Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-27242.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 27243. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 7-Sep-2005 ****************************************** %chk=butanaBenz.chk --------------------------------------------------------- # b3lyp/6-311+G** guess=read geom=checkpoint freq=noraman --------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------- tris(cyclobutana)benzene at B3LYP/6-311+G** ------------------------------------------- Redundant internal coordinates taken from checkpoint file: butanaBenz.chk Charge = 0 Multiplicity = 1 C,0,-1.2050533728,0.,-0.7039991673 C,0,-1.2050533728,0.,0.7039991673 C,0,-0.0071544767,0.,1.3956064174 C,0,1.2122078495,0.,0.6916072501 C,0,1.2122078495,0.,-0.6916072501 C,0,-0.0071544767,0.,-1.3956064174 C,0,0.6781255182,0.,2.755544703 C,0,-2.7254344732,0.,0.7904984258 C,0,-2.7254344732,0.,-0.7904984258 C,0,0.6781255182,0.,-2.755544703 C,0,2.0473089549,0.,-1.9650462772 C,0,2.0473089549,0.,1.9650462772 H,0,-3.1732974148,0.8877913663,-1.2453282049 H,0,-3.1732974148,-0.8877913663,-1.2453282049 H,0,-3.1732974148,0.8877913663,1.2453282049 H,0,-3.1732974148,-0.8877913663,1.2453282049 H,0,0.5081628459,-0.8877913663,3.3708202774 H,0,0.5081628459,0.8877913663,3.3708202774 H,0,2.6651345688,-0.8877913663,2.1254920725 H,0,2.6651345688,0.8877913663,2.1254920725 H,0,2.6651345688,-0.8877913663,-2.1254920725 H,0,2.6651345688,0.8877913663,-2.1254920725 H,0,0.5081628459,0.8877913663,-3.3708202774 H,0,0.5081628459,-0.8877913663,-3.3708202774 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3832 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5228 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3832 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5228 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.408 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.5228 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3832 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.5228 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.408 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.5228 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.5228 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.581 calculate D2E/DX2 analytically ! ! R14 R(7,17) 1.0934 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0934 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.581 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0934 calculate D2E/DX2 analytically ! ! R18 R(8,16) 1.0934 calculate D2E/DX2 analytically ! ! R19 R(9,13) 1.0934 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.0934 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.581 calculate D2E/DX2 analytically ! ! R22 R(10,23) 1.0934 calculate D2E/DX2 analytically ! ! R23 R(10,24) 1.0934 calculate D2E/DX2 analytically ! ! R24 R(11,21) 1.0934 calculate D2E/DX2 analytically ! ! R25 R(11,22) 1.0934 calculate D2E/DX2 analytically ! ! R26 R(12,19) 1.0934 calculate D2E/DX2 analytically ! ! R27 R(12,20) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 93.2562 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 146.7438 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 93.2562 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 146.7438 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 146.7438 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 93.2562 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 93.2562 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 146.7438 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 146.7438 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 93.2562 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 146.7438 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 93.2562 calculate D2E/DX2 analytically ! ! A19 A(3,7,12) 86.7438 calculate D2E/DX2 analytically ! ! A20 A(3,7,17) 115.6298 calculate D2E/DX2 analytically ! ! A21 A(3,7,18) 115.6298 calculate D2E/DX2 analytically ! ! A22 A(12,7,17) 114.5798 calculate D2E/DX2 analytically ! ! A23 A(12,7,18) 114.5798 calculate D2E/DX2 analytically ! ! A24 A(17,7,18) 108.568 calculate D2E/DX2 analytically ! ! A25 A(2,8,9) 86.7438 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 115.6298 calculate D2E/DX2 analytically ! ! A27 A(2,8,16) 115.6298 calculate D2E/DX2 analytically ! ! A28 A(9,8,15) 114.5798 calculate D2E/DX2 analytically ! ! A29 A(9,8,16) 114.5798 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 108.568 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 86.7438 calculate D2E/DX2 analytically ! ! A32 A(1,9,13) 115.6298 calculate D2E/DX2 analytically ! ! A33 A(1,9,14) 115.6298 calculate D2E/DX2 analytically ! ! A34 A(8,9,13) 114.5798 calculate D2E/DX2 analytically ! ! A35 A(8,9,14) 114.5798 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 108.568 calculate D2E/DX2 analytically ! ! A37 A(6,10,11) 86.7438 calculate D2E/DX2 analytically ! ! A38 A(6,10,23) 115.6298 calculate D2E/DX2 analytically ! ! A39 A(6,10,24) 115.6298 calculate D2E/DX2 analytically ! ! A40 A(11,10,23) 114.5798 calculate D2E/DX2 analytically ! ! A41 A(11,10,24) 114.5798 calculate D2E/DX2 analytically ! ! A42 A(23,10,24) 108.568 calculate D2E/DX2 analytically ! ! A43 A(5,11,10) 86.7438 calculate D2E/DX2 analytically ! ! A44 A(5,11,21) 115.6298 calculate D2E/DX2 analytically ! ! A45 A(5,11,22) 115.6298 calculate D2E/DX2 analytically ! ! A46 A(10,11,21) 114.5798 calculate D2E/DX2 analytically ! ! A47 A(10,11,22) 114.5798 calculate D2E/DX2 analytically ! ! A48 A(21,11,22) 108.568 calculate D2E/DX2 analytically ! ! A49 A(4,12,7) 86.7438 calculate D2E/DX2 analytically ! ! A50 A(4,12,19) 115.6298 calculate D2E/DX2 analytically ! ! A51 A(4,12,20) 115.6298 calculate D2E/DX2 analytically ! ! A52 A(7,12,19) 114.5798 calculate D2E/DX2 analytically ! ! A53 A(7,12,20) 114.5798 calculate D2E/DX2 analytically ! ! A54 A(19,12,20) 108.568 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,8) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,13) 115.7729 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,14) -115.7729 calculate D2E/DX2 analytically ! ! D12 D(6,1,9,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(6,1,9,13) -64.2271 calculate D2E/DX2 analytically ! ! D14 D(6,1,9,14) 64.2271 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,9) 0.0 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -115.7729 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,16) 115.7729 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,9) 180.0 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 64.2271 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,16) -64.2271 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,7,12) 180.0 calculate D2E/DX2 analytically ! ! D30 D(2,3,7,17) 64.2271 calculate D2E/DX2 analytically ! ! D31 D(2,3,7,18) -64.2271 calculate D2E/DX2 analytically ! ! D32 D(4,3,7,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,3,7,17) -115.7729 calculate D2E/DX2 analytically ! ! D34 D(4,3,7,18) 115.7729 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D39 D(3,4,12,7) 0.0 calculate D2E/DX2 analytically ! ! D40 D(3,4,12,19) 115.7729 calculate D2E/DX2 analytically ! ! D41 D(3,4,12,20) -115.7729 calculate D2E/DX2 analytically ! ! D42 D(5,4,12,7) 180.0 calculate D2E/DX2 analytically ! ! D43 D(5,4,12,19) -64.2271 calculate D2E/DX2 analytically ! ! D44 D(5,4,12,20) 64.2271 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,10) 180.0 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D49 D(4,5,11,10) 180.0 calculate D2E/DX2 analytically ! ! D50 D(4,5,11,21) 64.2271 calculate D2E/DX2 analytically ! ! D51 D(4,5,11,22) -64.2271 calculate D2E/DX2 analytically ! ! D52 D(6,5,11,10) 0.0 calculate D2E/DX2 analytically ! ! D53 D(6,5,11,21) -115.7729 calculate D2E/DX2 analytically ! ! D54 D(6,5,11,22) 115.7729 calculate D2E/DX2 analytically ! ! D55 D(1,6,10,11) 180.0 calculate D2E/DX2 analytically ! ! D56 D(1,6,10,23) 64.2271 calculate D2E/DX2 analytically ! ! D57 D(1,6,10,24) -64.2271 calculate D2E/DX2 analytically ! ! D58 D(5,6,10,11) 0.0 calculate D2E/DX2 analytically ! ! D59 D(5,6,10,23) -115.7729 calculate D2E/DX2 analytically ! ! D60 D(5,6,10,24) 115.7729 calculate D2E/DX2 analytically ! ! D61 D(3,7,12,4) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,7,12,19) -116.7695 calculate D2E/DX2 analytically ! ! D63 D(3,7,12,20) 116.7695 calculate D2E/DX2 analytically ! ! D64 D(17,7,12,4) 116.7695 calculate D2E/DX2 analytically ! ! D65 D(17,7,12,19) 0.0 calculate D2E/DX2 analytically ! ! D66 D(17,7,12,20) -126.461 calculate D2E/DX2 analytically ! ! D67 D(18,7,12,4) -116.7695 calculate D2E/DX2 analytically ! ! D68 D(18,7,12,19) 126.461 calculate D2E/DX2 analytically ! ! D69 D(18,7,12,20) 0.0 calculate D2E/DX2 analytically ! ! D70 D(2,8,9,1) 0.0 calculate D2E/DX2 analytically ! ! D71 D(2,8,9,13) -116.7695 calculate D2E/DX2 analytically ! ! D72 D(2,8,9,14) 116.7695 calculate D2E/DX2 analytically ! ! D73 D(15,8,9,1) 116.7695 calculate D2E/DX2 analytically ! ! D74 D(15,8,9,13) 0.0 calculate D2E/DX2 analytically ! ! D75 D(15,8,9,14) -126.461 calculate D2E/DX2 analytically ! ! D76 D(16,8,9,1) -116.7695 calculate D2E/DX2 analytically ! ! D77 D(16,8,9,13) 126.461 calculate D2E/DX2 analytically ! ! D78 D(16,8,9,14) 0.0 calculate D2E/DX2 analytically ! ! D79 D(6,10,11,5) 0.0 calculate D2E/DX2 analytically ! ! D80 D(6,10,11,21) 116.7695 calculate D2E/DX2 analytically ! ! D81 D(6,10,11,22) -116.7695 calculate D2E/DX2 analytically ! ! D82 D(23,10,11,5) 116.7695 calculate D2E/DX2 analytically ! ! D83 D(23,10,11,21) -126.461 calculate D2E/DX2 analytically ! ! D84 D(23,10,11,22) 0.0 calculate D2E/DX2 analytically ! ! D85 D(24,10,11,5) -116.7695 calculate D2E/DX2 analytically ! ! D86 D(24,10,11,21) 0.0 calculate D2E/DX2 analytically ! ! D87 D(24,10,11,22) 126.461 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205053 0.000000 -0.703999 2 6 0 -1.205053 0.000000 0.703999 3 6 0 -0.007154 0.000000 1.395606 4 6 0 1.212208 0.000000 0.691607 5 6 0 1.212208 