Entering Gaussian System, Link 0=g09 Input=PENCEN_opt_STAGE_2.com Output=PENCEN_opt_STAGE_2.log Initial command: /local/software/gaussian/g09/l1.exe "/scratch/jj1m21/Gau-208783.inp" -scrdir="/scratch/jj1m21/" Entering Link 1 = /local/software/gaussian/g09/l1.exe PID= 208785. 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: ES64L-G09RevD.01 24-Apr-2013 24-Apr-2022 ****************************************** %NProcShared=20 Will use up to 20 processors via shared memory. %mem=3840MB ------------------------------------------------- # B3LYP/6-311G** NoSymm Opt Geom=PrintInputOrient ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=2110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=2110,15=1/2; 99//99; 2/9=2110,15=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=2110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ PENCEN_opt_STAGE_2 ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 2 C -0.71692 6.10805 0. C 0.71479 6.10805 0. C -0.71479 -6.10805 0. C 0.71692 -6.10805 0. C -1.40935 4.93516 -0.00006 C 1.40751 4.9353 -0.00016 C -1.40751 -4.9353 0.00016 C 1.40935 -4.93516 0.00006 C -1.40658 2.46416 -0.00003 C 1.40554 2.46435 -0.00016 C -1.40554 -2.46435 0.00016 C 1.40658 -2.46416 0.00003 C -1.4065 -0.00012 0.00008 C 1.4065 0.00012 -0.00008 C -0.72756 3.67266 -0.00017 C 0.72608 3.67264 -0.00011 C -0.72608 -3.67264 0.00011 C 0.72756 -3.67266 0.00017 C -0.72788 1.22452 -0.00008 C 0.72734 1.2245 -0.00003 C -0.72734 -1.2245 0.00003 C 0.72788 -1.22452 0.00008 H -1.24647 7.05405 0.00027 H 1.2442 7.05413 0.00015 H -1.2442 -7.05413 -0.00015 H 1.24647 -7.05405 -0.00027 H -2.49439 4.93446 0.00012 H 2.49256 4.9352 -0.0004 H -2.49256 -4.9352 0.0004 H 2.49439 -4.93446 -0.00012 H -2.49238 2.46428 0.00031 H 2.49134 2.46537 -0.00043 H -2.49134 -2.46537 0.00043 H 2.49238 -2.46428 -0.00031 H -2.4922 -0.0006 0.00041 H 2.4922 0.0006 -0.0004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4317 estimate D2E/DX2 ! ! R2 R(1,5) 1.362 estimate D2E/DX2 ! ! R3 R(1,23) 1.0841 estimate D2E/DX2 ! ! R4 R(2,6) 1.3621 estimate D2E/DX2 ! ! R5 R(2,24) 1.0841 estimate D2E/DX2 ! ! R6 R(3,4) 1.4317 estimate D2E/DX2 ! ! R7 R(3,7) 1.3621 estimate D2E/DX2 ! ! R8 R(3,25) 1.0841 estimate D2E/DX2 ! ! R9 R(4,8) 1.362 estimate D2E/DX2 ! ! R10 R(4,26) 1.0841 estimate D2E/DX2 ! ! R11 R(5,15) 1.4348 estimate D2E/DX2 ! ! R12 R(5,27) 1.085 estimate D2E/DX2 ! ! R13 R(6,16) 1.4348 estimate D2E/DX2 ! ! R14 R(6,28) 1.0851 estimate D2E/DX2 ! ! R15 R(7,17) 1.4348 estimate D2E/DX2 ! ! R16 R(7,29) 1.0851 estimate D2E/DX2 ! ! R17 R(8,18) 1.4348 estimate D2E/DX2 ! ! R18 R(8,30) 1.085 estimate D2E/DX2 ! ! R19 R(9,15) 1.3862 estimate D2E/DX2 ! ! R20 R(9,19) 1.4133 estimate D2E/DX2 ! ! R21 R(9,31) 1.0858 estimate D2E/DX2 ! ! R22 R(10,16) 1.3862 estimate D2E/DX2 ! ! R23 R(10,20) 1.4132 estimate D2E/DX2 ! ! R24 R(10,32) 1.0858 estimate D2E/DX2 ! ! R25 R(11,17) 1.3862 estimate D2E/DX2 ! ! R26 R(11,21) 1.4132 estimate D2E/DX2 ! ! R27 R(11,33) 1.0858 estimate D2E/DX2 ! ! R28 R(12,18) 1.3862 estimate D2E/DX2 ! ! R29 R(12,22) 1.4133 estimate D2E/DX2 ! ! R30 R(12,34) 1.0858 estimate D2E/DX2 ! ! R31 R(13,19) 1.4001 estimate D2E/DX2 ! ! R32 R(13,21) 1.4001 estimate D2E/DX2 ! ! R33 R(13,35) 1.0857 estimate D2E/DX2 ! ! R34 R(14,20) 1.4001 estimate D2E/DX2 ! ! R35 R(14,22) 1.4001 estimate D2E/DX2 ! ! R36 R(14,36) 1.0857 estimate D2E/DX2 ! ! R37 R(15,16) 1.4536 estimate D2E/DX2 ! ! R38 R(17,18) 1.4536 estimate D2E/DX2 ! ! R39 R(19,20) 1.4552 estimate D2E/DX2 ! ! R40 R(21,22) 1.4552 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.5564 estimate D2E/DX2 ! ! A2 A(2,1,23) 119.239 estimate D2E/DX2 ! ! A3 A(5,1,23) 120.2047 estimate D2E/DX2 ! ! A4 A(1,2,6) 120.5697 estimate D2E/DX2 ! ! A5 A(1,2,24) 119.2308 estimate D2E/DX2 ! ! A6 A(6,2,24) 120.1995 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.5697 estimate D2E/DX2 ! ! A8 A(4,3,25) 119.2308 estimate D2E/DX2 ! ! A9 A(7,3,25) 120.1996 estimate D2E/DX2 ! ! A10 A(3,4,8) 120.5563 estimate D2E/DX2 ! ! A11 A(3,4,26) 119.239 estimate D2E/DX2 ! ! A12 A(8,4,26) 120.2047 estimate D2E/DX2 ! ! A13 A(1,5,15) 121.073 estimate D2E/DX2 ! ! A14 A(1,5,27) 120.5934 estimate D2E/DX2 ! ! A15 A(15,5,27) 118.3336 estimate D2E/DX2 ! ! A16 A(2,6,16) 121.0758 estimate D2E/DX2 ! ! A17 A(2,6,28) 120.5751 estimate D2E/DX2 ! ! A18 A(16,6,28) 118.3491 estimate D2E/DX2 ! ! A19 A(3,7,17) 121.0758 estimate D2E/DX2 ! ! A20 A(3,7,29) 120.5751 estimate D2E/DX2 ! ! A21 A(17,7,29) 118.3491 estimate D2E/DX2 ! ! A22 A(4,8,18) 121.073 estimate D2E/DX2 ! ! A23 A(4,8,30) 120.5934 estimate D2E/DX2 ! ! A24 A(18,8,30) 118.3336 estimate D2E/DX2 ! ! A25 A(15,9,19) 121.9693 estimate D2E/DX2 ! ! A26 A(15,9,31) 119.3237 estimate D2E/DX2 ! ! A27 A(19,9,31) 118.707 estimate D2E/DX2 ! ! A28 A(16,10,20) 121.9709 estimate D2E/DX2 ! ! A29 A(16,10,32) 119.2971 estimate D2E/DX2 ! ! A30 A(20,10,32) 118.7319 estimate D2E/DX2 ! ! A31 A(17,11,21) 121.9709 estimate D2E/DX2 ! ! A32 A(17,11,33) 119.2971 estimate D2E/DX2 ! ! A33 A(21,11,33) 118.7319 estimate D2E/DX2 ! ! A34 A(18,12,22) 121.9693 estimate D2E/DX2 ! ! A35 A(18,12,34) 119.3237 estimate D2E/DX2 ! ! A36 A(22,12,34) 118.707 estimate D2E/DX2 ! ! A37 A(19,13,21) 121.9904 estimate D2E/DX2 ! ! A38 A(19,13,35) 119.0181 estimate D2E/DX2 ! ! A39 A(21,13,35) 118.9915 estimate D2E/DX2 ! ! A40 A(20,14,22) 121.9905 estimate D2E/DX2 ! ! A41 A(20,14,36) 118.9915 estimate D2E/DX2 ! ! A42 A(22,14,36) 119.018 estimate D2E/DX2 ! ! A43 A(5,15,9) 122.2991 estimate D2E/DX2 ! ! A44 A(5,15,16) 118.3717 estimate D2E/DX2 ! ! A45 A(9,15,16) 119.3293 estimate D2E/DX2 ! ! A46 A(6,16,10) 122.2949 estimate D2E/DX2 ! ! A47 A(6,16,15) 118.3535 estimate D2E/DX2 ! ! A48 A(10,16,15) 119.3516 estimate D2E/DX2 ! ! A49 A(7,17,11) 122.2949 estimate D2E/DX2 ! ! A50 A(7,17,18) 118.3535 estimate D2E/DX2 ! ! A51 A(11,17,18) 119.3516 estimate D2E/DX2 ! ! A52 A(8,18,12) 122.299 estimate D2E/DX2 ! ! A53 A(8,18,17) 118.3717 estimate D2E/DX2 ! ! A54 A(12,18,17) 119.3293 estimate D2E/DX2 ! ! A55 A(9,19,13) 122.3069 estimate D2E/DX2 ! ! A56 A(9,19,20) 118.7011 estimate D2E/DX2 ! ! A57 A(13,19,20) 118.992 estimate D2E/DX2 ! ! A58 A(10,20,14) 122.3046 estimate D2E/DX2 ! ! A59 A(10,20,19) 118.6779 estimate D2E/DX2 ! ! A60 A(14,20,19) 119.0175 estimate D2E/DX2 ! ! A61 A(11,21,13) 122.3046 estimate D2E/DX2 ! ! A62 A(11,21,22) 118.6779 estimate D2E/DX2 ! ! A63 A(13,21,22) 119.0175 estimate D2E/DX2 ! ! A64 A(12,22,14) 122.3069 estimate D2E/DX2 ! ! A65 A(12,22,21) 118.7011 estimate D2E/DX2 ! ! A66 A(14,22,21) 118.992 estimate D2E/DX2 ! ! D1 D(5,1,2,6) 0.0047 estimate D2E/DX2 ! ! D2 D(5,1,2,24) -179.9939 estimate D2E/DX2 ! ! D3 D(23,1,2,6) 179.9912 estimate D2E/DX2 ! ! D4 D(23,1,2,24) -0.0074 estimate D2E/DX2 ! ! D5 D(2,1,5,15) -0.0021 estimate D2E/DX2 ! ! D6 D(2,1,5,27) 179.9887 estimate D2E/DX2 ! ! D7 D(23,1,5,15) -179.9884 estimate D2E/DX2 ! ! D8 D(23,1,5,27) 0.0024 estimate D2E/DX2 ! ! D9 D(1,2,6,16) -0.0104 estimate D2E/DX2 ! ! D10 D(1,2,6,28) 179.9852 estimate D2E/DX2 ! ! D11 D(24,2,6,16) 179.9882 estimate D2E/DX2 ! ! D12 D(24,2,6,28) -0.0162 estimate D2E/DX2 ! ! D13 D(7,3,4,8) -0.0047 estimate D2E/DX2 ! ! D14 D(7,3,4,26) -179.9912 estimate D2E/DX2 ! ! D15 D(25,3,4,8) 179.9939 estimate D2E/DX2 ! ! D16 D(25,3,4,26) 0.0073 estimate D2E/DX2 ! ! D17 D(4,3,7,17) 0.0104 estimate D2E/DX2 ! ! D18 D(4,3,7,29) -179.9852 estimate D2E/DX2 ! ! D19 D(25,3,7,17) -179.9882 estimate D2E/DX2 ! ! D20 D(25,3,7,29) 0.0162 estimate D2E/DX2 ! ! D21 D(3,4,8,18) 0.0021 estimate D2E/DX2 ! ! D22 D(3,4,8,30) -179.9888 estimate D2E/DX2 ! ! D23 D(26,4,8,18) 179.9885 estimate D2E/DX2 ! ! D24 D(26,4,8,30) -0.0024 estimate D2E/DX2 ! ! D25 D(1,5,15,9) 179.9899 estimate D2E/DX2 ! ! D26 D(1,5,15,16) 0.0051 estimate D2E/DX2 ! ! D27 D(27,5,15,9) -0.0012 estimate D2E/DX2 ! ! D28 D(27,5,15,16) -179.986 estimate D2E/DX2 ! ! D29 D(2,6,16,10) -179.9949 estimate D2E/DX2 ! ! D30 D(2,6,16,15) 0.0132 estimate D2E/DX2 ! ! D31 D(28,6,16,10) 0.0094 estimate D2E/DX2 ! ! D32 D(28,6,16,15) -179.9825 estimate D2E/DX2 ! ! D33 D(3,7,17,11) 179.9949 estimate D2E/DX2 ! ! D34 D(3,7,17,18) -0.0132 estimate D2E/DX2 ! ! D35 D(29,7,17,11) -0.0094 estimate D2E/DX2 ! ! D36 D(29,7,17,18) 179.9825 estimate D2E/DX2 ! ! D37 D(4,8,18,12) -179.9899 estimate D2E/DX2 ! ! D38 D(4,8,18,17) -0.0051 estimate D2E/DX2 ! ! D39 D(30,8,18,12) 0.0012 estimate D2E/DX2 ! ! D40 D(30,8,18,17) 179.986 estimate D2E/DX2 ! ! D41 D(19,9,15,5) -179.9969 estimate D2E/DX2 ! ! D42 D(19,9,15,16) -0.0122 estimate D2E/DX2 ! ! D43 D(31,9,15,5) -0.0081 estimate D2E/DX2 ! ! D44 D(31,9,15,16) 179.9766 estimate D2E/DX2 ! ! D45 D(15,9,19,13) 179.9991 estimate D2E/DX2 ! ! D46 D(15,9,19,20) 0.0113 estimate D2E/DX2 ! ! D47 D(31,9,19,13) 0.0103 estimate D2E/DX2 ! ! D48 D(31,9,19,20) -179.9776 estimate D2E/DX2 ! ! D49 D(20,10,16,6) 179.9963 estimate D2E/DX2 ! ! D50 D(20,10,16,15) -0.0118 estimate D2E/DX2 ! ! D51 D(32,10,16,6) -0.0116 estimate D2E/DX2 ! ! D52 D(32,10,16,15) 179.9803 estimate D2E/DX2 ! ! D53 D(16,10,20,14) 179.9998 estimate D2E/DX2 ! ! D54 D(16,10,20,19) 0.0109 estimate D2E/DX2 ! ! D55 D(32,10,20,14) 0.0077 estimate D2E/DX2 ! ! D56 D(32,10,20,19) -179.9812 estimate D2E/DX2 ! ! D57 D(21,11,17,7) -179.9963 estimate D2E/DX2 ! ! D58 D(21,11,17,18) 0.0118 estimate D2E/DX2 ! ! D59 D(33,11,17,7) 0.0116 estimate D2E/DX2 ! ! D60 D(33,11,17,18) -179.9803 estimate D2E/DX2 ! ! D61 D(17,11,21,13) -179.9999 estimate D2E/DX2 ! ! D62 D(17,11,21,22) -0.0109 estimate D2E/DX2 ! ! D63 D(33,11,21,13) -0.0078 estimate D2E/DX2 ! ! D64 D(33,11,21,22) 179.9812 estimate D2E/DX2 ! ! D65 D(22,12,18,8) 179.9969 estimate D2E/DX2 ! ! D66 D(22,12,18,17) 0.0122 estimate D2E/DX2 ! ! D67 D(34,12,18,8) 0.0081 estimate D2E/DX2 ! ! D68 D(34,12,18,17) -179.9765 estimate D2E/DX2 ! ! D69 D(18,12,22,14) -179.9991 estimate D2E/DX2 ! ! D70 D(18,12,22,21) -0.0113 estimate D2E/DX2 ! ! D71 D(34,12,22,14) -0.0103 estimate D2E/DX2 ! ! D72 D(34,12,22,21) 179.9775 estimate D2E/DX2 ! ! D73 D(21,13,19,9) 179.9997 estimate D2E/DX2 ! ! D74 D(21,13,19,20) -0.0126 estimate D2E/DX2 ! ! D75 D(35,13,19,9) -0.0094 estimate D2E/DX2 ! ! D76 D(35,13,19,20) 179.9783 estimate D2E/DX2 ! ! D77 D(19,13,21,11) -179.9985 estimate D2E/DX2 ! ! D78 D(19,13,21,22) 0.0126 estimate D2E/DX2 ! ! D79 D(35,13,21,11) 0.0106 estimate D2E/DX2 ! ! D80 D(35,13,21,22) -179.9783 estimate D2E/DX2 ! ! D81 D(22,14,20,10) 179.9985 estimate D2E/DX2 ! ! D82 D(22,14,20,19) -0.0127 estimate D2E/DX2 ! ! D83 D(36,14,20,10) -0.0105 estimate D2E/DX2 ! ! D84 D(36,14,20,19) 179.9784 estimate D2E/DX2 ! ! D85 D(20,14,22,12) -179.9996 estimate D2E/DX2 ! ! D86 D(20,14,22,21) 0.0127 estimate D2E/DX2 ! ! D87 D(36,14,22,12) 0.0093 estimate D2E/DX2 ! ! D88 D(36,14,22,21) -179.9784 estimate D2E/DX2 ! ! D89 D(5,15,16,6) -0.0104 estimate D2E/DX2 ! ! D90 D(5,15,16,10) 179.9975 estimate D2E/DX2 ! ! D91 D(9,15,16,6) -179.9956 estimate D2E/DX2 ! ! D92 D(9,15,16,10) 0.0122 estimate D2E/DX2 ! ! D93 D(7,17,18,8) 0.0104 estimate D2E/DX2 ! ! D94 D(7,17,18,12) 179.9956 estimate D2E/DX2 ! ! D95 D(11,17,18,8) -179.9975 estimate D2E/DX2 ! ! D96 D(11,17,18,12) -0.0122 estimate D2E/DX2 ! ! D97 D(9,19,20,10) -0.0102 estimate D2E/DX2 ! ! D98 D(9,19,20,14) -179.9995 estimate D2E/DX2 ! ! D99 D(13,19,20,10) -179.9985 estimate D2E/DX2 ! ! D100 D(13,19,20,14) 0.0122 estimate D2E/DX2 ! ! D101 D(11,21,22,12) 0.0102 estimate D2E/DX2 ! ! D102 D(11,21,22,14) 179.9984 estimate D2E/DX2 ! ! D103 D(13,21,22,12) 179.9996 estimate D2E/DX2 ! ! D104 D(13,21,22,14) -0.0122 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 216 maximum allowed number of steps= 216. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716917 6.108045 0.000000 2 6 0 0.714786 6.108045 0.000000 3 6 0 -0.714786 -6.108045 0.000000 4 6 0 0.716917 -6.108045 0.000000 5 6 0 -1.409352 4.935163 -0.000061 6 6 0 1.407505 4.935304 -0.000158 7 6 0 -1.407505 -4.935304 0.000158 8 6 0 1.409352 -4.935162 0.000061 9 6 0 -1.406577 2.464158 -0.000031 10 6 0 1.405537 2.464355 -0.000158 11 6 0 -1.405537 -2.464355 0.000158 12 6 0 1.406577 -2.464158 0.000031 13 6 0 -1.406500 -0.000118 0.000083 14 6 0 1.406500 0.000117 -0.000084 15 6 0 -0.727556 3.672663 -0.000173 16 6 0 0.726078 3.672637 -0.000105 17 6 0 -0.726078 -3.672637 0.000105 18 6 0 0.727556 -3.672663 0.000173 19 6 0 -0.727880 1.224516 -0.000077 20 6 0 0.727341 1.224500 -0.000028 21 6 0 -0.727341 -1.224500 0.000029 22 6 0 0.727880 -1.224516 0.000078 23 1 0 -1.246466 7.054052 0.000273 24 1 0 1.244202 7.054127 0.000151 25 1 0 -1.244201 -7.054127 -0.000151 26 1 0 1.246467 -7.054052 -0.000273 27 1 0 -2.494392 4.934461 0.000122 28 1 0 2.492564 4.935201 -0.000400 29 1 0 -2.492564 -4.935202 0.000400 30 1 0 2.494392 -4.934460 -0.000122 31 1 0 -2.492384 2.464283 0.000305 32 1 0 2.491336 2.465367 -0.000433 33 1 0 -2.491337 -2.465367 0.000434 34 1 0 2.492383 -2.464282 -0.000306 35 1 0 -2.492203 -0.000599 0.000405 36 1 0 2.492203 0.000599 -0.000405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431703 0.000000 3 C 12.216090 12.299453 0.000000 4 C 12.299949 12.216090 1.431704 0.000000 5 C 1.362027 2.426441 11.065029 11.246043 0.000000 6 C 2.426621 1.362051 11.245429 11.064921 2.816857 7 C 11.064921 11.245429 1.362051 2.426622 9.870468 8 C 11.246042 11.065028 2.426441 1.362028 10.264912 9 C 3.708577 4.216408 8.600072 8.831302 2.471007 10 C 4.216787 3.708587 8.830731 8.600014 3.745463 11 C 8.600014 8.830731 3.708587 4.216787 7.399519 12 C 8.831302 8.600072 4.216408 3.708577 7.917033 13 C 6.146965 6.466027 6.146971 6.466505 4.935282 14 C 6.466504 6.146971 6.466027 6.146965 5.681875 15 C 2.435405 2.830448 9.780716 9.886797 1.434836 16 C 2.830803 2.435434 9.886245 9.780687 2.480732 17 C 9.780687 9.886245 2.435434 2.830803 8.634877 18 C 9.886797 9.780716 2.830448 2.435405 8.869106 19 C 4.883542 5.092165 7.332573 7.473546 3.772706 20 C 5.092631 4.883561 7.473015 7.332553 4.281878 21 C 7.332553 7.473015 4.883561 5.092632 6.197305 22 C 7.473546 7.332573 5.092165 4.883542 6.519924 23 H 1.084136 2.177484 13.172831 13.307730 2.125140 24 H 2.177397 1.084137 13.307156 13.172730 3.395785 25 H 13.172730 13.307156 1.084136 2.177397 11.990428 26 H 13.307730 13.172831 2.177486 1.084136 12.279847 27 H 2.129957 3.417034 11.184988 11.499976 1.085040 28 H 3.417064 2.129802 11.499582 11.185089 3.901916 29 H 11.185089 11.499582 2.129802 3.417065 9.929625 30 H 11.499975 11.184987 3.417034 2.129957 10.613609 31 H 4.053306 4.854168 8.754694 9.153383 2.697816 32 H 4.854069 4.052806 9.153285 8.755111 4.616845 33 H 8.755111 9.153285 4.052806 4.854071 7.479208 34 H 9.153382 8.754693 4.854168 4.053306 8.365126 35 H 6.361382 6.899298 6.360826 6.899229 5.053149 36 H 6.899228 6.360826 6.899298 6.361381 6.290633 6 7 8 9 10 6 C 0.000000 7 C 10.264170 0.000000 8 C 9.870467 2.816857 0.000000 9 C 3.745079 7.399462 7.917032 0.000000 10 C 2.470950 7.916322 7.399518 2.812114 0.000000 11 C 7.916322 2.470950 3.745463 4.928513 5.674003 12 C 7.399462 3.745079 2.471006 5.674692 4.928513 13 C 5.681286 4.935187 5.681874 2.464276 3.739141 14 C 4.935187 5.681286 4.935281 3.739638 2.464237 15 C 2.480473 8.634780 8.869105 1.386201 2.451549 16 C 1.434807 8.868418 8.634876 2.451252 1.386222 17 C 8.868418 1.434807 2.480732 6.174410 6.496649 18 C 8.634780 2.480473 1.434835 6.497314 6.174354 19 C 4.281334 6.197199 6.519923 1.413273 2.467523 20 C 3.772624 6.519260 6.197304 2.467865 1.413219 21 C 6.519260 3.772624 4.281877 3.750675 4.261082 22 C 6.197199 4.281334 3.772705 4.261716 3.750598 23 H 3.395976 11.990437 12.279846 4.592685 5.300796 24 H 2.125107 12.279170 11.990427 5.300419 4.592607 25 H 12.279170 2.125107 3.395785 9.519670 9.880415 26 H 11.990437 3.395977 2.125141 9.881040 9.519735 27 H 3.901897 9.929431 10.613609 2.699211 4.616370 28 H 1.085059 10.613078 9.929624 4.616206 2.699391 29 H 10.613078 1.085059 3.901916 7.478629 8.363529 30 H 9.929430 3.901897 1.085040 8.364037 7.478507 31 H 4.616826 7.478693 8.365126 1.085807 3.897921 32 H 2.697272 8.364861 7.479206 3.897913 1.085800 33 H 8.364861 2.697273 4.616846 5.047467 6.283931 34 H 7.478692 4.616825 2.697815 6.284219 5.047048 35 H 6.290538 5.052513 6.290632 2.693253 4.611765 36 H 5.052513 6.290538 5.053148 4.611899 2.692756 11 12 13 14 15 11 C 0.000000 12 C 2.812114 0.000000 13 C 2.464237 3.739639 0.000000 14 C 3.739141 2.464276 2.813000 0.000000 15 C 6.174354 6.497314 3.735008 4.247562 0.000000 16 C 6.496649 6.174410 4.247001 3.735020 1.453633 17 C 1.386222 2.451252 3.735020 4.247001 7.345300 18 C 2.451549 1.386201 4.247562 3.735008 7.488068 19 C 3.750598 4.261716 1.400090 2.460636 2.448147 20 C 4.261082 3.750675 2.460278 1.400132 2.847846 21 C 1.413219 2.467865 1.400132 2.460277 4.897163 22 C 2.467523 1.413273 2.460636 1.400090 5.108880 23 H 9.519735 9.881040 7.055984 7.536326 3.420973 24 H 9.880416 9.519670 7.535820 7.055876 3.914349 25 H 4.592607 5.300419 7.055876 7.535820 10.739225 26 H 5.300797 4.592685 7.536327 7.055984 10.906841 27 H 7.478508 8.364038 5.053076 6.290048 2.171139 28 H 8.363529 7.478629 6.289680 5.053176 3.458782 29 H 2.699391 4.616206 5.053176 6.289680 8.786955 30 H 4.616370 2.699210 6.290047 5.053075 9.190404 31 H 5.047049 6.284220 2.693031 4.612310 2.138879 32 H 6.283930 5.047467 4.612130 2.693386 3.437852 33 H 1.085801 3.897914 2.693386 4.612130 6.386418 34 H 3.897920 1.085806 4.612309 2.693029 6.930375 35 H 2.692756 4.611899 1.085703 3.898703 4.075148 36 H 4.611765 2.693253 3.898703 1.085704 4.883738 16 17 18 19 20 16 C 0.000000 17 C 7.487444 0.000000 18 C 7.345300 1.453633 0.000000 19 C 2.847331 4.897154 5.108880 0.000000 20 C 2.448138 5.108266 4.897163 1.455221 0.000000 21 C 5.108266 2.448138 2.847846 2.449016 2.848456 22 C 4.897154 2.847331 2.448147 2.849034 2.449016 23 H 3.914702 10.739304 10.906840 5.852557 6.154639 24 H 3.420954 10.906213 10.739225 6.154143 5.852495 25 H 10.906213 3.420954 3.914348 8.294728 8.510150 26 H 10.739304 3.914703 3.420973 8.510742 8.294812 27 H 3.458847 8.786870 9.190404 4.109046 4.913591 28 H 2.171300 9.189915 8.786955 4.913293 4.109175 29 H 9.189915 2.171300 3.458782 6.407513 6.950519 30 H 8.786869 3.458847 2.171139 6.950973 6.407438 31 H 3.437822 6.386049 6.930376 2.156501 3.450173 32 H 2.138607 6.930141 6.386418 3.450082 2.156718 33 H 6.930141 2.138607 3.437853 4.089623 4.896428 34 H 6.386048 3.437821 2.138878 4.896664 4.089313 35 H 4.883646 4.074686 4.883738 2.147963 3.444754 36 H 4.074686 4.883646 4.075148 3.444838 2.147713 21 22 23 24 25 21 C 0.000000 22 C 1.455221 0.000000 23 H 8.294812 8.510742 0.000000 24 H 8.510150 8.294728 2.490668 0.000000 25 H 5.852495 6.154143 14.108179 14.326025 0.000000 26 H 6.154640 5.852557 14.326664 14.108179 2.490668 27 H 6.407439 6.950974 2.459671 4.297681 12.053598 28 H 6.950519 6.407513 4.297659 2.459320 12.558161 29 H 4.109175 4.913293 12.053835 12.558161 2.459320 30 H 4.913590 4.109045 12.558600 12.053597 4.297681 31 H 4.089315 4.896666 4.755869 5.918509 9.599901 32 H 4.896428 4.089623 5.918378 4.755214 10.226192 33 H 2.156718 3.450083 9.600471 10.226193 4.755215 34 H 3.450171 2.156500 10.226322 9.599899 5.918508 35 H 2.147713 3.444838 7.163795 7.983100 7.163084 36 H 3.444754 2.147963 7.983035 7.163084 7.983099 26 27 28 29 30 26 H 0.000000 27 H 12.558601 0.000000 28 H 12.053835 4.986956 0.000000 29 H 4.297660 9.869663 11.057864 0.000000 30 H 2.459671 11.058191 9.869662 4.986956 0.000000 31 H 10.226324 2.470179 5.563735 7.399484 8.922406 32 H 9.600470 5.563624 2.469835 8.922314 7.399828 33 H 5.918379 7.399829 8.922314 2.469835 5.563624 34 H 4.755869 8.922406 7.399483 5.563734 2.470179 35 H 7.983035 4.935061 7.014986 4.934602 7.014921 36 H 7.163795 7.014922 4.934602 7.014986 4.935060 31 32 33 34 35 31 H 0.000000 32 H 4.983721 0.000000 33 H 4.929650 7.009934 0.000000 34 H 7.009897 4.929649 4.983720 0.000000 35 H 2.464882 5.560275 2.464768 5.560201 0.000000 36 H 5.560202 2.464768 5.560276 2.464881 4.984407 36 36 H 0.000000 Symmetry turned off by external request. Stoichiometry C22H14(1-,2) Framework group C1[X(C22H14)] Deg. of freedom 102 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3235942 0.1176924 0.1080819 Standard basis: 6-311G(d,p) (5D, 7F) 480 basis functions, 816 primitive gaussians, 502 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1494.1427744356 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 480 RedAO= T EigKep= 4.32D-05 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -847.039083664 A.U. after 15 cycles NFock= 15 Conv=0.89D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 0.7629 S= 0.5064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7629, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.05446 -10.05446 -10.05411 -10.05411 -10.05352 Alpha occ. eigenvalues -- -10.05352 -10.05316 -10.05316 -10.05230 -10.05230 Alpha occ. eigenvalues -- -10.05225 -10.05225 -10.05203 -10.05202 -10.05167 Alpha occ. eigenvalues -- -10.05167 -10.03686 -10.03686 -10.03685 -10.03685 Alpha occ. eigenvalues -- -10.03053 -10.03052 -0.75754 -0.74726 -0.72450 Alpha occ. eigenvalues -- -0.69359 -0.66306 -0.65472 -0.65290 -0.63005 Alpha occ. eigenvalues -- -0.61066 -0.59951 -0.56078 -0.54333 -0.49632 Alpha occ. eigenvalues -- -0.49533 -0.47913 -0.46987 -0.46327 -0.44891 Alpha occ. eigenvalues -- -0.39805 -0.39723 -0.39526 -0.36761 -0.35711 Alpha occ. eigenvalues -- -0.34570 -0.32956 -0.32801 -0.32350 -0.31084 Alpha occ. eigenvalues -- -0.30593 -0.29888 -0.28673 -0.28308 -0.28200 Alpha occ. eigenvalues -- -0.27618 -0.27210 -0.26867 -0.25394 -0.24115 Alpha occ. eigenvalues -- -0.23769 -0.22807 -0.21021 -0.20758 -0.20426 Alpha occ. eigenvalues -- -0.19776 -0.18594 -0.17074 -0.16021 -0.14138 Alpha occ. eigenvalues -- -0.11508 -0.10185 -0.05456 -0.00164 Alpha virt. eigenvalues -- 0.07333 0.10308 0.11943 0.14210 0.14697 Alpha virt. eigenvalues -- 0.14698 0.14763 0.15748 0.16065 0.16533 Alpha virt. eigenvalues -- 0.17851 0.18337 0.18621 0.19882 0.19929 Alpha virt. eigenvalues -- 0.20783 0.21425 0.22118 0.24267 0.26115 Alpha virt. eigenvalues -- 0.26649 0.29066 0.30743 0.31153 0.32403 Alpha virt. eigenvalues -- 0.35001 0.35958 0.36936 0.37287 0.37591 Alpha virt. eigenvalues -- 0.39245 0.39449 0.40457 0.40922 0.41200 Alpha virt. eigenvalues -- 0.41565 0.41993 0.43024 0.44287 0.44954 Alpha virt. eigenvalues -- 0.46673 0.48892 0.48923 0.49115 0.49654 Alpha virt. eigenvalues -- 0.49771 0.50232 0.50368 0.51128 0.51518 Alpha virt. eigenvalues -- 0.51780 0.51975 0.52365 0.52843 0.53810 Alpha virt. eigenvalues -- 0.53985 0.54127 0.54238 0.54398 0.54657 Alpha virt. eigenvalues -- 0.55856 0.56672 0.57227 0.57356 0.58172 Alpha virt. eigenvalues -- 0.58208 0.58626 0.58961 0.59827 0.60030 Alpha virt. eigenvalues -- 0.60303 0.60503 0.60555 0.61038 0.61199 Alpha virt. eigenvalues -- 0.61332 0.62931 0.63647 0.63981 0.64539 Alpha virt. eigenvalues -- 0.65534 0.65545 0.67809 0.69614 0.70166 Alpha virt. eigenvalues -- 0.70940 0.71141 0.72422 0.72500 0.72734 Alpha virt. eigenvalues -- 0.73126 0.74205 0.74306 0.74385 0.74457 Alpha virt. eigenvalues -- 0.74518 0.76354 0.77298 0.77764 0.78350 Alpha virt. eigenvalues -- 0.79586 0.80164 0.80244 0.82092 0.82839 Alpha virt. eigenvalues -- 0.83982 0.84185 0.84358 0.85236 0.88165 Alpha virt. eigenvalues -- 0.88304 0.88869 0.89763 0.90370 0.91332 Alpha virt. eigenvalues -- 0.92036 0.92271 0.93333 0.93620 0.95265 Alpha virt. eigenvalues -- 0.95272 0.97096 0.97096 0.97268 1.00466 Alpha virt. eigenvalues -- 1.02181 1.02399 1.03704 1.04830 1.05501 Alpha virt. eigenvalues -- 1.06983 1.08405 1.08745 1.08946 1.09130 Alpha virt. eigenvalues -- 1.09137 1.11618 1.12937 1.14070 1.15481 Alpha virt. eigenvalues -- 1.15491 1.15560 1.16349 1.18095 1.18374 Alpha virt. eigenvalues -- 1.18631 1.18639 1.20123 1.20221 1.20474 Alpha virt. eigenvalues -- 1.21028 1.22740 1.22769 1.24644 1.25624 Alpha