0.211976 31 V 0.241875 -0.158244 32 V 0.242050 -0.192540 Total kinetic energy from orbitals=-1.967243754492D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C6H8|LLT15|17-Oct-2017|0| |# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint| |Title Card Required||0,1|C,-2.326826714,0.9655223114,0.0002356672|C,- 0.865218916,0.9654799,0.0004406894|C,-0.1749085562,2.1153498166,-0.000 2012317|C,-3.0170695865,2.1154352672,-0.0007005947|H,-2.8196105183,-0. 0043391869,0.0009075408|H,-0.3724911724,-0.0044102178,0.0011836011|H,0 .9137371703,2.1320842051,0.0000259611|H,-4.1057154803,2.1322315023,-0. 0007838211|C,-2.3674575827,3.4667206782,-0.0017581133|H,-2.7312745321, 4.0312004358,-0.8865897632|H,-2.7318942284,4.0329597822,0.881675926|C, -0.8244411966,3.466675789,-0.0012342242|H,-0.4605660212,4.0325463606,0 .8826748319|H,-0.4599992957,4.0314717362,-0.8855965493||Version=EM64W- G09RevD.01|State=1-A|HF=0.0317117|RMSD=4.613e-009|RMSF=6.987e-005|Dipo le=0.0000079,0.3317855,-0.0002597|PG=C01 [X(C6H8)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 11:58:10 2017.