0.000000 -0.691607 6 6 0 -0.007154 0.000000 -1.395606 7 6 0 0.678126 0.000000 2.755545 8 6 0 -2.725434 0.000000 0.790498 9 6 0 -2.725434 0.000000 -0.790498 10 6 0 0.678126 0.000000 -2.755545 11 6 0 2.047309 0.000000 -1.965046 12 6 0 2.047309 0.000000 1.965046 13 1 0 -3.173297 0.887791 -1.245328 14 1 0 -3.173297 -0.887791 -1.245328 15 1 0 -3.173297 0.887791 1.245328 16 1 0 -3.173297 -0.887791 1.245328 17 1 0 0.508163 -0.887791 3.370820 18 1 0 0.508163 0.887791 3.370820 19 1 0 2.665135 -0.887791 2.125492 20 1 0 2.665135 0.887791 2.125492 21 1 0 2.665135 -0.887791 -2.125492 22 1 0 2.665135 0.887791 -2.125492 23 1 0 0.508163 0.887791 -3.370820 24 1 0 0.508163 -0.887791 -3.370820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407998 0.000000 3 C 2.417293 1.383215 0.000000 4 C 2.791213 2.417293 1.407998 0.000000 5 C 2.417293 2.791213 2.417293 1.383215 0.000000 6 C 1.383215 2.417293 2.791213 2.417293 1.407998 7 C 3.938884 2.784816 1.522840 2.131920 3.488280 8 C 2.131920 1.522840 2.784816 3.938884 4.207335 9 C 1.522840 2.131920 3.488280 4.207335 3.938884 10 C 2.784816 3.938884 4.207335 3.488280 2.131920 11 C 3.488280 4.207335 3.938884 2.784816 1.522840 12 C 4.207335 3.488280 2.131920 1.522840 2.784816 13 H 2.226027 2.908958 4.217484 4.875710 4.508596 14 H 2.226027 2.908958 4.217484 4.875710 4.508596 15 H 2.908958 2.226027 3.291689 4.508596 4.875710 16 H 2.908958 2.226027 3.291689 4.508596 4.875710 17 H 4.508596 3.291689 2.226027 2.908958 4.217484 18 H 4.508596 3.291689 2.226027 2.908958 4.217484 19 H 4.875710 4.217484 2.908958 2.226027 3.291689 20 H 4.875710 4.217484 2.908958 2.226027 3.291689 21 H 4.217484 4.875710 4.508596 3.291689 2.226027 22 H 4.217484 4.875710 4.508596 3.291689 2.226027 23 H 3.291689 4.508596 4.875710 4.217484 2.908958 24 H 3.291689 4.508596 4.875710 4.217484 2.908958 6 7 8 9 10 6 C 0.000000 7 C 4.207335 0.000000 8 C 3.488280 3.930093 0.000000 9 C 2.784816 4.915144 1.580997 0.000000 10 C 1.522840 5.511089 4.915144 3.930093 0.000000 11 C 2.131920 4.915144 5.511089 4.915144 1.580997 12 C 3.938884 1.580997 4.915144 5.511089 4.915144 13 H 3.291689 5.623932 2.265689 1.093446 4.231121 14 H 3.291689 5.623932 2.265689 1.093446 4.231121 15 H 4.217484 4.231121 1.093446 2.265689 5.623932 16 H 4.217484 4.231121 1.093446 2.265689 5.623932 17 H 4.875710 1.093446 4.231121 5.344240 6.192690 18 H 4.875710 1.093446 4.231121 5.344240 6.192690 19 H 4.508596 2.265689 5.623932 6.192690 5.344240 20 H 4.508596 2.265689 5.623932 6.192690 5.344240 21 H 2.908958 5.344240 6.192690 5.623932 2.265689 22 H 2.908958 5.344240 6.192690 5.623932 2.265689 23 H 2.226027 6.192690 5.344240 4.231121 1.093446 24 H 2.226027 6.192690 5.344240 4.231121 1.093446 11 12 13 14 15 11 C 0.000000 12 C 3.930093 0.000000 13 H 5.344240 6.192690 0.000000 14 H 5.344240 6.192690 1.775583 0.000000 15 H 6.192690 5.344240 2.490656 3.058768 0.000000 16 H 6.192690 5.344240 3.058768 2.490656 1.775583 17 H 5.623932 2.265689 6.165604 5.904403 4.606904 18 H 5.623932 2.265689 5.904403 6.165604 4.250984 19 H 4.231121 1.093446 6.971543 6.741641 6.165604 20 H 4.231121 1.093446 6.741641 6.971543 5.904403 21 H 1.093446 4.231121 6.165604 5.904403 6.971543 22 H 1.093446 4.231121 5.904403 6.165604 6.741641 23 H 2.265689 5.623932 4.250984 4.606904 5.904403 24 H 2.265689 5.623932 4.606904 4.250984 6.165604 16 17 18 19 20 16 H 0.000000 17 H 4.250984 0.000000 18 H 4.606904 1.775583 0.000000 19 H 5.904403 2.490656 3.058768 0.000000 20 H 6.165604 3.058768 2.490656 1.775583 0.000000 21 H 6.741641 5.904403 6.165604 4.250984 4.606904 22 H 6.971543 6.165604 5.904403 4.606904 4.250984 23 H 6.165604 6.971543 6.741641 6.165604 5.904403 24 H 5.904403 6.741641 6.971543 5.904403 6.165604 21 22 23 24 21 H 0.000000 22 H 1.775583 0.000000 23 H 3.058768 2.490656 0.000000 24 H 2.490656 3.058768 1.775583 0.000000 Stoichiometry C12H12 Framework group D3H[SGH(C12),X(H12)] Deg. of freedom 7 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691607 1.212208 0.000000 2 6 0 -1.395606 -0.007154 0.000000 3 6 0 -0.703999 -1.205053 0.000000 4 6 0 0.703999 -1.205053 0.000000 5 6 0 1.395606 -0.007154 0.000000 6 6 0 0.691607 1.212208 0.000000 7 6 0 -0.790498 -2.725434 0.000000 8 6 0 -2.755545 0.678126 0.000000 9 6 0 -1.965046 2.047309 0.000000 10 6 0 1.965046 2.047309 0.000000 11 6 0 2.755545 0.678126 0.000000 12 6 0 0.790498 -2.725434 0.000000 13 1 0 -2.125492 2.665135 0.887791 14 1 0 -2.125492 2.665135 -0.887791 15 1 0 -3.370820 0.508163 0.887791 16 1 0 -3.370820 0.508163 -0.887791 17 1 0 -1.245328 -3.173297 -0.887791 18 1 0 -1.245328 -3.173297 0.887791 19 1 0 1.245328 -3.173297 -0.887791 20 1 0 1.245328 -3.173297 0.887791 21 1 0 3.370820 0.508163 -0.887791 22 1 0 3.370820 0.508163 0.887791 23 1 0 2.125492 2.665135 0.887791 24 1 0 2.125492 2.665135 -0.887791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1490456 1.1490456 0.5872500 Standard basis: 6-311+G(d,p) (5D, 7F) There are 114 symmetry adapted basis functions of A1 symmetry. There are 54 symmetry adapted basis functions of A2 symmetry. There are 114 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 336 basis functions, 528 primitive gaussians, 348 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 649.0358380489 Hartrees. NAtoms= 24 NActive= 24 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 336 RedAO= T NBF= 114 54 114 54 NBsUse= 332 1.00D-06 NBFU= 113 54 111 54 Initial guess read from the checkpoint file: butanaBenz.chk Initial guess orbital symmetries: Occupied (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (A2") (A1') (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (E") (E") (A2') (A1') (E') (E') (E") (E") (E') (E') (A1") (E') (E') (A2") (E') (E') (A2') (A1') (A1') (A1") (A2') (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (E") (E") (A2') (A1') (E') (E') (E') (E') (A1") (E') (E') (E") (E") (A2') (A1') (E') (E') (E') (E') (A2') (E') (E') (A1") (E') (E') (A2') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A1') (A1') (A2") (E") (E") (E') (E') (E') (E') (A2') (E') (E') (A1") (A2") (E") (E") (A2') (E") (E") (A1') (A1') (E') (E') (E") (E") (E') (E') (A1") (A2') (E') (E') (A1') (E") (E") (A2') (E') (E') (E') (E') (A2") (A1') (E') (E') (A2') (A2') (A2") (E') (E') (E") (E") (E') (E') (E') (E') (A1") (A1') (E") (E") (A1") (A2") (E") (E") (E') (E') (E") (E") (A2') (A1') (A2') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (E") (E") (E') (E') (A2") (A1") (E") (E") (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A1') (E') (E') (E") (E") (A2') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A2') (E') (E') (A1') (A2') (A2") (A1") (E') (E') (E") (E") (A2") (E') (E') (E") (E") (E") (E") (E') (E') (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") (A1") (E") (E") (A1') (A2') (E') (E') (A2') (E') (E') (A2') (E") (E") (A1") (A1') (A1') (E') (E') (A1") (E') (E') (E') (E') (A2") (E") (E") (A2') (E') (E') (A1') (E") (E") (A1") (E') (E') (A2') (E') (E') (E') (E') (A2') (A2') (A1') (A1') (E') (E') (A2') (E') (E') (E') (E') (E') (E') (A2') 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(RB+HF-LYP) = -464.501732610 A.U. after 3 cycles Convg = 0.2880D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 332 NBasis= 336 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 332 NOA= 42 NOB= 42 NVA= 290 NVB= 290 **** Warning!!: The largest alpha MO coefficient is 0.21065707D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 4 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 12 IRICut= 12 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 12 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 12 vectors were produced by pass 6. 12 vectors were produced by pass 7. 10 vectors were produced by pass 8. 5 vectors were produced by pass 9. 4 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 1.55D-15 Conv= 1.00D-12. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 134.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (A2") (A1') (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (E") (E") (A2') (A1') (E') (E') (E") (E") (E') (E') (A1") (E') (E') (A2") (E') (E') (A2') (A1') (A1') (A1") (A2') (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (E") (E") (A2') (A1') (E') (E') (E') (E') (A1") (E') (E') (E") (E") (A2') (A1') (E') (E') (E') (E') (A2') (E') (E') (A1") (E') (E') (A2') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A1') (A1') (A2") (E") (E") (E') (E') (E') (E') (A2') (E') (E') (A1") (A2") (E") (E") (A2') (E") (E") (A1') (A1') (E') (E') (E") (E") (E') (E') (A1") (A2') (E') (E') (A1') (E") (E") (A2') (E') (E') (E') (E') (A2") (A1') (E') (E') (A2') (A2') (A2") (E') (E') (E") (E") (E') (E') (E') (E') (A1") (A1') (E") (E") (A1") (A2") (E") (E") (E') (E') (E") (E") (A2') (A1') (A2') (E') (E') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (E") (E") (E') (E') (A2") (A1") (E") (E") (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (A1') (E') (E') (E") (E") (A2') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A2') (E') (E') (A1') (A2') (A2") (A1") (E') (E') (E") (E") (A2") (E') (E') (E") (E") (E") (E") (E') (E') (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") (A1") (E") (E") (A1') (A2') (E') (E') (A2') (E') (E') (A2') (E") (E") (A1") (A1') (A1') (E') (E') (A1") (E') (E') (E') (E') (A2") (E") (E") (A2') (E') (E') (A1') (E") (E") (A1") (E') (E') (A2') (E') (E') (E') (E') (A2') (A2') (A1') (A1') (E') (E') (A2') (E') (E') (E') (E') (E') (E') (A2') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17677 -10.17677 -10.17677 -10.17662 -10.17661 Alpha occ. eigenvalues -- -10.17661 -10.16872 -10.16850 -10.16850 -10.16794 Alpha occ. eigenvalues -- -10.16794 -10.16768 -0.89006 -0.84307 -0.84307 Alpha occ. eigenvalues -- -0.72967 -0.68596 -0.68596 -0.62789 -0.62102 Alpha occ. eigenvalues -- -0.62102 -0.54623 -0.54623 -0.51853 -0.47153 Alpha occ. eigenvalues -- -0.45775 -0.45775 -0.43620 -0.37921 -0.37921 Alpha occ. eigenvalues -- -0.37745 -0.36962 -0.36962 -0.36448 -0.35336 Alpha occ. eigenvalues -- -0.35336 -0.33192 -0.31599 -0.29704 -0.29704 Alpha occ. eigenvalues -- -0.22996 -0.22996 Alpha virt. eigenvalues -- -0.00238 -0.00238 0.00762 0.01308 0.01308 Alpha virt. eigenvalues -- 0.03250 0.03250 0.03372 0.04443 0.05376 Alpha virt. eigenvalues -- 0.05376 0.05706 0.06531 0.07328 0.07328 Alpha virt. eigenvalues -- 0.07956 0.07956 0.09269 0.09269 0.09671 Alpha virt. eigenvalues -- 0.10539 0.10539 0.11612 0.13638 0.13638 Alpha virt. eigenvalues -- 0.13700 0.13964 0.15410 0.16384 0.16464 Alpha virt. eigenvalues -- 0.16486 0.16486 0.16601 0.16601 0.18021 Alpha virt. eigenvalues -- 0.18021 0.18178 0.19430 0.19882 0.19882 Alpha virt. eigenvalues -- 0.20020 0.20020 0.21514 0.21514 0.23680 Alpha virt. eigenvalues -- 0.24131 0.24176 0.24176 0.25620 0.25620 Alpha virt. eigenvalues -- 0.25994 0.26150 0.26150 0.26475 0.26475 Alpha virt. eigenvalues -- 0.27102 0.28407 0.28748 0.28748 0.30056 Alpha virt. eigenvalues -- 0.30056 0.31903 0.31905 0.31905 0.31991 Alpha virt. eigenvalues -- 0.32333 0.32333 0.35966 0.40425 0.43650 Alpha virt. eigenvalues -- 0.43650 0.44433 0.44433 0.45555 0.45555 Alpha virt. eigenvalues -- 0.49357 0.51691 0.52154 0.52154 0.54022 Alpha virt. eigenvalues -- 0.55911 0.55915 0.58036 0.58036 0.59353 Alpha virt. eigenvalues -- 0.59353 0.61899 0.61899 0.62505 0.63254 Alpha virt. eigenvalues -- 0.63254 0.64631 0.65763 0.66048 0.66048 Alpha virt. eigenvalues -- 0.66119 0.67580 0.67580 0.68518 0.69907 Alpha virt. eigenvalues -- 0.70284 0.70284 0.70811 0.70811 0.71499 Alpha virt. eigenvalues -- 0.71499 0.73194 0.73566 0.74725 0.74725 Alpha virt. eigenvalues -- 0.74947 0.78104 0.78104 0.78880 0.80215 Alpha virt. eigenvalues -- 0.80215 0.85422 0.85422 0.90387 0.92283 Alpha virt. eigenvalues -- 0.92834 0.92834 0.95946 0.98003 1.00616 Alpha virt. eigenvalues -- 1.01134 1.01134 1.03240 1.03240 1.07632 Alpha virt. eigenvalues -- 1.07632 1.12142 1.12142 1.12906 1.19839 Alpha virt. eigenvalues -- 1.22747 1.22747 1.25909 1.29673 1.31202 Alpha virt. eigenvalues -- 1.31202 1.35460 1.35460 1.36492 1.36492 Alpha virt. eigenvalues -- 1.37707 1.39859 1.41131 1.43251 1.43251 Alpha virt. eigenvalues -- 1.46321 1.46321 1.48984 1.52003 1.52003 Alpha virt. eigenvalues -- 1.52308 1.56601 1.58637 1.58637 1.62158 Alpha virt. eigenvalues -- 1.62158 1.65475 1.65475 1.65938 1.66643 Alpha virt. eigenvalues -- 1.67401 1.67401 1.67998 1.67998 1.70867 Alpha virt. eigenvalues -- 1.71109 1.71109 1.73235 1.77749 1.79707 Alpha virt. eigenvalues -- 1.79707 1.84215 1.84934 1.84934 1.86863 Alpha virt. eigenvalues -- 1.86863 1.87951 1.90662 1.90662 1.94100 Alpha virt. eigenvalues -- 1.94100 1.94450 1.96887 1.97263 1.97263 Alpha virt. eigenvalues -- 2.02483 2.06508 2.06508 2.07211 2.12373 Alpha virt. eigenvalues -- 2.12373 2.15008 2.15008 2.18721 2.18721 Alpha virt. eigenvalues -- 2.21598 2.23032 2.31499 2.31499 2.32422 Alpha virt. eigenvalues -- 2.32971 2.32971 2.34007 2.37197 2.37197 Alpha virt. eigenvalues -- 2.45266 2.46159 2.46869 2.49705 2.50498 Alpha virt. eigenvalues -- 2.50498 2.56702 2.56702 2.59006 2.62465 Alpha virt. eigenvalues -- 2.62465 2.63989 2.63989 2.68743 2.68743 Alpha virt. eigenvalues -- 2.68755 2.68755 2.71199 2.71199 2.72289 Alpha virt. eigenvalues -- 2.72341 2.75102 2.80487 2.80487 2.81395 Alpha virt. eigenvalues -- 2.81395 2.83607 2.91246 2.91246 2.93213 Alpha virt. eigenvalues -- 2.93653 2.96289 2.96289 3.00682 3.03090 Alpha virt. eigenvalues -- 3.03090 3.08913 3.09130 3.09130 3.10092 Alpha virt. eigenvalues -- 3.18194 3.19991 3.20355 3.20355 3.29710 Alpha virt. eigenvalues -- 3.32634 3.32634 3.40453 3.40453 3.57994 Alpha virt. eigenvalues -- 3.60663 3.60663 3.70632 3.75388 3.75388 Alpha virt. eigenvalues -- 3.76283 3.88602 3.88602 3.89730 4.12397 Alpha virt. eigenvalues -- 4.12397 4.16359 4.25708 4.25708 4.46921 Alpha virt. eigenvalues -- 4.46921 4.58187 4.91669 23.42665 23.88833 Alpha virt. eigenvalues -- 23.89628 23.89628 23.91938 23.91945 23.91945 Alpha virt. eigenvalues -- 23.94648 23.94648 24.17365 24.17365 24.28860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.550143 -3.676979 -1.132361 2.281337 -1.132361 0.226193 2 C -3.676979 10.550143 0.226193 -1.132361 2.281337 -1.132361 3 C -1.132361 0.226193 10.550143 -3.676979 -1.132361 2.281337 4 C 2.281337 -1.132361 -3.676979 10.550143 0.226193 -1.132361 5 C -1.132361 2.281337 -1.132361 0.226193 10.550143 -3.676979 6 C 0.226193 -1.132361 2.281337 -1.132361 -3.676979 10.550143 7 C 0.775951 -0.095433 -2.148046 1.318175 -0.527768 -0.537538 8 C 1.318175 -2.148046 -0.095433 0.775951 -0.537538 -0.527768 9 C -2.148046 1.318175 -0.527768 -0.537538 0.775951 -0.095433 10 C -0.095433 0.775951 -0.537538 -0.527768 1.318175 -2.148046 11 C -0.527768 -0.537538 0.775951 -0.095433 -2.148046 1.318175 12 C -0.537538 -0.527768 1.318175 -2.148046 -0.095433 0.775951 13 H 0.034432 -0.032122 0.000029 0.014762 -0.010534 0.022022 14 H 0.034432 -0.032122 0.000029 0.014762 -0.010534 0.022022 15 H -0.032122 0.034432 0.022022 -0.010534 0.014762 0.000029 16 H -0.032122 0.034432 0.022022 -0.010534 0.014762 0.000029 17 H -0.010534 0.022022 0.034432 -0.032122 0.000029 0.014762 18 H -0.010534 0.022022 0.034432 -0.032122 0.000029 0.014762 19 H 0.014762 0.000029 -0.032122 0.034432 0.022022 -0.010534 20 H 0.014762 0.000029 -0.032122 0.034432 0.022022 -0.010534 21 H 0.000029 0.014762 -0.010534 0.022022 0.034432 -0.032122 22 H 0.000029 0.014762 -0.010534 0.022022 0.034432 -0.032122 23 H 0.022022 -0.010534 0.014762 0.000029 -0.032122 0.034432 24 H 0.022022 -0.010534 0.014762 0.000029 -0.032122 0.034432 7 8 9 10 11 12 1 C 0.775951 1.318175 -2.148046 -0.095433 -0.527768 -0.537538 2 C -0.095433 -2.148046 1.318175 0.775951 -0.537538 -0.527768 3 C -2.148046 -0.095433 -0.527768 -0.537538 0.775951 1.318175 4 C 1.318175 0.775951 -0.537538 -0.527768 -0.095433 -2.148046 5 C -0.527768 -0.537538 0.775951 1.318175 -2.148046 -0.095433 6 C -0.537538 -0.527768 -0.095433 -2.148046 1.318175 0.775951 7 C 8.578356 0.027173 0.117662 -0.176178 0.117662 -1.682678 8 C 0.027173 8.578356 -1.682678 0.117662 -0.176178 0.117662 9 C 0.117662 -1.682678 8.578356 0.027173 0.117662 -0.176178 10 C -0.176178 0.117662 0.027173 8.578356 -1.682678 0.117662 11 C 0.117662 -0.176178 0.117662 -1.682678 8.578356 0.027173 12 C -1.682678 0.117662 -0.176178 0.117662 0.027173 8.578356 13 H -0.002405 -0.032444 0.338882 -0.007228 0.001188 0.001107 14 H -0.002405 -0.032444 0.338882 -0.007228 0.001188 0.001107 15 H -0.007228 0.338882 -0.032444 -0.002405 0.001107 0.001188 16 H -0.007228 0.338882 -0.032444 -0.002405 0.001107 0.001188 17 H 0.338882 -0.007228 0.001188 0.001107 -0.002405 -0.032444 18 H 0.338882 -0.007228 0.001188 0.001107 -0.002405 -0.032444 19 H -0.032444 -0.002405 0.001107 0.001188 -0.007228 0.338882 20 H -0.032444 -0.002405 0.001107 0.001188 -0.007228 0.338882 21 H 0.001188 0.001107 -0.002405 -0.032444 0.338882 -0.007228 22 H 0.001188 0.001107 -0.002405 -0.032444 0.338882 -0.007228 23 H 0.001107 0.001188 -0.007228 0.338882 -0.032444 -0.002405 24 H 0.001107 0.001188 -0.007228 0.338882 -0.032444 -0.002405 13 14 15 16 17 18 1 C 0.034432 0.034432 -0.032122 -0.032122 -0.010534 -0.010534 2 C -0.032122 -0.032122 0.034432 0.034432 0.022022 0.022022 3 C 0.000029 0.000029 0.022022 0.022022 0.034432 0.034432 4 C 0.014762 0.014762 -0.010534 -0.010534 -0.032122 -0.032122 5 C -0.010534 -0.010534 0.014762 0.014762 0.000029 0.000029 6 C 0.022022 0.022022 0.000029 0.000029 0.014762 0.014762 7 C -0.002405 -0.002405 -0.007228 -0.007228 0.338882 0.338882 8 C -0.032444 -0.032444 0.338882 0.338882 -0.007228 -0.007228 9 C 0.338882 0.338882 -0.032444 -0.032444 0.001188 0.001188 10 C -0.007228 -0.007228 -0.002405 -0.002405 0.001107 0.001107 11 C 0.001188 0.001188 0.001107 0.001107 -0.002405 -0.002405 12 C 0.001107 0.001107 0.001188 0.001188 -0.032444 -0.032444 13 H 0.542389 -0.032609 -0.002295 0.002784 0.000001 -0.000004 14 H -0.032609 0.542389 0.002784 -0.002295 -0.000004 0.000001 15 H -0.002295 0.002784 0.542389 -0.032609 -0.000173 0.000208 16 H 0.002784 -0.002295 -0.032609 0.542389 0.000208 -0.000173 17 H 0.000001 -0.000004 -0.000173 0.000208 0.542389 -0.032609 18 H -0.000004 0.000001 0.000208 -0.000173 -0.032609 0.542389 19 H 0.000001 -0.000002 0.000001 -0.000004 -0.002295 0.002784 20 H -0.000002 0.000001 -0.000004 0.000001 0.002784 -0.002295 21 H 0.000001 -0.000004 0.000001 -0.000002 -0.000004 0.000001 22 H -0.000004 0.000001 -0.000002 0.000001 0.000001 -0.000004 23 H 0.000208 -0.000173 -0.000004 0.000001 0.000001 -0.000002 24 H -0.000173 0.000208 0.000001 -0.000004 -0.000002 0.000001 19 20 21 22 23 24 1 C 0.014762 0.014762 0.000029 0.000029 0.022022 0.022022 2 C 0.000029 0.000029 0.014762 0.014762 -0.010534 -0.010534 3 C -0.032122 -0.032122 -0.010534 -0.010534 0.014762 0.014762 4 C 0.034432 0.034432 0.022022 0.022022 0.000029 0.000029 5 C 0.022022 0.022022 0.034432 0.034432 -0.032122 -0.032122 6 C -0.010534 -0.010534 -0.032122 -0.032122 0.034432 0.034432 7 C -0.032444 -0.032444 0.001188 0.001188 0.001107 0.001107 8 C -0.002405 -0.002405 0.001107 0.001107 0.001188 0.001188 9 C 0.001107 0.001107 -0.002405 -0.002405 -0.007228 -0.007228 10 C 0.001188 0.001188 -0.032444 -0.032444 0.338882 0.338882 11 C -0.007228 -0.007228 0.338882 0.338882 -0.032444 -0.032444 12 C 0.338882 0.338882 -0.007228 -0.007228 -0.002405 -0.002405 13 H 0.000001 -0.000002 0.000001 -0.000004 0.000208 -0.000173 14 H -0.000002 0.000001 -0.000004 0.000001 -0.000173 0.000208 15 H 0.000001 -0.000004 0.000001 -0.000002 -0.000004 0.000001 16 H -0.000004 0.000001 -0.000002 0.000001 0.000001 -0.000004 17 H -0.002295 0.002784 -0.000004 0.000001 0.000001 -0.000002 18 H 0.002784 -0.002295 0.000001 -0.000004 -0.000002 0.000001 19 H 0.542389 -0.032609 0.000208 -0.000173 0.000001 -0.000004 20 H -0.032609 0.542389 -0.000173 0.000208 -0.000004 0.000001 21 H 0.000208 -0.000173 0.542389 -0.032609 0.002784 -0.002295 22 H -0.000173 0.000208 -0.032609 0.542389 -0.002295 0.002784 23 H 0.000001 -0.000004 0.002784 -0.002295 0.542389 -0.032609 24 H -0.000004 0.000001 -0.002295 0.002784 -0.032609 0.542389 Mulliken atomic charges: 1 1 C 0.041508 2 C 0.041508 3 C 0.041508 4 C 0.041508 5 C 