virt. eigenvalues -- 1.25776 1.26178 1.27556 1.28092 1.30739 Alpha virt. eigenvalues -- 1.30903 1.32372 1.33357 1.35809 1.36314 Alpha virt. eigenvalues -- 1.39821 1.39947 1.42792 1.44672 1.45465 Alpha virt. eigenvalues -- 1.47465 1.50000 1.52070 1.52574 1.53159 Alpha virt. eigenvalues -- 1.53431 1.55283 1.56437 1.56550 1.57157 Alpha virt. eigenvalues -- 1.58664 1.59543 1.60150 1.61471 1.62424 Alpha virt. eigenvalues -- 1.62803 1.63265 1.63485 1.65041 1.65596 Alpha virt. eigenvalues -- 1.65900 1.65913 1.66625 1.67337 1.67679 Alpha virt. eigenvalues -- 1.69840 1.70509 1.71166 1.72650 1.72930 Alpha virt. eigenvalues -- 1.74394 1.75309 1.77294 1.79829 1.81460 Alpha virt. eigenvalues -- 1.82092 1.82555 1.83191 1.83919 1.84541 Alpha virt. eigenvalues -- 1.84567 1.85211 1.85684 1.86081 1.90130 Alpha virt. eigenvalues -- 1.91617 1.91635 1.92330 1.92911 1.94321 Alpha virt. eigenvalues -- 1.94776 1.95087 1.95750 1.96128 1.97537 Alpha virt. eigenvalues -- 1.99844 2.00078 2.00629 2.00802 2.01103 Alpha virt. eigenvalues -- 2.01575 2.03291 2.03891 2.03924 2.04607 Alpha virt. eigenvalues -- 2.04813 2.05308 2.06355 2.06958 2.07131 Alpha virt. eigenvalues -- 2.08176 2.10311 2.12152 2.12848 2.13464 Alpha virt. eigenvalues -- 2.14289 2.15681 2.18458 2.20849 2.21920 Alpha virt. eigenvalues -- 2.22124 2.22468 2.24878 2.26936 2.28472 Alpha virt. eigenvalues -- 2.28755 2.29855 2.32733 2.34075 2.34233 Alpha virt. eigenvalues -- 2.35066 2.36608 2.37098 2.39655 2.40042 Alpha virt. eigenvalues -- 2.40049 2.40854 2.41445 2.41668 2.45548 Alpha virt. eigenvalues -- 2.48442 2.51241 2.52287 2.52950 2.54990 Alpha virt. eigenvalues -- 2.55412 2.59186 2.59256 2.60261 2.64446 Alpha virt. eigenvalues -- 2.65286 2.66208 2.66247 2.67743 2.69023 Alpha virt. eigenvalues -- 2.70806 2.71032 2.71783 2.71910 2.72357 Alpha virt. eigenvalues -- 2.73886 2.74027 2.74284 2.75115 2.75631 Alpha virt. eigenvalues -- 2.76482 2.78434 2.78831 2.78980 2.79333 Alpha virt. eigenvalues -- 2.81315 2.81370 2.81642 2.82236 2.82252 Alpha virt. eigenvalues -- 2.82611 2.82834 2.83451 2.85750 2.87299 Alpha virt. eigenvalues -- 2.87590 2.89110 2.89511 2.90351 2.90863 Alpha virt. eigenvalues -- 2.91394 2.91623 2.93641 2.94867 2.98980 Alpha virt. eigenvalues -- 2.99137 2.99766 3.00182 3.03528 3.05242 Alpha virt. eigenvalues -- 3.05557 3.06597 3.08844 3.09031 3.12384 Alpha virt. eigenvalues -- 3.12780 3.15840 3.18728 3.20515 3.20783 Alpha virt. eigenvalues -- 3.28816 3.28906 3.30342 3.33145 3.33290 Alpha virt. eigenvalues -- 3.37107 3.41917 3.42512 3.44739 3.48543 Alpha virt. eigenvalues -- 3.49094 3.49201 3.49233 3.51552 3.53050 Alpha virt. eigenvalues -- 3.54983 3.58047 3.58364 3.60184 3.60446 Alpha virt. eigenvalues -- 3.63189 3.65881 3.70361 3.71764 3.75209 Alpha virt. eigenvalues -- 3.75651 3.76455 3.77154 3.79173 3.81138 Alpha virt. eigenvalues -- 3.81248 4.12473 4.12531 4.13803 4.14116 Alpha virt. eigenvalues -- 4.28813 4.29105 4.30782 4.34416 4.35773 Alpha virt. eigenvalues -- 4.36206 4.38650 4.51716 4.75864 4.92111 Alpha virt. eigenvalues -- 4.92446 4.94048 4.96169 4.96796 23.52765 Alpha virt. eigenvalues -- 23.67603 23.82158 23.91218 23.93548 23.94931 Alpha virt. eigenvalues -- 23.99103 24.01986 24.02647 24.05622 24.11151 Alpha virt. eigenvalues -- 24.11945 24.23248 24.23980 24.24376 24.26438 Alpha virt. eigenvalues -- 24.27639 24.28312 24.28342 24.28433 24.33002 Alpha virt. eigenvalues 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0.000000 0.000000 24 H -0.000004 -0.000040 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 -0.000040 -0.000004 0.000000 0.000000 26 H 0.000000 0.000000 -0.000004 -0.000040 0.000000 0.000000 27 H 0.005423 0.000030 0.000000 0.000000 0.000017 0.000000 28 H 0.000030 0.005426 0.000000 0.000000 0.000000 0.000017 29 H 0.000000 0.000000 0.005426 0.000030 0.000017 0.000000 30 H 0.000000 0.000000 0.000030 0.005423 0.000000 0.000017 31 H 0.650575 0.000114 0.000018 0.000000 0.005213 0.000027 32 H 0.000114 0.650573 0.000000 0.000018 0.000027 0.005213 33 H 0.000018 0.000000 0.650574 0.000114 0.005213 0.000027 34 H 0.000000 0.000018 0.000114 0.650574 0.000027 0.005213 35 H 0.005213 0.000027 0.005213 0.000027 0.654969 0.000114 36 H 0.000027 0.005213 0.000027 0.005213 0.000114 0.654969 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.038615 0.025220 0.000000 0.000000 -0.025604 -0.005856 2 C 0.025220 0.038595 0.000000 0.000000 -0.005858 -0.025598 3 C 0.000000 0.000000 0.038595 0.025220 0.000000 0.000000 4 C 0.000000 0.000000 0.025220 0.038615 0.000000 0.000000 5 C -0.025604 -0.005858 0.000000 0.000000 0.064235 0.003981 6 C -0.005856 -0.025598 0.000000 0.000000 0.003981 0.064224 7 C 0.000000 0.000000 -0.025598 -0.005856 0.000000 0.000000 8 C 0.000000 0.000000 -0.005858 -0.025604 0.000000 0.000000 9 C 0.000840 0.000215 0.000000 0.000000 -0.007781 -0.000850 10 C 0.000215 0.000840 0.000000 0.000000 -0.000849 -0.007780 11 C 0.000000 0.000000 0.000840 0.000215 0.000000 0.000000 12 C 0.000000 0.000000 0.000215 0.000840 0.000000 0.000000 13 C -0.000001 0.000000 -0.000001 0.000000 0.000058 0.000005 14 C 0.000000 -0.000001 0.000000 -0.000001 0.000005 0.000058 15 C -0.001815 -0.001922 0.000000 0.000000 0.018667 0.002575 16 C -0.001920 -0.001812 0.000000 0.000000 0.002573 0.018663 17 C 0.000000 0.000000 -0.001812 -0.001920 0.000000 0.000000 18 C 0.000000 0.000000 -0.001922 -0.001815 0.000000 0.000000 19 C 0.000017 0.000004 0.000000 0.000000 -0.000337 -0.000055 20 C 0.000004 0.000017 0.000000 0.000000 -0.000055 -0.000337 21 C 0.000000 0.000000 0.000017 0.000004 0.000000 0.000000 22 C 0.000000 0.000000 0.000004 0.000017 0.000000 0.000000 23 H 0.000821 -0.000152 0.000000 0.000000 -0.000042 0.000027 24 H -0.000152 0.000821 0.000000 0.000000 0.000027 -0.000042 25 H 0.000000 0.000000 0.000821 -0.000152 0.000000 0.000000 26 H 0.000000 0.000000 -0.000152 0.000821 0.000000 0.000000 27 H 0.000238 -0.000073 0.000000 0.000000 0.000713 -0.000029 28 H -0.000073 0.000238 0.000000 0.000000 -0.000029 0.000712 29 H 0.000000 0.000000 0.000238 -0.000073 0.000000 0.000000 30 H 0.000000 0.000000 -0.000073 0.000238 0.000000 0.000000 31 H -0.000009 0.000000 0.000000 0.000000 0.000314 0.000004 32 H 0.000000 -0.000009 0.000000 0.000000 0.000004 0.000314 33 H 0.000000 0.000000 -0.000009 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000840 0.000215 0.000000 0.000000 2 C 0.000000 0.000000 0.000215 0.000840 0.000000 0.000000 3 C -0.025598 -0.005858 0.000000 0.000000 0.000840 0.000215 4 C -0.005856 -0.025604 0.000000 0.000000 0.000215 0.000840 5 C 0.000000 0.000000 -0.007781 -0.000849 0.000000 0.000000 6 C 0.000000 0.000000 -0.000850 -0.007780 0.000000 0.000000 7 C 0.064224 0.003981 0.000000 0.000000 -0.007780 -0.000850 8 C 0.003981 0.064235 0.000000 0.000000 -0.000849 -0.007781 9 C 0.000000 0.000000 0.182199 0.006247 0.000074 0.000006 10 C 0.000000 0.000000 0.006247 0.182176 0.000006 0.000074 11 C -0.007780 -0.000849 0.000074 0.000006 0.182176 0.006247 12 C -0.000850 -0.007781 0.000006 0.000074 0.006247 0.182200 13 C 0.000058 0.000005 -0.013253 -0.001316 -0.013253 -0.001316 14 C 0.000005 0.000058 -0.001316 -0.013253 -0.001316 -0.013253 15 C 0.000000 0.000000 -0.025989 -0.002764 -0.000001 0.000000 16 C 0.000000 0.000000 -0.002766 -0.025979 0.000000 -0.000001 17 C 0.018663 0.002573 -0.000001 0.000000 -0.025979 -0.002766 18 C 0.002575 0.018667 0.000000 -0.000001 -0.002764 -0.025989 19 C 0.000000 0.000000 0.011957 0.002413 0.000042 0.000011 20 C 0.000000 0.000000 0.002406 0.011952 0.000011 0.000043 21 C -0.000337 -0.000055 0.000043 0.000011 0.011952 0.002406 22 C -0.000055 -0.000337 0.000011 0.000042 0.002413 0.011957 23 H 0.000000 0.000000 0.000003 -0.000001 0.000000 0.000000 24 H 0.000000 0.000000 -0.000001 0.000003 0.000000 0.000000 25 H -0.000042 0.000027 0.000000 0.000000 0.000003 -0.000001 26 H 0.000027 -0.000042 0.000000 0.000000 -0.000001 0.000003 27 H 0.000000 0.000000 -0.000038 0.000004 0.000000 0.000000 28 H 0.000000 0.000000 0.000004 -0.000038 0.000000 0.000000 29 H 0.000712 -0.000029 0.000000 0.000000 -0.000038 0.000004 30 H -0.000029 0.000713 0.000000 0.000000 0.000004 -0.000038 31 H 0.000000 0.000000 0.002649 -0.000045 -0.000001 0.000000 32 H 0.000000 0.000000 -0.000045 0.002649 0.000000 -0.000001 33 H 0.000314 0.000004 -0.000001 0.000000 0.002649 -0.000045 34 H 0.000004 0.000314 0.000000 -0.000001 -0.000045 0.002649 35 H -0.000001 0.000000 0.000302 0.000008 0.000303 0.000008 36 H 0.000000 -0.000001 0.000008 0.000303 0.000008 0.000302 13 14 15 16 17 18 1 C -0.000001 0.000000 -0.001815 -0.001920 0.000000 0.000000 2 C 0.000000 -0.000001 -0.001922 -0.001812 0.000000 0.000000 3 C -0.000001 0.000000 0.000000 0.000000 -0.001812 -0.001922 4 C 0.000000 -0.000001 0.000000 0.000000 -0.001920 -0.001815 5 C 0.000058 0.000005 0.018667 0.002573 0.000000 0.000000 6 C 0.000005 0.000058 0.002575 0.018663 0.000000 0.000000 7 C 0.000058 0.000005 0.000000 0.000000 0.018663 0.002575 8 C 0.000005 0.000058 0.000000 0.000000 0.002573 0.018667 9 C -0.013253 -0.001316 -0.025989 -0.002766 -0.000001 0.000000 10 C -0.001316 -0.013253 -0.002764 -0.025979 0.000000 -0.000001 11 C -0.013253 -0.001316 -0.000001 0.000000 -0.025979 -0.002764 12 C -0.001316 -0.013253 0.000000 -0.000001 -0.002766 -0.025989 13 C 0.241247 0.007505 0.000557 0.000107 0.000557 0.000107 14 C 0.007505 0.241248 0.000107 0.000557 0.000107 0.000557 15 C 0.000557 0.000107 -0.013739 0.012724 0.000000 0.000000 16 C 0.000107 0.000557 0.012724 -0.013765 0.000000 0.000000 17 C 0.000557 0.000107 0.000000 0.000000 -0.013765 0.012724 18 C 0.000107 0.000557 0.000000 0.000000 0.012724 -0.013739 19 C -0.009524 -0.000073 -0.002565 0.000380 0.000021 -0.000005 20 C -0.000069 -0.009516 0.000382 -0.002564 -0.000004 0.000021 21 C -0.009516 -0.000069 0.000021 -0.000004 -0.002564 0.000382 22 C -0.000073 -0.009524 -0.000005 0.000021 0.000380 -0.002565 23 H 0.000000 0.000000 -0.000032 -0.000035 0.000000 0.000000 24 H 0.000000 0.000000 -0.000035 -0.000033 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 -0.000033 -0.000035 26 H 0.000000 0.000000 0.000000 0.000000 -0.000035 -0.000032 27 H -0.000001 0.000000 -0.000079 -0.000023 0.000000 0.000000 28 H 0.000000 -0.000001 -0.000023 -0.000078 0.000000 0.000000 29 H -0.000001 0.000000 0.000000 0.000000 -0.000078 -0.000023 30 H 0.000000 -0.000001 0.000000 0.000000 -0.000023 -0.000079 31 H 0.000110 0.000009 0.000043 -0.000261 0.000000 0.000000 32 H 0.000009 0.000109 -0.000261 0.000040 0.000000 0.000000 33 H 0.000109 0.000009 0.000000 0.000000 0.000040 -0.000261 34 H 0.000009 0.000110 0.000000 0.000000 -0.000261 0.000043 35 H 0.003323 -0.000047 -0.000053 0.000001 -0.000053 0.000001 36 H -0.000047 0.003323 0.000001 -0.000053 0.000001 -0.000053 19 20 21 22 23 24 1 C 0.000017 0.000004 0.000000 0.000000 0.000821 -0.000152 2 C 0.000004 0.000017 0.000000 0.000000 -0.000152 0.000821 3 C 0.000000 0.000000 0.000017 0.000004 0.000000 0.000000 4 C 0.000000 0.000000 0.000004 0.000017 0.000000 0.000000 5 C -0.000337 -0.000055 0.000000 0.000000 -0.000042 0.000027 6 C -0.000055 -0.000337 0.000000 0.000000 0.000027 -0.000042 7 C 0.000000 0.000000 -0.000337 -0.000055 0.000000 0.000000 8 C 0.000000 0.000000 -0.000055 -0.000337 0.000000 0.000000 9 C 0.011957 0.002406 0.000043 0.000011 0.000003 -0.000001 10 C 0.002413 0.011952 0.000011 0.000042 -0.000001 0.000003 11 C 0.000042 0.000011 0.011952 0.002413 0.000000 0.000000 12 C 0.000011 0.000043 0.002406 0.011957 0.000000 0.000000 13 C -0.009524 -0.000069 -0.009516 -0.000073 0.000000 0.000000 14 C -0.000073 -0.009516 -0.000069 -0.009524 0.000000 0.000000 15 C -0.002565 0.000382 0.000021 -0.000005 -0.000032 -0.000035 16 C 0.000380 -0.002564 -0.000004 0.000021 -0.000035 -0.000033 17 C 0.000021 -0.000004 -0.002564 0.000380 0.000000 0.000000 18 C -0.000005 0.000021 0.000382 -0.002565 0.000000 0.000000 19 C -0.058359 0.003532 -0.003016 0.001549 0.000000 0.000000 20 C 0.003532 -0.058374 0.001548 -0.003016 0.000000 0.000000 21 C -0.003016 0.001548 -0.058374 0.003532 0.000000 0.000000 22 C 0.001549 -0.003016 0.003532 -0.058359 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.002993 0.000085 24 H 0.000000 0.000000 0.000000 0.000000 0.000085 -0.002992 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000025 0.000000 0.000000 0.000000 0.000113 0.000003 28 H 0.000000 -0.000025 0.000000 0.000000 0.000003 0.000113 29 H 0.000000 0.000000 -0.000025 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 -0.000025 0.000000 0.000000 31 H 0.000000 -0.000158 -0.000047 0.000000 0.000000 0.000000 32 H -0.000158 0.000003 0.000000 -0.000047 0.000000 0.000000 33 H -0.000047 0.000000 0.000003 -0.000158 0.000000 0.000000 34 H 0.000000 -0.000047 -0.000158 0.000000 0.000000 0.000000 35 H 0.000100 -0.000284 0.000096 -0.000284 0.000000 0.000000 36 H -0.000284 0.000096 -0.000284 0.000100 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000238 -0.000073 0.000000 0.000000 2 C 0.000000 0.000000 -0.000073 0.000238 0.000000 0.000000 3 C 0.000821 -0.000152 0.000000 0.000000 0.000238 -0.000073 4 C -0.000152 0.000821 0.000000 0.000000 -0.000073 0.000238 5 C 0.000000 0.000000 0.000713 -0.000029 0.000000 0.000000 6 C 0.000000 0.000000 -0.000029 0.000712 0.000000 0.000000 7 C -0.000042 0.000027 0.000000 0.000000 0.000712 -0.000029 8 C 0.000027 -0.000042 0.000000 0.000000 -0.000029 0.000713 9 C 0.000000 0.000000 -0.000038 0.000004 0.000000 0.000000 10 C 0.000000 0.000000 0.000004 -0.000038 0.000000 0.000000 11 C 0.000003 -0.000001 0.000000 0.000000 -0.000038 0.000004 12 C -0.000001 0.000003 0.000000 0.000000 0.000004 -0.000038 13 C 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 14 C 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 15 C 0.000000 0.000000 -0.000079 -0.000023 0.000000 0.000000 16 C 0.000000 0.000000 -0.000023 -0.000078 0.000000 0.000000 17 C -0.000033 -0.000035 0.000000 0.000000 -0.000078 -0.000023 18 C -0.000035 -0.000032 0.000000 0.000000 -0.000023 -0.000079 19 C 0.000000 0.000000 -0.000025 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000025 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000025 23 H 0.000000 0.000000 0.000113 0.000003 0.000000 0.000000 24 H 0.000000 0.000000 0.000003 0.000113 0.000000 0.000000 25 H -0.002992 0.000085 0.000000 0.000000 0.000113 0.000003 26 H 0.000085 -0.002993 0.000000 0.000000 0.000003 0.000113 27 H 0.000000 0.000000 -0.004319 -0.000001 0.000000 0.000000 28 H 0.000000 0.000000 -0.000001 -0.004318 0.000000 0.000000 29 H 0.000113 0.000003 0.000000 0.000000 -0.004318 -0.000001 30 H 0.000003 0.000113 0.000000 0.000000 -0.000001 -0.004319 31 H 0.000000 0.000000 -0.000014 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000014 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 -0.000014 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000014 35 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 36 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 31 32 33 34 35 36 1 C -0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 -0.000009 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.000009 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 5 C 0.000314 0.000004 0.000000 0.000000 -0.000001 0.000000 6 C 0.000004 0.000314 0.000000 0.000000 0.000000 -0.000001 7 C 0.000000 0.000000 0.000314 0.000004 -0.000001 0.000000 8 C 0.000000 0.000000 0.000004 0.000314 0.000000 -0.000001 9 C 0.002649 -0.000045 -0.000001 0.000000 0.000302 0.000008 10 C -0.000045 0.002649 0.000000 -0.000001 0.000008 0.000303 11 C -0.000001 0.000000 0.002649 -0.000045 0.000303 0.000008 12 C 0.000000 -0.000001 -0.000045 0.002649 0.000008 0.000302 13 C 0.000110 0.000009 0.000109 0.000009 0.003323 -0.000047 14 C 0.000009 0.000109 0.000009 0.000110 -0.000047 0.003323 15 C 0.000043 -0.000261 0.000000 0.000000 -0.000053 0.000001 16 C -0.000261 0.000040 0.000000 0.000000 0.000001 -0.000053 17 C 0.000000 0.000000 0.000040 -0.000261 -0.000053 0.000001 18 C 0.000000 0.000000 -0.000261 0.000043 0.000001 -0.000053 19 C 0.000000 -0.000158 -0.000047 0.000000 0.000100 -0.000284 20 C -0.000158 0.000003 0.000000 -0.000047 -0.000284 0.000096 21 C -0.000047 0.000000 0.000003 -0.000158 0.000096 -0.000284 22 C 0.000000 -0.000047 -0.000158 0.000000 -0.000284 0.000100 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000014 0.000000 0.000000 0.000000 -0.000001 0.000000 28 H 0.000000 -0.000014 0.000000 0.000000 0.000000 -0.000001 29 H 0.000000 0.000000 -0.000014 0.000000 -0.000001 0.000000 30 H 0.000000 0.000000 0.000000 -0.000014 0.000000 -0.000001 31 H -0.010976 -0.000001 -0.000001 0.000000 0.000041 0.000000 32 H -0.000001 -0.010974 0.000000 -0.000001 0.000000 0.000041 33 H -0.000001 0.000000 -0.010974 -0.000001 0.000041 0.000000 34 H 0.000000 -0.000001 -0.000001 -0.010976 0.000000 0.000041 35 H 0.000041 0.000000 0.000041 0.000000 -0.014402 -0.000001 36 H 0.000000 0.000041 0.000000 0.000041 -0.000001 -0.014402 Mulliken charges and spin densities: 1 2 1 C -0.115517 0.030540 2 C -0.115499 0.030523 3 C -0.115499 0.030523 4 C -0.115517 0.030540 5 C -0.080365 0.050022 6 C -0.080493 0.050017 7 C -0.080493 0.050017 8 C -0.080365 0.050022 9 C -0.069824 0.154925 10 C -0.069875 0.154915 11 C -0.069876 0.154915 12 C -0.069824 0.154925 13 C -0.082752 0.205394 14 C -0.082752 0.205394 15 C -0.052405 -0.014204 16 C -0.052331 -0.014227 17 C -0.052331 -0.014227 18 C -0.052405 -0.014204 19 C -0.036775 -0.054420 20 C -0.036754 -0.054434 21 C -0.036754 -0.054434 22 C -0.036775 -0.054420 23 H 0.050865 -0.002201 24 H 0.050852 -0.002201 25 H 0.050852 -0.002201 26 H 0.050865 -0.002201 27 H 0.046088 -0.003533 28 H 0.046087 -0.003531 29 H 0.046087 -0.003531 30 H 0.046088 -0.003533 31 H 0.034247 -0.008341 32 H 0.034249 -0.008339 33 H 0.034249 -0.008339 34 H 0.034247 -0.008341 35 H 0.030202 -0.010904 36 H 0.030202 -0.010904 Sum of Mulliken charges = -1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.064652 0.028338 2 C -0.064647 0.028322 3 C -0.064647 0.028322 4 C -0.064652 0.028338 5 C -0.034277 0.046490 6 C -0.034406 0.046486 7 C -0.034406 0.046486 8 C -0.034277 0.046489 9 C -0.035577 0.146583 10 C -0.035626 0.146576 11 C -0.035627 0.146576 12 C -0.035576 0.146584 13 C -0.052550 0.194490 14 C -0.052551 0.194490 15 C -0.052405 -0.014204 16 C -0.052331 -0.014227 17 C -0.052331 -0.014227 18 C -0.052405 -0.014204 19 C -0.036775 -0.054420 20 C -0.036754 -0.054434 21 C -0.036754 -0.054434 22 C -0.036775 -0.054420 Electronic spatial extent (au): = 9391.5391 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.6285 YY= -206.4428 ZZ= -141.1274 XY= 0.0145 XZ= -0.0050 YZ= 0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.7711 YY= -48.0432 ZZ= 17.2722 XY= 0.0145 XZ= -0.0050 YZ= 0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1236.0760 YYYY= -14156.2129 ZZZZ= -163.6211 XXXY= 1.0708 XXXZ= -0.0077 YYYX= 1.3683 YYYZ= 0.3140 ZZZX= 0.0316 ZZZY= 0.0917 XXYY= -2232.6891 XXZZ= -269.0866 YYZZ= -2298.0726 XXYZ= 0.0320 YYXZ= -0.0500 ZZXY= 0.3937 N-N= 1.494142774436D+03 E-N=-4.972735614591D+03 KE= 8.436244942949D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00052 -0.58318 -0.20809 -0.19453 2 C(13) -0.00052 -0.58423 -0.20847 -0.19488 3 C(13) -0.00052 -0.58423 -0.20847 -0.19488 4 C(13) -0.00052 -0.58317 -0.20809 -0.19452 5 C(13) 0.00199 2.23288 0.79675 0.74481 6 C(13) 0.00199 2.23346 0.79695 0.74500 7 C(13) 0.00199 2.23346 0.79695 0.74500 8 C(13) 0.00199 2.23288 0.79675 0.74481 9 C(13) 0.00850 9.55801 3.41053 3.18821 10 C(13) 0.00850 9.55735 3.41030 3.18799 11 C(13) 0.00850 9.55735 3.41030 3.18799 12 C(13) 0.00850 9.55800 3.41053 3.18821 13 C(13) 0.01166 13.10667 4.67679 4.37192 14 C(13) 0.01166 13.10668 4.67679 4.37192 15 C(13) -0.00542 -6.09378 -2.17441 -2.03267 16 C(13) -0.00542 -6.09532 -2.17496 -2.03318 17 C(13) -0.00542 -6.09532 -2.17496 -2.03318 18 C(13) -0.00542 -6.09378 -2.17441 -2.03267 19 C(13) -0.01015 -11.40856 -4.07086 -3.80548 20 C(13) -0.01015 -11.40905 -4.07103 -3.80565 21 C(13) -0.01015 -11.40904 -4.07103 -3.80565 22 C(13) -0.01015 -11.40857 -4.07086 -3.80549 23 H(1) -0.00051 -2.28707 -0.81608 -0.76289 24 H(1) -0.00051 -2.28606 -0.81572 -0.76255 25 H(1) -0.00051 -2.28606 -0.81572 -0.76255 26 H(1) -0.00051 -2.28708 -0.81609 -0.76289 27 H(1) -0.00076 -3.41137 -1.21726 -1.13791 28 H(1) -0.00076 -3.41066 -1.21701 -1.13768 29 H(1) -0.00076 -3.41066 -1.21701 -1.13767 30 H(1) -0.00076 -3.41137 -1.21726 -1.13791 31 H(1) -0.00193 -8.64742 -3.08561 -2.88447 32 H(1) -0.00193 -8.64591 -3.08507 -2.88396 33 H(1) -0.00193 -8.64590 -3.08507 -2.88396 34 H(1) -0.00193 -8.64743 -3.08562 -2.88447 35 H(1) -0.00251 -11.21411 -4.00147 -3.74062 36 H(1) -0.00251 -11.21411 -4.00147 -3.74063 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.019379 -0.018150 0.037529 2 Atom -0.019372 -0.018145 0.037517 3 Atom -0.019372 -0.018145 0.037517 4 Atom -0.019379 -0.018150 0.037529 5 Atom -0.030524 -0.029439 0.059963 6 Atom -0.030519 -0.029435 0.059954 7 Atom -0.030519 -0.029435 0.059954 8 Atom -0.030524 -0.029439 0.059963 9 Atom -0.083951 -0.083804 0.167755 10 Atom -0.083938 -0.083793 0.167732 11 Atom -0.083938 -0.083793 0.167731 12 Atom -0.083951 -0.083804 0.167755 13 Atom -0.109946 -0.110363 0.220309 14 Atom -0.109946 -0.110363 0.220309 15 Atom -0.000337 0.005248 -0.004912 16 Atom -0.000323 0.005257 -0.004934 17 Atom -0.000323 0.005257 -0.004935 18 Atom -0.000337 0.005248 -0.004912 19 Atom 0.017900 0.026569 -0.044469 20 Atom 0.017907 0.026573 -0.044481 21 Atom 0.017907 0.026573 -0.044481 22 Atom 0.017900 0.026569 -0.044469 23 Atom -0.000401 0.001497 -0.001096 24 Atom -0.000401 0.001497 -0.001096 25 Atom -0.000401 0.001497 -0.001096 26 Atom -0.000401 0.001497 -0.001096 27 Atom 0.004369 -0.002805 -0.001564 28 Atom 0.004368 -0.002803 -0.001564 29 Atom 0.004367 -0.002803 -0.001564 30 Atom 0.004369 -0.002805 -0.001564 31 Atom 0.010637 -0.008501 -0.002136 32 Atom 0.010634 -0.008498 -0.002137 33 Atom 0.010634 -0.008497 -0.002137 34 Atom 0.010637 -0.008501 -0.002136 35 Atom 0.013679 -0.011364 -0.002315 36 Atom 0.013679 -0.011364 -0.002315 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000636 0.000001 -0.000010 2 Atom -0.000637 -0.000005 -0.000011 3 Atom -0.000637 -0.000005 -0.000011 4 Atom 0.000636 0.000001 -0.000010 5 Atom -0.000250 0.000014 -0.000012 6 Atom 0.000249 0.000020 -0.000004 7 Atom 0.000249 0.000020 -0.000004 8 Atom -0.000250 0.000014 -0.000012 9 Atom -0.000255 0.000067 0.000013 10 Atom 0.000253 0.000054 0.000013 11 Atom 0.000253 0.000054 0.000013 12 Atom -0.000255 0.000067 0.000013 13 Atom -0.000001 0.000084 0.000011 14 Atom -0.000001 0.000084 0.000011 15 Atom 0.001686 -0.000002 0.000004 16 Atom -0.001689 -0.000004 0.000002 17 Atom -0.001689 -0.000004 0.000002 18 Atom 0.001686 -0.000002 0.000004 19 Atom 0.000872 0.000000 -0.000004 20 Atom -0.000878 0.000001 -0.000003 21 Atom -0.000878 0.000001 -0.000003 22 Atom 0.000872 0.000000 -0.000004 23 Atom -0.003589 -0.000001 0.000001 24 Atom 0.003588 0.000000 0.000000 25 Atom 0.003588 0.000000 0.000000 26 Atom -0.003589 -0.000001 0.000001 27 Atom -0.001641 -0.000001 0.000000 28 Atom 0.001645 -0.000001 0.000000 29 Atom 0.001645 -0.000001 0.000000 30 Atom -0.001641 -0.000001 0.000000 31 Atom -0.001378 -0.000003 0.000000 32 Atom 0.001394 -0.000003 0.000000 33 Atom 0.001394 -0.000003 0.000000 34 Atom -0.001378 -0.000003 0.000000 35 Atom 0.000012 -0.000004 0.000000 36 Atom 0.000012 -0.000004 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0196 -2.637 -0.941 -0.880 0.9205 -0.3907 -0.0001 1 C(13) Bbb -0.0179 -2.399 -0.856 -0.800 0.3907 0.9205 0.0002 Bcc 0.0375 5.036 1.797 1.680 0.0000 -0.0002 1.0000 Baa -0.0196 -2.636 -0.941 -0.879 0.9203 0.3912 0.0002 2 C(13) Bbb -0.0179 -2.398 -0.856 -0.800 -0.3912 0.9203 0.0001 Bcc 0.0375 5.034 1.796 1.679 -0.0001 -0.0002 1.0000 Baa -0.0196 -2.636 -0.941 -0.879 0.9203 0.3912 0.0002 3 C(13) Bbb -0.0179 -2.398 -0.856 -0.800 -0.3912 0.9203 0.0001 Bcc 0.0375 5.034 1.796 1.679 -0.0001 -0.0002 1.0000 Baa -0.0196 -2.637 -0.941 -0.880 0.9205 -0.3907 -0.0001 4 C(13) Bbb -0.0179 -2.399 -0.856 -0.800 0.3907 0.9205 0.0002 Bcc 0.0375 5.036 1.797 1.680 0.0000 -0.0002 1.0000 Baa -0.0306 -4.103 -1.464 -1.369 0.9768 0.2140 -0.0001 5 C(13) Bbb -0.0294 -3.943 -1.407 -1.315 -0.2140 0.9768 0.0002 Bcc 0.0600 8.046 2.871 2.684 0.0002 -0.0001 1.0000 Baa -0.0306 -4.103 -1.464 -1.369 0.9768 -0.2141 -0.0002 6 C(13) Bbb -0.0294 -3.943 -1.407 -1.315 0.2141 0.9768 0.0000 Bcc 0.0600 8.045 2.871 2.684 0.0002 0.0000 1.0000 Baa -0.0306 -4.103 -1.464 -1.369 0.9768 -0.2141 -0.0002 7 C(13) Bbb -0.0294 -3.943 -1.407 -1.315 0.2141 0.9768 0.0000 Bcc 0.0600 8.045 2.871 2.684 0.0002 0.0000 1.0000 Baa -0.0306 -4.103 -1.464 -1.369 0.9768 0.2140 -0.0001 8 C(13) Bbb -0.0294 -3.943 -1.407 -1.315 -0.2140 0.9768 0.0002 Bcc 0.0600 8.046 2.871 2.684 0.0002 -0.0001 1.0000 Baa -0.0841 -11.291 -4.029 -3.766 0.7987 0.6017 -0.0002 9 C(13) Bbb -0.0836 -11.220 -4.004 -3.743 -0.6017 0.7987 0.0001 Bcc 0.1678 22.511 8.033 7.509 0.0003 0.0001 1.0000 Baa -0.0841 -11.289 -4.028 -3.766 0.7986 -0.6019 -0.0001 10 C(13) Bbb -0.0836 -11.219 -4.003 -3.742 0.6019 0.7986 -0.0002 Bcc 0.1677 22.508 8.031 7.508 0.0002 0.0001 1.0000 Baa -0.0841 -11.289 -4.028 -3.766 0.7986 -0.6019 -0.0001 11 C(13) Bbb -0.0836 -11.219 -4.003 -3.742 0.6019 0.7986 -0.0002 Bcc 0.1677 22.508 8.031 7.508 0.0002 0.0001 1.0000 Baa -0.0841 -11.291 -4.029 -3.766 0.7987 0.6017 -0.0002 12 C(13) Bbb -0.0836 -11.220 -4.004 -3.743 -0.6017 0.7987 0.0001 Bcc 0.1678 22.511 8.033 7.509 0.0003 0.0001 1.0000 Baa -0.1104 -14.810 -5.284 -4.940 0.0034 1.0000 0.0000 13 C(13) Bbb -0.1099 -14.754 -5.264 -4.921 1.0000 -0.0034 -0.0003 Bcc 0.2203 29.563 10.549 9.861 0.0003 0.0000 1.0000 Baa -0.1104 -14.810 -5.284 -4.940 0.0034 1.0000 0.0000 14 C(13) Bbb -0.1099 -14.754 -5.264 -4.921 1.0000 -0.0034 -0.0003 Bcc 0.2203 29.563 10.549 9.861 0.0003 0.0000 1.0000 Baa -0.0049 -0.659 -0.235 -0.220 0.0006 -0.0005 1.0000 15 C(13) Bbb -0.0008 -0.108 -0.039 -0.036 0.9634 -0.2682 -0.0007 Bcc 0.0057 0.767 0.274 0.256 0.2682 0.9634 0.0003 Baa -0.0049 -0.662 -0.236 -0.221 0.0008 -0.0001 1.0000 16 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 0.9632 0.2688 -0.0008 Bcc 0.0057 0.769 0.274 0.256 -0.2688 0.9632 0.0003 Baa -0.0049 -0.662 -0.236 -0.221 0.0008 -0.0001 1.0000 17 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 0.9632 0.2688 -0.0008 Bcc 0.0057 0.769 0.274 0.256 -0.2688 0.9632 0.0003 Baa -0.0049 -0.659 -0.235 -0.220 0.0006 -0.0005 1.0000 18 C(13) Bbb -0.0008 -0.108 -0.039 -0.036 0.9634 -0.2682 -0.0007 Bcc 0.0057 0.767 0.274 0.256 0.2682 0.9634 0.0003 Baa -0.0445 -5.967 -2.129 -1.990 0.0000 0.0001 1.0000 19 C(13) Bbb 0.0178 2.390 0.853 0.797 0.9951 -0.0991 0.0000 Bcc 0.0267 3.577 1.276 1.193 0.0991 0.9951 -0.0001 Baa -0.0445 -5.969 -2.130 -1.991 0.0000 0.0000 1.0000 20 C(13) Bbb 0.0178 2.391 0.853 0.798 0.9950 0.0998 0.0000 Bcc 0.0267 3.578 1.277 1.193 -0.0998 0.9950 0.0000 Baa -0.0445 -5.969 -2.130 -1.991 0.0000 0.0000 1.0000 21 C(13) Bbb 0.0178 2.391 0.853 0.798 0.9950 0.0998 0.0000 Bcc 0.0267 3.578 1.277 1.193 -0.0998 0.9950 0.0000 Baa -0.0445 -5.967 -2.129 -1.990 0.0000 0.0001 1.0000 22 C(13) Bbb 0.0178 2.390 0.853 0.797 0.9951 -0.0991 0.0000 Bcc 0.0267 3.577 1.276 1.193 0.0991 0.9951 -0.0001 Baa -0.0032 -1.688 -0.602 -0.563 0.7923 0.6101 0.0000 23 H(1) Bbb -0.0011 -0.585 -0.209 -0.195 0.0001 -0.0002 1.0000 Bcc 0.0043 2.273 0.811 0.758 -0.6101 0.7923 0.0002 Baa -0.0032 -1.688 -0.602 -0.563 0.7924 -0.6100 0.0000 24 H(1) Bbb -0.0011 -0.585 -0.209 -0.195 0.0000 0.0000 1.0000 Bcc 0.0043 2.273 0.811 0.758 0.6100 0.7924 0.0000 Baa -0.0032 -1.688 -0.602 -0.563 0.7924 -0.6100 0.0000 25 H(1) Bbb -0.0011 -0.585 -0.209 -0.195 0.0000 0.0000 1.0000 Bcc 0.0043 2.273 0.811 0.758 0.6100 0.7924 0.0000 Baa -0.0032 -1.688 -0.602 -0.563 0.7923 0.6101 0.0000 26 H(1) Bbb -0.0011 -0.585 -0.209 -0.195 0.0001 -0.0002 1.0000 Bcc 0.0043 2.273 0.811 0.758 -0.6101 0.7923 0.0002 Baa -0.0032 -1.687 -0.602 -0.563 0.2129 0.9771 0.0004 27 H(1) Bbb -0.0016 -0.835 -0.298 -0.278 0.0001 -0.0004 1.0000 Bcc 0.0047 2.522 0.900 0.841 0.9771 -0.2129 -0.0002 Baa -0.0032 -1.687 -0.602 -0.563 -0.2134 0.9770 0.0000 28 H(1) Bbb -0.0016 -0.835 -0.298 -0.278 0.0002 0.0001 1.0000 Bcc 0.0047 2.522 0.900 0.841 0.9770 0.2134 -0.0002 Baa -0.0032 -1.687 -0.602 -0.563 -0.2134 0.9770 0.0000 29 H(1) Bbb -0.0016 -0.835 -0.298 -0.278 0.0002 0.0001 1.0000 Bcc 0.0047 2.522 0.900 0.841 0.9770 0.2134 -0.0002 Baa -0.0032 -1.687 -0.602 -0.563 0.2129 0.9771 0.0004 30 H(1) Bbb -0.0016 -0.835 -0.298 -0.278 0.0001 -0.0004 1.0000 Bcc 0.0047 2.522 0.900 0.841 0.9771 -0.2129 -0.0002 Baa -0.0086 -4.588 -1.637 -1.530 0.0714 0.9974 0.0000 31 H(1) Bbb -0.0021 -1.140 -0.407 -0.380 0.0003 0.0000 1.0000 Bcc 0.0107 5.728 2.044 1.911 0.9974 -0.0714 -0.0003 Baa -0.0086 -4.588 -1.637 -1.530 -0.0723 0.9974 -0.0001 32 H(1) Bbb -0.0021 -1.140 -0.407 -0.380 0.0002 0.0001 1.0000 Bcc 0.0107 5.728 2.044 1.911 0.9974 0.0723 -0.0003 Baa -0.0086 -4.588 -1.637 -1.530 -0.0723 0.9974 -0.0001 33 H(1) Bbb -0.0021 -1.140 -0.407 -0.380 0.0002 0.0001 1.0000 Bcc 0.0107 5.728 2.044 1.911 0.9974 0.0723 -0.0003 Baa -0.0086 -4.588 -1.637 -1.531 0.0714 0.9974 0.0000 34 H(1) Bbb -0.0021 -1.140 -0.407 -0.380 0.0003 0.0000 1.0000 Bcc 0.0107 5.728 2.044 1.911 0.9974 -0.0714 -0.0003 Baa -0.0114 -6.063 -2.163 -2.022 -0.0005 1.0000 0.0000 35 H(1) Bbb -0.0023 -1.235 -0.441 -0.412 0.0003 0.0000 1.0000 Bcc 0.0137 7.298 2.604 2.434 1.0000 0.0005 -0.0003 Baa -0.0114 -6.063 -2.163 -2.022 -0.0005 1.0000 0.0000 36 H(1) Bbb -0.0023 -1.235 -0.441 -0.412 0.0003 0.0000 1.0000 Bcc 0.0137 7.298 2.604 2.434 1.0000 0.0005 -0.0003 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011557889 0.009543801 0.000017493 2 6 -0.011546387 0.009577934 -0.000004883 3 6 0.011547206 -0.009577763 0.000004833 4 6 -0.011558448 -0.009543402 -0.000017397 5 6 0.002575083 -0.012087007 0.000002662 6 6 -0.002559841 -0.012026221 -0.000004080 7 6 0.002559885 0.012026145 0.000004083 8 6 -0.002574887 0.012086077 -0.000002687 9 6 0.001902459 -0.010929309 0.000002284 10 6 -0.001895409 -0.010843996 -0.000004268 11 6 0.001894842 0.010843962 0.000004304 12 6 -0.001903256 0.010929501 -0.000002300 13 6 0.001257437 -0.000044059 0.000003291 14 6 -0.001257025 0.000044119 -0.000003116 15 6 0.002176846 0.013498524 0.000028793 16 6 -0.002179434 0.013573047 -0.000029229 17 6 0.002179384 -0.013573022 0.000029246 18 6 -0.002177062 -0.013498095 -0.000028799 19 6 -0.004267941 0.006386397 0.000030015 20 6 0.004267171 0.006451430 -0.000031144 21 6 -0.004267305 -0.006451376 0.000031063 22 6 0.004267751 -0.006386498 -0.000030098 23 1 -0.000360977 0.001406985 -0.000004977 24 1 0.000368118 0.001407174 -0.000006120 25 1 -0.000368333 -0.001407408 0.000006136 26 1 0.000360933 -0.001406884 0.000004932 27 1 -0.001090575 -0.000326503 -0.000006109 28 1 0.001080160 -0.000351926 0.000010279 29 1 -0.001080160 0.000351923 -0.000010278 30 1 0.001090598 0.000326556 0.000006117 31 1 -0.000858227 -0.000168900 -0.000012222 32 1 0.000864442 -0.000208867 0.000010838 33 1 -0.000863815 0.000208865 -0.000010857 34 1 0.000859072 0.000168798 0.000012243 35 1 -0.000751392 0.000020155 -0.000011693 36 1 0.000751202 -0.000020159 0.000011644 ------------------------------------------------------------------- Cartesian Forces: Max 0.013573047 RMS 0.005276013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011669692 RMS 0.002870012 Search for a local minimum. Step number 1 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01643 0.01648 0.01698 0.01735 0.01742 Eigenvalues --- 0.01748 0.01778 0.01825 0.01838 0.01864 Eigenvalues --- 0.01877 0.01879 0.01937 0.01937 0.01969 Eigenvalues --- 0.01970 0.02087 0.02087 0.02087 0.02093 Eigenvalues --- 0.02093 0.02102 0.02102 0.02120 0.02120 Eigenvalues --- 0.02124 0.02125 0.02132 0.02132 0.02222 Eigenvalues --- 0.02222 0.02357 0.02357 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22463 Eigenvalues --- 0.22483 0.22956 0.23241 0.23433 0.23707 Eigenvalues --- 0.23886 0.24150 0.24546 0.24572 0.25000 Eigenvalues --- 0.25000 0.25000 0.33235 0.34441 0.35302 Eigenvalues --- 0.35302 0.35302 0.35303 0.35314 0.35314 Eigenvalues --- 0.35390 0.35390 0.35392 0.35392 0.35499 Eigenvalues --- 0.35499 0.35499 0.35499 0.35988 0.37171 Eigenvalues --- 0.38348 0.38351 0.39468 0.39475 0.40477 Eigenvalues --- 0.40477 0.40697 0.40916 0.41802 0.43015 Eigenvalues --- 0.43046 0.44605 0.45599 0.45606 0.46606 Eigenvalues --- 0.46608 0.47432 0.47461 0.50329 0.50329 Eigenvalues --- 0.51771 0.51771 RFO step: Lambda=-4.27739795D-03 EMin= 1.64326313D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02275288 RMS(Int)= 0.00003780 Iteration 2 RMS(Cart)= 0.00004170 RMS(Int)= 0.00001448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70553 -0.00850 0.00000 -0.01969 -0.01967 2.68586 R2 2.57386 0.01083 0.00000 0.02081 0.02082 2.59468 R3 2.04872 0.00140 0.00000 0.00391 0.00391 2.05263 R4 2.57390 0.01080 0.00000 0.02076 0.02078 2.59468 R5 2.04872 0.00141 0.00000 0.00392 0.00392 2.05264 R6 2.70553 -0.00850 0.00000 -0.01969 -0.01967 2.68586 R7 2.57390 0.01080 0.00000 0.02076 0.02078 2.59468 R8 2.04872 0.00141 0.00000 0.00392 0.00392 2.05264 R9 2.57386 0.01083 0.00000 0.02081 0.02082 2.59468 R10 2.04872 0.00140 0.00000 0.00391 0.00391 2.05263 R11 2.71145 -0.00325 0.00000 -0.00844 -0.00845 2.70300 R12 2.05043 0.00109 0.00000 0.00305 0.00305 2.05347 R13 2.71139 -0.00323 0.00000 -0.00837 -0.00839 2.70301 R14 2.05046 0.00108 0.00000 0.00302 0.00302 2.05348 R15 2.71139 -0.00323 0.00000 -0.00837 -0.00838 2.70301 R16 2.05046 0.00108 0.00000 0.00302 0.00302 2.05348 R17 2.71144 -0.00325 0.00000 -0.00844 -0.00845 2.70300 R18 2.05043 0.00109 0.00000 0.00305 0.00305 2.05347 R19 2.61954 0.01167 0.00000 0.02434 0.02435 2.64389 R20 2.67070 -0.00070 0.00000 -0.00184 -0.00185 2.66885 R21 2.05188 0.00086 0.00000 0.00240 0.00240 2.05428 R22 2.61958 0.01165 0.00000 0.02429 0.02430 2.64388 R23 2.67060 -0.00065 0.00000 -0.00173 -0.00174 2.66885 R24 2.05186 0.00086 0.00000 0.00242 0.00242 2.05428 R25 2.61958 0.01165 0.00000 0.02429 0.02430 2.64388 R26 2.67060 -0.00065 0.00000 -0.00173 -0.00174 2.66885 R27 2.05187 0.00086 0.00000 0.00242 0.00242 2.05428 R28 2.61954 0.01167 0.00000 0.02434 0.02435 2.64389 R29 2.67070 -0.00070 0.00000 -0.00184 -0.00185 2.66885 R30 2.05188 0.00086 0.00000 0.00240 0.00240 2.05428 R31 2.64579 0.00641 0.00000 0.01393 0.01393 2.65972 R32 2.64587 0.00637 0.00000 0.01385 0.01385 2.65972 R33 2.05168 0.00075 0.00000 0.00210 0.00210 2.05378 R34 2.64587 0.00637 0.00000 0.01385 0.01385 2.65972 R35 2.64579 0.00641 0.00000 0.01393 0.01393 2.65972 R36 2.05168 0.00075 0.00000 0.00210 0.00210 2.05378 R37 2.74697 -0.00410 0.00000 -0.01115 -0.01115 2.73582 R38 2.74697 -0.00410 0.00000 -0.01115 -0.01115 2.73582 R39 2.74997 0.00073 0.00000 0.00130 0.00128 2.75125 R40 2.74997 0.00073 0.00000 0.00130 0.00128 2.75125 A1 2.10411 -0.00257 0.00000 -0.00898 -0.00894 2.09517 A2 2.08111 0.00091 0.00000 0.00217 0.00215 2.08326 A3 2.09797 0.00167 0.00000 0.00681 0.00679 2.10476 A4 2.10434 -0.00262 0.00000 -0.00918 -0.00914 2.09520 A5 2.08097 0.00093 0.00000 0.00231 0.00229 2.08326 A6 2.09788 0.00168 0.00000 0.00687 0.00685 2.10473 A7 2.10434 -0.00262 0.00000 -0.00918 -0.00914 2.09520 A8 2.08097 0.00093 0.00000 0.00231 0.00229 2.08326 A9 2.09788 0.00168 0.00000 0.00687 0.00685 2.10473 A10 2.10410 -0.00257 0.00000 -0.00898 -0.00894 2.09517 A11 2.08111 0.00091 0.00000 0.00217 0.00215 2.08326 A12 2.09797 0.00167 0.00000 0.00681 0.00679 2.10476 A13 2.11312 0.00298 0.00000 0.01322 0.01323 2.12635 A14 2.10475 -0.00116 0.00000 -0.00458 -0.00458 2.10017 A15 2.06531 -0.00183 0.00000 -0.00864 -0.00865 2.05666 A16 2.11317 0.00298 0.00000 0.01319 0.01319 2.12637 A17 2.10443 -0.00113 0.00000 -0.00440 -0.00440 2.10003 A18 2.06558 -0.00185 0.00000 -0.00879 -0.00879 2.05679 A19 2.11317 0.00298 0.00000 0.01319 0.01319 2.12637 A20 2.10443 -0.00113 0.00000 -0.00440 -0.00440 2.10003 A21 2.06558 -0.00185 0.00000 -0.00879 -0.00879 2.05679 A22 2.11312 0.00298 0.00000 0.01322 0.01323 2.12635 A23 2.10475 -0.00116 0.00000 -0.00458 -0.00458 2.10017 A24 2.06531 -0.00183 0.00000 -0.00864 -0.00865 2.05666 A25 2.12877 0.00344 0.00000 0.01399 0.01398 2.14275 A26 2.08259 -0.00155 0.00000 -0.00594 -0.00593 2.07666 A27 2.07183 -0.00190 0.00000 -0.00805 -0.00805 2.06378 A28 2.12879 0.00344 0.00000 0.01396 0.01396 2.14275 A29 2.08213 -0.00150 0.00000 -0.00567 -0.00567 2.07646 A30 2.07226 -0.00193 0.00000 -0.00829 -0.00829 2.06398 A31 2.12879 0.00344 0.00000 0.01396 0.01396 2.14275 A32 2.08213 -0.00150 0.00000 -0.00567 -0.00567 2.07646 A33 2.07226 -0.00193 0.00000 -0.00829 -0.00829 2.06398 A34 2.12877 0.00344 0.00000 0.01399 0.01398 2.14275 A35 2.08259 -0.00155 0.00000 -0.00594 -0.00594 2.07666 A36 2.07183 -0.00189 0.00000 -0.00805 -0.00804 2.06378 A37 2.12913 0.00369 0.00000 0.01481 0.01480 2.14393 A38 2.07726 -0.00187 0.00000 -0.00753 -0.00753 2.06973 A39 2.07679 -0.00183 0.00000 -0.00728 -0.00727 2.06952 A40 2.12914 0.00369 0.00000 0.01481 0.01480 2.14393 A41 2.07679 -0.00182 0.00000 -0.00728 -0.00727 2.06952 A42 2.07726 -0.00187 0.00000 -0.00753 -0.00753 2.06973 A43 2.13452 0.00290 0.00000 0.01259 0.01259 2.14711 A44 2.06598 -0.00042 0.00000 -0.00425 -0.00430 2.06168 A45 2.08269 -0.00249 0.00000 -0.00834 -0.00829 2.07439 A46 2.13445 0.00292 0.00000 0.01264 0.01265 2.14709 A47 2.06566 -0.00035 0.00000 -0.00400 -0.00405 2.06161 A48 2.08308 -0.00256 0.00000 -0.00864 -0.00860 2.07448 A49 2.13445 0.00292 0.00000 0.01264 0.01265 2.14709 A50 2.06566 -0.00035 0.00000 -0.00400 -0.00405 2.06161 A51 2.08308 -0.00256 0.00000 -0.00864 -0.00860 2.07448 A52 2.13452 0.00290 0.00000 0.01259 0.01259 2.14711 A53 2.06598 -0.00042 0.00000 -0.00425 -0.00430 2.06168 A54 2.08269 -0.00249 0.00000 -0.00834 -0.00829 2.07439 A55 2.13466 0.00276 0.00000 0.01287 0.01290 2.14756 A56 2.07172 -0.00095 0.00000 -0.00564 -0.00568 2.06605 A57 2.07680 -0.00180 0.00000 -0.00723 -0.00723 2.06958 A58 2.13462 0.00276 0.00000 0.01291 0.01294 2.14756 A59 2.07132 -0.00088 0.00000 -0.00533 -0.00537 2.06595 A60 2.07725 -0.00189 0.00000 -0.00758 -0.00757 2.06968 A61 2.13462 0.00276 0.00000 0.01291 0.01294 2.14756 A62 2.07132 -0.00088 0.00000 -0.00533 -0.00537 2.06595 A63 2.07725 -0.00189 0.00000 -0.00758 -0.00757 2.06968 A64 2.13466 0.00276 0.00000 0.01287 0.01290 2.14756 A65 2.07172 -0.00095 0.00000 -0.00564 -0.00568 2.06605 A66 2.07680 -0.00180 0.00000 -0.00723 -0.00723 2.06958 D1 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D2 -3.14149 0.00000 0.00000 -0.00010 -0.00009 -3.14158 D3 3.14144 0.00000 0.00000 0.00011 0.00011 3.14155 D4 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002 D5 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D6 3.14140 0.00001 0.00000 0.00021 0.00021 -3.14158 D7 -3.14139 0.00000 0.00000 -0.00016 -0.00016 -3.14155 D8 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D9 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D10 3.14133 0.00001 0.00000 0.00020 0.00020 3.14153 D11 3.14139 0.00000 0.00000 0.00018 0.00018 3.14157 D12 -0.00028 0.00001 0.00000 0.00020 0.00020 -0.00008 D13 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 D14 -3.14144 0.00000 0.00000 -0.00011 -0.00011 -3.14155 D15 3.14149 0.00000 0.00000 0.00010 0.00009 3.14158 D16 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D17 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D18 -3.14133 -0.00001 0.00000 -0.00020 -0.00020 -3.14153 D19 -3.14139 0.00000 0.00000 -0.00018 -0.00018 -3.14157 D20 0.00028 -0.00001 0.00000 -0.00020 -0.00020 0.00008 D21 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D22 -3.14140 -0.00001 0.00000 -0.00021 -0.00021 3.14158 D23 3.14139 0.00000 0.00000 0.00016 0.00015 3.14155 D24 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D25 3.14142 0.00000 0.00000 0.00016 0.00016 3.14157 D26 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D27 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D28 -3.14135 -0.00001 0.00000 -0.00025 -0.00025 3.14159 D29 -3.14150 0.00000 0.00000 -0.00007 -0.00007 -3.14157 D30 0.00023 0.00000 0.00000 -0.00022 -0.00022 0.00001 D31 0.00016 0.00000 0.00000 -0.00009 -0.00008 0.00008 D32 -3.14129 -0.00001 0.00000 -0.00024 -0.00024 -3.14153 D33 3.14150 0.00000 0.00000 0.00007 0.00007 3.14157 D34 -0.00023 0.00000 0.00000 0.00022 0.00022 -0.00001 D35 -0.00016 0.00000 0.00000 0.00009 0.00008 -0.00008 D36 3.14129 0.00001 0.00000 0.00024 0.00024 3.14153 D37 -3.14142 0.00000 0.00000 -0.00016 -0.00016 -3.14157 D38 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D39 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D40 3.14135 0.00001 0.00000 0.00025 0.00025 -3.14159 D41 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D42 -0.00021 0.00000 0.00000 0.00022 0.00022 0.00001 D43 -0.00014 0.00000 0.00000 0.00010 0.00010 -0.00004 D44 3.14118 0.00001 0.00000 0.00035 0.00035 3.14153 D45 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D46 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D47 0.00018 0.00000 0.00000 -0.00012 -0.00012 0.00006 D48 -3.14120 -0.00001 0.00000 -0.00033 -0.00033 -3.14153 D49 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D50 -0.00021 0.00000 0.00000 0.00020 0.00020 0.00000 D51 -0.00020 0.00000 0.00000 0.00014 0.00014 -0.00007 D52 3.14125 0.00001 0.00000 0.00029 0.00029 3.14154 D53 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D54 0.00019 0.00000 0.00000 -0.00018 -0.00018 0.00001 D55 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D56 -3.14127 -0.00001 0.00000 -0.00027 -0.00027 -3.14154 D57 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D58 0.00021 0.00000 0.00000 -0.00020 -0.00020 0.00000 D59 0.00020 0.00000 0.00000 -0.00014 -0.00014 0.00007 D60 -3.14125 -0.00001 0.00000 -0.00029 -0.00029 -3.14154 D61 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D62 -0.00019 0.00000 0.00000 0.00018 0.00018 -0.00001 D63 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00005 D64 3.14126 0.00001 0.00000 0.00027 0.00027 3.14153 D65 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D66 0.00021 0.00000 0.00000 -0.00022 -0.00022 -0.00001 D67 0.00014 0.00000 0.00000 -0.00010 -0.00010 0.00005 D68 -3.14118 -0.00001 0.00000 -0.00035 -0.00035 -3.14153 D69 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D70 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D71 -0.00018 0.00000 0.00000 0.00012 0.00012 -0.00006 D72 3.14120 0.00001 0.00000 0.00033 0.00033 3.14153 D73 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D74 -0.00022 0.00000 0.00000 0.00021 0.00021 -0.00001 D75 -0.00016 0.00000 0.00000 0.00011 0.00011 -0.00006 D76 3.14121 0.00001 0.00000 0.00031 0.00031 3.14152 D77 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D78 0.00022 0.00000 0.00000 -0.00021 -0.00021 0.00001 D79 0.00018 0.00000 0.00000 -0.00012 -0.00012 0.00006 D80 -3.14121 -0.00001 0.00000 -0.00031 -0.00031 -3.14152 D81 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D82 -0.00022 0.00000 0.00000 0.00021 0.00021 -0.00001 D83 -0.00018 0.00000 0.00000 0.00012 0.00012 -0.00006 D84 3.14122 0.00001 0.00000 0.00031 0.00031 3.14153 D85 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D86 0.00022 0.00000 0.00000 -0.00021 -0.00021 0.00001 D87 0.00016 0.00000 0.00000 -0.00011 -0.00011 0.00006 D88 -3.14122 -0.00001 0.00000 -0.00031 -0.00031 -3.14153 D89 -0.00018 0.00000 0.00000 0.00018 0.00017 -0.00001 D90 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D91 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14158 D92 0.00021 -0.00001 0.00000 -0.00022 -0.00022 -0.00001 D93 0.00018 0.00000 0.00000 -0.00018 -0.00017 0.00001 D94 3.14152 0.00000 0.00000 0.00007 0.00007 3.14158 D95 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D96 -0.00021 0.00001 0.00000 0.00022 0.00022 0.00001 D97 -0.00018 0.00000 0.00000 0.00017 0.00017 -0.00001 D98 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D99 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D100 0.00021 -0.00001 0.00000 -0.00021 -0.00020 0.00001 D101 0.00018 0.00000 0.00000 -0.00017 -0.00017 0.00001 D102 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D103 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D104 -0.00021 0.00001 0.00000 0.00021 0.00020 -0.00001 Item Value Threshold Converged? Maximum Force 0.011670 0.000450 NO RMS Force 0.002870 0.000300 NO Maximum Displacement 0.088287 0.001800 NO RMS Displacement 0.022745 0.001200 NO Predicted change in Energy=-2.163317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711710 6.153892 0.000051 2 6 0 0.709586 6.154095 -0.000080 3 6 0 -0.709586 -6.154095 0.000080 4 6 0 0.711710 -6.153892 -0.000051 5 6 0 -1.398979 4.965229 0.000093 6 6 0 1.397234 4.965654 -0.000155 7 6 0 -1.397234 -4.965654 0.000155 8 6 0 1.398979 -4.965229 -0.000092 9 6 0 -1.399535 2.478375 0.000085 10 6 0 1.398642 2.478809 -0.000149 11 6 0 -1.398642 -2.478809 0.000149 12 6 0 1.399535 -2.478375 -0.000085 13 6 0 -1.401276 -0.000220 0.000117 14 6 0 1.401276 0.000220 -0.000118 15 6 0 -0.724528 3.703857 0.000022 16 6 0 0.723205 3.704051 -0.000103 17 6 0 -0.723205 -3.704051 0.000103 18 6 0 0.724528 -3.703857 -0.000022 19 6 0 -0.728174 1.235856 0.000040 20 6 0 0.727724 1.236049 -0.000076 21 6 0 -0.727724 -1.236049 0.000076 22 6 0 0.728174 -1.235856 -0.000041 23 1 0 -1.244440 7.100484 0.000150 24 1 0 1.242046 7.100847 -0.000100 25 1 0 -1.242045 -7.100847 0.000100 26 1 0 1.244440 -7.100484 -0.000149 27 1 0 -2.485616 4.959632 0.000184 28 1 0 2.483877 4.960560 -0.000312 29 1 0 -2.483877 -4.960560 0.000312 30 1 0 2.485616 -4.959633 -0.000184 31 1 0 -2.486610 2.475770 0.000235 32 1 0 2.485720 2.476802 -0.000291 33 1 0 -2.485720 -2.476802 0.000291 34 1 0 2.486610 -2.475770 -0.000236 35 1 0 -2.488092 -0.000531 0.000269 36 1 0 2.488092 0.000531 -0.000269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421296 0.000000 3 C 12.307987 12.389737 0.000000 4 C 12.389821 12.307987 1.421296 0.000000 5 C 1.373047 2.420630 11.140674 11.317679 0.000000 6 C 2.420651 1.373044 11.317575 11.140657 2.796213 7 C 11.140657 11.317575 1.373044 2.420651 9.930883 8 C 11.317678 11.140674 2.420630 1.373047 10.317100 9 C 3.739322 4.237842 8.659998 8.886697 2.486854 10 C 4.237902 3.739321 8.886600 8.659989 3.742855 11 C 8.659989 8.886600 3.739321 4.237902 7.444038 12 C 8.886697 8.659998 4.237842 3.739322 7.952290 13 C 6.192624 6.506253 6.192626 6.506334 4.965449 14 C 6.506334 6.192626 6.506253 6.192624 5.700240 15 C 2.450068 2.839076 9.857963 9.961827 1.430365 16 C 2.839137 2.450081 9.961724 9.857950 2.468650 17 C 9.857950 9.961723 2.450082 2.839137 8.695578 18 C 9.961827 9.857963 2.839076 2.450068 8.925376 19 C 4.918063 5.124083 7.389975 7.528721 3.789221 20 C 5.124173 4.918079 7.528618 7.389959 4.292976 21 C 7.389958 7.528618 4.918079 5.124173 6.237502 22 C 7.528721 7.389975 5.124083 4.918063 6.555779 23 H 1.086204 2.171145 13.265366 13.397948 2.140841 24 H 2.171148 1.086210 13.397848 13.265344 3.396451 25 H 13.265344 13.397849 1.086210 2.171148 12.067096 26 H 13.397948 13.265366 2.171145 1.086204 12.351887 27 H 2.138457 3.411167 11.254742 11.564312 1.086652 28 H 3.411131 2.138372 11.564331 11.254848 3.882859 29 H 11.254848 11.564331 2.138372 3.411131 9.984902 30 H 11.564312 11.254742 3.411167 2.138457 10.658000 31 H 4.083975 4.872960 8.810924 9.203278 2.716679 32 H 4.872837 4.083764 9.203389 8.811129 4.613367 33 H 8.811129 9.203389 4.083764 4.872837 7.520959 34 H 9.203277 8.810924 4.872961 4.083975 8.394419 35 H 6.405658 6.935745 6.405422 6.935602 5.083792 36 H 6.935602 6.405422 6.935746 6.405658 6.305358 6 7 8 9 10 6 C 0.000000 