0.041508 6 C 0.041508 7 C -0.365536 8 C -0.365536 9 C -0.365536 10 C -0.365536 11 C -0.365536 12 C -0.365536 13 H 0.162014 14 H 0.162014 15 H 0.162014 16 H 0.162014 17 H 0.162014 18 H 0.162014 19 H 0.162014 20 H 0.162014 21 H 0.162014 22 H 0.162014 23 H 0.162014 24 H 0.162014 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041508 2 C 0.041508 3 C 0.041508 4 C 0.041508 5 C 0.041508 6 C 0.041508 7 C -0.041508 8 C -0.041508 9 C -0.041508 10 C -0.041508 11 C -0.041508 12 C -0.041508 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.021555 2 C -0.021526 3 C -0.021548 4 C -0.021548 5 C -0.021526 6 C -0.021555 7 C 0.111603 8 C 0.111641 9 C 0.111598 10 C 0.111598 11 C 0.111641 12 C 0.111603 13 H -0.045045 14 H -0.045045 15 H -0.045048 16 H -0.045048 17 H -0.045045 18 H -0.045045 19 H -0.045045 20 H -0.045045 21 H -0.045048 22 H -0.045048 23 H -0.045045 24 H -0.045045 Sum of APT charges= -0.00012 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021555 2 C -0.021526 3 C -0.021548 4 C -0.021548 5 C -0.021526 6 C -0.021555 7 C 0.021513 8 C 0.021545 9 C 0.021508 10 C 0.021508 11 C 0.021545 12 C 0.021513 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= -0.00012 Electronic spatial extent (au): = 1971.7623 Charge= 0.0000 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= -67.9012 YY= -67.9012 ZZ= -71.7937 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2975 YY= 1.2975 ZZ= -2.5950 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.9396 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.9396 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1329.7667 YYYY= -1329.7667 ZZZZ= -123.7856 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -443.2556 XXZZ= -229.7969 YYZZ= -229.7969 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.490358380489D+02 E-N=-2.375448957948D+03 KE= 4.623440073388D+02 Symmetry A1 KE= 2.256423309949D+02 Symmetry A2 KE= 8.464930899700D+00 Symmetry B1 KE= 2.181023376167D+02 Symmetry B2 KE= 1.013440782758D+01 Exact polarizability: 157.961 0.000 157.969 0.000 0.000 86.181 Approx polarizability: 233.110 0.000 233.110 0.000 0.000 137.624 Full mass-weighted force constant matrix: Low frequencies --- -8.5021 -0.0266 -0.0266 -0.0053 5.6672 5.6672 Low frequencies --- 116.4086 150.4011 150.4011 Diagonal vibrational polarizability: 2.0272587 2.0273127 15.6895244 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E" E" Frequencies -- 116.4086 150.4010 150.4010 Red. masses -- 3.2545 2.0522 2.0522 Frc consts -- 0.0260 0.0274 0.0274 IR Inten -- 7.6524 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 -0.05 2 6 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 0.04 3 6 0.00 0.00 0.15 0.00 0.00 0.06 0.00 0.00 0.01 4 6 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.02 5 6 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.05 6 6 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 -0.06 7 6 0.00 0.00 -0.11 0.00 0.00 0.14 0.00 0.00 -0.09 8 6 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.17 9 6 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 -0.08 10 6 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 0.00 -0.11 11 6 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 0.17 12 6 0.00 0.00 -0.11 0.00 0.00 -0.16 0.00 0.00 -0.06 13 1 -0.14 0.09 -0.20 -0.03 0.16 -0.26 0.06 0.15 -0.17 14 1 0.14 -0.09 -0.20 0.03 -0.16 -0.26 -0.06 -0.15 -0.17 15 1 -0.14 0.08 -0.20 0.06 0.10 0.09 0.17 0.09 0.30 16 1 0.14 -0.08 -0.20 -0.06 -0.10 0.09 -0.17 -0.09 0.30 17 1 0.00 0.16 -0.20 -0.20 -0.08 0.28 0.02 0.07 -0.14 18 1 0.00 -0.16 -0.20 0.20 0.08 0.28 -0.02 -0.07 -0.14 19 1 0.00 0.16 -0.20 -0.20 0.09 -0.31 0.02 0.05 -0.08 20 1 0.00 -0.16 -0.20 0.20 -0.09 -0.31 -0.02 -0.05 -0.08 21 1 -0.14 -0.08 -0.20 -0.02 0.08 -0.02 0.18 -0.11 0.31 22 1 0.14 0.08 -0.20 0.02 -0.08 -0.02 -0.18 0.11 0.31 23 1 0.14 0.09 -0.20 -0.04 -0.12 0.22 -0.05 0.18 -0.23 24 1 -0.14 -0.09 -0.20 0.04 0.12 0.22 0.05 -0.18 -0.23 4 5 6 A1" E" E" Frequencies -- 188.1523 291.6304 291.6304 Red. masses -- 1.6887 3.0422 3.0422 Frc consts -- 0.0352 0.1524 0.1524 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 -0.20 2 6 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 -0.03 3 6 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.21 4 6 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.22 5 6 0.00 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 -0.19 7 6 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 -0.05 8 6 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 0.00 9 6 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.06 10 6 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 0.05 11 6 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.00 -0.01 12 6 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 -0.05 13 1 0.00 -0.17 0.22 -0.11 0.04 -0.07 0.16 -0.20 0.23 14 1 0.00 0.17 0.22 0.11 -0.04 -0.07 -0.16 0.20 0.23 15 1 -0.15 -0.08 -0.22 -0.27 0.07 -0.23 -0.03 -0.06 -0.03 16 1 0.15 0.08 -0.22 0.27 -0.07 -0.23 0.03 0.06 -0.03 17 1 -0.15 -0.09 0.22 0.09 0.15 -0.16 0.03 0.22 -0.17 18 1 0.15 0.09 0.22 -0.09 -0.15 -0.16 -0.03 -0.22 -0.17 19 1 -0.15 0.09 -0.22 0.09 -0.13 0.15 -0.03 0.23 -0.18 20 1 0.15 -0.09 -0.22 -0.09 0.13 0.15 0.03 -0.23 -0.18 21 1 0.15 -0.08 0.22 0.26 0.07 0.23 -0.05 0.05 -0.06 22 1 -0.15 0.08 0.22 -0.26 -0.07 0.23 0.05 -0.05 -0.06 23 1 0.00 0.17 -0.22 -0.13 -0.05 0.09 -0.15 -0.20 0.22 24 1 0.00 -0.17 -0.22 0.13 0.05 0.09 0.15 0.20 0.22 7 8 9 E' E' E' Frequencies -- 297.1327 297.1327 512.4966 Red. masses -- 3.4415 3.4415 6.0519 Frc consts -- 0.1790 0.1790 0.9365 IR Inten -- 2.1994 2.1993 2.3409 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.00 0.01 0.09 0.00 0.04 0.20 0.00 2 6 0.03 -0.03 0.00 0.11 0.04 0.00 0.23 0.07 0.00 3 6 0.05 -0.01 0.00 0.08 0.08 0.00 0.03 -0.10 0.00 4 6 0.07 -0.08 0.00 0.06 0.00 0.00 -0.01 -0.11 0.00 5 6 0.10 -0.05 0.00 0.04 0.03 0.00 -0.23 0.06 0.00 6 6 0.01 -0.09 0.00 0.05 0.06 0.00 -0.04 0.19 0.00 7 6 -0.13 0.03 0.00 -0.14 0.15 0.00 0.00 -0.20 0.00 8 6 0.05 0.03 0.00 0.03 -0.23 0.00 0.25 -0.01 0.00 9 6 0.13 0.00 0.00 -0.18 -0.11 0.00 0.03 0.11 0.00 10 6 -0.19 0.11 0.00 0.11 0.01 0.00 -0.04 0.10 0.00 11 6 0.03 0.23 0.00 0.06 -0.01 0.00 -0.26 -0.02 0.00 12 6 -0.13 -0.14 0.00 -0.14 -0.05 0.00 0.01 -0.21 0.00 13 1 0.17 0.01 0.00 -0.29 -0.14 0.00 -0.03 0.09 0.00 14 1 0.17 0.01 0.00 -0.29 -0.14 0.00 -0.03 0.09 0.00 15 1 0.05 0.06 0.00 0.07 -0.35 0.00 0.27 -0.09 0.00 16 1 0.05 0.06 0.00 0.07 -0.35 0.00 0.27 -0.09 0.00 17 1 -0.18 0.09 0.00 -0.21 0.21 0.00 0.01 -0.21 0.00 18 1 -0.18 0.09 0.00 -0.21 0.21 0.00 0.01 -0.21 0.00 19 1 -0.19 -0.20 0.00 -0.20 -0.11 0.00 0.00 -0.23 0.00 20 1 -0.19 -0.20 0.00 -0.20 -0.11 0.00 0.00 -0.23 0.00 21 1 0.06 0.35 0.00 0.05 -0.03 0.00 -0.27 -0.09 0.00 22 1 0.06 0.35 0.00 0.05 -0.03 0.00 -0.27 -0.09 0.00 23 1 -0.30 0.14 0.00 0.14 0.01 0.00 0.01 0.08 0.00 24 1 -0.30 0.14 0.00 0.14 0.01 0.00 0.01 0.08 0.00 10 11 12 E' E" E" Frequencies -- 512.4966 522.0414 522.0414 Red. masses -- 6.0519 3.0975 3.0975 Frc consts -- 0.9365 0.4974 0.4974 IR Inten -- 2.3415 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.20 2 6 0.03 0.11 0.00 0.00 0.00 0.25 0.00 0.00 -0.02 3 6 0.21 0.14 0.00 0.00 0.00 -0.10 0.00 0.00 0.23 4 6 0.21 -0.13 0.00 0.00 0.00 -0.14 0.00 0.00 -0.21 5 6 0.05 -0.12 0.00 0.00 0.00 0.25 0.00 0.00 -0.03 6 6 -0.09 -0.16 0.00 0.00 0.00 -0.11 0.00 0.00 0.22 7 6 0.13 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 8 6 -0.07 0.11 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 9 6 -0.19 0.18 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 10 6 -0.18 -0.19 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 11 6 -0.05 -0.11 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 6 0.13 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 13 1 -0.23 0.16 0.00 0.17 -0.13 0.11 0.16 -0.18 0.13 14 1 -0.23 0.16 0.00 -0.17 0.13 0.11 -0.16 0.18 0.13 15 1 -0.07 0.08 0.00 -0.31 0.09 -0.17 0.01 0.03 0.01 16 1 -0.07 0.08 0.00 0.31 -0.09 -0.17 -0.01 -0.03 0.01 17 1 0.07 0.21 0.00 -0.05 -0.10 0.06 0.06 0.30 -0.16 18 1 0.07 0.21 0.00 0.05 0.10 0.06 -0.06 -0.30 -0.16 19 1 0.07 -0.19 0.00 0.06 -0.15 0.09 0.05 -0.28 0.14 20 1 0.07 -0.19 0.00 -0.06 0.15 0.09 -0.05 0.28 0.14 21 1 -0.04 -0.07 0.00 -0.31 -0.08 -0.17 0.05 0.05 0.03 22 1 -0.04 -0.07 0.00 0.31 0.08 -0.17 -0.05 -0.05 0.03 23 1 -0.23 -0.17 0.00 -0.14 -0.09 0.08 0.19 0.21 -0.15 24 1 -0.23 -0.17 0.00 0.14 0.09 0.08 -0.19 -0.21 -0.15 13 14 15 A1' A2' A1" Frequencies -- 559.1860 620.6667 699.5006 Red. masses -- 4.5337 3.9940 3.2823 Frc consts -- 0.8353 0.9065 0.9463 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.00 -0.08 -0.14 0.00 0.00 0.00 0.18 2 6 0.09 -0.02 0.00 -0.08 -0.14 0.00 0.00 0.00 -0.18 3 6 0.03 0.08 0.00 0.16 0.00 0.00 0.00 0.00 0.18 4 6 -0.03 0.08 0.00 0.16 0.00 0.00 0.00 0.00 -0.18 5 6 -0.09 -0.02 0.00 -0.08 0.14 0.00 0.00 0.00 0.18 6 6 -0.06 -0.07 0.00 -0.08 0.14 0.00 0.00 0.00 -0.18 7 6 -0.02 0.21 0.00 0.00 0.14 0.00 0.00 0.00 0.05 8 6 0.18 -0.12 0.00 -0.12 0.07 0.00 0.00 0.00 -0.05 9 6 0.19 -0.09 0.00 0.12 -0.07 0.00 0.00 0.00 0.05 10 6 -0.19 -0.09 0.00 0.12 0.07 0.00 0.00 0.00 -0.05 11 6 -0.18 -0.12 0.00 -0.12 -0.07 0.00 0.00 0.00 0.05 12 6 0.02 0.21 0.00 0.00 -0.14 0.00 0.00 0.00 -0.05 13 1 0.22 -0.09 0.00 0.24 -0.04 0.00 -0.21 0.13 -0.08 14 1 0.22 -0.09 0.00 0.24 -0.04 0.00 0.21 -0.13 -0.08 15 1 0.19 -0.15 0.00 -0.15 0.19 0.00 0.21 -0.12 0.08 16 1 0.19 -0.15 0.00 -0.15 0.19 0.00 -0.21 0.12 0.08 17 1 -0.03 0.24 0.00 -0.09 0.23 0.00 0.00 0.24 -0.08 18 1 -0.03 0.24 0.00 -0.09 0.23 0.00 0.00 -0.24 -0.08 19 1 0.03 0.24 0.00 -0.09 -0.23 0.00 0.00 -0.24 0.08 20 1 0.03 0.24 0.00 -0.09 -0.23 0.00 0.00 0.24 0.08 21 1 -0.19 -0.15 0.00 -0.15 -0.19 0.00 -0.21 -0.12 -0.08 22 1 -0.19 -0.15 0.00 -0.15 -0.19 0.00 0.21 0.12 -0.08 23 1 -0.22 -0.09 0.00 0.24 0.04 0.00 -0.21 -0.13 0.08 24 1 -0.22 -0.09 0.00 0.24 0.04 0.00 0.21 0.13 0.08 16 17 18 A2" E" E" Frequencies -- 763.6985 786.2554 786.2554 Red. masses -- 1.1368 1.1763 1.1763 Frc consts -- 0.3906 0.4284 0.4284 IR Inten -- 2.5241 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.02 3 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.04 4 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.04 5 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.04 6 6 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.02 7 6 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.06 8 6 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.01 9 6 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.02 10 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.04 11 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.04 12 6 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.05 13 1 0.04 0.25 -0.13 0.10 0.33 -0.17 0.00 0.11 -0.06 14 1 -0.04 -0.25 -0.13 -0.10 -0.33 -0.17 0.00 -0.11 -0.06 15 1 -0.20 -0.16 -0.13 -0.25 -0.24 -0.17 -0.05 -0.08 -0.04 16 1 0.20 0.16 -0.13 0.25 0.24 -0.17 0.05 0.08 -0.04 17 1 0.24 0.10 -0.13 -0.08 0.00 0.03 -0.34 -0.10 0.17 18 1 -0.24 -0.10 -0.13 0.08 0.00 0.03 0.34 0.10 0.17 19 1 -0.24 0.10 -0.13 0.09 -0.05 0.05 0.34 -0.08 0.17 20 1 0.24 -0.10 -0.13 -0.09 0.05 0.05 -0.34 0.08 0.17 21 1 -0.20 0.16 -0.13 0.20 -0.17 0.13 -0.16 0.19 -0.12 22 1 0.20 -0.16 -0.13 -0.20 0.17 0.13 0.16 -0.19 -0.12 23 1 -0.04 0.25 -0.13 0.08 -0.24 0.12 -0.05 0.26 -0.13 24 1 0.04 -0.25 -0.13 -0.08 0.24 0.12 0.05 -0.26 -0.13 19 20 21 A2' E' E' Frequencies -- 853.7639 876.6929 876.6929 Red. masses -- 7.1289 2.9873 2.9873 Frc consts -- 3.0616 1.3528 1.3528 IR Inten -- 0.0000 0.3694 0.3691 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.00 0.01 0.02 0.00 0.07 -0.02 0.00 2 6 -0.05 0.21 0.00 -0.03 0.05 0.00 0.04 -0.02 0.00 3 6 -0.16 0.15 0.00 -0.01 0.06 0.00 0.03 -0.03 0.00 4 6 -0.16 -0.15 0.00 0.02 0.07 0.00 0.03 0.02 0.00 5 6 -0.05 -0.21 0.00 0.04 0.06 0.00 0.04 0.01 0.00 6 6 0.21 -0.07 0.00 0.01 0.02 0.00 0.07 0.01 0.00 7 6 0.14 0.16 0.00 0.22 -0.04 0.00 -0.06 -0.03 0.00 8 6 -0.21 -0.04 0.00 -0.07 -0.09 0.00 0.06 0.20 0.00 9 6 0.06 -0.20 0.00 0.07 0.03 0.00 -0.13 -0.18 0.00 10 6 0.06 0.20 0.00 -0.10 0.07 0.00 -0.11 0.16 0.00 11 6 -0.21 0.04 0.00 0.08 -0.13 0.00 0.04 -0.17 0.00 12 6 0.14 -0.16 0.00 -0.23 -0.03 0.00 0.00 0.04 0.00 13 1 0.06 -0.18 -0.01 0.13 0.05 0.00 -0.27 -0.21 -0.01 14 1 0.06 -0.18 0.01 0.13 0.05 0.00 -0.27 -0.21 0.01 15 1 -0.19 -0.04 0.01 -0.05 -0.15 0.01 0.01 0.34 -0.01 16 1 -0.19 -0.04 -0.01 -0.05 -0.15 -0.01 0.01 0.34 0.01 17 1 0.13 0.14 0.01 0.33 -0.16 0.01 -0.07 -0.01 0.00 18 1 0.13 0.14 -0.01 0.33 -0.16 -0.01 -0.07 -0.01 0.00 19 1 0.13 -0.14 -0.01 -0.33 -0.15 0.01 0.02 0.05 0.00 20 1 0.13 -0.14 0.01 -0.33 -0.15 -0.01 0.02 0.05 0.00 21 1 -0.19 0.04 0.01 0.05 -0.23 -0.01 0.00 -0.29 -0.01 22 1 -0.19 0.04 -0.01 0.05 -0.23 0.01 0.00 -0.29 0.01 23 1 0.06 0.18 0.01 -0.20 0.10 0.00 -0.23 0.19 0.01 24 1 0.06 0.18 -0.01 -0.20 0.10 0.00 -0.23 0.19 -0.01 22 23 24 A1' E' E' Frequencies -- 896.9533 941.8210 941.8210 Red. masses -- 3.1471 5.0142 5.0142 Frc consts -- 1.4917 2.6205 2.6205 IR Inten -- 0.0000 0.1453 0.1462 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.08 -0.10 0.00 0.02 0.14 0.00 2 6 0.02 -0.01 0.00 -0.11 -0.09 0.00 0.05 0.13 0.00 3 6 0.00 0.02 0.00 -0.18 -0.04 0.00 -0.04 0.04 0.00 4 6 0.00 0.02 0.00 -0.18 0.01 0.00 -0.05 0.06 0.00 5 6 -0.02 -0.01 0.00 -0.07 0.02 0.00 -0.10 0.15 0.00 6 6 -0.02 -0.01 0.00 -0.06 0.02 0.00 -0.06 0.17 0.00 7 6 0.18 0.02 0.00 0.15 0.24 0.00 -0.06 -0.04 0.00 8 6 0.11 0.14 0.00 0.27 0.02 0.00 -0.10 0.02 0.00 9 6 -0.07 -0.17 0.00 -0.06 0.07 0.00 0.12 -0.25 0.00 10 6 0.07 -0.17 0.00 0.00 0.06 0.00 -0.13 -0.25 0.00 11 6 -0.11 0.14 0.00 0.19 -0.03 0.00 0.21 0.01 0.00 12 6 -0.18 0.02 0.00 0.10 -0.19 0.00 0.12 -0.14 0.00 13 1 -0.17 -0.19 0.00 -0.16 0.01 0.02 0.18 -0.22 -0.01 14 1 -0.17 -0.19 0.00 -0.16 0.01 -0.02 0.18 -0.22 0.01 15 1 0.08 0.25 0.00 0.27 -0.04 -0.01 -0.10 0.14 0.02 16 1 0.08 0.25 0.00 0.27 -0.04 0.01 -0.10 0.14 -0.02 17 1 0.25 -0.05 0.00 0.05 0.30 0.02 -0.11 0.00 0.01 18 1 0.25 -0.05 0.00 0.05 0.30 -0.02 -0.11 0.00 -0.01 19 1 -0.25 -0.05 0.00 -0.01 -0.27 -0.02 0.12 -0.14 0.00 20 1 -0.25 -0.05 0.00 -0.01 -0.27 0.02 0.12 -0.14 0.00 21 1 -0.08 0.25 0.00 0.19 -0.03 0.00 0.22 0.14 -0.02 22 1 -0.08 0.25 0.00 0.19 -0.03 0.00 0.22 0.14 0.02 23 1 0.17 -0.19 0.00 -0.06 0.09 -0.01 -0.23 -0.20 -0.02 24 1 0.17 -0.19 0.00 -0.06 0.09 0.01 -0.23 -0.20 0.02 25 26 27 E" E" A1" Frequencies -- 1035.9954 1035.9954 1039.8651 Red. masses -- 1.9570 1.9570 2.1267 Frc consts -- 1.2375 1.2375 1.3549 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.09 2 6 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 0.09 3 6 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 -0.09 4 6 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.09 5 6 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.09 6 6 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 0.09 7 6 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.10 8 6 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 -0.10 9 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 0.10 10 6 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 -0.10 11 6 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 0.10 12 6 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.10 13 1 0.15 -0.22 0.08 -0.21 0.17 -0.07 -0.16 0.20 -0.08 14 1 -0.15 0.22 0.08 0.21 -0.17 -0.07 0.16 -0.20 -0.08 15 1 -0.29 0.10 -0.08 0.21 0.00 0.07 0.26 -0.04 0.08 16 1 0.29 -0.10 -0.08 -0.21 0.00 0.07 -0.26 0.04 0.08 17 1 0.09 0.35 -0.10 0.08 0.07 -0.04 0.10 0.24 -0.08 18 1 -0.09 -0.35 -0.10 -0.08 -0.07 -0.04 -0.10 -0.24 -0.08 19 1 0.12 -0.31 0.10 0.00 -0.17 0.04 0.10 -0.24 0.08 20 1 -0.12 0.31 0.10 0.00 0.17 0.04 -0.10 0.24 0.08 21 1 0.08 0.08 0.02 0.35 0.06 0.11 -0.26 -0.04 -0.08 22 1 -0.08 -0.08 0.02 -0.35 -0.06 0.11 0.26 0.04 -0.08 23 1 -0.03 0.06 -0.02 0.25 0.27 -0.11 -0.16 -0.20 0.08 24 1 0.03 -0.06 -0.02 -0.25 -0.27 -0.11 0.16 0.20 0.08 28 29 30 A2" E' E' Frequencies -- 1075.3980 1094.5980 1094.5980 Red. masses -- 1.1121 4.3137 4.3137 Frc consts -- 0.7577 3.0452 3.0452 IR Inten -- 0.3856 1.6090 1.6094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.23 -0.07 0.00 0.07 -0.10 0.00 2 6 0.00 0.00 0.03 0.09 -0.13 0.00 -0.19 0.09 0.00 3 6 0.00 0.00 0.03 -0.02 -0.21 0.00 -0.07 0.14 0.00 4 6 0.00 0.00 0.03 -0.05 0.11 0.00 0.05 0.23 0.00 5 6 0.00 0.00 0.03 -0.02 0.07 0.00 0.21 0.14 0.00 6 6 0.00 0.00 0.03 0.23 0.11 0.00 0.05 -0.05 0.00 7 6 0.00 0.00 -0.03 0.06 0.08 0.00 -0.08 -0.12 0.00 8 6 0.00 0.00 -0.03 -0.14 -0.01 0.00 0.09 0.01 0.00 9 6 0.00 0.00 -0.03 -0.07 0.16 0.00 0.00 0.01 0.00 10 6 0.00 0.00 -0.03 -0.06 -0.14 0.00 -0.03 -0.07 0.00 11 6 0.00 0.00 -0.03 -0.08 0.01 0.00 -0.15 0.02 0.00 12 6 0.00 0.00 -0.03 0.01 -0.01 0.00 0.10 -0.14 0.00 13 1 0.29 0.01 0.02 -0.22 0.15 -0.02 -0.20 -0.06 0.01 14 1 -0.29 -0.01 0.02 -0.22 0.15 0.02 -0.20 -0.06 -0.01 15 1 0.14 -0.25 0.02 -0.18 0.00 -0.02 0.16 -0.24 0.00 16 1 -0.14 0.25 0.02 -0.18 0.00 0.02 0.16 -0.24 0.00 17 1 0.15 -0.24 0.02 -0.12 0.26 0.00 -0.09 -0.16 0.02 18 1 -0.15 0.24 0.02 -0.12 0.26 0.00 -0.09 -0.16 -0.02 19 1 -0.15 -0.24 0.02 -0.15 -0.15 -0.01 0.02 -0.27 0.02 20 1 0.15 0.24 0.02 -0.15 -0.15 0.01 0.02 -0.27 -0.02 21 1 0.14 0.25 0.02 -0.08 0.12 -0.02 -0.23 -0.20 -0.01 22 1 -0.14 -0.25 0.02 -0.08 0.12 0.02 -0.23 -0.20 0.01 23 1 -0.29 0.01 0.02 -0.29 -0.10 0.01 0.07 -0.13 0.02 24 1 0.29 -0.01 0.02 -0.29 -0.10 -0.01 0.07 -0.13 -0.02 31 32 33 E" E" A1' Frequencies -- 1095.1997 1095.1997 1177.3517 Red. masses -- 1.1825 1.1825 4.1815 Frc consts -- 0.8357 0.8357 3.4150 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.04 -0.05 -0.19 0.00 2 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.14 0.14 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 -0.01 0.19 0.05 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.19 0.05 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.05 -0.14 0.14 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.05 0.05 -0.19 0.00 7 6 0.00 0.00 0.05 0.00 0.00 0.01 0.06 -0.08 0.00 8 6 0.00 0.00 -0.05 0.00 0.00 0.02 -0.04 0.09 0.00 9 6 0.00 0.00 -0.03 0.00 0.00 0.04 -0.09 -0.01 0.00 10 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.09 -0.01 0.00 11 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.04 0.09 0.00 12 6 0.00 0.00 0.04 0.00 0.00 0.03 -0.06 -0.08 0.00 13 1 0.32 0.01 0.02 -0.25 0.03 -0.03 0.24 0.06 0.01 14 1 -0.32 -0.01 0.02 0.25 -0.03 -0.03 0.24 0.06 -0.01 15 1 0.18 -0.27 0.03 -0.11 0.22 -0.01 0.06 -0.24 0.01 16 1 -0.18 0.27 0.03 0.11 -0.22 -0.01 0.06 -0.24 -0.01 17 1 -0.17 0.33 -0.03 -0.10 0.12 0.00 -0.17 0.17 -0.01 18 1 0.17 -0.33 -0.03 0.10 -0.12 0.00 -0.17 0.17 0.01 19 1 0.19 0.32 -0.03 0.05 0.15 -0.02 0.17 0.17 -0.01 20 1 -0.19 -0.32 -0.03 -0.05 -0.15 -0.02 0.17 0.17 0.01 21 1 0.06 0.03 0.01 0.20 0.34 0.03 -0.06 -0.24 -0.01 22 1 -0.06 -0.03 0.01 -0.20 -0.34 0.03 -0.06 -0.24 0.01 23 1 -0.05 0.03 0.00 -0.40 -0.01 0.03 -0.24 0.06 0.01 24 1 0.05 -0.03 0.00 0.40 0.01 0.03 -0.24 0.06 -0.01 34 35 36 A2' E" E" Frequencies -- 1180.2052 1182.1012 1182.1012 Red. masses -- 2.3339 1.1268 1.1268 Frc consts -- 1.9153 0.9277 0.9277 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 6 0.13 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 3 6 -0.06 -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 4 6 -0.06 0.12 0.00 0.00 0.00 0.02 0.00 0.00 0.01 5 6 0.13 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 6 6 -0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 7 6 0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.05 8 6 -0.02 -0.04 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 9 6 -0.03 -0.04 0.00 0.00 0.00 0.06 0.00 0.00 0.00 10 6 -0.03 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.05 11 6 -0.02 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.05 12 6 0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.05 13 1 0.27 0.04 0.00 0.36 0.20 -0.01 0.00 -0.01 0.00 14 1 0.27 0.04 0.00 -0.36 -0.20 -0.01 0.00 0.01 0.00 15 1 -0.10 0.25 0.00 -0.01 0.40 0.01 0.01 -0.03 0.00 16 1 -0.10 0.25 0.00 0.01 -0.40 0.01 -0.01 0.03 0.00 17 1 -0.17 0.21 0.00 -0.19 0.10 0.01 -0.29 0.18 0.01 18 1 -0.17 0.21 0.00 0.19 -0.10 0.01 0.29 -0.18 0.01 19 1 -0.17 -0.21 0.00 -0.19 -0.12 -0.01 -0.29 -0.17 -0.01 20 1 -0.17 -0.21 0.00 