7 C 10.316973 0.000000 8 C 9.930883 2.796213 0.000000 9 C 3.742790 7.444030 7.952290 0.000000 10 C 2.486845 7.952167 7.444038 2.798177 0.000000 11 C 7.952167 2.486845 3.742855 4.957184 5.692344 12 C 7.444030 3.742790 2.486854 5.692465 4.957184 13 C 5.700137 4.965436 5.700240 2.478596 3.739669 14 C 4.965436 5.700137 4.965449 3.739759 2.478591 15 C 2.468605 8.695571 8.925376 1.399085 2.451243 16 C 1.430370 8.925248 8.695578 2.451185 1.399083 17 C 8.925248 1.430370 2.468650 6.219310 6.536819 18 C 8.695571 2.468604 1.430364 6.536944 6.219308 19 C 4.292872 6.237498 6.555779 1.412295 2.463388 20 C 3.789221 6.555652 6.237502 2.463454 1.412297 21 C 6.555652 3.789221 4.292976 3.774689 4.280375 22 C 6.237497 4.292872 3.789221 4.280498 3.774688 23 H 3.396460 12.067106 12.351886 4.624711 5.324074 24 H 2.140825 12.351771 12.067096 5.324020 4.624689 25 H 12.351771 2.140825 3.396450 9.580516 9.936953 26 H 12.067106 3.396460 2.140841 9.937060 9.580535 27 H 3.882855 9.984783 10.657999 2.708544 4.608898 28 H 1.086655 10.657990 9.984902 4.608918 2.708656 29 H 10.657990 1.086655 3.882859 7.517549 8.391553 30 H 9.984783 3.882855 1.086652 8.391565 7.517442 31 H 4.613434 7.520741 8.394419 1.087078 3.885253 32 H 2.716465 8.394492 7.520959 3.885255 1.087080 33 H 8.394492 2.716465 4.613366 5.072827 6.296535 34 H 7.520740 4.613434 2.716679 6.296481 5.072626 35 H 6.305454 5.083544 6.305358 2.707385 4.610188 36 H 5.083544 6.305454 5.083792 4.610136 2.707169 11 12 13 14 15 11 C 0.000000 12 C 2.798177 0.000000 13 C 2.478591 3.739759 0.000000 14 C 3.739669 2.478596 2.802552 0.000000 15 C 6.219308 6.536944 3.765392 4.270360 0.000000 16 C 6.536819 6.219310 4.270251 3.765388 1.447733 17 C 1.399083 2.451185 3.765388 4.270251 7.407908 18 C 2.451243 1.399086 4.270360 3.765392 7.548112 19 C 3.774688 4.280498 1.407463 2.461982 2.468003 20 C 4.280375 3.774689 2.461911 1.407461 2.863409 21 C 1.412297 2.463454 1.407461 2.461911 4.939907 22 C 2.463388 1.412295 2.461982 1.407463 5.148894 23 H 9.580535 9.937060 7.102436 7.577174 3.436188 24 H 9.936953 9.580516 7.577090 7.102412 3.925169 25 H 4.624689 5.324021 7.102412 7.577090 10.817091 26 H 5.324074 4.624711 7.577174 7.102436 10.982287 27 H 7.517442 8.391565 5.077000 6.301088 2.162962 28 H 8.391553 7.517549 6.301091 5.077105 3.445746 29 H 2.708656 4.608918 5.077105 6.301091 8.841234 30 H 4.608898 2.708544 6.301088 5.077000 9.239106 31 H 5.072626 6.296482 2.703420 4.609122 2.147820 32 H 6.296535 5.072827 4.609162 2.703605 3.436765 33 H 1.087080 3.885255 2.703605 4.609162 6.426690 34 H 3.885253 1.087078 4.609122 2.703419 6.964137 35 H 2.707169 4.610136 1.086816 3.889368 4.102761 36 H 4.610188 2.707385 3.889368 1.086816 4.902607 16 17 18 19 20 16 C 0.000000 17 C 7.547985 0.000000 18 C 7.407908 1.447733 0.000000 19 C 2.863300 4.939910 5.148894 0.000000 20 C 2.468006 5.148766 4.939907 1.455898 0.000000 21 C 5.148766 2.468006 2.863409 2.471906 2.868728 22 C 4.939910 2.863300 2.468003 2.868853 2.471906 23 H 3.925224 10.817101 10.982287 5.887308 6.187167 24 H 3.436192 10.982169 10.817090 6.187073 5.887306 25 H 10.982169 3.436192 3.925169 8.352526 8.566436 26 H 10.817101 3.925224 3.436188 8.566550 8.352532 27 H 3.445725 8.841126 9.239106 4.117658 4.918397 28 H 2.163048 9.239094 8.841234 4.918403 4.117772 29 H 9.239094 2.163048 3.445746 6.440346 6.979423 30 H 8.841126 3.445725 2.162962 6.979437 6.440238 31 H 3.436799 6.426491 6.964137 2.151623 3.445120 32 H 2.147696 6.964205 6.426690 3.445150 2.151747 33 H 6.964205 2.147696 3.436765 4.107651 4.910345 34 H 6.426491 3.436799 2.147820 4.910296 4.107467 35 H 4.902689 4.102546 4.902607 2.150805 3.445374 36 H 4.102546 4.902689 4.102761 3.445344 2.150674 21 22 23 24 25 21 C 0.000000 22 C 1.455898 0.000000 23 H 8.352532 8.566550 0.000000 24 H 8.566436 8.352526 2.486486 0.000000 25 H 5.887306 6.187074 14.201331 14.417309 0.000000 26 H 6.187167 5.887308 14.417422 14.201331 2.486486 27 H 6.440237 6.979436 2.474624 4.298868 12.124423 28 H 6.979423 6.440346 4.298794 2.474464 12.623788 29 H 4.117772 4.918403 12.124561 12.623788 2.474465 30 H 4.918397 4.117659 12.623777 12.124423 4.298867 31 H 4.107467 4.910297 4.788629 5.940893 9.657150 32 H 4.910345 4.107651 5.940752 4.788373 10.277529 33 H 2.151747 3.445150 9.657391 10.277529 4.788373 34 H 3.445120 2.151623 10.277421 9.657149 5.940893 35 H 2.150674 3.445344 7.209098 8.021440 7.208822 36 H 3.445374 2.150805 8.021293 7.208822 8.021440 26 27 28 29 30 26 H 0.000000 27 H 12.623777 0.000000 28 H 12.124561 4.969493 0.000000 29 H 4.298794 9.920192 11.095367 0.000000 30 H 2.474624 11.095268 9.920192 4.969493 0.000000 31 H 10.277421 2.483862 5.556970 7.436330 8.944733 32 H 9.657391 5.556854 2.483758 8.944900 7.436435 33 H 5.940752 7.436435 8.944900 2.483758 5.556854 34 H 4.788629 8.944733 7.436330 5.556971 2.483863 35 H 8.021293 4.960164 7.023738 4.960030 7.023565 36 H 7.209098 7.023565 4.960030 7.023738 4.960164 31 32 33 34 35 31 H 0.000000 32 H 4.972330 0.000000 33 H 4.952573 7.018077 0.000000 34 H 7.017882 4.952572 4.972330 0.000000 35 H 2.476302 5.556616 2.476272 5.556480 0.000000 36 H 5.556480 2.476272 5.556616 2.476302 4.976184 36 36 H 0.000000 Symmetry turned off by external request. Stoichiometry C22H14(1-,2) Framework group C1[X(C22H14)] Deg. of freedom 102 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3360887 0.1160404 0.1067676 Standard basis: 6-311G(d,p) (5D, 7F) 480 basis functions, 816 primitive gaussians, 502 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1489.0802009157 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 480 RedAO= T EigKep= 4.33D-05 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 Initial guess from the checkpoint file: "/scratch/jj1m21/Gau-208785.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000017 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7629 S= 0.5065 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -847.041309577 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0043 = 0.0000 = 0.0000 = 0.5000 = 0.7636 S= 0.5068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7636, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003460122 0.001736331 0.000001846 2 6 -0.003464026 0.001742468 0.000001731 3 6 0.003464164 -0.001742516 -0.000001741 4 6 -0.003460248 -0.001736231 -0.000001823 5 6 -0.000194777 -0.005012401 -0.000000041 6 6 0.000201219 -0.005001848 -0.000004589 7 6 -0.000201279 0.005001876 0.000004590 8 6 0.000194883 0.005012234 0.000000028 9 6 0.000002406 -0.004431522 0.000003239 10 6 0.000000458 -0.004411231 -0.000003546 11 6 -0.000000506 0.004411237 0.000003557 12 6 -0.000002477 0.004431540 -0.000003246 13 6 0.000252999 -0.000011267 0.000003063 14 6 -0.000252929 0.000011282 -0.000003018 15 6 -0.000617387 0.004506922 0.000001167 16 6 0.000615146 0.004526881 0.000000228 17 6 -0.000615112 -0.004526908 -0.000000230 18 6 0.000617386 -0.004506806 -0.000001159 19 6 -0.003485887 0.002198014 0.000002122 20 6 0.003485858 0.002219608 -0.000002408 21 6 -0.003485866 -0.002219632 0.000002391 22 6 0.003485869 -0.002198030 -0.000002137 23 1 -0.000516810 -0.000574469 -0.000001462 24 1 0.000514161 -0.000576822 -0.000001134 25 1 -0.000514196 0.000576829 0.000001143 26 1 0.000516839 0.000574453 0.000001446 27 1 -0.000273202 0.000329406 0.000000425 28 1 0.000271611 0.000314904 0.000002750 29 1 -0.000271616 -0.000314901 -0.000002751 30 1 0.000273185 -0.000329371 -0.000000419 31 1 -0.000316148 0.000312851 -0.000002371 32 1 0.000315250 0.000292003 0.000002232 33 1 -0.000315237 -0.000292001 -0.000002239 34 1 0.000316168 -0.000312877 0.000002375 35 1 -0.000309612 0.000011008 -0.000002501 36 1 0.000309591 -0.000011012 0.000002483 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012401 RMS 0.001910300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003506285 RMS 0.000839459 Search for a local minimum. Step number 2 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.23D-03 DEPred=-2.16D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2560D-01 Trust test= 1.03D+00 RLast= 1.09D-01 DXMaxT set to 3.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01645 0.01650 0.01700 0.01738 0.01743 Eigenvalues --- 0.01749 0.01781 0.01828 0.01841 0.01867 Eigenvalues --- 0.01880 0.01881 0.01939 0.01939 0.01970 Eigenvalues --- 0.01970 0.02087 0.02087 0.02087 0.02094 Eigenvalues --- 0.02094 0.02102 0.02102 0.02121 0.02121 Eigenvalues --- 0.02124 0.02125 0.02133 0.02133 0.02225 Eigenvalues --- 0.02225 0.02358 0.02358 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16039 0.22000 0.22000 0.22491 Eigenvalues --- 0.22571 0.22990 0.23242 0.23701 0.23882 Eigenvalues --- 0.24146 0.24542 0.24569 0.24998 0.25000 Eigenvalues --- 0.25000 0.25060 0.32530 0.33293 0.34673 Eigenvalues --- 0.35302 0.35302 0.35303 0.35310 0.35314 Eigenvalues --- 0.35347 0.35390 0.35391 0.35392 0.35495 Eigenvalues --- 0.35499 0.35499 0.35499 0.35792 0.36017 Eigenvalues --- 0.37463 0.38312 0.38315 0.39489 0.40235 Eigenvalues --- 0.40476 0.40653 0.40878 0.41766 0.42166 Eigenvalues --- 0.43060 0.44641 0.45602 0.46006 0.46594 Eigenvalues --- 0.46595 0.47480 0.49979 0.50290 0.50290 Eigenvalues --- 0.51798 0.52983 RFO step: Lambda=-4.22342724D-04 EMin= 1.64528284D-02 Quartic linear search produced a step of 0.05068. Iteration 1 RMS(Cart)= 0.00413702 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68586 -0.00163 -0.00100 -0.00502 -0.00602 2.67984 R2 2.59468 0.00166 0.00106 0.00440 0.00546 2.60014 R3 2.05263 -0.00025 0.00020 -0.00054 -0.00034 2.05229 R4 2.59468 0.00167 0.00105 0.00441 0.00546 2.60014 R5 2.05264 -0.00025 0.00020 -0.00055 -0.00035 2.05229 R6 2.68586 -0.00163 -0.00100 -0.00502 -0.00602 2.67984 R7 2.59468 0.00167 0.00105 0.00441 0.00546 2.60014 R8 2.05264 -0.00025 0.00020 -0.00055 -0.00035 2.05229 R9 2.59468 0.00166 0.00106 0.00440 0.00546 2.60014 R10 2.05263 -0.00025 0.00020 -0.00054 -0.00034 2.05229 R11 2.70300 -0.00350 -0.00043 -0.00960 -0.01003 2.69297 R12 2.05347 0.00027 0.00015 0.00095 0.00111 2.05458 R13 2.70301 -0.00351 -0.00042 -0.00961 -0.01003 2.69297 R14 2.05348 0.00027 0.00015 0.00095 0.00110 2.05458 R15 2.70301 -0.00351 -0.00042 -0.00961 -0.01003 2.69297 R16 2.05348 0.00027 0.00015 0.00095 0.00110 2.05458 R17 2.70300 -0.00350 -0.00043 -0.00960 -0.01003 2.69297 R18 2.05347 0.00027 0.00015 0.00095 0.00111 2.05458 R19 2.64389 0.00137 0.00123 0.00427 0.00550 2.64939 R20 2.66885 -0.00309 -0.00009 -0.00763 -0.00772 2.66113 R21 2.05428 0.00032 0.00012 0.00106 0.00118 2.05546 R22 2.64388 0.00137 0.00123 0.00427 0.00550 2.64939 R23 2.66885 -0.00309 -0.00009 -0.00763 -0.00772 2.66114 R24 2.05428 0.00031 0.00012 0.00105 0.00118 2.05546 R25 2.64388 0.00137 0.00123 0.00427 0.00550 2.64939 R26 2.66885 -0.00309 -0.00009 -0.00763 -0.00772 2.66114 R27 2.05428 0.00031 0.00012 0.00105 0.00118 2.05546 R28 2.64389 0.00137 0.00123 0.00427 0.00550 2.64939 R29 2.66885 -0.00309 -0.00009 -0.00763 -0.00772 2.66113 R30 2.05428 0.00032 0.00012 0.00106 0.00118 2.05546 R31 2.65972 -0.00079 0.00071 -0.00113 -0.00043 2.65929 R32 2.65972 -0.00079 0.00070 -0.00114 -0.00044 2.65928 R33 2.05378 0.00031 0.00011 0.00102 0.00113 2.05491 R34 2.65972 -0.00079 0.00070 -0.00114 -0.00044 2.65928 R35 2.65972 -0.00079 0.00071 -0.00113 -0.00043 2.65929 R36 2.05378 0.00031 0.00011 0.00102 0.00113 2.05491 R37 2.73582 0.00080 -0.00057 0.00174 0.00117 2.73699 R38 2.73582 0.00080 -0.00057 0.00174 0.00117 2.73699 R39 2.75125 0.00280 0.00006 0.00767 0.00773 2.75898 R40 2.75125 0.00280 0.00006 0.00767 0.00773 2.75898 A1 2.09517 0.00005 -0.00045 0.00040 -0.00005 2.09512 A2 2.08326 0.00072 0.00011 0.00460 0.00471 2.08797 A3 2.10476 -0.00078 0.00034 -0.00501 -0.00466 2.10010 A4 2.09520 0.00005 -0.00046 0.00038 -0.00009 2.09511 A5 2.08326 0.00073 0.00012 0.00461 0.00473 2.08799 A6 2.10473 -0.00077 0.00035 -0.00499 -0.00464 2.10009 A7 2.09520 0.00005 -0.00046 0.00038 -0.00009 2.09511 A8 2.08326 0.00073 0.00012 0.00461 0.00473 2.08799 A9 2.10473 -0.00077 0.00035 -0.00499 -0.00464 2.10009 A10 2.09517 0.00005 -0.00045 0.00040 -0.00005 2.09512 A11 2.08326 0.00072 0.00011 0.00460 0.00471 2.08797 A12 2.10476 -0.00078 0.00034 -0.00501 -0.00466 2.10010 A13 2.12635 -0.00063 0.00067 -0.00216 -0.00149 2.12486 A14 2.10017 -0.00002 -0.00023 -0.00104 -0.00128 2.09890 A15 2.05666 0.00066 -0.00044 0.00320 0.00276 2.05943 A16 2.12637 -0.00063 0.00067 -0.00217 -0.00150 2.12486 A17 2.10003 -0.00001 -0.00022 -0.00093 -0.00115 2.09888 A18 2.05679 0.00064 -0.00045 0.00310 0.00266 2.05945 A19 2.12637 -0.00063 0.00067 -0.00217 -0.00150 2.12486 A20 2.10003 -0.00001 -0.00022 -0.00093 -0.00115 2.09888 A21 2.05679 0.00064 -0.00045 0.00310 0.00266 2.05945 A22 2.12635 -0.00063 0.00067 -0.00216 -0.00149 2.12486 A23 2.10017 -0.00002 -0.00023 -0.00104 -0.00128 2.09890 A24 2.05666 0.00066 -0.00044 0.00320 0.00276 2.05943 A25 2.14275 -0.00053 0.00071 -0.00179 -0.00108 2.14166 A26 2.07666 -0.00006 -0.00030 -0.00116 -0.00146 2.07519 A27 2.06378 0.00059 -0.00041 0.00295 0.00254 2.06633 A28 2.14275 -0.00053 0.00071 -0.00180 -0.00109 2.14166 A29 2.07646 -0.00003 -0.00029 -0.00101 -0.00129 2.07517 A30 2.06398 0.00057 -0.00042 0.00280 0.00238 2.06636 A31 2.14275 -0.00053 0.00071 -0.00180 -0.00109 2.14166 A32 2.07646 -0.00003 -0.00029 -0.00101 -0.00129 2.07517 A33 2.06398 0.00057 -0.00042 0.00280 0.00238 2.06636 A34 2.14275 -0.00053 0.00071 -0.00179 -0.00108 2.14166 A35 2.07666 -0.00006 -0.00030 -0.00116 -0.00146 2.07519 A36 2.06378 0.00059 -0.00041 0.00295 0.00255 2.06633 A37 2.14393 -0.00029 0.00075 -0.00074 0.00001 2.14394 A38 2.06973 0.00013 -0.00038 0.00029 -0.00009 2.06964 A39 2.06952 0.00016 -0.00037 0.00045 0.00008 2.06961 A40 2.14393 -0.00029 0.00075 -0.00074 0.00001 2.14394 A41 2.06952 0.00016 -0.00037 0.00045 0.00008 2.06960 A42 2.06973 0.00013 -0.00038 0.00029 -0.00009 2.06964 A43 2.14711 -0.00061 0.00064 -0.00210 -0.00146 2.14565 A44 2.06168 0.00058 -0.00022 0.00175 0.00153 2.06321 A45 2.07439 0.00003 -0.00042 0.00035 -0.00007 2.07433 A46 2.14709 -0.00061 0.00064 -0.00209 -0.00145 2.14565 A47 2.06161 0.00059 -0.00021 0.00180 0.00160 2.06321 A48 2.07448 0.00002 -0.00044 0.00029 -0.00015 2.07433 A49 2.14709 -0.00061 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3.14158 0.00000 0.00000 0.00001 0.00002 -3.14158 D95 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D96 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D97 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00003 D98 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D99 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D100 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 D101 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 D102 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D103 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.003506 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.014883 0.001800 NO RMS Displacement 0.004137 0.001200 NO Predicted change in Energy=-2.162726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710127 6.148713 0.000052 2 6 0 0.707984 6.148964 -0.000102 3 6 0 -0.707984 -6.148964 0.000102 4 6 0 0.710127 -6.148713 -0.000051 5 6 0 -1.398741 4.957492 0.000131 6 6 0 1.397016 4.957986 -0.000160 7 6 0 -1.397016 -4.957986 0.000160 8 6 0 1.398741 -4.957492 -0.000131 9 6 0 -1.401099 2.473754 0.000135 10 6 0 1.400243 2.474246 -0.000149 11 6 0 -1.400243 -2.474246 0.000149 12 6 0 1.401099 -2.473754 -0.000135 13 6 0 -1.403206 -0.000245 0.000140 14 6 0 1.403206 0.000245 -0.000140 15 6 0 -0.724820 3.701859 0.000075 16 6 0 0.723534 3.702112 -0.000090 17 6 0 -0.723534 -3.702112 0.000090 18 6 0 0.724820 -3.701859 -0.000075 19 6 0 -0.730208 1.235629 0.000080 20 6 0 0.729781 1.235881 -0.000086 21 6 0 -0.729781 -1.235881 0.000086 22 6 0 0.730208 -1.235629 -0.000080 23 1 0 -1.247256 7.092609 0.000089 24 1 0 1.244789 7.093046 -0.000169 25 1 0 -1.244789 -7.093046 0.000169 26 1 0 1.247256 -7.092609 -0.000089 27 1 0 -2.485971 4.953189 0.000219 28 1 0 2.484247 4.954086 -0.000267 29 1 0 -2.484247 -4.954086 0.000267 30 1 0 2.485971 -4.953189 -0.000219 31 1 0 -2.488800 2.472622 0.000224 32 1 0 2.487945 2.473525 -0.000246 33 1 0 -2.487945 -2.473525 0.000246 34 1 0 2.488800 -2.472622 -0.000224 35 1 0 -2.490620 -0.000452 0.000234 36 1 0 2.490620 0.000452 -0.000234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418111 0.000000 3 C 12.297677 12.379176 0.000000 4 C 12.379168 12.297677 1.418111 0.000000 5 C 1.375935 2.420309 11.127916 11.304650 0.000000 6 C 2.420306 1.375934 11.304661 11.127919 2.795758 7 C 11.127919 11.304661 1.375934 2.420306 9.915478 8 C 11.304650 11.127916 2.420309 1.375935 10.302078 9 C 3.739354 4.237381 8.650530 8.877173 2.483739 10 C 4.237377 3.739355 8.877183 8.650531 3.741767 11 C 8.650531 8.877183 3.739355 4.237377 7.431738 12 C 8.877173 8.650530 4.237381 3.739354 7.941191 13 C 6.187895 6.501531 6.187898 6.501525 4.957739 14 C 6.501525 6.187898 6.501531 6.187895 5.694313 15 C 2.446898 2.835710 9.850837 9.954538 1.425056 16 C 2.835708 2.446901 9.954544 9.850834 2.465772 17 C 9.850834 9.954544 2.446901 2.835708 8.685888 18 C 9.954538 9.850837 2.835710 2.446898 8.915933 19 C 4.913125 5.119498 7.384627 7.523501 3.781428 20 C 5.119497 4.913131 7.523504 7.384620 4.287306 21 C 7.384620 7.523504 4.913131 5.119497 6.229396 22 C 7.523501 7.384627 5.119498 4.913125 6.548830 23 H 1.086024 2.171043 13.252550 13.385214 2.140484 24 H 2.171051 1.086025 13.385221 13.252548 3.398359 25 H 13.252548 13.385221 1.086025 2.171051 12.051521 26 H 13.385214 13.252550 2.171043 1.086024 12.337189 27 H 2.140771 3.410459 11.243623 11.552804 1.087238 28 H 3.410448 2.140758 11.552838 11.243649 3.882990 29 H 11.243649 11.552838 2.140758 3.410448 9.970842 30 H 11.552804 11.243623 3.410459 2.140771 10.644839 31 H 4.083788 4.871850 8.803582 9.195681 2.713449 32 H 4.871824 4.083762 9.195721 8.803615 4.612637 33 H 8.803615 9.195721 4.083762 4.871824 7.510418 34 H 9.195681 8.803582 4.871850 4.083788 8.385676 35 H 6.401749 6.931550 6.401718 6.931514 5.076752 36 H 6.931514 6.401718 6.931550 6.401749 6.300744 6 7 8 9 10 6 C 0.000000 7 C 10.302093 0.000000 8 C 9.915478 2.795758 0.000000 9 C 3.741772 7.431741 7.941192 0.000000 10 C 2.483741 7.941205 7.431739 2.801342 0.000000 11 C 7.941205 2.483741 3.741767 4.948001 5.685974 12 C 7.431741 3.741772 2.483739 5.685961 4.948001 13 C 5.694322 4.957744 5.694313 2.474000 3.739310 14 C 4.957744 5.694322 4.957739 3.739301 2.474003 15 C 2.465774 8.685894 8.915933 1.401997 2.454164 16 C 1.425060 8.915943 8.685888 2.454166 1.401995 17 C 8.915943 1.425060 2.465772 6.212924 6.531297 18 C 8.685894 2.465774 1.425056 6.531288 6.212928 19 C 4.287310 6.229406 6.548830 1.408208 2.464345 20 C 3.781437 6.548836 6.229397 2.464341 1.408214 21 C 6.548836 3.781437 4.287306 3.769889 4.278090 22 C 6.229406 4.287310 3.781429 4.278083 3.769897 23 H 3.398352 12.051525 12.337189 4.621416 5.323394 24 H 2.140480 12.337200 12.051521 5.323399 4.621415 25 H 12.337200 2.140480 3.398359 9.568077 9.926191 26 H 12.051525 3.398351 2.140484 9.926182 9.568079 27 H 3.882991 9.970818 10.644839 2.706390 4.609536 28 H 1.087238 10.644875 9.970842 4.609551 2.706412 29 H 10.644875 1.087238 3.882990 7.506398 8.382683 30 H 9.970818 3.882991 1.087238 8.382649 7.506371 31 H 4.612657 7.510387 8.385676 1.087701 3.889043 32 H 2.713424 8.385719 7.510418 3.889044 1.087702 33 H 8.385719 2.713424 4.612637 5.065255 6.292730 34 H 7.510387 4.612657 2.713449 6.292690 5.065221 35 H 6.300780 5.076722 6.300744 2.703470 4.611176 36 H 5.076722 6.300780 5.076752 4.611150 2.703439 11 12 13 14 15 11 C 0.000000 12 C 2.801342 0.000000 13 C 2.474003 3.739301 0.000000 14 C 3.739310 2.474000 2.806413 0.000000 15 C 6.212928 6.531288 3.763746 4.269712 0.000000 16 C 6.531297 6.212924 4.269717 3.763745 1.448354 17 C 1.401995 2.454166 3.763745 4.269717 7.403971 18 C 2.454164 1.401997 4.269712 3.763746 7.544302 19 C 3.769897 4.278083 1.407236 2.465285 2.466236 20 C 4.278090 3.769889 2.465288 1.407231 2.863024 21 C 1.408214 2.464341 1.407231 2.465288 4.937743 22 C 2.464345 1.408208 2.465285 1.407236 5.147416 23 H 9.568079 9.926182 7.094568 7.571431 3.430762 24 H 9.926191 9.568077 7.571437 7.094569 3.921672 25 H 4.621415 5.323399 7.094569 7.571437 10.807420 26 H 5.323394 4.621416 7.571431 7.094569 10.973132 27 H 7.506371 8.382649 5.070394 6.297409 2.160436 28 H 8.382683 7.506398 6.297435 5.070422 3.444732 29 H 2.706412 4.609551 5.070422 6.297435 8.832948 30 H 4.609536 2.706390 6.297409 5.070394 9.231416 31 H 5.065221 6.292690 2.700664 4.610896 2.150035 32 H 6.292730 5.065255 4.610922 2.700698 3.439573 33 H 1.087702 3.889044 2.700698 4.610922 6.422148 34 H 3.889043 1.087701 4.610896 2.700664 6.960716 35 H 2.703439 4.611150 1.087414 3.893827 4.101848 36 H 4.611176 2.703470 3.893827 1.087414 4.903006 16 17 18 19 20 16 C 0.000000 17 C 7.544306 0.000000 18 C 7.403971 1.448354 0.000000 19 C 2.863024 4.937746 5.147416 0.000000 20 C 2.466239 5.147418 4.937743 1.459989 0.000000 21 C 5.147418 2.466239 2.863024 2.471510 2.870528 22 C 4.937746 2.863024 2.466236 2.870528 2.471510 23 H 3.921668 10.807418 10.973132 5.879758 6.181418 24 H 3.430763 10.973137 10.807420 6.181419 5.879763 25 H 10.973137 3.430763 3.921672 8.344556 8.559787 26 H 10.807418 3.921668 3.430762 8.559784 8.344551 27 H 3.444723 8.832917 9.231416 4.111321 4.915225 28 H 2.160451 9.231448 8.832948 4.915246 4.111350 29 H 9.231448 2.160451 3.444732 6.433446 6.974645 30 H 8.832918 3.444724 2.160436 6.974617 6.433413 31 H 3.439584 6.422111 6.960716 2.150069 3.448012 32 H 2.150017 6.960754 6.422148 3.448028 2.150094 33 H 6.960754 2.150017 3.439573 4.104566 4.910546 34 H 6.422111 3.439584 2.150035 4.910513 4.104527 35 H 4.903037 4.101814 4.903006 2.151034 3.449566 36 H 4.101814 4.903037 4.101848 3.449550 2.151009 21 22 23 24 25 21 C 0.000000 22 C 1.459989 0.000000 23 H 8.344551 8.559784 0.000000 24 H 8.559787 8.344556 2.492046 0.000000 25 H 5.879763 6.181419 14.185655 14.402888 0.000000 26 H 6.181418 5.879758 14.402882 14.185655 2.492046 27 H 6.433413 6.974617 2.472151 4.300879 12.110009 28 H 6.974645 6.433446 4.300860 2.472126 12.611070 29 H 4.111350 4.915246 12.110037 12.611070 2.472126 30 H 4.915226 4.111321 12.611037 12.110009 4.300879 31 H 4.104527 4.910513 4.783901 5.940371 9.646220 32 H 4.910546 4.104566 5.940342 4.783869 10.269011 33 H 2.150094 3.448028 9.646255 10.269011 4.783869 34 H 3.448012 2.150069 10.268970 9.646220 5.940371 35 H 2.151009 3.449550 7.201213 8.016919 7.201179 36 H 3.449566 2.151034 8.016883 7.201179 8.016919 26 27 28 29 30 26 H 0.000000 27 H 12.611037 0.000000 28 H 12.110037 4.970218 0.000000 29 H 4.300860 9.907275 11.084124 0.000000 30 H 2.472151 11.084068 9.907275 4.970218 0.000000 31 H 10.268970 2.480569 5.557775 7.426709 8.938178 32 H 9.646255 5.557749 2.480563 8.938238 7.426715 33 H 5.940342 7.426715 8.938238 2.480563 5.557749 34 H 4.783901 8.938178 7.426709 5.557775 2.480569 35 H 8.016883 4.953643 7.021164 4.953638 7.021116 36 H 7.201213 7.021116 4.953638 7.021164 4.953644 31 32 33 34 35 31 H 0.000000 32 H 4.976745 0.000000 33 H 4.946147 7.016608 0.000000 34 H 7.016547 4.946147 4.976745 0.000000 35 H 2.473074 5.559377 2.473075 5.559339 0.000000 36 H 5.559339 2.473075 5.559377 2.473074 4.981240 36 36 H 0.000000 Symmetry turned off by external request. Stoichiometry C22H14(1-,2) Framework group C1[X(C22H14)] Deg. of freedom 102 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3344200 0.1162887 0.1069670 Standard basis: 6-311G(d,p) (5D, 7F) 480 basis functions, 816 primitive gaussians, 502 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1489.7983544821 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 480 RedAO= T EigKep= 4.34D-05 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 Initial guess from the checkpoint file: "/scratch/jj1m21/Gau-208785.