0.19 0.12 -0.01 0.29 0.17 -0.01 21 1 -0.10 -0.25 0.00 -0.01 -0.19 0.00 0.00 0.36 -0.01 22 1 -0.10 -0.25 0.00 0.01 0.19 0.00 0.00 -0.36 -0.01 23 1 0.27 -0.04 0.00 -0.15 0.09 -0.01 0.32 -0.17 0.01 24 1 0.27 -0.04 0.00 0.15 -0.09 -0.01 -0.32 0.17 0.01 37 38 39 A1" E' E' Frequencies -- 1182.3582 1207.1782 1207.1782 Red. masses -- 1.1439 1.4631 1.4631 Frc consts -- 0.9422 1.2563 1.2563 IR Inten -- 0.0000 0.9229 0.9229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.03 0.00 -0.01 0.02 0.00 2 6 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.02 -0.03 -0.03 0.00 -0.02 -0.01 0.00 4 6 0.00 0.00 -0.02 0.02 -0.01 0.00 0.02 -0.03 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.04 0.01 0.00 6 6 0.00 0.00 -0.02 0.01 0.02 0.00 -0.01 -0.04 0.00 7 6 0.00 0.00 0.04 -0.06 0.05 0.00 -0.06 0.05 0.00 8 6 0.00 0.00 -0.04 -0.02 0.10 0.00 0.01 -0.04 0.00 9 6 0.00 0.00 0.04 -0.10 -0.04 0.00 0.03 0.01 0.00 10 6 0.00 0.00 -0.04 -0.02 0.00 0.00 0.10 -0.04 0.00 11 6 0.00 0.00 0.04 0.00 -0.02 0.00 0.02 0.11 0.00 12 6 0.00 0.00 -0.04 0.07 0.05 0.00 0.05 0.05 0.00 13 1 0.25 0.14 -0.01 0.37 0.09 -0.01 -0.10 -0.03 0.00 14 1 -0.25 -0.14 -0.01 0.37 0.09 0.01 -0.10 -0.03 0.00 15 1 0.00 0.29 0.01 0.10 -0.35 -0.01 -0.04 0.15 0.00 16 1 0.00 -0.29 0.01 0.10 -0.35 0.01 -0.04 0.15 0.00 17 1 0.25 -0.15 -0.01 0.20 -0.20 0.00 0.20 -0.20 -0.01 18 1 -0.25 0.15 -0.01 0.20 -0.20 0.00 0.20 -0.20 0.01 19 1 0.25 0.15 0.01 -0.22 -0.23 -0.01 -0.17 -0.17 0.00 20 1 -0.25 -0.15 0.01 -0.22 -0.23 0.01 -0.17 -0.17 0.00 21 1 0.00 0.29 -0.01 0.03 0.10 0.00 -0.11 -0.37 0.01 22 1 0.00 -0.29 -0.01 0.03 0.10 0.00 -0.11 -0.37 -0.01 23 1 0.25 -0.14 0.01 0.05 -0.01 0.00 -0.38 0.10 -0.01 24 1 -0.25 0.14 0.01 0.05 -0.01 0.00 -0.38 0.10 0.01 40 41 42 A1' E' E' Frequencies -- 1234.7524 1244.9939 1244.9939 Red. masses -- 1.7053 1.5405 1.5405 Frc consts -- 1.5318 1.4068 1.4068 IR Inten -- 0.0000 14.9908 14.9949 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.00 -0.01 -0.01 0.00 0.04 -0.03 0.00 2 6 -0.06 -0.05 0.00 -0.01 -0.01 0.00 0.04 -0.02 0.00 3 6 -0.08 -0.03 0.00 0.00 0.04 0.00 -0.02 -0.02 0.00 4 6 0.08 -0.03 0.00 -0.01 0.04 0.00 -0.01 -0.02 0.00 5 6 0.06 -0.05 0.00 0.04 0.01 0.00 0.02 0.02 0.00 6 6 -0.01 0.08 0.00 0.04 0.02 0.00 0.01 0.03 0.00 7 6 0.06 -0.02 0.00 -0.03 0.03 0.00 -0.05 0.10 0.00 8 6 0.02 0.06 0.00 0.06 -0.10 0.00 -0.02 0.00 0.00 9 6 -0.04 -0.04 0.00 -0.11 0.00 0.00 -0.02 0.02 0.00 10 6 0.04 -0.04 0.00 0.04 -0.01 0.00 -0.11 -0.01 0.00 11 6 -0.02 0.06 0.00 -0.05 -0.06 0.00 0.04 0.08 0.00 12 6 -0.06 -0.02 0.00 -0.02 -0.07 0.00 -0.05 -0.08 0.00 13 1 0.27 0.06 -0.01 0.38 0.12 0.01 -0.01 0.03 0.00 14 1 0.27 0.06 0.01 0.38 0.12 -0.01 -0.01 0.03 0.00 15 1 0.09 -0.26 -0.01 -0.08 0.39 -0.01 -0.03 0.00 0.00 16 1 0.09 -0.26 0.01 -0.08 0.39 0.01 -0.03 0.00 0.00 17 1 -0.19 0.21 0.01 0.13 -0.15 0.01 0.27 -0.22 0.00 18 1 -0.19 0.21 -0.01 0.13 -0.15 -0.01 0.27 -0.22 0.00 19 1 0.19 0.21 0.01 0.16 0.11 0.00 0.25 0.24 -0.01 20 1 0.19 0.21 -0.01 0.16 0.11 0.00 0.25 0.24 0.01 21 1 -0.09 -0.26 0.01 0.02 0.20 0.00 -0.08 -0.33 -0.01 22 1 -0.09 -0.26 -0.01 0.02 0.20 0.00 -0.08 -0.33 0.01 23 1 -0.27 0.06 -0.01 -0.20 0.04 0.01 0.32 -0.12 0.00 24 1 -0.27 0.06 0.01 -0.20 0.04 -0.01 0.32 -0.12 0.00 43 44 45 A2' E' E' Frequencies -- 1279.8914 1407.9061 1407.9061 Red. masses -- 2.5655 7.4834 7.4834 Frc consts -- 2.4761 8.7397 8.7397 IR Inten -- 0.0000 15.3827 15.3830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.00 -0.19 -0.10 0.00 0.02 0.38 0.00 2 6 0.10 -0.03 0.00 0.13 -0.11 0.00 -0.29 -0.27 0.00 3 6 -0.03 -0.10 0.00 0.20 0.20 0.00 0.33 -0.01 0.00 4 6 -0.03 0.10 0.00 -0.35 0.01 0.00 -0.16 0.20 0.00 5 6 0.10 0.03 0.00 0.27 -0.28 0.00 -0.16 -0.08 0.00 6 6 -0.08 -0.07 0.00 0.00 0.36 0.00 0.19 -0.14 0.00 7 6 -0.04 0.10 0.00 -0.02 -0.07 0.00 -0.07 0.00 0.00 8 6 -0.07 0.09 0.00 -0.03 0.05 0.00 0.07 0.04 0.00 9 6 0.11 -0.02 0.00 0.05 0.03 0.00 0.02 -0.07 0.00 10 6 0.11 0.02 0.00 -0.03 -0.07 0.00 -0.05 0.04 0.00 11 6 -0.07 -0.09 0.00 -0.07 0.04 0.00 0.04 0.04 0.00 12 6 -0.04 -0.10 0.00 0.07 -0.01 0.00 0.01 -0.06 0.00 13 1 -0.25 -0.10 -0.01 -0.10 -0.07 0.04 0.14 0.14 -0.12 14 1 -0.25 -0.10 0.01 -0.10 -0.07 -0.04 0.14 0.14 0.12 15 1 0.04 -0.26 0.01 0.01 -0.04 0.01 -0.05 -0.22 -0.12 16 1 0.04 -0.26 -0.01 0.01 -0.04 -0.01 -0.05 -0.22 0.12 17 1 0.21 -0.17 0.01 0.11 -0.01 -0.08 0.19 -0.07 -0.09 18 1 0.21 -0.17 -0.01 0.11 -0.01 0.08 0.19 -0.07 0.09 19 1 0.21 0.17 -0.01 -0.20 -0.07 -0.10 -0.09 -0.01 -0.07 20 1 0.21 0.17 0.01 -0.20 -0.07 0.10 -0.09 -0.01 0.07 21 1 0.04 0.26 0.01 0.05 -0.23 0.12 -0.02 -0.02 -0.03 22 1 0.04 0.26 -0.01 0.05 -0.23 -0.12 -0.02 -0.02 0.03 23 1 -0.25 0.10 0.01 -0.12 0.13 -0.11 0.12 -0.09 0.05 24 1 -0.25 0.10 -0.01 -0.12 0.13 0.11 0.12 -0.09 -0.05 46 47 48 A1' E' E' Frequencies -- 1445.4485 1465.0784 1465.0784 Red. masses -- 3.8326 1.0869 1.0869 Frc consts -- 4.7179 1.3746 1.3746 IR Inten -- 0.0000 2.6476 2.6484 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.13 -0.16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.07 0.19 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.07 0.19 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 6 -0.13 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.20 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 0.01 -0.04 0.00 -0.03 -0.03 0.00 -0.01 -0.01 0.00 8 6 -0.03 0.03 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 9 6 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 10 6 0.04 0.01 0.00 0.00 0.01 0.00 0.01 0.05 0.00 11 6 0.03 0.03 0.00 -0.01 0.00 0.00 -0.05 0.01 0.00 12 6 -0.01 -0.04 0.00 -0.03 0.03 0.00 -0.01 0.01 0.00 13 1 -0.06 0.20 -0.13 -0.06 0.24 -0.19 0.05 -0.20 0.16 14 1 -0.06 0.20 0.13 -0.06 0.24 0.19 0.05 -0.20 -0.16 15 1 -0.21 -0.05 -0.13 0.23 0.06 0.18 -0.21 -0.06 -0.17 16 1 -0.21 -0.05 0.13 0.23 0.06 -0.18 -0.21 -0.06 0.17 17 1 -0.14 -0.16 0.13 0.21 0.21 -0.23 0.08 0.08 -0.09 18 1 -0.14 -0.16 -0.13 0.21 0.21 0.23 0.08 0.08 0.09 19 1 0.14 -0.16 0.13 0.22 -0.22 0.24 0.07 -0.07 0.07 20 1 0.14 -0.16 -0.13 0.22 -0.22 -0.24 0.07 -0.07 -0.07 21 1 0.21 -0.05 0.13 0.05 -0.01 0.04 0.31 -0.08 0.24 22 1 0.21 -0.05 -0.13 0.05 -0.01 -0.04 0.31 -0.08 -0.24 23 1 0.06 0.20 -0.13 -0.02 -0.07 0.06 -0.08 -0.30 0.24 24 1 0.06 0.20 0.13 -0.02 -0.07 -0.06 -0.08 -0.30 -0.24 49 50 51 A2' E' E' Frequencies -- 1465.3453 1484.9253 1484.9253 Red. masses -- 1.0839 1.1440 1.1440 Frc consts -- 1.3712 1.4862 1.4862 IR Inten -- 0.0000 0.2967 0.2971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 0.01 0.00 3 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 -0.03 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.01 0.00 6 6 0.00 0.00 0.00 0.03 0.01 0.00 0.01 -0.02 0.00 7 6 0.03 0.02 0.00 0.03 0.04 0.00 -0.02 -0.01 0.00 8 6 -0.03 -0.01 0.00 -0.04 0.00 0.00 -0.03 -0.01 0.00 9 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.02 0.03 0.00 10 6 0.01 0.03 0.00 0.00 0.01 0.00 -0.02 -0.05 0.00 11 6 -0.03 0.01 0.00 0.01 0.01 0.00 -0.05 0.01 0.00 12 6 0.03 -0.02 0.00 -0.03 0.04 0.00 0.01 -0.02 0.00 13 1 -0.06 0.22 -0.17 0.07 -0.24 0.19 0.06 -0.19 0.16 14 1 -0.06 0.22 0.17 0.07 -0.24 -0.19 0.06 -0.19 -0.16 15 1 0.22 0.06 0.17 0.23 0.05 0.18 0.21 0.06 0.17 16 1 0.22 0.06 -0.17 0.23 0.05 -0.18 0.21 0.06 -0.17 17 1 -0.16 -0.16 0.17 -0.20 -0.22 0.23 0.09 0.08 -0.09 18 1 -0.16 -0.16 -0.17 -0.20 -0.22 -0.23 0.09 0.08 0.09 19 1 -0.16 0.16 -0.17 0.21 -0.22 0.24 -0.05 0.07 -0.07 20 1 -0.16 0.16 0.17 0.21 -0.22 -0.24 -0.05 0.07 0.07 21 1 0.22 -0.06 0.17 -0.05 0.00 -0.04 0.31 -0.07 0.25 22 1 0.22 -0.06 -0.17 -0.05 0.00 0.04 0.31 -0.07 -0.25 23 1 -0.06 -0.22 0.17 -0.01 -0.08 0.06 0.09 0.30 -0.24 24 1 -0.06 -0.22 -0.17 -0.01 -0.08 -0.06 0.09 0.30 0.24 52 53 54 A1' E' E' Frequencies -- 1492.5901 1649.4990 1649.4990 Red. masses -- 1.3510 10.8102 10.8102 Frc consts -- 1.7733 17.3295 17.3295 IR Inten -- 0.0000 0.1929 0.1929 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.40 0.14 0.00 0.32 -0.09 0.00 2 6 0.03 -0.04 0.00 -0.06 -0.25 0.00 -0.25 0.41 0.00 3 6 -0.02 0.05 0.00 0.10 0.14 0.00 0.32 -0.40 0.00 4 6 0.02 0.05 0.00 -0.32 -0.40 0.00 -0.09 0.14 0.00 5 6 -0.03 -0.04 0.00 0.25 0.41 0.00 0.05 -0.25 0.00 6 6 -0.05 0.00 0.00 -0.32 -0.09 0.00 -0.40 0.14 0.00 7 6 -0.03 -0.04 0.00 0.03 0.01 0.00 -0.02 0.07 0.00 8 6 -0.05 0.00 0.00 -0.05 0.01 0.00 0.04 -0.06 0.00 9 6 -0.02 0.05 0.00 -0.06 0.03 0.00 -0.04 -0.02 0.00 10 6 0.02 0.05 0.00 0.04 -0.02 0.00 0.06 0.03 0.00 11 6 0.05 0.00 0.00 -0.04 -0.06 0.00 0.05 0.01 0.00 12 6 0.03 -0.04 0.00 0.02 0.07 0.00 -0.03 0.01 0.00 13 1 0.06 -0.21 0.18 0.07 -0.03 0.07 0.01 0.07 -0.05 14 1 0.06 -0.21 -0.18 0.07 -0.03 -0.07 0.01 0.07 0.05 15 1 0.21 0.05 0.18 0.08 -0.01 0.09 0.01 0.06 0.01 16 1 0.21 0.05 -0.18 0.08 -0.01 -0.09 0.01 0.06 -0.01 17 1 0.15 0.16 -0.18 -0.05 -0.06 0.08 0.04 -0.05 0.04 18 1 0.15 0.16 0.18 -0.05 -0.06 -0.08 0.04 -0.05 -0.04 19 1 -0.15 0.16 -0.18 -0.04 -0.05 0.04 0.05 -0.06 0.08 20 1 -0.15 0.16 0.18 -0.04 -0.05 -0.04 0.05 -0.06 -0.08 21 1 -0.21 0.05 -0.18 -0.01 0.06 -0.01 -0.08 -0.02 -0.09 22 1 -0.21 0.05 0.18 -0.01 0.06 0.01 -0.08 -0.02 0.09 23 1 -0.06 -0.21 0.18 -0.01 0.07 -0.05 -0.07 -0.03 0.07 24 1 -0.06 -0.21 -0.18 -0.01 0.07 0.05 -0.07 -0.03 -0.07 55 56 57 E' E' A2' Frequencies -- 3034.9972 3034.9972 3035.0479 Red. masses -- 1.0560 1.0560 1.0562 Frc consts -- 5.7309 5.7309 5.7325 IR Inten -- 49.8130 49.8147 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 8 6 -0.01 0.00 0.00 0.04 0.01 0.00 0.03 0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.04 0.00 -0.01 0.03 0.00 10 6 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 11 6 0.03 -0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 12 6 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 13 1 -0.01 0.03 0.05 0.06 -0.22 -0.34 0.04 -0.15 -0.24 14 1 -0.01 0.03 -0.05 0.06 -0.22 0.34 0.04 -0.15 0.24 15 1 0.04 0.01 -0.06 -0.21 -0.06 0.33 -0.15 -0.04 0.24 16 1 0.04 0.01 0.06 -0.21 -0.06 -0.33 -0.15 -0.04 -0.24 17 1 -0.13 -0.13 -0.27 -0.10 -0.10 -0.21 0.11 0.11 0.24 18 1 -0.13 -0.13 0.27 -0.10 -0.10 0.21 0.11 0.11 -0.24 19 1 -0.12 0.12 0.26 -0.10 0.10 0.22 0.11 -0.11 -0.24 20 1 -0.12 0.12 -0.26 -0.10 