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000005 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7636 S= 0.5068 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(UB3LYP) = -847.041573731 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0043 = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7639, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001031151 0.000449439 -0.000001353 2 6 -0.001031953 0.000446941 0.000001301 3 6 0.001031910 -0.000446983 -0.000001301 4 6 -0.001031127 -0.000449445 0.000001351 5 6 -0.000480000 -0.001153662 -0.000000658 6 6 0.000479666 -0.001153630 -0.000000816 7 6 -0.000479691 0.001153652 0.000000818 8 6 0.000480000 0.001153703 0.000000657 9 6 0.000000659 -0.001033229 0.000000930 10 6 -0.000000898 -0.001033802 -0.000000803 11 6 0.000000943 0.001033814 0.000000803 12 6 -0.000000598 0.001033211 -0.000000928 13 6 0.000380990 0.000000016 0.000000958 14 6 -0.000381014 -0.000000011 -0.000000965 15 6 -0.000281064 0.000798083 -0.000003533 16 6 0.000280565 0.000798856 0.000003647 17 6 -0.000280547 -0.000798876 -0.000003650 18 6 0.000281083 -0.000798097 0.000003535 19 6 -0.001124250 0.000316286 -0.000004001 20 6 0.001124360 0.000320196 0.000004018 21 6 -0.001124351 -0.000320211 -0.000004014 22 6 0.001124261 -0.000316275 0.000004006 23 1 -0.000203216 -0.000249117 0.000000159 24 1 0.000201990 -0.000249147 0.000000250 25 1 -0.000201978 0.000249175 -0.000000248 26 1 0.000203229 0.000249102 -0.000000159 27 1 0.000144650 0.000293189 0.000001061 28 1 -0.000144247 0.000290748 -0.000000370 29 1 0.000144250 -0.000290747 0.000000369 30 1 -0.000144658 -0.000293181 -0.000001060 31 1 0.000123881 0.000252497 0.000000884 32 1 -0.000124680 0.000248865 -0.000000645 33 1 0.000124623 -0.000248864 0.000000645 34 1 -0.000123956 -0.000252495 -0.000000885 35 1 0.000096706 0.000002100 0.000000699 36 1 -0.000096691 -0.000002102 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153703 RMS 0.000484610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719625 RMS 0.000203521 Search for a local minimum. Step number 3 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.64D-04 DEPred=-2.16D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 5.4760D-01 1.1132D-01 Trust test= 1.22D+00 RLast= 3.71D-02 DXMaxT set to 3.26D-01 ITU= 1 1 0 Eigenvalues --- 0.01645 0.01650 0.01700 0.01737 0.01743 Eigenvalues --- 0.01749 0.01780 0.01827 0.01841 0.01867 Eigenvalues --- 0.01880 0.01881 0.01938 0.01938 0.01969 Eigenvalues --- 0.01969 0.02087 0.02087 0.02087 0.02093 Eigenvalues --- 0.02093 0.02102 0.02102 0.02120 0.02120 Eigenvalues --- 0.02124 0.02125 0.02131 0.02131 0.02225 Eigenvalues --- 0.02225 0.02356 0.02356 0.14029 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16073 0.22000 0.22000 0.22471 Eigenvalues --- 0.22494 0.22808 0.23242 0.23700 0.23881 Eigenvalues --- 0.24145 0.24541 0.24568 0.25000 0.25000 Eigenvalues --- 0.25000 0.25170 0.30496 0.33290 0.34540 Eigenvalues --- 0.35302 0.35302 0.35303 0.35310 0.35314 Eigenvalues --- 0.35348 0.35390 0.35391 0.35392 0.35499 Eigenvalues --- 0.35499 0.35499 0.35540 0.35641 0.36013 Eigenvalues --- 0.37720 0.38314 0.38316 0.39485 0.40295 Eigenvalues --- 0.40476 0.40662 0.40888 0.41778 0.42100 Eigenvalues --- 0.43058 0.44641 0.45602 0.45856 0.46594 Eigenvalues --- 0.46596 0.47480 0.49457 0.50288 0.50288 Eigenvalues --- 0.51798 0.52697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.84396084D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28289 -0.28289 Iteration 1 RMS(Cart)= 0.00114779 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67984 -0.00049 -0.00170 -0.00067 -0.00238 2.67746 R2 2.60014 0.00034 0.00154 0.00012 0.00166 2.60180 R3 2.05229 -0.00012 -0.00010 -0.00021 -0.00031 2.05198 R4 2.60014 0.00034 0.00154 0.00012 0.00166 2.60180 R5 2.05229 -0.00012 -0.00010 -0.00021 -0.00031 2.05198 R6 2.67984 -0.00049 -0.00170 -0.00067 -0.00238 2.67746 R7 2.60014 0.00034 0.00154 0.00012 0.00166 2.60180 R8 2.05229 -0.00012 -0.00010 -0.00021 -0.00031 2.05198 R9 2.60014 0.00034 0.00154 0.00012 0.00166 2.60180 R10 2.05229 -0.00012 -0.00010 -0.00021 -0.00031 2.05198 R11 2.69297 -0.00058 -0.00284 0.00038 -0.00246 2.69051 R12 2.05458 -0.00015 0.00031 -0.00070 -0.00039 2.05419 R13 2.69297 -0.00058 -0.00284 0.00037 -0.00247 2.69051 R14 2.05458 -0.00015 0.00031 -0.00070 -0.00039 2.05419 R15 2.69297 -0.00058 -0.00284 0.00037 -0.00247 2.69051 R16 2.05458 -0.00015 0.00031 -0.00070 -0.00039 2.05419 R17 2.69297 -0.00058 -0.00284 0.00038 -0.00246 2.69051 R18 2.05458 -0.00015 0.00031 -0.00070 -0.00039 2.05419 R19 2.64939 0.00014 0.00156 -0.00022 0.00134 2.65073 R20 2.66113 -0.00065 -0.00219 -0.00006 -0.00225 2.65888 R21 2.05546 -0.00012 0.00033 -0.00066 -0.00033 2.05513 R22 2.64939 0.00014 0.00156 -0.00022 0.00134 2.65073 R23 2.66114 -0.00065 -0.00218 -0.00007 -0.00226 2.65888 R24 2.05546 -0.00012 0.00033 -0.00067 -0.00033 2.05513 R25 2.64939 0.00014 0.00156 -0.00022 0.00134 2.65073 R26 2.66114 -0.00065 -0.00218 -0.00007 -0.00226 2.65888 R27 2.05546 -0.00012 0.00033 -0.00067 -0.00033 2.05513 R28 2.64939 0.00014 0.00156 -0.00022 0.00134 2.65073 R29 2.66113 -0.00065 -0.00219 -0.00006 -0.00225 2.65888 R30 2.05546 -0.00012 0.00033 -0.00066 -0.00033 2.05513 R31 2.65929 -0.00040 -0.00012 -0.00059 -0.00071 2.65858 R32 2.65928 -0.00040 -0.00012 -0.00058 -0.00071 2.65857 R33 2.05491 -0.00010 0.00032 -0.00056 -0.00024 2.05467 R34 2.65928 -0.00040 -0.00012 -0.00058 -0.00071 2.65857 R35 2.65929 -0.00040 -0.00012 -0.00059 -0.00071 2.65858 R36 2.05491 -0.00010 0.00032 -0.00056 -0.00024 2.05467 R37 2.73699 0.00032 0.00033 0.00051 0.00084 2.73783 R38 2.73699 0.00032 0.00033 0.00051 0.00084 2.73783 R39 2.75898 0.00072 0.00219 0.00052 0.00270 2.76168 R40 2.75898 0.00072 0.00219 0.00052 0.00270 2.76168 A1 2.09512 0.00010 -0.00001 0.00037 0.00036 2.09547 A2 2.08797 0.00026 0.00133 0.00103 0.00236 2.09034 A3 2.10010 -0.00036 -0.00132 -0.00140 -0.00272 2.09738 A4 2.09511 0.00011 -0.00002 0.00038 0.00036 2.09547 A5 2.08799 0.00025 0.00134 0.00102 0.00236 2.09034 A6 2.10009 -0.00036 -0.00131 -0.00140 -0.00271 2.09738 A7 2.09511 0.00011 -0.00002 0.00038 0.00036 2.09547 A8 2.08799 0.00025 0.00134 0.00102 0.00236 2.09034 A9 2.10009 -0.00036 -0.00131 -0.00140 -0.00271 2.09738 A10 2.09512 0.00010 -0.00001 0.00037 0.00036 2.09547 A11 2.08797 0.00026 0.00133 0.00103 0.00236 2.09034 A12 2.10010 -0.00036 -0.00132 -0.00140 -0.00272 2.09738 A13 2.12486 -0.00022 -0.00042 -0.00044 -0.00086 2.12401 A14 2.09890 -0.00019 -0.00036 -0.00161 -0.00197 2.09692 A15 2.05943 0.00041 0.00078 0.00205 0.00283 2.06226 A16 2.12486 -0.00022 -0.00043 -0.00043 -0.00086 2.12400 A17 2.09888 -0.00019 -0.00033 -0.00162 -0.00194 2.09693 A18 2.05945 0.00041 0.00075 0.00205 0.00280 2.06225 A19 2.12486 -0.00022 -0.00043 -0.00043 -0.00086 2.12400 A20 2.09888 -0.00019 -0.00033 -0.00162 -0.00194 2.09693 A21 2.05945 0.00041 0.00075 0.00205 0.00280 2.06225 A22 2.12486 -0.00022 -0.00042 -0.00044 -0.00086 2.12401 A23 2.09890 -0.00019 -0.00036 -0.00161 -0.00197 2.09692 A24 2.05943 0.00041 0.00078 0.00205 0.00283 2.06226 A25 2.14166 -0.00006 -0.00031 0.00039 0.00009 2.14175 A26 2.07519 -0.00023 -0.00041 -0.00173 -0.00215 2.07305 A27 2.06633 0.00029 0.00072 0.00134 0.00206 2.06839 A28 2.14166 -0.00006 -0.00031 0.00040 0.00009 2.14175 A29 2.07517 -0.00023 -0.00037 -0.00174 -0.00210 2.07306 A30 2.06636 0.00028 0.00067 0.00134 0.00201 2.06837 A31 2.14166 -0.00006 -0.00031 0.00040 0.00009 2.14175 A32 2.07517 -0.00023 -0.00037 -0.00174 -0.00210 2.07306 A33 2.06636 0.00028 0.00067 0.00134 0.00201 2.06837 A34 2.14166 -0.00006 -0.00031 0.00039 0.00009 2.14175 A35 2.07519 -0.00023 -0.00041 -0.00173 -0.00215 2.07305 A36 2.06633 0.00029 0.00072 0.00134 0.00206 2.06839 A37 2.14394 0.00008 0.00000 0.00087 0.00088 2.14482 A38 2.06964 -0.00004 -0.00003 -0.00044 -0.00046 2.06918 A39 2.06961 -0.00004 0.00002 -0.00044 -0.00041 2.06919 A40 2.14394 0.00008 0.00000 0.00087 0.00088 2.14482 A41 2.06960 -0.00004 0.00002 -0.00044 -0.00041 2.06919 A42 2.06964 -0.00004 -0.00003 -0.00044 -0.00046 2.06918 A43 2.14565 -0.00010 -0.00041 0.00013 -0.00029 2.14536 A44 2.06321 0.00012 0.00043 0.00006 0.00050 2.06371 A45 2.07433 -0.00001 -0.00002 -0.00019 -0.00021 2.07412 A46 2.14565 -0.00010 -0.00041 0.00012 -0.00029 2.14536 A47 2.06321 0.00011 0.00045 0.00005 0.00050 2.06371 A48 2.07433 -0.00001 -0.00004 -0.00017 -0.00022 2.07411 A49 2.14565 -0.00010 -0.00041 0.00012 -0.00029 2.14536 A50 2.06321 0.00011 0.00045 0.00005 0.00050 2.06371 A51 2.07433 -0.00001 -0.00004 -0.00017 -0.00022 2.07411 A52 2.14565 -0.00010 -0.00041 0.00013 -0.00029 2.14536 A53 2.06321 0.00012 0.00043 0.00006 0.00050 2.06371 A54 2.07433 -0.00001 -0.00002 -0.00019 -0.00021 2.07412 A55 2.14637 -0.00002 -0.00034 0.00065 0.00031 2.14668 A56 2.06720 0.00007 0.00033 -0.00020 0.00012 2.06732 A57 2.06962 -0.00004 0.00001 -0.00045 -0.00044 2.06919 A58 2.14637 -0.00002 -0.00034 0.00065 0.00031 2.14668 A59 2.06719 0.00007 0.00035 -0.00022 0.00013 2.06732 A60 2.06962 -0.00004 -0.00002 -0.00043 -0.00044 2.06918 A61 2.14637 -0.00002 -0.00034 0.00065 0.00031 2.14668 A62 2.06719 0.00007 0.00035 -0.00022 0.00013 2.06732 A63 2.06962 -0.00004 -0.00002 -0.00043 -0.00044 2.06918 A64 2.14637 -0.00002 -0.00034 0.00065 0.00031 2.14668 A65 2.06720 0.00007 0.00033 -0.00020 0.00012 2.06732 A66 2.06962 -0.00004 0.00001 -0.00045 -0.00044 2.06919 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D3 -3.14159 0.00000 0.00001 -0.00002 0.00000 -3.14159 D4 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14156 0.00000 0.00001 -0.00004 -0.00003 3.14159 D7 3.14158 0.00000 -0.00002 0.00002 0.00000 3.14159 D8 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D9 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D10 -3.14158 0.00000 0.00002 -0.00003 -0.00001 -3.14159 D11 -3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14159 D12 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 3.14159 0.00000 -0.00001 0.00002 0.00000 3.14159 D15 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D16 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D17 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D18 3.14158 0.00000 -0.00002 0.00003 0.00001 3.14159 D19 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D20 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14156 0.00000 -0.00001 0.00004 0.00003 -3.14159 D23 -3.14158 0.00000 0.00002 -0.00002 0.00000 -3.14159 D24 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 D25 -3.14158 0.00000 0.00001 -0.00003 -0.00002 -3.14159 D26 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D27 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D28 3.14156 0.00000 -0.00001 0.00005 0.00004 -3.14159 D29 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D30 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00000 D31 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D32 3.14157 0.00000 -0.00002 0.00004 0.00001 3.14159 D33 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D34 0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00000 D35 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 D36 -3.14157 0.00000 0.00002 -0.00004 -0.00001 -3.14159 D37 3.14158 0.00000 -0.00001 0.00003 0.00002 3.14159 D38 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D39 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D40 -3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14159 D41 -3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D42 0.00003 0.00000 0.00001 -0.00004 -0.00004 0.00000 D43 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 D44 -3.14156 0.00000 0.00003 -0.00006 -0.00003 -3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D46 -0.00003 0.00000 -0.00001 0.00005 0.00004 0.00000 D47 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 D48 3.14156 0.00000 -0.00003 0.00006 0.00003 3.14159 D49 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D50 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00000 D51 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 D52 -3.14156 0.00000 0.00002 -0.00005 -0.00002 -3.14159 D53 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00000 D55 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D56 3.14157 0.00000 -0.00002 0.00005 0.00002 3.14159 D57 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D58 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00000 D59 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 D60 3.14156 0.00000 -0.00002 0.00005 0.00002 3.14159 D61 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D62 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00000 D63 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D64 -3.14157 0.00000 0.00002 -0.00005 -0.00002 -3.14159 D65 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D66 -0.00003 0.00000 -0.00001 0.00004 0.00004 0.00000 D67 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 D68 3.14156 0.00000 -0.00003 0.00006 0.00003 3.14159 D69 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D70 0.00003 0.00000 0.00001 -0.00005 -0.00004 0.00000 D71 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 D72 -3.14156 0.00000 0.00003 -0.00006 -0.00003 -3.14159 D73 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D74 0.00003 0.00000 0.00001 -0.00005 -0.00003 0.00000 D75 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 D76 -3.14156 0.00000 0.00003 -0.00005 -0.00003 -3.14159 D77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D78 -0.00003 0.00000 -0.00001 0.00005 0.00003 0.00000 D79 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D80 3.14156 0.00000 -0.00003 0.00005 0.00003 3.14159 D81 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D82 0.00003 0.00000 0.00001 -0.00005 -0.00003 0.00000 D83 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 D84 -3.14156 0.00000 0.00003 -0.00005 -0.00003 -3.14159 D85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D86 -0.00003 0.00000 -0.00001 0.00005 0.00003 0.00000 D87 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D88 3.14156 0.00000 -0.00003 0.00005 0.00003 3.14159 D89 0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00000 D90 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D91 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D92 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00000 D93 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00000 D94 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D95 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D96 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00000 D97 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00000 D98 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D99 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D100 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00000 D101 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00000 D102 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D103 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.005263 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-2.064922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709501 6.147341 0.000044 2 6 0 0.707351 6.147591 -0.000098 3 6 0 -0.707351 -6.147591 0.000098 4 6 0 0.709501 -6.147341 -0.000044 5 6 0 -1.398979 4.955605 0.000119 6 6 0 1.397249 4.956098 -0.000162 7 6 0 -1.397249 -4.956098 0.000162 8 6 0 1.398979 -4.955605 -0.000119 9 6 0 -1.401404 2.472587 0.000130 10 6 0 1.400543 2.473080 -0.000149 11 6 0 -1.400543 -2.473080 0.000149 12 6 0 1.401404 -2.472587 -0.000130 13 6 0 -1.403201 -0.000246 0.000138 14 6 0 1.403201 0.000246 -0.000138 15 6 0 -0.725045 3.701456 0.000056 16 6 0 0.723755 3.701712 -0.000086 17 6 0 -0.723755 -3.701712 0.000086 18 6 0 0.725045 -3.701456 -0.000056 19 6 0 -0.730925 1.235591 0.000067 20 6 0 0.730495 1.235849 -0.000076 21 6 0 -0.730495 -1.235849 0.000076 22 6 0 0.730925 -1.235591 -0.000067 23 1 0 -1.248780 7.089824 0.000091 24 1 0 1.246298 7.090263 -0.000158 25 1 0 -1.246298 -7.090263 0.000158 26 1 0 1.248780 -7.089824 -0.000091 27 1 0 -2.486010 4.953833 0.000230 28 1 0 2.484280 4.954698 -0.000265 29 1 0 -2.484280 -4.954698 0.000265 30 1 0 2.486010 -4.953833 -0.000230 31 1 0 -2.488930 2.473557 0.000233 32 1 0 2.488069 2.474414 -0.000252 33 1 0 -2.488069 -2.474414 0.000252 34 1 0 2.488930 -2.473557 -0.000233 35 1 0 -2.490486 -0.000427 0.000240 36 1 0 2.490486 0.000427 -0.000240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416853 0.000000 3 C 12.294933 12.376304 0.000000 4 C 12.376299 12.294933 1.416853 0.000000 5 C 1.376813 2.420219 11.124717 11.301376 0.000000 6 C 2.420219 1.376814 11.301383 11.124718 2.796229 7 C 11.124718 11.301383 1.376814 2.420219 9.911703 8 C 11.301376 11.124717 2.420219 1.376813 10.298575 9 C 3.739324 4.237039 8.648074 8.874631 2.483019 10 C 4.237037 3.739325 8.874638 8.648075 3.741692 11 C 8.648075 8.874638 3.739325 4.237037 7.428685 12 C 8.874631 8.648074 4.237039 3.739324 7.938525 13 C 6.186602 6.500026 6.186603 6.500021 4.955853 14 C 6.500022 6.186603 6.500026 6.186602 5.692784 15 C 2.445935 2.834667 9.849063 9.952724 1.423755 16 C 2.834665 2.445935 9.952730 9.849063 2.465410 17 C 9.849063 9.952730 2.445935 2.834665 8.683609 18 C 9.952724 9.849063 2.834667 2.445935 8.913819 19 C 4.911797 5.118241 7.383220 7.522135 3.779524 20 C 5.118237 4.911797 7.522140 7.383220 4.286169 21 C 7.383220 7.522140 4.911797 5.118237 6.227437 22 C 7.522135 7.383220 5.118241 4.911797 6.547320 23 H 1.085861 2.171233 13.248483 13.381233 2.139497 24 H 2.171233 1.085861 13.381238 13.248484 3.399155 25 H 13.248484 13.381238 1.085861 2.171233 12.046836 26 H 13.381233 13.248483 2.171233 1.085861 12.333004 27 H 2.140197 3.409196 11.243009 11.551941 1.087032 28 H 3.409199 2.140204 11.551941 11.243002 3.883260 29 H 11.243002 11.551941 2.140204 3.409199 9.969553 30 H 11.551941 11.243009 3.409196 2.140197 10.643782 31 H 4.082040 4.869778 8.803308 9.195099 2.710822 32 H 4.869790 4.082057 9.195090 8.803292 4.611448 33 H 8.803292 9.195090 4.082057 4.869790 7.509414 34 H 9.195099 8.803308 4.869778 4.082040 8.385004 35 H 6.400544 6.929956 6.400562 6.929969 5.074805 36 H 6.929969 6.400562 6.929956 6.400544 6.299343 6 7 8 9 10 6 C 0.000000 7 C 10.298585 0.000000 8 C 9.911703 2.796229 0.000000 9 C 3.741696 7.428686 7.938525 0.000000 10 C 2.483020 7.938535 7.428685 2.801947 0.000000 11 C 7.938535 2.483020 3.741692 4.945667 5.684240 12 C 7.428686 3.741696 2.483019 5.684231 4.945667 13 C 5.692791 4.955855 5.692784 2.472834 3.738760 14 C 4.955855 5.692791 4.955853 3.738753 2.472835 15 C 2.465413 8.683611 8.913819 1.402704 2.455001 16 C 1.423755 8.913828 8.683609 2.455005 1.402704 17 C 8.913828 1.423755 2.465410 6.211375 6.529985 18 C 8.683611 2.465413 1.423755 6.529976 6.211376 19 C 4.286175 6.227439 6.547320 1.407019 2.464657 20 C 3.779526 6.547328 6.227437 2.464653 1.407020 21 C 6.547328 3.779526 4.286169 3.768636 4.277555 22 C 6.227439 4.286175 3.779524 4.277547 3.768638 23 H 3.399155 12.046837 12.333004 4.619758 5.322897 24 H 2.139497 12.333011 12.046836 5.322899 4.619759 25 H 12.333011 2.139497 3.399155 9.564108 9.922868 26 H 12.046837 3.399155 2.139497 9.922861 9.564108 27 H 3.883260 9.969560 10.643782 2.707942 4.610795 28 H 1.087032 10.643784 9.969553 4.610793 2.707935 29 H 10.643784 1.087032 3.883260 7.505810 8.382347 30 H 9.969560 3.883260 1.087032 8.382345 7.505816 31 H 4.611442 7.509430 8.385004 1.087526 3.889473 32 H 2.710838 8.384999 7.509414 3.889473 1.087526 33 H 8.384999 2.710838 4.611448 5.064944 6.292774 34 H 7.509430 4.611442 2.710822 6.292777 5.064959 35 H 6.299336 5.074824 6.299343 2.702203 4.610678 36 H 5.074824 6.299336 5.074805 4.610681 2.702219 11 12 13 14 15 11 C 0.000000 12 C 2.801947 0.000000 13 C 2.472835 3.738753 0.000000 14 C 3.738760 2.472834 2.806401 0.000000 15 C 6.211376 6.529976 3.763309 4.269470 0.000000 16 C 6.529985 6.211375 4.269477 3.763309 1.448800 17 C 1.402704 2.455005 3.763309 4.269477 7.403167 18 C 2.455001 1.402704 4.269470 3.763309 7.543597 19 C 3.768638 4.277547 1.406858 2.465881 2.465872 20 C 4.277555 3.768636 2.465885 1.406857 2.863182 21 C 1.407020 2.464653 1.406857 2.465885 4.937307 22 C 2.464657 1.407019 2.465881 1.406858 5.147259 23 H 9.564108 9.922861 7.091752 7.569353 3.428606 24 H 9.922868 9.564108 7.569357 7.091753 3.920486 25 H 4.619759 5.322899 7.091753 7.569357 10.804300 26 H 5.322897 4.619758 7.569353 7.091752 10.970309 27 H 7.505816 8.382345 5.071033 6.297934 2.160890 28 H 8.382347 7.505810 6.297934 5.071027 3.445342 29 H 2.707935 4.610793 5.071027 6.297934 8.833114 30 H 4.610795 2.707942 6.297934 5.071033 9.231733 31 H 5.064959 6.292777 2.701576 4.611501 2.149192 32 H 6.292774 5.064944 4.611499 2.701563 3.439438 33 H 1.087526 3.889473 2.701563 4.611499 6.422586 34 H 3.889473 1.087526 4.611501 2.701576 6.961352 35 H 2.702219 4.610681 1.087285 3.893687 4.101307 36 H 4.610678 2.702203 3.893687 1.087285 4.902780 16 17 18 19 20 16 C 0.000000 17 C 7.543604 0.000000 18 C 7.403167 1.448800 0.000000 19 C 2.863188 4.937308 5.147259 0.000000 20 C 2.465872 5.147266 4.937307 1.461420 0.000000 21 C 5.147266 2.465872 2.863182 2.471440 2.871199 22 C 4.937308 2.863188 2.465872 2.871192 2.471440 23 H 3.920484 10.804300 10.970309 5.877092 6.179527 24 H 3.428605 10.970316 10.804300 6.179531 5.877093 25 H 10.970316 3.428605 3.920486 8.341790 8.557561 26 H 10.804300 3.920484 3.428606 8.557556 8.341789 27 H 3.445344 8.833119 9.231733 4.111648 4.916229 28 H 2.160885 9.231734 8.833114 4.916228 4.111642 29 H 9.231734 2.160885 3.445342 6.433811 6.975503 30 H 8.833119 3.445344 2.160890 6.975502 6.433816 31 H 3.439434 6.422600 6.961352 2.150149 3.449148 32 H 2.149201 6.961346 6.422586 3.449145 2.150141 33 H 6.961346 2.149201 3.439438 4.105081 4.911741 34 H 6.422600 3.439434 2.149192 4.911746 4.105093 35 H 4.902773 4.101322 4.902780 2.150301 3.450087 36 H 4.101322 4.902773 4.101307 3.450089 2.150310 21 22 23 24 25 21 C 0.000000 22 C 1.461420 0.000000 23 H 8.341789 8.557556 0.000000 24 H 8.557561 8.341790 2.495078 0.000000 25 H 5.877093 6.179531 14.180087 14.397929 0.000000 26 H 6.179527 5.877092 14.397923 14.180087 2.495078 27 H 6.433816 6.975502 2.468440 4.300518 12.107731 28 H 6.975503 6.433811 4.300523 2.468449 12.609453 29 H 4.111642 4.916228 12.107723 12.609453 2.468449 30 H 4.916229 4.111648 12.609453 12.107731 4.300518 31 H 4.105093 4.911746 4.779946 5.938510 9.644211 32 H 4.911741 4.105081 5.938522 4.779965 10.267840 33 H 2.150141 3.449145 9.644194 10.267840 4.779965 34 H 3.449148 2.150149 10.267849 9.644211 5.938510 35 H 2.150310 3.450089 7.198159 8.015076 7.198179 36 H 3.450087 2.150301 8.015089 7.198179 8.015076 26 27 28 29 30 26 H 0.000000 27 H 12.609453 0.000000 28 H 12.107723 4.970290 0.000000 29 H 4.300523 9.908531 11.085247 0.000000 30 H 2.468440 11.085252 9.908531 4.970290 0.000000 31 H 10.267849 2.480277 5.557776 7.428256 8.939583 32 H 9.644194 5.557785 2.480287 8.939572 7.428247 33 H 5.938522 7.428247 8.939572 2.480287 5.557785 34 H 4.779946 8.939583 7.428256 5.557776 2.480277 35 H 8.015089 4.954262 7.021507 4.954274 7.021520 36 H 7.198159 7.021520 4.954274 7.021507 4.954262 31 32 33 34 35 31 H 0.000000 32 H 4.976999 0.000000 33 H 4.947971 7.018037 0.000000 34 H 7.018050 4.947971 4.976999 0.000000 35 H 2.473985 5.559752 2.473988 5.559762 0.000000 36 H 5.559762 2.473988 5.559752 2.473985 4.980972 36 36 H 0.000000 Symmetry turned off by external request. Stoichiometry C22H14(1-,2) Framework group C1[X(C22H14)] Deg. of freedom 102 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3340257 0.1163489 0.1070154 Standard basis: 6-311G(d,p) (5D, 7F) 480 basis functions, 816 primitive gaussians, 502 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1489.9950007909 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 480 RedAO= T EigKep= 4.34D-05 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 Initial guess from the checkpoint file: "/scratch/jj1m21/Gau-208785.