0.10 -0.22 0.11 -0.11 0.24 21 1 -0.20 0.05 0.31 0.08 -0.02 -0.13 -0.15 0.04 0.24 22 1 -0.20 0.05 -0.31 0.08 -0.02 0.13 -0.15 0.04 -0.24 23 1 0.06 0.21 0.32 -0.02 -0.07 -0.11 0.04 0.15 0.24 24 1 0.06 0.21 -0.32 -0.02 -0.07 0.11 0.04 0.15 -0.24 58 59 60 E' E' A1' Frequencies -- 3039.9223 3039.9223 3041.7459 Red. masses -- 1.0586 1.0586 1.0582 Frc consts -- 5.7639 5.7639 5.7683 IR Inten -- 134.9787 134.9800 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 8 6 -0.01 0.00 0.00 0.04 0.01 0.00 0.03 0.01 0.00 9 6 0.00 0.01 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 10 6 -0.01 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 11 6 -0.03 0.01 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 12 6 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 13 1 0.01 -0.03 -0.05 -0.06 0.22 0.34 -0.04 0.15 0.24 14 1 0.01 -0.03 0.05 -0.06 0.22 -0.34 -0.04 0.15 -0.24 15 1 0.04 0.01 -0.07 -0.21 -0.06 0.33 -0.15 -0.04 0.24 16 1 0.04 0.01 0.07 -0.21 -0.06 -0.33 -0.15 -0.04 -0.24 17 1 0.13 0.13 0.27 0.10 0.10 0.21 -0.11 -0.11 -0.24 18 1 0.13 0.13 -0.27 0.10 0.10 -0.21 -0.11 -0.11 0.24 19 1 -0.12 0.12 0.25 -0.11 0.10 0.22 0.11 -0.11 -0.24 20 1 -0.12 0.12 -0.25 -0.11 0.10 -0.22 0.11 -0.11 0.24 21 1 0.20 -0.06 -0.31 -0.08 0.02 0.13 0.15 -0.04 -0.24 22 1 0.20 -0.06 0.31 -0.08 0.02 -0.13 0.15 -0.04 0.24 23 1 0.05 0.21 0.32 -0.02 -0.07 -0.11 0.04 0.15 0.24 24 1 0.05 0.21 -0.32 -0.02 -0.07 0.11 0.04 0.15 -0.24 61 62 63 A1" E" E" Frequencies -- 3070.7719 3070.9727 3070.9727 Red. masses -- 1.1084 1.1087 1.1087 Frc consts -- 6.1582 6.1607 6.1607 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.03 8 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.06 9 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.06 10 6 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.03 11 6 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.03 12 6 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 13 1 -0.04 0.16 0.23 0.00 -0.01 -0.02 -0.06 0.23 0.33 14 1 0.04 -0.16 0.23 0.00 0.01 -0.02 0.06 -0.23 0.33 15 1 0.16 0.04 -0.23 -0.01 0.00 0.02 0.23 0.06 -0.33 16 1 -0.16 -0.04 -0.23 0.01 0.00 0.02 -0.23 -0.06 -0.33 17 1 0.12 0.12 0.23 -0.14 -0.14 -0.28 -0.09 -0.09 -0.18 18 1 -0.12 -0.12 0.23 0.14 0.14 -0.28 0.09 0.09 -0.18 19 1 0.12 -0.12 -0.23 -0.14 0.14 0.28 -0.09 0.09 0.18 20 1 -0.12 0.12 -0.23 0.14 -0.14 0.28 0.09 -0.09 0.18 21 1 -0.16 0.04 0.23 -0.20 0.05 0.29 0.11 -0.03 -0.15 22 1 0.16 -0.04 0.23 0.20 -0.05 0.29 -0.11 0.03 -0.15 23 1 -0.04 -0.16 -0.23 -0.06 -0.20 -0.29 0.03 0.10 0.15 24 1 0.04 0.16 -0.23 0.06 0.20 -0.29 -0.03 -0.10 0.15 64 65 66 E" E" A2" Frequencies -- 3086.3514 3086.3514 3086.7736 Red. masses -- 1.1068 1.1068 1.1068 Frc consts -- 6.2117 6.2117 6.2137 IR Inten -- 0.0000 0.0000 129.9296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.04 11 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.04 12 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.04 13 1 0.00 0.01 0.02 0.06 -0.23 -0.33 0.04 -0.16 -0.23 14 1 0.00 -0.01 0.02 -0.06 0.23 -0.33 -0.04 0.16 -0.23 15 1 -0.01 0.00 0.02 0.23 0.07 -0.33 0.16 0.05 -0.23 16 1 0.01 0.00 0.02 -0.23 -0.07 -0.33 -0.16 -0.05 -0.23 17 1 0.14 0.14 0.27 0.09 0.09 0.18 -0.12 -0.12 -0.23 18 1 -0.14 -0.14 0.27 -0.09 -0.09 0.18 0.12 0.12 -0.23 19 1 -0.14 0.14 0.27 -0.10 0.09 0.18 0.12 -0.12 -0.23 20 1 0.14 -0.14 0.27 0.10 -0.09 0.18 -0.12 0.12 -0.23 21 1 0.21 -0.06 -0.29 -0.10 0.03 0.15 0.16 -0.05 -0.23 22 1 -0.21 0.06 -0.29 0.10 -0.03 0.15 -0.16 0.05 -0.23 23 1 -0.05 -0.21 -0.29 0.03 0.10 0.15 -0.04 -0.16 -0.23 24 1 0.05 0.21 -0.29 -0.03 -0.10 0.15 0.04 0.16 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 156.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1570.643641570.643643073.20785 X 0.97014 -0.24254 0.00000 Y 0.24254 0.97014 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05515 0.05515 0.02818 Rotational constants (GHZ): 1.14905 1.14905 0.58725 Zero-point vibrational energy 529121.8 (Joules/Mol) 126.46314 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 167.49 216.39 216.39 270.71 419.59 (Kelvin) 419.59 427.51 427.51 737.37 737.37 751.10 751.10 804.54 893.00 1006.42 1098.79 1131.24 1131.24 1228.37 1261.36 1261.36 1290.51 1355.07 1355.07 1490.56 1490.56 1496.13 1547.26 1574.88 1574.88 1575.75 1575.75 1693.94 1698.05 1700.78 1700.78 1701.15 1736.86 1736.86 1776.53 1791.27 1791.27 1841.48 2025.66 2025.66 2079.68 2107.92 2107.92 2108.30 2136.47 2136.47 2147.50 2373.26 2373.26 4366.68 4366.68 4366.75 4373.76 4373.76 4376.39 4418.15 4418.44 4418.44 4440.57 4440.57 4441.17 Zero-point correction= 0.201532 (Hartree/Particle) Thermal correction to Energy= 0.210979 Thermal correction to Enthalpy= 0.211923 Thermal correction to Gibbs Free Energy= 0.168776 Sum of electronic and zero-point Energies= -464.300201 Sum of electronic and thermal Energies= -464.290754 Sum of electronic and thermal Enthalpies= -464.289810 Sum of electronic and thermal Free Energies= -464.332957 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 132.391 38.680 90.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.045 Rotational 0.889 2.981 26.846 Vibrational 130.614 32.718 22.919 Vibration 1 0.608 1.936 3.159 Vibration 2 0.618 1.902 2.667 Vibration 3 0.618 1.902 2.667 Vibration 4 0.633 1.856 2.246 Vibration 5 0.687 1.689 1.464 Vibration 6 0.687 1.689 1.464 Vibration 7 0.691 1.679 1.433 Vibration 8 0.691 1.679 1.433 Vibration 9 0.868 1.222 0.628 Vibration 10 0.868 1.222 0.628 Vibration 11 0.877 1.201 0.605 Vibration 12 0.877 1.201 0.605 Vibration 13 0.915 1.120 0.525 Vibration 14 0.981 0.988 0.415 Q Log10(Q) Ln(Q) Total Bot 0.233737D-77 -77.631273 -178.752612 Total V=0 0.116613D+16 15.066747 34.692467 Vib (Bot) 0.185620D-90 -90.731376 -208.916714 Vib (Bot) 1 0.175696D+01 0.244762 0.563584 Vib (Bot) 2 0.134803D+01 0.129700 0.298646 Vib (Bot) 3 0.134803D+01 0.129700 0.298646 Vib (Bot) 4 0.106443D+01 0.027116 0.062436 Vib (Bot) 5 0.655155D+00 -0.183656 -0.422884 Vib (Bot) 6 0.655155D+00 -0.183656 -0.422884 Vib (Bot) 7 0.641069D+00 -0.193095 -0.444618 Vib (Bot) 8 0.641069D+00 -0.193095 -0.444618 Vib (Bot) 9 0.317117D+00 -0.498780 -1.148483 Vib (Bot) 10 0.317117D+00 -0.498780 -1.148483 Vib (Bot) 11 0.308618D+00 -0.510578 -1.175650 Vib (Bot) 12 0.308618D+00 -0.510578 -1.175650 Vib (Bot) 13 0.278164D+00 -0.555698 -1.279543 Vib (Bot) 14 0.235453D+00 -0.628096 -1.446244 Vib (V=0) 0.926071D+02 1.966644 4.528366 Vib (V=0) 1 0.232672D+01 0.366744 0.844459 Vib (V=0) 2 0.193777D+01 0.287303 0.661540 Vib (V=0) 3 0.193777D+01 0.287303 0.661540 Vib (V=0) 4 0.167601D+01 0.224277 0.516417 Vib (V=0) 5 0.132415D+01 0.121938 0.280773 Vib (V=0) 6 0.132415D+01 0.121938 0.280773 Vib (V=0) 7 0.131300D+01 0.118265 0.272315 Vib (V=0) 8 0.131300D+01 0.118265 0.272315 Vib (V=0) 9 0.109208D+01 0.038256 0.088088 Vib (V=0) 10 0.109208D+01 0.038256 0.088088 Vib (V=0) 11 0.108758D+01 0.036460 0.083951 Vib (V=0) 12 0.108758D+01 0.036460 0.083951 Vib (V=0) 13 0.107217D+01 0.030263 0.069682 Vib (V=0) 14 0.105266D+01 0.022290 0.051325 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.766539D+08 7.884534 18.154811 Rotational 0.164274D+06 5.215569 12.009291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065123 0.000000000 -0.000026035 2 6 -0.000065123 0.000000000 0.000026035 3 6 0.000010015 0.000000000 0.000069416 4 6 0.000055108 0.000000000 0.000043381 5 6 0.000055108 0.000000000 -0.000043381 6 6 0.000010015 0.000000000 -0.000069416 7 6 -0.000351437 0.000000000 0.000493003 8 6 -0.000251235 0.000000000 0.000550855 9 6 -0.000251235 0.000000000 -0.000550855 10 6 -0.000351437 0.000000000 -0.000493003 11 6 0.000602672 0.000000000 0.000057852 12 6 0.000602672 0.000000000 -0.000057852 13 1 0.000040661 -0.000009352 0.000054901 14 1 0.000040661 0.000009352 0.000054901 15 1 0.000040661 -0.000009352 -0.000054901 16 1 0.000040661 0.000009352 -0.000054901 17 1 0.000027215 0.000009352 -0.000062664 18 1 0.000027215 -0.000009352 -0.000062664 19 1 -0.000067876 0.000009352 -0.000007763 20 1 -0.000067876 -0.000009352 -0.000007763 21 1 -0.000067876 0.000009352 0.000007763 22 1 -0.000067876 -0.000009352 0.000007763 23 1 0.000027215 -0.000009352 0.000062664 24 1 0.000027215 0.000009352 0.000062664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602672 RMS 0.000178183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000388296 RMS 0.000079220 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00290 0.00360 0.00360 0.00409 0.00417 Eigenvalues --- 0.00417 0.00931 0.01363 0.01363 0.02759 Eigenvalues --- 0.02759 0.02877 0.04013 0.04110 0.04119 Eigenvalues --- 0.04119 0.04344 0.04344 0.04628 0.04628 Eigenvalues --- 0.04674 0.05427 0.05427 0.05438 0.05486 Eigenvalues --- 0.05522 0.05522 0.07021 0.07021 0.07036 Eigenvalues --- 0.07324 0.07341 0.07341 0.14099 0.14262 Eigenvalues --- 0.14262 0.17742 0.17850 0.17850 0.18811 Eigenvalues --- 0.19439 0.19439 0.24889 0.26644 0.26644 Eigenvalues --- 0.26829 0.27089 0.27089 0.27381 0.32654 Eigenvalues --- 0.32654 0.32668 0.32858 0.32859 0.32859 Eigenvalues --- 0.33484 0.33484 0.33661 0.33709 0.33709 Eigenvalues --- 0.33879 0.33979 0.33979 0.44812 0.44812 Eigenvalues --- 0.473951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 44.