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 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(UB3LYP) = -847.041595848 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0043 = 0.0000 = 0.0000 = 0.5000 = 0.7640 S= 0.5070 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7640, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091303 0.000026224 -0.000000086 2 6 -0.000090685 0.000025114 -0.000000234 3 6 0.000090667 -0.000025114 0.000000234 4 6 -0.000091287 -0.000026237 0.000000085 5 6 -0.000116886 -0.000029089 -0.000000103 6 6 0.000116293 -0.000029829 0.000000639 7 6 -0.000116287 0.000029833 -0.000000639 8 6 0.000116872 0.000029112 0.000000104 9 6 0.000041107 0.000040385 -0.000000584 10 6 -0.000041289 0.000038245 0.000000505 11 6 0.000041299 -0.000038241 -0.000000506 12 6 -0.000041091 -0.000040389 0.000000585 13 6 0.000131912 0.000001381 -0.000000422 14 6 -0.000131925 -0.000001382 0.000000417 15 6 -0.000046846 -0.000118155 0.000000594 16 6 0.000046931 -0.000119645 -0.000000633 17 6 -0.000046933 0.000119643 0.000000633 18 6 0.000046845 0.000118142 -0.000000594 19 6 -0.000093710 -0.000080796 0.000000397 20 6 0.000093567 -0.000081279 -0.000000374 21 6 -0.000093565 0.000081277 0.000000376 22 6 0.000093714 0.000080799 -0.000000397 23 1 -0.000046678 -0.000018116 0.000000131 24 1 0.000046795 -0.000017762 0.000000050 25 1 -0.000046790 0.000017764 -0.000000051 26 1 0.000046676 0.000018117 -0.000000130 27 1 0.000031743 0.000070303 -0.000000120 28 1 -0.000031542 0.000071389 -0.000000220 29 1 0.000031543 -0.000071390 0.000000220 30 1 -0.000031741 -0.000070307 0.000000119 31 1 0.000005573 0.000053462 0.000000164 32 1 -0.000005583 0.000055067 -0.000000144 33 1 0.000005576 -0.000055067 0.000000145 34 1 -0.000005582 -0.000053459 -0.000000165 35 1 -0.000013300 -0.000000817 0.000000159 36 1 0.000013304 0.000000817 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131925 RMS 0.000053958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090996 RMS 0.000030707 Search for a local minimum. Step number 4 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.21D-05 DEPred=-2.06D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 5.4760D-01 4.6050D-02 Trust test= 1.07D+00 RLast= 1.54D-02 DXMaxT set to 3.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01645 0.01650 0.01700 0.01737 0.01743 Eigenvalues --- 0.01749 0.01780 0.01828 0.01841 0.01867 Eigenvalues --- 0.01880 0.01881 0.01937 0.01937 0.01968 Eigenvalues --- 0.01969 0.02087 0.02087 0.02087 0.02093 Eigenvalues --- 0.02093 0.02101 0.02101 0.02119 0.02119 Eigenvalues --- 0.02124 0.02125 0.02129 0.02129 0.02225 Eigenvalues --- 0.02225 0.02356 0.02356 0.12443 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16058 0.22000 0.22000 0.22447 Eigenvalues --- 0.22495 0.22830 0.23242 0.23699 0.23881 Eigenvalues --- 0.24145 0.24541 0.24568 0.24996 0.25000 Eigenvalues --- 0.25000 0.25018 0.32515 0.33289 0.34535 Eigenvalues --- 0.35302 0.35302 0.35303 0.35312 0.35314 Eigenvalues --- 0.35374 0.35390 0.35391 0.35392 0.35498 Eigenvalues --- 0.35499 0.35499 0.35499 0.35592 0.36012 Eigenvalues --- 0.37670 0.38315 0.38318 0.39484 0.40477 Eigenvalues --- 0.40558 0.40664 0.40890 0.41779 0.42243 Eigenvalues --- 0.43058 0.44643 0.45602 0.45676 0.46595 Eigenvalues --- 0.46596 0.47480 0.48763 0.50288 0.50288 Eigenvalues --- 0.51796 0.52462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.03301410D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26297 -0.33811 0.07513 Iteration 1 RMS(Cart)= 0.00025095 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67746 -0.00002 -0.00017 0.00003 -0.00014 2.67732 R2 2.60180 0.00002 0.00003 0.00006 0.00009 2.60189 R3 2.05198 0.00001 -0.00006 0.00009 0.00003 2.05201 R4 2.60180 0.00002 0.00003 0.00006 0.00009 2.60189 R5 2.05198 0.00001 -0.00006 0.00009 0.00003 2.05201 R6 2.67746 -0.00002 -0.00017 0.00003 -0.00014 2.67732 R7 2.60180 0.00002 0.00003 0.00006 0.00009 2.60189 R8 2.05198 0.00001 -0.00006 0.00009 0.00003 2.05201 R9 2.60180 0.00002 0.00003 0.00006 0.00009 2.60189 R10 2.05198 0.00001 -0.00006 0.00009 0.00003 2.05201 R11 2.69051 0.00007 0.00011 0.00007 0.00018 2.69069 R12 2.05419 -0.00003 -0.00019 0.00008 -0.00010 2.05409 R13 2.69051 0.00007 0.00011 0.00007 0.00018 2.69069 R14 2.05419 -0.00003 -0.00019 0.00008 -0.00010 2.05409 R15 2.69051 0.00007 0.00011 0.00007 0.00018 2.69069 R16 2.05419 -0.00003 -0.00019 0.00008 -0.00010 2.05409 R17 2.69051 0.00007 0.00011 0.00007 0.00018 2.69069 R18 2.05419 -0.00003 -0.00019 0.00008 -0.00010 2.05409 R19 2.65073 -0.00009 -0.00006 -0.00012 -0.00018 2.65054 R20 2.65888 0.00003 -0.00001 0.00006 0.00005 2.65893 R21 2.05513 -0.00001 -0.00018 0.00016 -0.00001 2.05512 R22 2.65073 -0.00009 -0.00006 -0.00012 -0.00019 2.65054 R23 2.65888 0.00003 -0.00001 0.00006 0.00005 2.65893 R24 2.05513 -0.00001 -0.00018 0.00016 -0.00001 2.05512 R25 2.65073 -0.00009 -0.00006 -0.00012 -0.00019 2.65054 R26 2.65888 0.00003 -0.00001 0.00006 0.00005 2.65893 R27 2.05513 -0.00001 -0.00018 0.00016 -0.00001 2.05512 R28 2.65073 -0.00009 -0.00006 -0.00012 -0.00018 2.65054 R29 2.65888 0.00003 -0.00001 0.00006 0.00005 2.65893 R30 2.05513 -0.00001 -0.00018 0.00016 -0.00001 2.05512 R31 2.65858 -0.00008 -0.00016 -0.00005 -0.00020 2.65837 R32 2.65857 -0.00008 -0.00015 -0.00005 -0.00020 2.65837 R33 2.05467 0.00001 -0.00015 0.00020 0.00006 2.05473 R34 2.65857 -0.00008 -0.00015 -0.00005 -0.00020 2.65837 R35 2.65858 -0.00008 -0.00016 -0.00005 -0.00020 2.65837 R36 2.05467 0.00001 -0.00015 0.00020 0.00006 2.05473 R37 2.73783 0.00005 0.00013 0.00003 0.00016 2.73799 R38 2.73783 0.00005 0.00013 0.00003 0.00016 2.73799 R39 2.76168 0.00005 0.00013 0.00008 0.00021 2.76190 R40 2.76168 0.00005 0.00013 0.00008 0.00021 2.76190 A1 2.09547 0.00002 0.00010 -0.00001 0.00008 2.09555 A2 2.09034 0.00004 0.00027 0.00011 0.00038 2.09072 A3 2.09738 -0.00006 -0.00036 -0.00010 -0.00046 2.09691 A4 2.09547 0.00002 0.00010 -0.00002 0.00008 2.09555 A5 2.09034 0.00004 0.00026 0.00011 0.00038 2.09072 A6 2.09738 -0.00006 -0.00036 -0.00010 -0.00046 2.09691 A7 2.09547 0.00002 0.00010 -0.00002 0.00008 2.09555 A8 2.09034 0.00004 0.00026 0.00011 0.00038 2.09072 A9 2.09738 -0.00006 -0.00036 -0.00010 -0.00046 2.09691 A10 2.09547 0.00002 0.00010 -0.00001 0.00008 2.09555 A11 2.09034 0.00004 0.00027 0.00011 0.00038 2.09072 A12 2.09738 -0.00006 -0.00036 -0.00010 -0.00046 2.09691 A13 2.12401 -0.00002 -0.00011 0.00003 -0.00008 2.12392 A14 2.09692 -0.00006 -0.00042 -0.00011 -0.00053 2.09639 A15 2.06226 0.00008 0.00054 0.00008 0.00062 2.06287 A16 2.12400 -0.00002 -0.00011 0.00003 -0.00008 2.12392 A17 2.09693 -0.00007 -0.00042 -0.00012 -0.00054 2.09639 A18 2.06225 0.00008 0.00054 0.00009 0.00063 2.06287 A19 2.12400 -0.00002 -0.00011 0.00003 -0.00008 2.12392 A20 2.09693 -0.00007 -0.00042 -0.00012 -0.00054 2.09639 A21 2.06225 0.00008 0.00054 0.00009 0.00063 2.06287 A22 2.12401 -0.00002 -0.00011 0.00003 -0.00008 2.12392 A23 2.09692 -0.00006 -0.00042 -0.00011 -0.00053 2.09639 A24 2.06226 0.00008 0.00054 0.00008 0.00062 2.06287 A25 2.14175 0.00001 0.00010 -0.00005 0.00005 2.14181 A26 2.07305 -0.00006 -0.00045 -0.00001 -0.00047 2.07258 A27 2.06839 0.00005 0.00035 0.00006 0.00041 2.06880 A28 2.14175 0.00001 0.00011 -0.00005 0.00005 2.14181 A29 2.07306 -0.00006 -0.00046 -0.00002 -0.00048 2.07258 A30 2.06837 0.00005 0.00035 0.00008 0.00043 2.06880 A31 2.14175 0.00001 0.00011 -0.00005 0.00005 2.14181 A32 2.07306 -0.00006 -0.00046 -0.00002 -0.00048 2.07258 A33 2.06837 0.00005 0.00035 0.00008 0.00043 2.06880 A34 2.14175 0.00001 0.00010 -0.00005 0.00005 2.14181 A35 2.07305 -0.00006 -0.00045 -0.00001 -0.00047 2.07258 A36 2.06839 0.00005 0.00035 0.00006 0.00041 2.06880 A37 2.14482 0.00002 0.00023 -0.00009 0.00014 2.14496 A38 2.06918 -0.00001 -0.00011 0.00005 -0.00006 2.06911 A39 2.06919 -0.00001 -0.00012 0.00004 -0.00008 2.06911 A40 2.14482 0.00002 0.00023 -0.00009 0.00014 2.14496 A41 2.06919 -0.00001 -0.00012 0.00004 -0.00008 2.06911 A42 2.06918 -0.00001 -0.00011 0.00005 -0.00006 2.06911 A43 2.14536 0.00000 0.00003 -0.00004 0.00000 2.14536 A44 2.06371 -0.00001 0.00002 -0.00001 0.00000 2.06371 A45 2.07412 0.00001 -0.00005 0.00005 0.00000 2.07412 A46 2.14536 0.00000 0.00003 -0.00004 0.00000 2.14536 A47 2.06371 -0.00001 0.00001 -0.00001 0.00000 2.06371 A48 2.07411 0.00001 -0.00005 0.00005 0.00000 2.07412 A49 2.14536 0.00000 0.00003 -0.00004 0.00000 2.14536 A50 2.06371 -0.00001 0.00001 -0.00001 0.00000 2.06371 A51 2.07411 0.00001 -0.00005 0.00005 0.00000 2.07412 A52 2.14536 0.00000 0.00003 -0.00004 0.00000 2.14536 A53 2.06371 -0.00001 0.00002 -0.00001 0.00000 2.06371 A54 2.07412 0.00001 -0.00005 0.00005 0.00000 2.07412 A55 2.14668 0.00003 0.00017 -0.00005 0.00013 2.14681 A56 2.06732 -0.00001 -0.00005 0.00000 -0.00005 2.06726 A57 2.06919 -0.00001 -0.00012 0.00005 -0.00007 2.06911 A58 2.14668 0.00003 0.00017 -0.00005 0.00013 2.14681 A59 2.06732 -0.00002 -0.00006 0.00000 -0.00006 2.06726 A60 2.06918 -0.00001 -0.00011 0.00004 -0.00007 2.06911 A61 2.14668 0.00003 0.00017 -0.00005 0.00013 2.14681 A62 2.06732 -0.00002 -0.00006 0.00000 -0.00006 2.06726 A63 2.06918 -0.00001 -0.00011 0.00004 -0.00007 2.06911 A64 2.14668 0.00003 0.00017 -0.00005 0.00013 2.14681 A65 2.06732 -0.00001 -0.00005 0.00000 -0.00005 2.06726 A66 2.06919 -0.00001 -0.00012 0.00005 -0.00007 2.06911 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D6 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D7 3.14159 0.00000 0.00001 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D9 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D10 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D12 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D18 3.14159 0.00000 0.00001 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D20 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D21 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D22 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D23 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D25 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D26 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 D31 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D32 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D37 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D38 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 -3.14159 0.00000 -0.00002 0.00001 0.00000 -3.14159 D45 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 D47 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D48 3.14159 0.00000 0.00002 -0.00002 0.00000 3.14159 D49 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D51 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D52 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D53 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D54 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D55 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D56 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D57 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D58 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D59 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D60 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D61 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D63 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D64 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D65 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D66 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 3.14159 0.00000 0.00002 -0.00001 0.00000 3.14159 D69 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D70 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 D71 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D72 -3.14159 0.00000 -0.00002 0.00002 0.00000 -3.14159 D73 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D74 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 D75 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D76 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D78 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 D79 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D80 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D81 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D82 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 D83 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D84 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D86 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 D87 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D88 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D89 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 D90 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D91 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D92 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 D93 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 D94 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D95 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D96 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 D97 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 D98 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D99 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D100 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D101 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 D102 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D103 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D104 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001298 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-4.343126D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4169 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3768 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,6) 1.3768 -DE/DX = 0.0 ! ! R5 R(2,24) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4169 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3768 -DE/DX = 0.0 ! ! R8 R(3,25) 1.0859 -DE/DX = 0.0 ! ! R9 R(4,8) 1.3768 -DE/DX = 0.0 ! ! R10 R(4,26) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,15) 1.4238 -DE/DX = 0.0001 ! ! R12 R(5,27) 1.087 -DE/DX = 0.0 ! ! R13 R(6,16) 1.4238 -DE/DX = 0.0001 ! ! R14 R(6,28) 1.087 -DE/DX = 0.0 ! ! R15 R(7,17) 1.4238 -DE/DX = 0.0001 ! ! R16 R(7,29) 1.087 -DE/DX = 0.0 ! ! R17 R(8,18) 1.4238 -DE/DX = 0.0001 ! ! R18 R(8,30) 1.087 -DE/DX = 0.0 ! ! R19 R(9,15) 1.4027 -DE/DX = -0.0001 ! ! R20 R(9,19) 1.407 -DE/DX = 0.0 ! ! R21 R(9,31) 1.0875 -DE/DX = 0.0 ! ! R22 R(10,16) 1.4027 -DE/DX = -0.0001 ! ! R23 R(10,20) 1.407 -DE/DX = 0.0 ! ! R24 R(10,32) 1.0875 -DE/DX = 0.0 ! ! R25 R(11,17) 1.4027 -DE/DX = -0.0001 ! ! R26 R(11,21) 1.407 -DE/DX = 0.0 ! ! R27 R(11,33) 1.0875 -DE/DX = 0.0 ! ! R28 R(12,18) 1.4027 -DE/DX = -0.0001 ! ! R29 R(12,22) 1.407 -DE/DX = 0.0 ! ! R30 R(12,34) 1.0875 -DE/DX = 0.0 ! ! R31 R(13,19) 1.4069 -DE/DX = -0.0001 ! ! R32 R(13,21) 1.4069 -DE/DX = -0.0001 ! ! R33 R(13,35) 1.0873 -DE/DX = 0.0 ! ! R34 R(14,20) 1.4069 -DE/DX = -0.0001 ! ! R35 R(14,22) 1.4069 -DE/DX = -0.0001 ! ! R36 R(14,36) 1.0873 -DE/DX = 0.0 ! ! R37 R(15,16) 1.4488 -DE/DX = 0.0001 ! ! R38 R(17,18) 1.4488 -DE/DX = 0.0001 ! ! R39 R(19,20) 1.4614 -DE/DX = 0.0 ! ! R40 R(21,22) 1.4614 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0616 -DE/DX = 0.0 ! ! A2 A(2,1,23) 119.7676 -DE/DX = 0.0 ! ! A3 A(5,1,23) 120.1708 -DE/DX = -0.0001 ! ! A4 A(1,2,6) 120.0616 -DE/DX = 0.0 ! ! A5 A(1,2,24) 119.7677 -DE/DX = 0.0 ! ! A6 A(6,2,24) 120.1708 -DE/DX = -0.0001 ! ! A7 A(4,3,7) 120.0616 -DE/DX = 0.0 ! ! A8 A(4,3,25) 119.7677 -DE/DX = 0.0 ! ! A9 A(7,3,25) 120.1707 -DE/DX = -0.0001 ! ! A10 A(3,4,8) 120.0616 -DE/DX = 0.0 ! ! A11 A(3,4,26) 119.7676 -DE/DX = 0.0 ! ! A12 A(8,4,26) 120.1708 -DE/DX = -0.0001 ! ! A13 A(1,5,15) 121.6965 -DE/DX = 0.0 ! ! A14 A(1,5,27) 120.1449 -DE/DX = -0.0001 ! ! A15 A(15,5,27) 118.1586 -DE/DX = 0.0001 ! ! A16 A(2,6,16) 121.6965 -DE/DX = 0.0 ! ! A17 A(2,6,28) 120.1455 -DE/DX = -0.0001 ! ! A18 A(16,6,28) 118.1581 -DE/DX = 0.0001 ! ! A19 A(3,7,17) 121.6965 -DE/DX = 0.0 ! ! A20 A(3,7,29) 120.1455 -DE/DX = -0.0001 ! ! A21 A(17,7,29) 118.1581 -DE/DX = 0.0001 ! ! A22 A(4,8,18) 121.6965 -DE/DX = 0.0 ! ! A23 A(4,8,30) 120.1449 -DE/DX = -0.0001 ! ! A24 A(18,8,30) 118.1586 -DE/DX = 0.0001 ! ! A25 A(15,9,19) 122.7133 -DE/DX = 0.0 ! ! A26 A(15,9,31) 118.7769 -DE/DX = -0.0001 ! ! A27 A(19,9,31) 118.5098 -DE/DX = 0.0001 ! ! A28 A(16,10,20) 122.7133 -DE/DX = 0.0 ! ! A29 A(16,10,32) 118.7778 -DE/DX = -0.0001 ! ! A30 A(20,10,32) 118.5089 -DE/DX = 0.0001 ! ! A31 A(17,11,21) 122.7133 -DE/DX = 0.0 ! ! A32 A(17,11,33) 118.7778 -DE/DX = -0.0001 ! ! A33 A(21,11,33) 118.5089 -DE/DX = 0.0001 ! ! A34 A(18,12,22) 122.7133 -DE/DX = 0.0 ! ! A35 A(18,12,34) 118.7769 -DE/DX = -0.0001 ! ! A36 A(22,12,34) 118.5098 -DE/DX = 0.0001 ! ! A37 A(19,13,21) 122.8891 -DE/DX = 0.0 ! ! A38 A(19,13,35) 118.555 -DE/DX = 0.0 ! ! A39 A(21,13,35) 118.5559 -DE/DX = 0.0 ! ! A40 A(20,14,22) 122.8891 -DE/DX = 0.0 ! ! A41 A(20,14,36) 118.5559 -DE/DX = 0.0 ! ! A42 A(22,14,36) 118.555 -DE/DX = 0.0 ! ! A43 A(5,15,9) 122.92 -DE/DX = 0.0 ! ! A44 A(5,15,16) 118.2418 -DE/DX = 0.0 ! ! A45 A(9,15,16) 118.8382 -DE/DX = 0.0 ! ! A46 A(6,16,10) 122.9201 -DE/DX = 0.0 ! ! A47 A(6,16,15) 118.242 -DE/DX = 0.0 ! ! A48 A(10,16,15) 118.8379 -DE/DX = 0.0 ! ! A49 A(7,17,11) 122.9201 -DE/DX = 0.0 ! ! A50 A(7,17,18) 118.242 -DE/DX = 0.0 ! ! A51 A(11,17,18) 118.8379 -DE/DX = 0.0 ! ! A52 A(8,18,12) 122.92 -DE/DX = 0.0 ! ! A53 A(8,18,17) 118.2418 -DE/DX = 0.0 ! ! A54 A(12,18,17) 118.8382 -DE/DX = 0.0 ! ! A55 A(9,19,13) 122.9959 -DE/DX = 0.0 ! ! A56 A(9,19,20) 118.4486 -DE/DX = 0.0 ! ! A57 A(13,19,20) 118.5556 -DE/DX = 0.0 ! ! A58 A(10,20,14) 122.9959 -DE/DX = 0.0 ! ! A59 A(10,20,19) 118.4488 -DE/DX = 0.0 ! ! A60 A(14,20,19) 118.5553 -DE/DX = 0.0 ! ! A61 A(11,21,13) 122.9959 -DE/DX = 0.0 ! ! A62 A(11,21,22) 118.4488 -DE/DX = 0.0 ! ! A63 A(13,21,22) 118.5553 -DE/DX = 0.0 ! ! A64 A(12,22,14) 122.9959 -DE/DX = 0.0 ! ! A65 A(12,22,21) 118.4486 -DE/DX = 0.0 ! ! A66 A(14,22,21) 118.5556 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,24) 179.9999 -DE/DX = 0.0 ! ! D3 D(23,1,2,6) -179.9999 -DE/DX = 0.0 ! ! D4 D(23,1,2,24) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,15) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,5,27) -180.0001 -DE/DX = 0.0 ! ! D7 D(23,1,5,15) 179.9998 -DE/DX = 0.0 ! ! D8 D(23,1,5,27) -0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,6,16) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,6,28) -179.9996 -DE/DX = 0.0 ! ! D11 D(24,2,6,16) -180.0 -DE/DX = 0.0 ! ! D12 D(24,2,6,28) 0.0005 -DE/DX = 0.0 ! ! D13 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,26) 179.9999 -DE/DX = 0.0 ! ! D15 D(25,3,4,8) -179.9999 -DE/DX = 0.0 ! ! D16 D(25,3,4,26) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,7,17) 0.0001 -DE/DX = 0.0 ! ! D18 D(4,3,7,29) 179.9996 -DE/DX = 0.0 ! ! D19 D(25,3,7,17) 180.0 -DE/DX = 0.0 ! ! D20 D(25,3,7,29) -0.0005 -DE/DX = 0.0 ! ! D21 D(3,4,8,18) 0.0001 -DE/DX = 0.0 ! ! D22 D(3,4,8,30) 180.0001 -DE/DX = 0.0 ! ! D23 D(26,4,8,18) -179.9998 -DE/DX = 0.0 ! ! D24 D(26,4,8,30) 0.0002 -DE/DX = 0.0 ! ! D25 D(1,5,15,9) -180.0 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) 0.0002 -DE/DX = 0.0 ! ! D27 D(27,5,15,9) 0.0 -DE/DX = 0.0 ! ! D28 D(27,5,15,16) 180.0002 -DE/DX = 0.0 ! ! D29 D(2,6,16,10) 180.0 -DE/DX = 0.0 ! ! D30 D(2,6,16,15) 0.0002 -DE/DX = 0.0 ! ! D31 D(28,6,16,10) -0.0005 -DE/DX = 0.0 ! ! D32 D(28,6,16,15) 179.9998 -DE/DX = 0.0 ! ! D33 D(3,7,17,11) -180.0 -DE/DX = 0.0 ! ! D34 D(3,7,17,18) -0.0002 -DE/DX = 0.0 ! ! D35 D(29,7,17,11) 0.0005 -DE/DX = 0.0 ! ! D36 D(29,7,17,18) -179.9998 -DE/DX = 0.0 ! ! D37 D(4,8,18,12) 180.0 -DE/DX = 0.0 ! ! D38 D(4,8,18,17) -0.0002 -DE/DX = 0.0 ! ! D39 D(30,8,18,12) 0.0 -DE/DX = 0.0 ! ! D40 D(30,8,18,17) -180.0002 -DE/DX = 0.0 ! ! D41 D(19,9,15,5) 180.0 -DE/DX = 0.0 ! ! D42 D(19,9,15,16) -0.0002 -DE/DX = 0.0 ! ! D43 D(31,9,15,5) 0.0005 -DE/DX = 0.0 ! ! D44 D(31,9,15,16) -179.9997 -DE/DX = 0.0 ! ! D45 D(15,9,19,13) 180.0001 -DE/DX = 0.0 ! ! D46 D(15,9,19,20) 0.0003 -DE/DX = 0.0 ! ! D47 D(31,9,19,13) -0.0004 -DE/DX = 0.0 ! ! D48 D(31,9,19,20) 179.9998 -DE/DX = 0.0 ! ! D49 D(20,10,16,6) 180.0001 -DE/DX = 0.0 ! ! D50 D(20,10,16,15) -0.0001 -DE/DX = 0.0 ! ! D51 D(32,10,16,6) 0.0005 -DE/DX = 0.0 ! ! D52 D(32,10,16,15) -179.9998 -DE/DX = 0.0 ! ! D53 D(16,10,20,14) -180.0 -DE/DX = 0.0 ! ! D54 D(16,10,20,19) 0.0002 -DE/DX = 0.0 ! ! D55 D(32,10,20,14) -0.0004 -DE/DX = 0.0 ! ! D56 D(32,10,20,19) 179.9998 -DE/DX = 0.0 ! ! D57 D(21,11,17,7) -180.0001 -DE/DX = 0.0 ! ! D58 D(21,11,17,18) 0.0001 -DE/DX = 0.0 ! ! D59 D(33,11,17,7) -0.0005 -DE/DX = 0.0 ! ! D60 D(33,11,17,18) 179.9998 -DE/DX = 0.0 ! ! D61 D(17,11,21,13) 180.0 -DE/DX = 0.0 ! ! D62 D(17,11,21,22) -0.0002 -DE/DX = 0.0 ! ! D63 D(33,11,21,13) 0.0004 -DE/DX = 0.0 ! ! D64 D(33,11,21,22) -179.9998 -DE/DX = 0.0 ! ! D65 D(22,12,18,8) -180.0 -DE/DX = 0.0 ! ! D66 D(22,12,18,17) 0.0002 -DE/DX = 0.0 ! ! D67 D(34,12,18,8) -0.0005 -DE/DX = 0.0 ! ! D68 D(34,12,18,17) 179.9997 -DE/DX = 0.0 ! ! D69 D(18,12,22,14) -180.0001 -DE/DX = 0.0 ! ! D70 D(18,12,22,21) -0.0003 -DE/DX = 0.0 ! ! D71 D(34,12,22,14) 0.0004 -DE/DX = 0.0 ! ! D72 D(34,12,22,21) -179.9998 -DE/DX = 0.0 ! ! D73 D(21,13,19,9) -179.9999 -DE/DX = 0.0 ! ! D74 D(21,13,19,20) -0.0001 -DE/DX = 0.0 ! ! D75 D(35,13,19,9) 0.0004 -DE/DX = 0.0 ! ! D76 D(35,13,19,20) -179.9997 -DE/DX = 0.0 ! ! D77 D(19,13,21,11) 179.9999 -DE/DX = 0.0 ! ! D78 D(19,13,21,22) 0.0001 -DE/DX = 0.0 ! ! D79 D(35,13,21,11) -0.0004 -DE/DX = 0.0 ! ! D80 D(35,13,21,22) 179.9997 -DE/DX = 0.0 ! ! D81 D(22,14,20,10) -179.9999 -DE/DX = 0.0 ! ! D82 D(22,14,20,19) -0.0001 -DE/DX = 0.0 ! ! D83 D(36,14,20,10) 0.0004 -DE/DX = 0.0 ! ! D84 D(36,14,20,19) -179.9997 -DE/DX = 0.0 ! ! D85 D(20,14,22,12) 179.9999 -DE/DX = 0.0 ! ! D86 D(20,14,22,21) 0.0001 -DE/DX = 0.0 ! ! D87 D(36,14,22,12) -0.0004 -DE/DX = 0.0 ! ! D88 D(36,14,22,21) 179.9997 -DE/DX = 0.0 ! ! D89 D(5,15,16,6) -0.0003 -DE/DX = 0.0 ! ! D90 D(5,15,16,10) -180.0 -DE/DX = 0.0 ! ! D91 D(9,15,16,6) 179.9999 -DE/DX = 0.0 ! ! D92 D(9,15,16,10) 0.0002 -DE/DX = 0.0 ! ! D93 D(7,17,18,8) 0.0003 -DE/DX = 0.0 ! ! D94 D(7,17,18,12) -179.9999 -DE/DX = 0.0 ! ! D95 D(11,17,18,8) 180.0 -DE/DX = 0.0 ! ! D96 D(11,17,18,12) -0.0002 -DE/DX = 0.0 ! ! D97 D(9,19,20,10) -0.0002 -DE/DX = 0.0 ! ! D98 D(9,19,20,14) 179.9999 -DE/DX = 0.0 ! ! D99 D(13,19,20,10) 179.9999 -DE/DX = 0.0 ! ! D100 D(13,19,20,14) 0.0001 -DE/DX = 0.0 ! ! D101 D(11,21,22,12) 0.0002 -DE/DX = 0.0 ! ! D102 D(11,21,22,14) -179.9999 -DE/DX = 0.0 ! ! D103 D(13,21,22,12) -179.9999 -DE/DX = 0.0 ! ! D104 D(13,21,22,14) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709501 6.147341 0.000044 2 6 0 0.707351 6.147591 -0.000098 3 6 0 -0.707351 -6.147591 0.000098 4 6 0 0.709501 -6.147341 -0.000044 5 6 0 -1.398979 4.955605 0.000119 6 6 0 1.397249 4.956098 -0.000162 7 6 0 -1.397249 -4.956098 0.000162 8 6 0 1.398979 -4.955605 -0.000119 9 6 0 -1.401404 2.472587 0.000130 10 6 0 1.400543 2.473080 -0.000149 11 6 0 -1.400543 -2.473080 0.000149 12 6 0 1.401404 -2.472587 -0.000130 13 6 0 -1.403201 -0.000246 0.000138 14 6 0 1.403201 0.000246 -0.000138 15 6 0 -0.725045 3.701456 0.000056 16 6 0 0.723755 3.701712 -0.000086 17 6 0 -0.723755 -3.701712 0.000086 18 6 0 0.725045 -3.701456 -0.000056 19 6 0 -0.730925 1.235591 0.000067 20 6 0 0.730495 1.235849 -0.000076 21 6 0 -0.730495 -1.235849 0.000076 22 6 0 0.730925 -1.235591 -0.000067 23 1 0 -1.248780 7.089824 0.000091 24 1 0 1.246298 7.090263 -0.000158 25 1 0 -1.246298 -7.090263 0.000158 26 1 0 1.248780 -7.089824 -0.000091 27 1 0 -2.486010 4.953833 0.000230 28 1 0 2.484280 4.954698 -0.000265 29 1 0 -2.484280 -4.954698 0.000265 30 1 0 2.486010 -4.953833 -0.000230 31 1 0 -2.488930 2.473557 0.000233 32 1 0 2.488069 2.474414 -0.000252 33 1 0 -2.488069 -2.474414 0.000252 34 1 0 2.488930 -2.473557 -0.000233 35 1 0 -2.490486 -0.000427 0.000240 36 1 0 2.490486 0.000427 -0.000240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416853 0.000000 3 C 12.294933 12.376304 0.000000 4 C 12.376299 12.294933 1.416853 0.000000 5 C 1.376813 2.420219 11.124717 11.301376 0.000000 6 C 2.420219 1.376814 11.301383 11.124718 2.796229 7 C 11.124718 11.301383 1.376814 2.420219 9.911703 8 C 11.301376 11.124717 2.420219 1.376813 10.298575 9 C 3.739324 4.237039 8.648074 8.874631 2.483019 10 C 4.237037 3.739325 8.874638 8.648075 3.741692 11 C 8.648075 8.874638 3.739325 4.237037 7.428685 12 C 8.874631 8.648074 4.237039 3.739324 7.938525 13 C 6.186602 6.500026 6.186603 6.500021 4.955853 14 C 6.500022 6.186603 6.500026 6.186602 5.692784 15 C 2.445935 2.834667 9.849063 9.952724 1.423755 16 C 2.834665 2.445935 9.952730 9.849063 2.465410 17 C 9.849063 9.952730 2.445935 2.834665 8.683609 18 C 9.952724 9.849063 2.834667 2.445935 8.913819 19 C 4.911797 5.118241 7.383220 7.522135 3.779524 20 C 5.118237 4.911797 7.522140 7.383220 4.286169 21 C 7.383220 7.522140 4.911797 5.118237 6.227437 22 C 7.522135 7.383220 5.118241 4.911797 6.547320 23 H 1.085861 2.171233 13.248483 13.381233 2.139497 24 H 2.171233 1.085861 13.381238 13.248484 3.399155 25 H 13.248484 13.381238 1.085861 2.171233 12.046836 26 H 13.381233 13.248483 2.171233 1.085861 12.333004 27 H 2.140197 3.409196 11.243009 11.551941 1.087032 28 H 3.409199 2.140204 11.551941 11.243002 3.883260 29 H 11.243002 11.551941 2.140204 3.409199 9.969553 30 H 11.551941 11.243009 3.409196 2.140197 10.643782 31 H 4.082040 4.869778 8.803308 9.195099 2.710822 32 H 4.869790 4.082057 9.195090 8.803292 4.611448 33 H 8.803292 9.195090 4.082057 4.869790 7.509414 34 H 9.195099 8.803308 4.869778 4.082040 8.385004 35 H 6.400544 6.929956 6.400562 6.929969 5.074805 36 H 6.929969 6.400562 6.929956 6.400544 6.299343 6 7 8 9 10 6 C 0.000000 7 C 10.298585 0.000000 8 C 9.911703 2.796229 0.000000 9 C 3.741696 7.428686 7.938525 0.000000 10 C 2.483020 7.938535 7.428685 2.801947 0.000000 11 C 7.938535 2.483020 3.741692 4.945667 5.684240 12 C 7.428686 3.741696 2.483019 5.684231 4.945667 13 C 5.692791 4.955855 5.692784 2.472834 3.738760 14 C 4.955855 5.692791 4.955853 3.738753 2.472835 15 C 2.465413 8.683611 8.913819 1.402704 2.455001 16 C 1.423755 8.913828 8.683609 2.455005 1.402704 17 C 8.913828 1.423755 2.465410 6.211375 6.529985 18 C 8.683611 2.465413 1.423755 6.529976 6.211376 19 C 4.286175 6.227439 6.547320 1.407019 2.464657 20 C 3.779526 6.547328 6.227437 2.464653 1.407020 21 C 6.547328 3.779526 4.286169 3.768636 4.277555 22 C 6.227439 4.286175 3.779524 4.277547 3.768638 23 H 3.399155 12.046837 12.333004 4.619758 5.322897 24 H 2.139497 12.333011 12.046836 5.322899 4.619759 25 H 12.333011 2.139497 3.399155 9.564108 9.922868 26 H 12.046837 3.399155 2.139497 9.922861 9.564108 27 H 3.883260 9.969560 10.643782 2.707942 4.610795 28 H 1.087032 10.643784 9.969553 4.610793 2.707935 29 H 10.643784 1.087032 3.883260 7.505810 8.382347 30 H 9.969560 3.883260 1.087032 8.382345 7.505816 31 H 4.611442 7.509430 8.385004 1.087526 3.889473 32 H 2.710838 8.384999 7.509414 3.889473 1.087526 33 H 8.384999 2.710838 4.611448 5.064944 6.292774 34 H 7.509430 4.611442 2.710822 6.292777 5.064959 35 H 6.299336 5.074824 6.299343 2.702203 4.610678 36 H 5.074824 6.299336 5.074805 4.610681 2.702219 11 12 13 14 15 11 C 0.000000 12 C 2.801947 0.000000 13 C 2.472835 3.738753 0.000000 14 C 3.738760 2.472834 2.806401 0.000000 15 C 6.211376 6.529976 3.763309 4.269470 0.000000 16 C 6.529985 6.211375 4.269477 3.763309 1.448800 17 C 1.402704 2.455005 3.763309 4.269477 7.403167 18 C 2.455001 1.402704 4.269470 3.763309 7.543597 19 C 3.768638 4.277547 1.406858 2.465881 2.465872 20 C 4.277555 3.768636 2.465885 1.406857 2.863182 21 C 1.407020 2.464653 1.406857 2.465885 4.937307 22 C 2.464657 1.407019 2.465881 1.406858 5.147259 23 H 9.564108 9.922861 7.091752 7.569353 3.428606 24 H 9.922868 9.564108 7.569357 7.091753 3.920486 25 H 4.619759 5.322899 7.091753 7.569357 10.804300 26 H 5.322897 4.619758 7.569353 7.091752 10.970309 27 H 7.505816 8.382345 5.071033 6.297934 2.160890 28 H 8.382347 7.505810 6.297934 5.071027 3.445342 29 H 2.707935 4.610793 5.071027 6.297934 8.833114 30 H 4.610795 2.707942 6.297934 5.071033 9.231733 31 H 5.064959 6.292777 2.701576 4.611501 2.149192 32 H 6.292774 5.064944 4.611499 2.701563 3.439438 33 H 1.087526 3.889473 2.701563 4.611499 6.422586 34 H 3.889473 1.087526 4.611501 2.701576 6.961352 35 H 2.702219 4.610681 1.087285 3.893687 4.101307 36 H 4.610678 2.702203 3.893687 1.087285 4.902780 16 17 18 19 20 16 C 0.000000 17 C 7.543604 0.000000 18 C 7.403167 1.448800 0.000000 19 C 2.863188 4.937308 5.147259 0.000000 20 C 2.465872 5.147266 4.937307 1.461420 0.000000 21 C 5.147266 2.465872 2.863182 2.471440 2.871199 22 C 4.937308 2.863188 2.465872 2.871192 2.471440 23 H 3.920484 10.804300 10.970309 5.877092 6.179527 24 H 3.428605 10.970316 10.804300 6.179531 5.877093 25 H 10.970316 3.428605 3.920486 8.341790 8.557561 26 H 10.804300 3.920484 3.428606 8.557556 8.341789 27 H 3.445344 8.833119 9.231733 4.111648 4.916229 28 H 2.160885 9.231734 8.833114 4.916228 4.111642 29 H 9.231734 2.160885 3.445342 6.433811 6.975503 30 H 8.833119 3.445344 2.160890 6.975502 6.433816 31 H 3.439434 6.422600 6.961352 2.150149 3.449148 32 H 2.149201 6.961346 6.422586 3.449145 2.150141 33 H 6.961346 2.149201 3.439438 4.105081 4.911741 34 H 6.422600 3.439434 2.149192 4.911746 4.105093 35 H 4.902773 4.101322 4.902780 2.150301 3.450087 36 H 4.101322 4.902773 4.101307 3.450089 2.150310 21 22 23 24 25 21 C 0.000000 22 C 1.461420 0.000000 23 H 8.341789 8.557556 0.000000 24 H 8.557561 8.341790 2.495078 0.000000 25 H 5.877093 6.179531 14.180087 14.397929 0.000000 26 H 6.179527 5.877092 14.397923 14.180087 2.495078 27 H 6.433816 6.975502 2.468440 4.300518 12.107731 28 H 6.975503 6.433811 4.300523 2.468449 12.609453 29 H 4.111642 4.916228 12.107723 12.609453 2.468449 30 H 4.916229 4.111648 12.609453 12.107731 4.300518 31 H 4.105093 4.911746 4.779946 5.938510 9.644211 32 H 4.911741 4.105081 5.938522 4.779965 10.267840 33 H 2.150141 3.449145 9.644194 10.267840 4.779965 34 H 3.449148 2.150149 10.267849 9.644211 5.938510 35 H 2.150310 3.450089 7.198159 8.015076 7.198179 36 H 3.450087 2.150301 8.015089 7.198179 8.015076 26 27 28 29 30 26 H 0.000000 27 H 12.609453 0.000000 28 H 12.107723 4.970290 0.000000 29 H 4.300523 9.908531 11.085247 0.000000 30 H 2.468440 11.085252 9.908531 4.970290 0.000000 31 H 10.267849 2.480277 5.557776 7.428256 8.939583 32 H 9.644194 5.557785 2.480287 8.939572 7.428247 33 H 5.938522 7.428247 8.939572 2.480287 5.557785 34 H 4.779946 8.939583 7.428256 5.557776 2.480277 35 H 8.015089 4.954262 7.021507 4.954274 7.021520 36 H 7.198159 7.021520 4.954274 7.021507 4.954262 31 32 33 34 35 31 H 0.000000 32 H 4.976999 0.000000 33 H 4.947971 7.018037 0.000000 34 H 7.018050 4.947971 4.976999 0.000000 35 H 2.473985 5.559752 2.473988 5.559762 0.000000 36 H 5.559762 2.473988 5.559752 2.473985 4.980972 36 36 H 0.000000 Symmetry turned off by external request. Stoichiometry C22H14(1-,2) Framework group C1[X(C22H14)] Deg. of freedom 102 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3340257 0.1163489 0.1070154 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.05624 -10.05624 -10.05588 -10.05588 -10.05549 Alpha occ. eigenvalues -- -10.05549 -10.05506 -10.05506 -10.05397 -10.05397 Alpha occ. eigenvalues -- -10.05395 -10.05395 -10.05379 -10.05377 -10.05344 Alpha occ. eigenvalues -- -10.05344 -10.03881 -10.03881 -10.03880 -10.03880 Alpha occ. eigenvalues -- -10.03251 -10.03250 -0.75681 -0.74774 -0.72467 Alpha occ. eigenvalues -- -0.69394 -0.66143 -0.65442 -0.65129 -0.62857 Alpha occ. eigenvalues -- -0.61366 -0.59809 -0.55746 -0.54723 -0.49826 Alpha occ. eigenvalues -- -0.49493 -0.47871 -0.46967 -0.46330 -0.45158 Alpha occ. eigenvalues -- -0.39878 -0.39685 -0.39601 -0.36660 -0.35897 Alpha occ. eigenvalues -- -0.34592 -0.32802 -0.32664 -0.32375 -0.31346 Alpha occ. eigenvalues -- -0.30333 -0.29631 -0.28857 -0.28154 -0.28115 Alpha occ. eigenvalues -- -0.27708 -0.27592 -0.26911 -0.25452 -0.24153 Alpha occ. eigenvalues -- -0.23954 -0.22818 -0.21097 -0.20966 -0.20485 Alpha occ. eigenvalues -- -0.19591 -0.18514 -0.16975 -0.16058 -0.14059 Alpha occ. eigenvalues -- -0.11785 -0.10125 -0.05253 -0.00675 Alpha virt. eigenvalues -- 0.07120 0.10220 0.11761 0.13900 0.14619 Alpha virt. eigenvalues -- 0.14621 0.14682 0.15804 0.16138 0.16559 Alpha virt. eigenvalues -- 0.17868 0.18315 0.18567 0.19806 0.19874 Alpha virt. eigenvalues -- 0.20616 0.21361 0.22083 0.24242 0.26147 Alpha virt. eigenvalues -- 0.26508 0.29040 0.30680 0.31189 0.32392 Alpha virt. eigenvalues -- 0.35136 0.35145 0.36848 0.37073 0.37915 Alpha virt. eigenvalues -- 0.38578 0.39114 0.40155 0.40727 0.41098 Alpha virt. eigenvalues -- 0.41332 0.42093 0.42667 0.44318 0.45224 Alpha virt. eigenvalues -- 0.46427 0.48320 0.48950 0.49267 0.49660 Alpha virt. eigenvalues -- 0.49769 0.50082 0.50475 0.51251 0.51478 Alpha virt. eigenvalues -- 0.51645 0.51969 0.52361 0.52807 0.53833 Alpha virt. eigenvalues -- 0.53864 0.53869 0.54064 0.54327 0.54344 Alpha virt. eigenvalues -- 0.55523 0.56697 0.56876 0.57176 0.57806 Alpha virt. eigenvalues -- 0.58020 0.58263 0.58752 0.59568 0.60019 Alpha virt. eigenvalues -- 0.60179 0.60350 0.60540 0.60816 0.61020 Alpha virt. eigenvalues -- 0.61098 0.62724 0.63602 0.63794 0.64109 Alpha virt. eigenvalues -- 0.65390 0.65590 0.67615 0.69608 0.69957 Alpha virt. eigenvalues -- 0.70536 0.71029 0.72131 0.72281 0.72519 Alpha virt. eigenvalues -- 0.73169 0.73893 0.74093 0.74239 0.74388 Alpha virt. eigenvalues -- 0.74390 0.76337 0.76685 0.77696 0.78117 Alpha virt. eigenvalues -- 0.79780 0.79964 0.80088 0.82409 0.83160 Alpha virt. eigenvalues -- 0.83895 0.84037 0.84225 0.84634 0.88054 Alpha virt. eigenvalues -- 0.88345 0.88612 0.89580 0.90264 0.91165 Alpha virt. eigenvalues -- 0.91616 0.91775 0.92866 0.92917 0.95235 Alpha virt. eigenvalues -- 0.95351 0.96599 0.96913 0.97081 1.00190 Alpha virt. eigenvalues -- 1.01737 1.02204 1.03508 1.04664 1.05360 Alpha virt. eigenvalues -- 1.07321 1.07924 1.08425 1.08909 1.08984 Alpha virt. eigenvalues -- 1.09007 1.11561 1.12735 1.13692 1.15139 Alpha virt. eigenvalues -- 1.15282 1.15719 1.16378 1.17664 1.18059 Alpha virt. eigenvalues -- 1.18529 1.18727 1.20000 1.20053 1.20084 Alpha virt. eigenvalues -- 1.20943 1.22465 1.22722 1.24684 1.25007 Alpha virt. eigenvalues -- 1.25291 1.25742 1.26944 1.28143 1.30238 Alpha virt. eigenvalues -- 1.30750 1.31930 1.33581 1.35767 1.35818 Alpha virt. eigenvalues -- 1.39884 1.39885 1.42956 1.44789 1.45839 Alpha virt. eigenvalues -- 1.46669 1.49274 1.52279 1.52820 1.52879 Alpha virt. eigenvalues -- 1.53319 1.55359 1.55950 1.56179 1.57345 Alpha virt. eigenvalues -- 1.58179 1.58747 1.60054 1.60994 1.62473 Alpha virt. eigenvalues -- 1.62870 1.63582 1.63639 1.64672 1.65720 Alpha virt. eigenvalues -- 1.65858 1.65861 1.66629 1.66763 1.66929 Alpha virt. eigenvalues -- 1.69121 1.70118 1.70873 1.72266 1.72808 Alpha virt. eigenvalues -- 1.74081 1.74979 1.77243 1.79370 1.80986 Alpha virt. eigenvalues -- 1.81663 1.82456 1.83028 1.83572 1.84262 Alpha virt. eigenvalues -- 1.84298 1.84846 1.85513 1.85920 1.90288 Alpha virt. eigenvalues -- 1.91109 1.91721 1.91842 1.92500 1.93551 Alpha virt. eigenvalues -- 1.94651 1.94653 1.95873 1.96115 1.97018 Alpha virt. eigenvalues -- 1.99601 1.99640 2.00546 2.00567 2.01073 Alpha virt. eigenvalues -- 2.01356 2.02498 2.03556 2.03919 2.04011 Alpha virt. eigenvalues -- 2.04804 2.04887 2.06112 2.06293 2.06933 Alpha virt. eigenvalues -- 2.07730 2.09920 2.11956 2.12288 2.13130 Alpha virt. eigenvalues -- 2.14163 2.15495 2.17824 2.20284 2.20842 Alpha virt. eigenvalues -- 2.22108 2.22218 2.24307 2.26470 2.28168 Alpha virt. eigenvalues -- 2.28204 2.29554 2.32453 2.32456 2.34240 Alpha virt. eigenvalues -- 2.35472 2.36154 2.36528 2.38798 2.39011 Alpha virt. eigenvalues -- 2.39921 2.40508 2.41328 2.41552 2.44670 Alpha virt. eigenvalues -- 2.48445 2.50819 2.51929 2.52425 2.54961 Alpha virt. eigenvalues -- 2.55300 2.58345 2.58752 2.59384 2.63467 Alpha virt. eigenvalues -- 2.65076 2.65768 2.66050 2.67263 2.68889 Alpha virt. eigenvalues -- 2.70442 2.70834 2.71535 2.71712 2.71997 Alpha virt. eigenvalues -- 2.73504 2.73951 2.74083 2.74924 2.75608 Alpha virt. eigenvalues -- 2.76363 2.78366 2.78454 2.78856 2.79070 Alpha virt. eigenvalues -- 2.81073 2.81334 2.81386 2.82057 2.82185 Alpha virt. eigenvalues -- 2.82384 2.82611 2.83141 2.85241 2.86778 Alpha virt. eigenvalues -- 2.87535 2.88504 2.88854 2.89830 2.90485 Alpha virt. eigenvalues -- 2.91442 2.91915 2.93772 2.94489 2.98553 Alpha virt. eigenvalues -- 2.99105 2.99636 2.99875 3.03553 3.04970 Alpha virt. eigenvalues -- 3.05138 3.05689 3.06697 3.07716 3.12294 Alpha virt. eigenvalues -- 3.12639 3.15775 3.18632 3.20034 3.20509 Alpha virt. eigenvalues -- 3.28941 3.29047 3.29222 3.30234 3.32690 Alpha virt. eigenvalues -- 3.36565 3.42987 3.43341 3.44214 3.47814 Alpha virt. eigenvalues -- 3.48824 3.48905 3.49403 3.50062 3.51158 Alpha virt. eigenvalues -- 3.53237 3.55819 3.56087 3.58885 3.59140 Alpha virt. eigenvalues -- 3.62656 3.65096 3.69242 3.71283 3.74499 Alpha virt. eigenvalues -- 3.75225 3.76091 3.76542 3.78718 3.80378 Alpha virt. eigenvalues -- 3.80544 4.12820 4.12874 4.13697 4.14043 Alpha virt. eigenvalues -- 4.27904 4.28237 4.29998 4.33450 4.35002 Alpha virt. eigenvalues -- 4.35229 4.38429 4.51634 4.75440 4.92299 Alpha virt. eigenvalues -- 4.93114 4.93226 4.95264 4.95489 23.52626 Alpha virt. eigenvalues -- 23.66711 23.81908 23.90684 23.94313 23.95571 Alpha virt. eigenvalues -- 24.00323 24.03972 24.04405 24.08291 24.10652 Alpha virt. eigenvalues -- 24.11144 24.19870 24.21971 24.22326 24.23559 Alpha virt. eigenvalues -- 24.23572 24.23653 24.25471 24.26647 24.30437 Alpha virt. eigenvalues -- 24.30469 Beta occ. eigenvalues -- -10.05642 -10.05642 -10.05606 -10.05606 -10.05509 Beta occ. eigenvalues -- -10.05509 -10.05466 -10.05466 -10.05452 -10.05451 Beta occ. eigenvalues -- -10.05418 -10.05417 -10.05324 -10.05324 -10.05323 Beta occ. eigenvalues -- -10.05323 -10.03668 -10.03668 -10.03667 -10.03667 Beta occ. eigenvalues -- -10.02972 -10.02971 -0.75496 -0.74605 -0.72290 Beta occ. eigenvalues -- -0.69214 -0.65799 -0.65235 -0.64881 -0.62580 Beta occ. eigenvalues -- -0.61318 -0.59529 -0.55379 -0.54291 -0.49650 Beta occ. eigenvalues -- -0.49466 -0.47696 -0.46778 -0.46094 -0.44873 Beta occ. eigenvalues -- -0.39802 -0.39596 -0.39446 -0.36529 -0.35805 Beta occ. eigenvalues -- -0.34468 -0.32716 -0.32551 -0.32334 -0.31254 Beta occ. eigenvalues -- -0.30246 -0.29540 -0.28735 -0.27946 -0.27662 Beta occ. eigenvalues -- -0.27578 -0.27492 -0.26462 -0.25388 -0.23854 Beta occ. eigenvalues -- -0.23653 -0.22763 -0.20956 -0.20918 -0.19932 Beta occ. eigenvalues -- -0.19547 -0.17607 -0.16294 -0.15400 -0.13262 Beta occ. eigenvalues -- -0.11588 -0.09177 -0.03589 Beta virt. eigenvalues -- 0.03706 0.08400 0.10088 0.12775 0.14639 Beta virt. eigenvalues -- 0.14640 0.14683 0.15561 0.15853 0.16591 Beta virt. eigenvalues -- 0.17044 0.17940 0.18355 0.18623 0.19846 Beta virt. eigenvalues -- 0.19928 0.21036 0.21403 0.22153 0.24286 Beta virt. eigenvalues -- 0.26294 0.26936 0.29120 0.31020 0.31158 Beta virt. eigenvalues -- 0.32606 0.35180 0.35307 0.36861 0.37132 Beta virt. eigenvalues -- 0.37923 0.38689 0.39188 0.40137 0.40707 Beta virt. eigenvalues -- 0.41126 0.41394 0.42325 0.42911 0.44479 Beta virt. eigenvalues -- 0.45494 0.46510 0.48380 0.49349 0.49433 Beta virt. eigenvalues -- 0.49919 0.50077 0.50531 0.50656 0.51468 Beta virt. eigenvalues -- 0.51823 0.51826 0.52350 0.52466 0.53706 Beta virt. eigenvalues -- 0.54016 0.54255 0.54298 0.54331 0.54368 Beta virt. eigenvalues -- 0.54524 0.55616 0.56967 0.57192 0.57591 Beta virt. eigenvalues -- 0.57990 0.58191 0.58311 0.58844 0.59671 Beta virt. eigenvalues -- 0.60230 0.60405 0.60453 0.60939 0.61113 Beta virt. eigenvalues -- 0.61248 0.61250 0.62725 0.63875 0.63958 Beta virt. eigenvalues -- 0.64255 0.65853 0.65914 0.67806 0.69658 Beta virt. eigenvalues -- 0.70122 0.70650 0.71102 0.72259 0.72580 Beta virt. eigenvalues -- 0.72798 0.73560 0.73998 0.74168 0.74331 Beta virt. eigenvalues -- 0.74453 0.74462 0.76401 0.76844 0.77704 Beta virt. eigenvalues -- 0.78238 0.79833 0.80131 0.80339 0.82507 Beta virt. eigenvalues -- 0.83249 0.84003 0.84164 0.84289 0.84718 Beta virt. eigenvalues -- 0.88155 0.88564 0.88691 0.89858 0.90309 Beta virt. eigenvalues -- 0.91314 0.91703 0.91872 0.92968 0.93058 Beta virt. eigenvalues -- 0.95390 0.95441 0.96740 0.97001 0.97248 Beta virt. eigenvalues -- 1.00316 1.01876 1.02319 1.03638 1.04667 Beta virt. eigenvalues -- 1.05622 1.07702 1.08157 1.08668 1.08996 Beta virt. eigenvalues -- 1.09072 1.09102 1.11747 1.12847 1.13883 Beta virt. eigenvalues -- 1.15303 1.15584 1.15862 1.16504 1.17905 Beta virt. eigenvalues -- 1.18397 1.18950 1.19048 1.20077 1.20148 Beta virt. eigenvalues -- 1.20506 1.21184 1.22817 1.22959 1.24904 Beta virt. eigenvalues -- 1.25131 1.25586 1.25747 1.27356 1.28332 Beta virt. eigenvalues -- 1.30277 1.30885 1.31976 1.33762 1.35917 Beta virt. eigenvalues -- 1.35928 1.40028 1.40040 1.43114 1.44942 Beta virt. eigenvalues -- 1.46031 1.46853 1.49347 1.52425 1.52861 Beta virt. eigenvalues -- 1.52974 1.53436 1.55445 1.56239 1.56644 Beta virt. eigenvalues -- 1.57427 1.58224 1.58859 1.60387 1.61191 Beta virt. eigenvalues -- 1.62818 1.63250 1.63621 1.63850 1.64878 Beta virt. eigenvalues -- 1.65978 1.65979 1.66059 1.66744 1.67093 Beta virt. eigenvalues -- 1.67282 1.69364 1.70236 1.71019 1.72343 Beta virt. eigenvalues -- 1.72979 1.74134 1.75076 1.77464 1.79391 Beta virt. eigenvalues -- 1.81080 1.81743 1.82674 1.83141 1.83688 Beta virt. eigenvalues -- 1.84356 1.84389 1.85149 1.85593 1.86080 Beta virt. eigenvalues -- 1.90486 1.91147 1.91980 1.92182 1.92595 Beta virt. eigenvalues -- 1.93574 1.95145 1.95150 1.96055 1.96315 Beta virt. eigenvalues -- 1.97160 1.99793 1.99938 2.00619 2.00961 Beta virt. eigenvalues -- 2.01171 2.02074 2.02551 2.03569 2.04019 Beta virt. eigenvalues -- 2.04151 2.04988 2.05180 2.06319 2.06370 Beta virt. eigenvalues -- 2.07050 2.08130 2.10205 2.11981 2.12559 Beta virt. eigenvalues -- 2.13172 2.14160 2.15856 2.17858 2.20367 Beta virt. eigenvalues -- 2.20857 2.22233 2.22463 2.24601 2.26877 Beta virt. eigenvalues -- 2.28236 2.28714 2.29818 2.32454 2.32529 Beta virt. eigenvalues -- 2.34378 2.35549 2.36124 2.36876 2.38930 Beta virt. eigenvalues -- 2.39147 2.40177 2.40479 2.41469 2.41637 Beta virt. eigenvalues -- 2.44736 2.48719 2.50842 2.52157 2.52439 Beta virt. eigenvalues -- 2.55132 2.55422 2.58687 2.59104 2.59738 Beta virt. eigenvalues -- 2.63635 2.65375 2.65868 2.66338 2.67327 Beta virt. eigenvalues -- 2.69231 2.70489 2.70903 2.71558 2.71805 Beta virt. eigenvalues -- 2.72048 2.73579 2.74169 2.74361 2.74952 Beta virt. eigenvalues -- 2.75639 2.76403 2.78391 2.78546 2.78914 Beta virt. eigenvalues -- 2.79123 2.81134 2.81903 2.81958 2.82241 Beta virt. eigenvalues -- 2.82443 2.82592 2.82682 2.84014 2.85333 Beta virt. eigenvalues -- 2.86849 2.87959 2.88644 2.88905 2.89923 Beta virt. eigenvalues -- 2.90668 2.91464 2.91964 2.94145 2.95009 Beta virt. eigenvalues -- 2.99108 2.99207 2.99711 3.00155 3.03608 Beta virt. eigenvalues -- 3.05366 3.05658 3.05757 3.06802 3.07799 Beta virt. eigenvalues -- 3.12695 3.12964 3.16055 3.18831 3.20131 Beta virt. eigenvalues -- 3.20674 3.28985 3.29075 3.29246 3.30312 Beta virt. eigenvalues -- 3.32737 3.36639 3.43050 3.43415 3.44315 Beta virt. eigenvalues -- 3.47834 3.48940 3.48976 3.49501 3.50125 Beta virt. eigenvalues -- 3.51226 3.53346 3.55909 3.56155 3.58939 Beta virt. eigenvalues -- 3.59193 3.62747 3.65193 3.69299 3.71390 Beta virt. eigenvalues -- 3.74735 3.75311 3.76324 3.76591 3.78895 Beta virt. eigenvalues -- 3.80630 3.80795 4.12945 4.13000 4.13804 Beta virt. eigenvalues -- 4.14150 4.27991 4.28357 4.30289 4.33606 Beta virt. eigenvalues -- 4.35224 4.35539 4.38658 4.51853 4.75704 Beta virt. eigenvalues -- 4.92394 4.93258 4.93384 4.95398 4.95684 Beta virt. eigenvalues -- 23.52691 23.66769 23.81971 23.90749 23.94372 Beta virt. eigenvalues -- 23.95631 24.00381 24.04027 24.04456 24.08353 Beta virt. eigenvalues -- 24.10624 24.11102 24.20077 24.22113 24.22468 Beta virt. eigenvalues -- 24.23625 24.23722 24.23784 24.25609 24.26792 Beta virt. eigenvalues -- 24.30496 24.30529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917225 0.474617 0.000000 0.000000 0.551052 -0.060191 2 C 0.474617 4.917227 0.000000 0.000000 -0.060191 0.551051 3 C 0.000000 0.000000 4.917227 0.474617 0.000000 0.000000 4 C 0.000000 0.000000 0.474617 4.917225 0.000000 0.000000 5 C 0.551052 -0.060191 0.000000 0.000000 4.892772 -0.038552 6 C -0.060191 0.551051 0.000000 0.000000 -0.038552 4.892770 7 C 0.000000 0.000000 0.551051 -0.060191 0.000000 0.000000 8 C 0.000000 0.000000 -0.060191 0.551052 0.000000 0.000000 9 C 0.007190 0.000427 0.000000 0.000000 -0.072711 0.007502 10 C 0.000427 0.007190 0.000000 0.000000 0.007502 -0.072711 11 C 0.000000 0.000000 0.007190 0.000427 0.000000 0.000000 12 C 0.000000 0.000000 0.000427 0.007190 0.000000 0.000000 13 C 0.000003 0.000000 0.000003 0.000000 -0.000263 0.000010 14 C 0.000000 0.000003 0.000000 0.000003 0.000010 -0.000263 15 C -0.053141 -0.038110 0.000000 0.000000 0.491165 -0.054203 16 C -0.038110 -0.053141 0.000000 0.000000 -0.054202 0.491165 17 C 0.000000 0.000000 -0.053141 -0.038110 0.000000 0.000000 18 C 0.000000 0.000000 -0.038110 -0.053141 0.000000 0.000000 19 C -0.000405 -0.000029 0.000000 0.000000 0.007139 0.000277 20 C -0.000029 -0.000405 0.000000 0.000000 0.000277 0.007139 21 C 0.000000 0.000000 -0.000405 -0.000029 0.000004 0.000000 22 C 0.000000 0.000000 -0.000029 -0.000405 0.000000 0.000004 23 H 0.409792 -0.051643 0.000000 0.000000 -0.044798 0.008307 24 H -0.051643 0.409792 0.000000 0.000000 0.008307 -0.044798 25 H 0.000000 0.000000 0.409792 -0.051643 0.000000 0.000000 26 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0.000000 2 C 0.000000 0.000000 0.000194 0.000769 0.000000 0.000000 3 C -0.024394 -0.005483 0.000000 0.000000 0.000769 0.000194 4 C -0.005483 -0.024394 0.000000 0.000000 0.000194 0.000769 5 C 0.000000 0.000000 -0.007501 -0.000830 0.000000 0.000000 6 C 0.000000 0.000000 -0.000830 -0.007501 0.000000 0.000000 7 C 0.064282 0.003961 0.000000 0.000000 -0.007501 -0.000830 8 C 0.003961 0.064281 0.000000 0.000000 -0.000830 -0.007501 9 C 0.000000 0.000000 0.185777 0.006311 0.000070 0.000006 10 C 0.000000 0.000000 0.006311 0.185779 0.000006 0.000070 11 C -0.007501 -0.000830 0.000070 0.000006 0.185779 0.006311 12 C -0.000830 -0.007501 0.000006 0.000070 0.006311 0.185777 13 C 0.000054 0.000005 -0.013081 -0.001315 -0.013081 -0.001315 14 C 0.000005 0.000054 -0.001315 -0.013081 -0.001315 -0.013081 15 C 0.000000 0.000000 -0.024595 -0.002359 -0.000001 0.000000 16 C 0.000000 0.000000 -0.002359 -0.024595 0.000000 -0.000001 17 C 0.017928 0.002352 -0.000001 0.000000 -0.024595 -0.002359 18 C 0.002352 0.017928 0.000000 -0.000001 -0.002359 -0.024595 19 C 0.000000 0.000000 0.011086 0.002302 0.000026 0.000004 20 C 0.000000 0.000000 0.002302 0.011086 0.000004 0.000026 21 C -0.000311 -0.000051 0.000026 0.000004 0.011086 0.002302 22 C -0.000051 -0.000311 0.000004 0.000026 0.002302 0.011086 23 H 0.000000 0.000000 0.000003 -0.000001 0.000000 0.000000 24 H 0.000000 0.000000 -0.000001 0.000003 0.000000 0.000000 25 H -0.000040 0.000029 0.000000 0.000000 0.000003 -0.000001 26 H 0.000029 -0.000040 0.000000 0.000000 -0.000001 0.000003 27 H 0.000000 0.000000 -0.000037 0.000004 0.000000 0.000000 28 H 0.000000 0.000000 0.000004 -0.000037 0.000000 0.000000 29 H 0.000727 -0.000029 0.000000 0.000000 -0.000037 0.000004 30 H -0.000029 0.000727 0.000000 0.000000 0.000004 -0.000037 31 H 0.000000 0.000000 0.002715 -0.000046 -0.000001 0.000000 32 H 0.000000 0.000000 -0.000046 0.002715 0.000000 -0.000001 33 H 0.000314 0.000005 -0.000001 0.000000 0.002715 -0.000046 34 H 0.000005 0.000314 0.000000 -0.000001 -0.000046 0.002715 35 H -0.000001 0.000000 0.000310 0.000010 0.000310 0.000010 36 H 0.000000 -0.000001 0.000010 0.000310 0.000010 0.000310 13 14 15 16 17 18 1 C -0.000001 0.000000 -0.001444 -0.001739 0.000000 0.000000 2 C 0.000000 -0.000001 -0.001739 -0.001444 0.000000 0.000000 3 C -0.000001 0.000000 0.000000 0.000000 -0.001444 -0.001739 4 C 0.000000 -0.000001 0.000000 0.000000 -0.001739 -0.001444 5 C 0.000054 0.000005 0.017928 0.002352 0.000000 0.000000 6 C 0.000005 0.000054 0.002352 0.017928 0.000000 0.000000 7 C 0.000054 0.000005 0.000000 0.000000 0.017928 0.002352 8 C 0.000005 0.000054 0.000000 0.000000 0.002352 0.017928 9 C -0.013081 -0.001315 -0.024595 -0.002359 -0.000001 0.000000 10 C -0.001315 -0.013081 -0.002359 -0.024595 0.000000 -0.000001 11 C -0.013081 -0.001315 -0.000001 0.000000 -0.024595 -0.002359 12 C -0.001315 -0.013081 0.000000 -0.000001 -0.002359 -0.024595 13 C 0.247092 0.007622 0.000497 0.000089 0.000497 0.000089 14 C 0.007622 0.247092 0.000089 0.000497 0.000089 0.000497 15 C 0.000497 0.000089 -0.017636 0.012098 0.000000 0.000000 16 C 0.000089 0.000497 0.012098 -0.017636 0.000000 0.000000 17 C 0.000497 0.000089 0.000000 0.000000 -0.017636 0.012098 18 C 0.000089 0.000497 0.000000 0.000000 0.012098 -0.017636 19 C -0.009116 0.000124 -0.002450 0.000465 0.000020 -0.000003 20 C 0.000124 -0.009116 0.000465 -0.002450 -0.000003 0.000020 21 C -0.009116 0.000124 0.000020 -0.000003 -0.002450 0.000465 22 C 0.000124 -0.009116 -0.000003 0.000020 0.000465 -0.002450 23 H 0.000000 0.000000 -0.000030 -0.000032 0.000000 0.000000 24 H 0.000000 0.000000 -0.000032 -0.000030 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 -0.000030 -0.000032 26 H 0.000000 0.000000 0.000000 0.000000 -0.000032 -0.000030 27 H -0.000001 0.000000 -0.000107 -0.000030 0.000000 0.000000 28 H 0.000000 -0.000001 -0.000030 -0.000107 0.000000 0.000000 29 H -0.000001 0.000000 0.000000 0.000000 -0.000107 -0.000030 30 H 0.000000 -0.000001 0.000000 0.000000 -0.000030 -0.000107 31 H 0.000111 0.000009 0.000054 -0.000265 0.000000 0.000000 32 H 0.000009 0.000111 -0.000265 0.000054 0.000000 0.000000 33 H 0.000111 0.000009 0.000000 0.000000 0.000054 -0.000265 34 H 0.000009 0.000111 0.000000 0.000000 -0.000265 0.000054 35 H 0.003410 -0.000050 -0.000046 0.000000 -0.000046 0.000000 36 H -0.000050 0.003410 0.000000 -0.000046 0.000000 -0.000046 19 20 21 22 23 24 1 C 0.000014 0.000003 0.000000 0.000000 0.000747 -0.000146 2 C 0.000003 0.000014 0.000000 0.000000 -0.000146 0.000747 3 C 0.000000 0.000000 0.000014 0.000003 0.000000 0.000000 4 C 0.000000 0.000000 0.000003 0.000014 0.000000 0.000000 5 C -0.000311 -0.000051 0.000000 0.000000 -0.000040 0.000029 6 C -0.000051 -0.000311 0.000000 0.000000 0.000029 -0.000040 7 C 0.000000 0.000000 -0.000311 -0.000051 0.000000 0.000000 8 C 0.000000 0.000000 -0.000051 -0.000311 0.000000 0.000000 9 C 0.011086 0.002302 0.000026 0.000004 0.000003 -0.000001 10 C 0.002302 0.011086 0.000004 0.000026 -0.000001 0.000003 11 C 0.000026 0.000004 0.011086 0.002302 0.000000 0.000000 12 C 0.000004 0.000026 0.002302 0.011086 0.000000 0.000000 13 C -0.009116 0.000124 -0.009116 0.000124 0.000000 0.000000 14 C 0.000124 -0.009116 0.000124 -0.009116 0.000000 0.000000 15 C -0.002450 0.000465 0.000020 -0.000003 -0.000030 -0.000032 16 C 0.000465 -0.002450 -0.000003 0.000020 -0.000032 -0.000030 17 C 0.000020 -0.000003 -0.002450 0.000465 0.000000 0.000000 18 C -0.000003 0.000020 0.000465 -0.002450 0.000000 0.000000 19 C -0.061605 0.003790 -0.003082 0.001518 0.000000 0.000000 20 C 0.003790 -0.061605 0.001518 -0.003082 0.000000 0.000000 21 C -0.003082 0.001518 -0.061605 0.003790 0.000000 0.000000 22 C 0.001518 -0.003082 0.003790 -0.061605 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.002702 0.000078 24 H 0.000000 0.000000 0.000000 0.000000 0.000078 -0.002702 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000023 0.000000 0.000000 0.000000 0.000103 0.000003 28 H 0.000000 -0.000023 0.000000 0.000000 0.000003 0.000103 29 H 0.000000 0.000000 -0.000023 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 -0.000023 0.000000 0.000000 31 H -0.000030 -0.000166 -0.000041 0.000000 0.000000 0.000000 32 H -0.000166 -0.000030 0.000000 -0.000041 0.000000 0.000000 33 H -0.000041 0.000000 -0.000030 -0.000166 0.000000 0.000000 34 H 0.000000 -0.000041 -0.000166 -0.000030 0.000000 0.000000 35 H 0.000089 -0.000287 0.000089 -0.000287 0.000000 0.000000 36 H -0.000287 0.000089 -0.000287 0.000089 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000246 -0.000072 0.000000 0.000000 2 C 0.000000 0.000000 -0.000072 0.000246 0.000000 0.000000 3 C 0.000747 -0.000146 0.000000 0.000000 0.000246 -0.000072 4 C -0.000146 0.000747 0.000000 0.000000 -0.000072 0.000246 5 C 0.000000 0.000000 0.000727 -0.000029 0.000000 0.000000 6 C 0.000000 0.000000 -0.000029 0.000727 0.000000 0.000000 7 C -0.000040 0.000029 0.000000 0.000000 0.000727 -0.000029 8 C 0.000029 -0.000040 0.000000 0.000000 -0.000029 0.000727 9 C 0.000000 0.000000 -0.000037 0.000004 0.000000 0.000000 10 C 0.000000 0.000000 0.000004 -0.000037 0.000000 0.000000 11 C 0.000003 -0.000001 0.000000 0.000000 -0.000037 0.000004 12 C -0.000001 0.000003 0.000000 0.000000 0.000004 -0.000037 13 C 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 14 C 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 15 C 0.000000 0.000000 -0.000107 -0.000030 0.000000 0.000000 16 C 0.000000 0.000000 -0.000030 -0.000107 0.000000 0.000000 17 C -0.000030 -0.000032 0.000000 0.000000 -0.000107 -0.000030 18 C -0.000032 -0.000030 0.000000 0.000000 -0.000030 -0.000107 19 C 0.000000 0.000000 -0.000023 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000023 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 -0.000023 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000023 23 H 0.000000 0.000000 0.000103 0.000003 0.000000 0.000000 24 H 0.000000 0.000000 0.000003 0.000103 0.000000 0.000000 25 H -0.002702 0.000078 0.000000 0.000000 0.000103 0.000003 26 H 0.000078 -0.002702 0.000000 0.000000 0.000003 0.000103 27 H 0.000000 0.000000 -0.004307 -0.000001 0.000000 0.000000 28 H 0.000000 0.000000 -0.000001 -0.004307 0.000000 0.000000 29 H 0.000103 0.000003 0.000000 0.000000 -0.004307 -0.000001 30 H 0.000003 0.000103 0.000000 0.000000 -0.000001 -0.004307 31 H 0.000000 0.000000 -0.000021 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000021 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000021 35 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 36 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 31 32 33 34 35 36 1 C -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.000006 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000000 5 C 0.000314 0.000005 0.000000 0.000000 -0.000001 0.000000 6 C 0.000005 0.000314 0.000000 0.000000 0.000000 -0.000001 7 C 0.000000 0.000000 0.000314 0.000005 -0.000001 0.000000 8 C 0.000000 0.000000 0.000005 0.000314 0.000000 -0.000001 9 C 0.002715 -0.000046 -0.000001 0.000000 0.000310 0.000010 10 C -0.000046 0.002715 0.000000 -0.000001 0.000010 0.000310 11 C -0.000001 0.000000 0.002715 -0.000046 0.000310 0.000010 12 C 0.000000 -0.000001 -0.000046 0.002715 0.000010 0.000310 13 C 0.000111 0.000009 0.000111 0.000009 0.003410 -0.000050 14 C 0.000009 0.000111 0.000009 0.000111 -0.000050 0.003410 15 C 0.000054 -0.000265 0.000000 0.000000 -0.000046 0.000000 16 C -0.000265 0.000054 0.000000 0.000000 0.000000 -0.000046 17 C 0.000000 0.000000 0.000054 -0.000265 -0.000046 0.000000 18 C 0.000000 0.000000 -0.000265 0.000054 0.000000 -0.000046 19 C -0.000030 -0.000166 -0.000041 0.000000 0.000089 -0.000287 20 C -0.000166 -0.000030 0.000000 -0.000041 -0.000287 0.000089 21 C -0.000041 0.000000 -0.000030 -0.000166 0.000089 -0.000287 22 C 0.000000 -0.000041 -0.000166 -0.000030 -0.000287 0.000089 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000021 0.000000 0.000000 0.000000 -0.000001 0.000000 28 H 0.000000 -0.000021 0.000000 0.000000 0.000000 -0.000001 29 H 0.000000 0.000000 -0.000021 0.000000 -0.000001 0.000000 30 H 0.000000 0.000000 0.000000 -0.000021 0.000000 -0.000001 31 H -0.011179 -0.000001 -0.000001 0.000000 0.000028 0.000000 32 H -0.000001 -0.011179 0.000000 -0.000001 0.000000 0.000028 33 H -0.000001 0.000000 -0.011179 -0.000001 0.000028 0.000000 34 H 0.000000 -0.000001 -0.000001 -0.011179 0.000000 0.000028 35 H 0.000028 0.000000 0.000028 0.000000 -0.014740 -0.000001 36 H 0.000000 0.000028 0.000000 0.000028 -0.000001 -0.014740 Mulliken charges and spin densities: 1 2 1 C -0.114145 0.027350 2 C -0.114146 0.027350 3 C -0.114146 0.027350 4 C -0.114145 0.027350 5 C -0.082797 0.051018 6 C -0.082794 0.051019 7 C -0.082794 0.051019 8 C -0.082797 0.051018 9 C -0.074922 0.159820 10 C -0.074921 0.159822 11 C -0.074921 0.159822 12 C -0.074922 0.159820 13 C -0.089101 0.212823 14 C -0.089101 0.212823 15 C -0.049252 -0.017233 16 C -0.049254 -0.017234 17 C -0.049254 -0.017234 18 C -0.049252 -0.017233 19 C -0.032870 -0.057726 20 C -0.032871 -0.057726 21 C -0.032871 -0.057726 22 C -0.032870 -0.057726 23 H 0.051909 -0.001988 24 H 0.051909 -0.001988 25 H 0.051909 -0.001988 26 H 0.051909 -0.001988 27 H 0.046640 -0.003546 28 H 0.046640 -0.003546 29 H 0.046640 -0.003546 30 H 0.046640 -0.003546 31 H 0.034629 -0.008520 32 H 0.034629 -0.008520 33 H 0.034629 -0.008520 34 H 0.034629 -0.008520 35 H 0.030717 -0.011177 36 H 0.030717 -0.011177 Sum of Mulliken charges = -1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.062236 0.025363 2 C -0.062237 0.025362 3 C -0.062237 0.025362 4 C -0.062236 0.025363 5 C -0.036157 0.047472 6 C -0.036154 0.047473 7 C -0.036154 0.047473 8 C -0.036157 0.047472 9 C -0.040293 0.151301 10 C -0.040292 0.151302 11 C -0.040292 0.151302 12 C -0.040293 0.151301 13 C -0.058383 0.201647 14 C -0.058383 0.201647 15 C -0.049252 -0.017233 16 C -0.049254 -0.017234 17 C -0.049254 -0.017234 18 C -0.049252 -0.017233 19 C -0.032870 -0.057726 20 C -0.032871 -0.057726 21 C -0.032871 -0.057726 22 C -0.032870 -0.057726 Electronic spatial extent (au): = 9479.7201 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.0767 YY= -205.9404 ZZ= -141.3103 XY= 0.0135 XZ= -0.0013 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.3658 YY= -47.4979 ZZ= 17.1322 XY= 0.0135 XZ= -0.0013 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1232.7665 YYYY= -14263.3483 ZZZZ= -164.0113 XXXY= 0.9653 XXXZ= 0.0429 YYYX= 1.3059 YYYZ= 0.0299 ZZZX= 0.0636 ZZZY= 0.0291 XXYY= -2255.8412 XXZZ= -268.1757 YYZZ= -2324.8289 XXYZ= 0.0088 YYXZ= -0.0065 ZZXY= 0.3589 N-N= 1.489995000791D+03 E-N=-4.964163481524D+03 KE= 8.434109160283D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00061 -0.68208 -0.24338 -0.22752 2 C(13) -0.00061 -0.68217 -0.24342 -0.22755 3 C(13) -0.00061 -0.68217 -0.24342 -0.22755 4 C(13) -0.00061 -0.68208 -0.24338 -0.22752 5 C(13) 0.00216 2.43380 0.86844 0.81183 6 C(13) 0.00217 2.43391 0.86848 0.81187 7 C(13) 0.00217 2.43391 0.86848 0.81187 8 C(13) 0.00216 2.43380 0.86844 0.81183 9 C(13) 0.00894 10.05111 3.58649 3.35269 10 C(13) 0.00894 10.05126 3.58654 3.35274 11 C(13) 0.00894 10.05125 3.58654 3.35274 12 C(13) 0.00894 10.05111 3.58649 3.35269 13 C(13) 0.01227 13.79335 4.92181 4.60097 14 C(13) 0.01227 13.79335 4.92181 4.60097 15 C(13) -0.00564 -6.33964 -2.26214 -2.11468 16 C(13) -0.00564 -6.33975 -2.26218 -2.11471 17 C(13) -0.00564 -6.33975 -2.26218 -2.11471 18 C(13) -0.00564 -6.33964 -2.26214 -2.11468 19 C(13) -0.01060 -11.91908 -4.25302 -3.97578 20 C(13) -0.01060 -11.91914 -4.25305 -3.97580 21 C(13) -0.01060 -11.91914 -4.25305 -3.97580 22 C(13) -0.01060 -11.91908 -4.25302 -3.97578 23 H(1) -0.00047 -2.09816 -0.74868 -0.69987 24 H(1) -0.00047 -2.09811 -0.74866 -0.69986 25 H(1) -0.00047 -2.09811 -0.74866 -0.69986 26 H(1) -0.00047 -2.09816 -0.74868 -0.69987 27 H(1) -0.00077 -3.43341 -1.22513 -1.14526 28 H(1) -0.00077 -3.43349 -1.22515 -1.14529 29 H(1) -0.00077 -3.43349 -1.22515 -1.14529 30 H(1) -0.00077 -3.43341 -1.22513 -1.14526 31 H(1) -0.00198 -8.82939 -3.15054 -2.94517 32 H(1) -0.00198 -8.82949 -3.15058 -2.94520 33 H(1) -0.00198 -8.82949 -3.15058 -2.94520 34 H(1) -0.00198 -8.82939 -3.15054 -2.94517 35 H(1) -0.00257 -11.48050 -4.09653 -3.82948 36 H(1) -0.00257 -11.48050 -4.09653 -3.82948 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.017898 -0.016711 0.034609 2 Atom -0.017897 -0.016711 0.034608 3 Atom -0.017897 -0.016711 0.034608 4 Atom -0.017898 -0.016711 0.034609 5 Atom -0.031037 -0.030029 0.061066 6 Atom -0.031038 -0.030029 0.061067 7 Atom -0.031038 -0.030029 0.061067 8 Atom -0.031037 -0.030029 0.061066 9 Atom -0.086155 -0.086348 0.172503 10 Atom -0.086156 -0.086348 0.172504 11 Atom -0.086156 -0.086348 0.172504 12 Atom -0.086155 -0.086348 0.172503 13 Atom -0.113076 -0.113981 0.227056 14 Atom -0.113076 -0.113981 0.227056 15 Atom 0.000965 0.006760 -0.007726 16 Atom 0.000967 0.006759 -0.007726 17 Atom 0.000967 0.006759 -0.007726 18 Atom 0.000965 0.006760 -0.007726 19 Atom 0.019060 0.028326 -0.047386 20 Atom 0.019060 0.028326 -0.047386 21 Atom 0.019060 0.028326 -0.047386 22 Atom 0.019060 0.028326 -0.047386 23 Atom -0.000297 0.001415 -0.001118 24 Atom -0.000299 0.001417 -0.001118 25 Atom -0.000299 0.001417 -0.001118 26 Atom -0.000297 0.001415 -0.001118 27 Atom 0.004357 -0.002781 -0.001576 28 Atom 0.004356 -0.002780 -0.001576 29 Atom 0.004356 -0.002780 -0.001576 30 Atom 0.004357 -0.002781 -0.001576 31 Atom 0.010907 -0.008719 -0.002188 32 Atom 0.010906 -0.008718 -0.002188 33 Atom 0.010906 -0.008718 -0.002188 34 Atom 0.010907 -0.008719 -0.002188 35 Atom 0.014132 -0.011746 -0.002386 36 Atom 0.014132 -0.011746 -0.002386 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000561 0.000005 0.000000 2 Atom -0.000562 0.000005 0.000000 3 Atom -0.000562 0.000005 0.000000 4 Atom 0.000561 0.000005 0.000000 5 Atom -0.000255 0.000009 0.000000 6 Atom 0.000255 0.000009 0.000001 7 Atom 0.000255 0.000009 0.000001 8 Atom -0.000255 0.000009 0.000000 9 Atom -0.000173 0.000025 0.000001 10 Atom 0.000173 0.000025 0.000001 11 Atom 0.000173 0.000025 0.000001 12 Atom -0.000173 0.000025 0.000001 13 Atom 0.000000 0.000033 0.000001 14 Atom 0.000000 0.000033 0.000001 15 Atom 0.001401 -0.000001 0.000000 16 Atom -0.001403 -0.000001 0.000000 17 Atom -0.001403 -0.000001 0.000000 18 Atom 0.001401 -0.000001 0.000000 19 Atom 0.000642 -0.000007 0.000000 20 Atom -0.000645 -0.000007 0.000000 21 Atom -0.000645 -0.000007 0.000000 22 Atom 0.000642 -0.000007 0.000000 23 Atom -0.003360 0.000000 0.000000 24 Atom 0.003359 0.000000 0.000000 25 Atom 0.003359 0.000000 0.000000 26 Atom -0.003360 0.000000 0.000000 27 Atom -0.001629 -0.000001 0.000000 28 Atom 0.001631 -0.000001 0.000000 29 Atom 0.001631 -0.000001 0.000000 30 Atom -0.001629 -0.000001 0.000000 31 Atom -0.001395 -0.000001 0.000000 32 Atom 0.001402 -0.000001 0.000000 33 Atom 0.001402 -0.000001 0.000000 34 Atom -0.001395 -0.000001 0.000000 35 Atom 0.000004 -0.000002 0.000000 36 Atom 0.000004 -0.000002 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0181 -2.432 -0.868 -0.811 0.9291 -0.3699 -0.0001 1 C(13) Bbb -0.0165 -2.212 -0.789 -0.738 0.3699 0.9291 0.0000 Bcc 0.0346 4.644 1.657 1.549 0.0001 0.0000 1.0000 Baa -0.0181 -2.432 -0.868 -0.811 0.9289 0.3703 -0.0001 2 C(13) Bbb -0.0165 -2.212 -0.789 -0.738 -0.3703 0.9289 0.0000 Bcc 0.0346 4.644 1.657 1.549 0.0001 0.0000 1.0000 Baa -0.0181 -2.432 -0.868 -0.811 0.9289 0.3703 -0.0001 3 C(13) Bbb -0.0165 -2.212 -0.789 -0.738 -0.3703 0.9289 0.0000 Bcc 0.0346 4.644 1.657 1.549 0.0001 0.0000 1.0000 Baa -0.0181 -2.432 -0.868 -0.811 0.9291 -0.3699 -0.0001 4 C(13) Bbb -0.0165 -2.212 -0.789 -0.738 0.3699 0.9291 0.0000 Bcc 0.0346 4.644 1.657 1.549 0.0001 0.0000 1.0000 Baa -0.0311 -4.173 -1.489 -1.392 0.9727 0.2319 -0.0001 5 C(13) Bbb -0.0300 -4.021 -1.435 -1.341 -0.2319 0.9727 0.0000 Bcc 0.0611 8.195 2.924 2.733 0.0001 0.0000 1.0000 Baa -0.0311 -4.173 -1.489 -1.392 0.9728 -0.2316 -0.0001 6 C(13) Bbb -0.0300 -4.021 -1.435 -1.341 0.2316 0.9728 0.0000 Bcc 0.0611 8.195 2.924 2.733 0.0001 0.0000 1.0000 Baa -0.0311 -4.173 -1.489 -1.392 0.9728 -0.2316 -0.0001 7 C(13) Bbb -0.0300 -4.021 -1.435 -1.341 0.2316 0.9728 0.0000 Bcc 0.0611 8.195 2.924 2.733 0.0001 0.0000 1.0000 Baa -0.0311 -4.173 -1.489 -1.392 0.9727 0.2319 -0.0001 8 C(13) Bbb -0.0300 -4.021 -1.435 -1.341 -0.2319 0.9727 0.0000 Bcc 0.0611 8.195 2.924 2.733 0.0001 0.0000 1.0000 Baa -0.0864 -11.601 -4.139 -3.870 0.5071 0.8619 -0.0001 9 C(13) Bbb -0.0861 -11.548 -4.120 -3.852 0.8619 -0.5071 -0.0001 Bcc 0.1725 23.148 8.260 7.721 0.0001 0.0000 1.0000 Baa -0.0865 -11.601 -4.139 -3.870 -0.5075 0.8617 0.0000 10 C(13) Bbb -0.0861 -11.548 -4.120 -3.852 0.8617 0.5075 -0.0001 Bcc 0.1725 23.148 8.260 7.721 0.0001 0.0000 1.0000 Baa -0.0865 -11.601 -4.139 -3.870 -0.5075 0.8617 0.0000 11 C(13) Bbb -0.0861 -11.548 -4.120 -3.852 0.8617 0.5075 -0.0001 Bcc 0.1725 23.148 8.260 7.721 0.0001 0.0000 1.0000 Baa -0.0864 -11.601 -4.139 -3.870 0.5071 0.8619 -0.0001 12 C(13) Bbb -0.0861 -11.548 -4.120 -3.852 0.8619 -0.5071 -0.0001 Bcc 0.1725 23.148 8.260 7.721 0.0001 0.0000 1.0000 Baa -0.1140 -15.295 -5.458 -5.102 -0.0002 1.0000 0.0000 13 C(13) Bbb -0.1131 -15.174 -5.414 -5.061 1.0000 0.0002 -0.0001 Bcc 0.2271 30.469 10.872 10.163 0.0001 0.0000 1.0000 Baa -0.1140 -15.295 -5.458 -5.102 -0.0002 1.0000 0.0000 14 C(13) Bbb -0.1131 -15.174 -5.414 -5.061 1.0000 0.0002 -0.0001 Bcc 0.2271 30.469 10.872 10.163 0.0001 0.0000 1.0000 Baa -0.0077 -1.037 -0.370 -0.346 0.0001 0.0000 1.0000 15 C(13) Bbb 0.0006 0.087 0.031 0.029 0.9748 -0.2232 -0.0001 Bcc 0.0071 0.950 0.339 0.317 0.2232 0.9748 0.0000 Baa -0.0077 -1.037 -0.370 -0.346 0.0001 0.0000 1.0000 16 C(13) Bbb 0.0006 0.087 0.031 0.029 0.9747 0.2236 -0.0001 Bcc 0.0071 0.950 0.339 0.317 -0.2236 0.9747 0.0000 Baa -0.0077 -1.037 -0.370 -0.346 0.0001 0.0000 1.0000 17 C(13) Bbb 0.0006 0.087 0.031 0.029 0.9747 0.2236 -0.0001 Bcc 0.0071 0.950 0.339 0.317 -0.2236 0.9747 0.0000 Baa -0.0077 -1.037 -0.370 -0.346 0.0001 0.0000 1.0000 18 C(13) Bbb 0.0006 0.087 0.031 0.029 0.9748 -0.2232 -0.0001 Bcc 0.0071 0.950 0.339 0.317 0.2232 0.9748 0.0000 Baa -0.0474 -6.359 -2.269 -2.121 0.0001 0.0000 1.0000 19 C(13) Bbb 0.0190 2.552 0.911 0.851 0.9976 -0.0688 -0.0001 Bcc 0.0284 3.807 1.358 1.270 0.0688 0.9976 0.0000 Baa -0.0474 -6.359 -2.269 -2.121 0.0001 0.0000 1.0000 20 C(13) Bbb 0.0190 2.552 0.911 0.851 0.9976 0.0691 -0.0001 Bcc 0.0284 3.807 1.358 1.270 -0.0691 0.9976 0.0000 Baa -0.0474 -6.359 -2.269 -2.121 0.0001 0.0000 1.0000 21 C(13) Bbb 0.0190 2.552 0.911 0.851 0.9976 0.0691 -0.0001 Bcc 0.0284 3.807 1.358 1.270 -0.0691 0.9976 0.0000 Baa -0.0474 -6.359 -2.269 -2.121 0.0001 0.0000 1.0000 22 C(13) Bbb 0.0190 2.552 0.911 0.851 0.9976 -0.0688 -0.0001 Bcc 0.0284 3.807 1.358 1.270 0.0688 0.9976 0.0000 Baa -0.0029 -1.552 -0.554 -0.518 0.7896 0.6136 -0.0001 23 H(1) Bbb -0.0011 -0.597 -0.213 -0.199 0.0001 0.0000 1.0000 Bcc 0.0040 2.148 0.767 0.717 -0.6136 0.7896 0.0001 Baa -0.0029 -1.552 -0.554 -0.518 0.7898 -0.6134 -0.0001 24 H(1) Bbb -0.0011 -0.597 -0.213 -0.199 0.0001 0.0000 1.0000 Bcc 0.0040 2.148 0.767 0.717 0.6134 0.7898 -0.0001 Baa -0.0029 -1.552 -0.554 -0.518 0.7898 -0.6134 -0.0001 25 H(1) Bbb -0.0011 -0.597 -0.213 -0.199 0.0001 0.0000 1.0000 Bcc 0.0040 2.148 0.767 0.717 0.6134 0.7898 -0.0001 Baa -0.0029 -1.552 -0.554 -0.518 0.7896 0.6136 -0.0001 26 H(1) Bbb -0.0011 -0.597 -0.213 -0.199 0.0001 0.0000 1.0000 Bcc 0.0040 2.148 0.767 0.717 -0.6136 0.7896 0.0001 Baa -0.0031 -1.673 -0.597 -0.558 0.2125 0.9772 0.0000 27 H(1) Bbb -0.0016 -0.841 -0.300 -0.280 0.0001 0.0000 1.0000 Bcc 0.0047 2.514 0.897 0.838 0.9772 -0.2125 -0.0001 Baa -0.0031 -1.673 -0.597 -0.558 -0.2128 0.9771 0.0000 28 H(1) Bbb -0.0016 -0.841 -0.300 -0.280 0.0001 0.0000 1.0000 Bcc 0.0047 2.514 0.897 0.838 0.9771 0.2128 -0.0001 Baa -0.0031 -1.673 -0.597 -0.558 -0.2128 0.9771 0.0000 29 H(1) Bbb -0.0016 -0.841 -0.300 -0.280 0.0001 0.0000 1.0000 Bcc 0.0047 2.514 0.897 0.838 0.9771 0.2128 -0.0001 Baa -0.0031 -1.673 -0.597 -0.558 0.2125 0.9772 0.0000 30 H(1) Bbb -0.0016 -0.841 -0.300 -0.280 0.0001 0.0000 1.0000 Bcc 0.0047 2.514 0.897 0.838 0.9772 -0.2125 -0.0001 Baa -0.0088 -4.705 -1.679 -1.569 0.0706 0.9975 0.0000 31 H(1) Bbb -0.0022 -1.167 -0.417 -0.389 0.0001 0.0000 1.0000 Bcc 0.0110 5.872 2.095 1.959 0.9975 -0.0706 -0.0001 Baa -0.0088 -4.705 -1.679 -1.569 -0.0709 0.9975 0.0000 32 H(1) Bbb -0.0022 -1.167 -0.417 -0.389 0.0001 0.0000 1.0000 Bcc 0.0110 5.872 2.095 1.959 0.9975 0.0709 -0.0001 Baa -0.0088 -4.705 -1.679 -1.569 -0.0709 0.9975 0.0000 33 H(1) Bbb -0.0022 -1.167 -0.417 -0.389 0.0001 0.0000 1.0000 Bcc 0.0110 5.872 2.095 1.959 0.9975 0.0709 -0.0001 Baa -0.0088 -4.705 -1.679 -1.569 0.0706 0.9975 0.0000 34 H(1) Bbb -0.0022 -1.167 -0.417 -0.389 0.0001 0.0000 1.0000 Bcc 0.0110 5.872 2.095 1.959 0.9975 -0.0706 -0.0001 Baa -0.0117 -6.267 -2.236 -2.091 -0.0002 1.0000 0.0000 35 H(1) Bbb -0.0024 -1.273 -0.454 -0.425 0.0001 0.0000 1.0000 Bcc 0.0141 7.540 2.691 2.515 1.0000 0.0002 -0.0001 Baa -0.0117 -6.267 -2.236 -2.091 -0.0002 1.0000 0.0000 36 H(1) Bbb -0.0024 -1.273 -0.454 -0.425 0.0001 0.0000 1.0000 Bcc 0.0141 7.540 2.691 2.515 1.0000 0.0002 -0.0001 --------------------------------------------------------------------------------- 1\1\GINC-GOLD55\FOpt\UB3LYP\6-311G(d,p)\C22H14(1-,2)\JJ1M21\24-Apr-202 2\0\\# B3LYP/6-311G** NoSymm Opt Geom=PrintInputOrient\\PENCEN_opt_STA GE_2\\-1,2\C,-0.7095011871,6.1473409939,0.0000438883\C,0.7073513381,6. 1475914039,-0.0000982241\C,-0.7073513535,-6.1475913326,0.000098215\C,0 .7095011567,-6.1473409159,-0.0000439013\C,-1.3989791371,4.9556050607,0 .0001192983\C,1.3972494099,4.9560980076,-0.0001619037\C,-1.397249437,- 4.9560979413,0.0001619169\C,1.3989791341,-4.9556050073,-0.0001192865\C ,-1.4014038848,2.4725873167,0.0001302944\C,1.4005434304,2.4730800707,- 0.0001488075\C,-1.4005434574,-2.4730800086,0.0001488652\C,1.4014038543 ,-2.4725872474,-0.0001302261\C,-1.4032005946,-0.000246418,0.0001384673 \C,1.4032005838,0.0002464846,-0.000138351\C,-0.7250446404,3.701455571, 0.0000561494\C,0.7237550487,3.7017118486,-0.0000863638\C,-0.7237550679 ,-3.7017117816,0.0000863987\C,0.7250446242,-3.7014555003,-0.0000561064 \C,-0.7309247766,1.2355909849,0.0000670465\C,0.7304954385,1.2358488405 ,-0.0000760768\C,-0.7304954627,-1.2358487745,0.000076163\C,0.730924751 3,-1.2355909168,-0.0000669534\H,-1.2487799067,7.0898236633,0.000091225 3\H,1.2462979159,7.0902634081,-0.0001583129\H,-1.246297957,-7.09026332 89,0.0001582922\H,1.2487798832,-7.0898235875,-0.000091285\H,-2.4860098 108,4.9538328732,0.0002299213\H,2.4842802441,4.9546976686,-0.000264927 9\H,-2.4842802718,-4.9546975956,0.0002649417\H,2.4860098037,-4.9538327 976,-0.0002299087\H,-2.4889298343,2.4735573316,0.000232899\H,2.4880689 661,2.4744136756,-0.0002519618\H,-2.4880689814,-2.4744136154,0.0002520 001\H,2.4889298198,-2.4735572886,-0.0002328181\H,-2.4904858996,-0.0004 271622,0.0002404546\H,2.4904858823,0.0004272272,-0.000240381\\Version= ES64L-G09RevD.01\HF=-847.0415958\S2=0.763975\S2-1=0.\S2A=0.750171\RMSD =9.293e-09\RMSF=5.396e-05\Dipole=0.,0.,0.\Quadrupole=22.5761991,-35.31 35357,12.7373366,0.0100422,-0.0009295,0.0002047\PG=C01 [X(C22H14)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 2 hours 3 minutes 41.6 seconds. File lengths (MBytes): RWF= 1064 Int= 0 D2E= 0 Chk= 32 Scr= 16 Normal termination of Gaussian 09 at Sun Apr 24 12:48:51 2022.