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033684 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66073 0.00021 0.00000 0.00023 0.00023 2.66096 R2 2.61390 0.00027 0.00000 0.00060 0.00060 2.61450 R3 2.87775 0.00017 0.00000 0.00060 0.00060 2.87835 R4 2.61390 0.00027 0.00000 0.00060 0.00060 2.61450 R5 2.87775 0.00017 0.00000 0.00060 0.00060 2.87835 R6 2.66073 0.00021 0.00000 0.00023 0.00023 2.66096 R7 2.87775 0.00017 0.00000 0.00060 0.00060 2.87835 R8 2.61390 0.00027 0.00000 0.00060 0.00060 2.61450 R9 2.87775 0.00017 0.00000 0.00060 0.00060 2.87835 R10 2.66073 0.00021 0.00000 0.00023 0.00023 2.66096 R11 2.87775 0.00017 0.00000 0.00060 0.00060 2.87835 R12 2.87775 0.00017 0.00000 0.00060 0.00060 2.87835 R13 2.98765 0.00039 0.00000 0.00214 0.00214 2.98979 R14 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 R15 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 R16 2.98765 0.00039 0.00000 0.00214 0.00214 2.98979 R17 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 R18 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 R19 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 R20 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 R21 2.98765 0.00039 0.00000 0.00214 0.00214 2.98979 R22 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 R23 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 R24 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 R25 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 R26 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 R27 2.06631 -0.00005 0.00000 -0.00022 -0.00022 2.06610 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 1.62763 0.00003 0.00000 0.00032 0.00032 1.62795 A3 2.56116 -0.00003 0.00000 -0.00032 -0.00032 2.56084 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.62763 0.00003 0.00000 0.00032 0.00032 1.62795 A6 2.56116 -0.00003 0.00000 -0.00032 -0.00032 2.56084 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.56116 -0.00003 0.00000 -0.00032 -0.00032 2.56084 A9 1.62763 0.00003 0.00000 0.00032 0.00032 1.62795 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 1.62763 0.00003 0.00000 0.00032 0.00032 1.62795 A12 2.56116 -0.00003 0.00000 -0.00032 -0.00032 2.56084 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.56116 -0.00003 0.00000 -0.00032 -0.00032 2.56084 A15 1.62763 0.00003 0.00000 0.00032 0.00032 1.62795 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.56116 -0.00003 0.00000 -0.00032 -0.00032 2.56084 A18 1.62763 0.00003 0.00000 0.00032 0.00032 1.62795 A19 1.51396 -0.00003 0.00000 -0.00032 -0.00032 1.51364 A20 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A21 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A22 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A23 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A24 1.89487 0.00003 0.00000 0.00098 0.00098 1.89585 A25 1.51396 -0.00003 0.00000 -0.00032 -0.00032 1.51364 A26 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A27 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A28 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A29 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A30 1.89487 0.00003 0.00000 0.00098 0.00098 1.89585 A31 1.51396 -0.00003 0.00000 -0.00032 -0.00032 1.51364 A32 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A33 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A34 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A35 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A36 1.89487 0.00003 0.00000 0.00098 0.00098 1.89585 A37 1.51396 -0.00003 0.00000 -0.00032 -0.00032 1.51364 A38 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A39 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A40 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A41 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A42 1.89487 0.00003 0.00000 0.00098 0.00098 1.89585 A43 1.51396 -0.00003 0.00000 -0.00032 -0.00032 1.51364 A44 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A45 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A46 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A47 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A48 1.89487 0.00003 0.00000 0.00098 0.00098 1.89585 A49 1.51396 -0.00003 0.00000 -0.00032 -0.00032 1.51364 A50 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A51 2.01812 0.00000 0.00000 -0.00007 -0.00007 2.01805 A52 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A53 1.99979 -0.00001 0.00000 -0.00043 -0.00043 1.99936 A54 1.89487 0.00003 0.00000 0.00098 0.00098 1.89585 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 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.02062 -0.00002 0.00000 -0.00066 -0.00066 2.01996 D11 -2.02062 0.00002 0.00000 0.00066 0.00066 -2.01996 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.12098 -0.00002 0.00000 -0.00066 -0.00066 -1.12163 D14 1.12098 0.00002 0.00000 0.00066 0.00066 1.12163 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.02062 0.00002 0.00000 0.00066 0.00066 -2.01996 D21 2.02062 -0.00002 0.00000 -0.00066 -0.00066 2.01996 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 1.12098 0.00002 0.00000 0.00066 0.00066 1.12163 D24 -1.12098 -0.00002 0.00000 -0.00066 -0.00066 -1.12163 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.12098 0.00002 0.00000 0.00066 0.00066 1.12163 D31 -1.12098 -0.00002 0.00000 -0.00066 -0.00066 -1.12163 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.02062 0.00002 0.00000 0.00066 0.00066 -2.01996 D34 2.02062 -0.00002 0.00000 -0.00066 -0.00066 2.01996 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.02062 -0.00002 0.00000 -0.00066 -0.00066 2.01996 D41 -2.02062 0.00002 0.00000 0.00066 0.00066 -2.01996 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -1.12098 -0.00002 0.00000 -0.00066 -0.00066 -1.12163 D44 1.12098 0.00002 0.00000 0.00066 0.00066 1.12163 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 1.12098 0.00002 0.00000 0.00066 0.00066 1.12163 D51 -1.12098 -0.00002 0.00000 -0.00066 -0.00066 -1.12163 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -2.02062 0.00002 0.00000 0.00066 0.00066 -2.01996 D54 2.02062 -0.00002 0.00000 -0.00066 -0.00066 2.01996 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 1.12098 0.00002 0.00000 0.00066 0.00066 1.12163 D57 -1.12098 -0.00002 0.00000 -0.00066 -0.00066 -1.12163 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.02062 0.00002 0.00000 0.00066 0.00066 -2.01996 D60 2.02062 -0.00002 0.00000 -0.00066 -0.00066 2.01996 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.03801 0.00001 0.00000 0.00031 0.00031 -2.03770 D63 2.03801 -0.00001 0.00000 -0.00031 -0.00031 2.03770 D64 2.03801 -0.00001 0.00000 -0.00031 -0.00031 2.03770 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.20716 -0.00002 0.00000 -0.00062 -0.00062 -2.20778 D67 -2.03801 0.00001 0.00000 0.00031 0.00031 -2.03770 D68 2.20716 0.00002 0.00000 0.00062 0.00062 2.20778 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.03801 0.00001 0.00000 0.00031 0.00031 -2.03770 D72 2.03801 -0.00001 0.00000 -0.00031 -0.00031 2.03770 D73 2.03801 -0.00001 0.00000 -0.00031 -0.00031 2.03770 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.20716 -0.00002 0.00000 -0.00062 -0.00062 -2.20778 D76 -2.03801 0.00001 0.00000 0.00031 0.00031 -2.03770 D77 2.20716 0.00002 0.00000 0.00062 0.00062 2.20778 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.03801 -0.00001 0.00000 -0.00031 -0.00031 2.03770 D81 -2.03801 0.00001 0.00000 0.00031 0.00031 -2.03770 D82 2.03801 -0.00001 0.00000 -0.00031 -0.00031 2.03770 D83 -2.20716 -0.00002 0.00000 -0.00062 -0.00062 -2.20778 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 -2.03801 0.00001 0.00000 0.00031 0.00031 -2.03770 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 2.20716 0.00002 0.00000 0.00062 0.00062 2.20778 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-2.372532D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.3832 -DE/DX = 0.0003 ! ! R3 R(1,9) 1.5228 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3832 -DE/DX = 0.0003 ! ! R5 R(2,8) 1.5228 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.408 -DE/DX = 0.0002 ! ! R7 R(3,7) 1.5228 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3832 -DE/DX = 0.0003 ! ! R9 R(4,12) 1.5228 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.408 -DE/DX = 0.0002 ! ! R11 R(5,11) 1.5228 -DE/DX = 0.0002 ! ! R12 R(6,10) 1.5228 -DE/DX = 0.0002 ! ! R13 R(7,12) 1.581 -DE/DX = 0.0004 ! ! R14 R(7,17) 1.0934 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0934 -DE/DX = 0.0 ! ! R16 R(8,9) 1.581 -DE/DX = 0.0004 ! ! R17 R(8,15) 1.0934 -DE/DX = 0.0 ! ! R18 R(8,16) 1.0934 -DE/DX = 0.0 ! ! R19 R(9,13) 1.0934 -DE/DX = 0.0 ! ! R20 R(9,14) 1.0934 -DE/DX = 0.0 ! ! R21 R(10,11) 1.581 -DE/DX = 0.0004 ! ! R22 R(10,23) 1.0934 -DE/DX = 0.0 ! ! R23 R(10,24) 1.0934 -DE/DX = 0.0 ! ! R24 R(11,21) 1.0934 -DE/DX = 0.0 ! ! R25 R(11,22) 1.0934 -DE/DX = 0.0 ! ! R26 R(12,19) 1.0934 -DE/DX = 0.0 ! ! R27 R(12,20) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,9) 93.2562 -DE/DX = 0.0 ! ! A3 A(6,1,9) 146.7438 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,8) 93.2562 -DE/DX = 0.0 ! ! A6 A(3,2,8) 146.7438 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,7) 146.7438 -DE/DX = 0.0 ! ! A9 A(4,3,7) 93.2562 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,12) 93.2562 -DE/DX = 0.0 ! ! A12 A(5,4,12) 146.7438 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,11) 146.7438 -DE/DX = 0.0 ! ! A15 A(6,5,11) 93.2562 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,10) 146.7438 -DE/DX = 0.0 ! ! A18 A(5,6,10) 93.2562 -DE/DX = 0.0 ! ! A19 A(3,7,12) 86.7438 -DE/DX = 0.0 ! ! A20 A(3,7,17) 115.6298 -DE/DX = 0.0 ! ! A21 A(3,7,18) 115.6298 -DE/DX = 0.0 ! ! A22 A(12,7,17) 114.5798 -DE/DX = 0.0 ! ! A23 A(12,7,18) 114.5798 -DE/DX = 0.0 ! ! A24 A(17,7,18) 108.568 -DE/DX = 0.0 ! ! A25 A(2,8,9) 86.7438 -DE/DX = 0.0 ! ! A26 A(2,8,15) 115.6298 -DE/DX = 0.0 ! ! A27 A(2,8,16) 115.6298 -DE/DX = 0.0 ! ! A28 A(9,8,15) 114.5798 -DE/DX = 0.0 ! ! A29 A(9,8,16) 114.5798 -DE/DX = 0.0 ! ! A30 A(15,8,16) 108.568 -DE/DX = 0.0 ! ! A31 A(1,9,8) 86.7438 -DE/DX = 0.0 ! ! A32 A(1,9,13) 115.6298 -DE/DX = 0.0 ! ! A33 A(1,9,14) 115.6298 -DE/DX = 0.0 ! ! A34 A(8,9,13) 114.5798 -DE/DX = 0.0 ! ! A35 A(8,9,14) 114.5798 -DE/DX = 0.0 ! ! A36 A(13,9,14) 108.568 -DE/DX = 0.0 ! ! A37 A(6,10,11) 86.7438 -DE/DX = 0.0 ! ! A38 A(6,10,23) 115.6298 -DE/DX = 0.0 ! ! A39 A(6,10,24) 115.6298 -DE/DX = 0.0 ! ! A40 A(11,10,23) 114.5798 -DE/DX = 0.0 ! ! A41 A(11,10,24) 114.5798 -DE/DX = 0.0 ! ! A42 A(23,10,24) 108.568 -DE/DX = 0.0 ! ! A43 A(5,11,10) 86.7438 -DE/DX = 0.0 ! ! A44 A(5,11,21) 115.6298 -DE/DX = 0.0 ! ! A45 A(5,11,22) 115.6298 -DE/DX = 0.0 ! ! A46 A(10,11,21) 114.5798 -DE/DX = 0.0 ! ! A47 A(10,11,22) 114.5798 -DE/DX = 0.0 ! ! A48 A(21,11,22) 108.568 -DE/DX = 0.0 ! ! A49 A(4,12,7) 86.7438 -DE/DX = 0.0 ! ! A50 A(4,12,19) 115.6298 -DE/DX = 0.0 ! ! A51 A(4,12,20) 115.6298 -DE/DX = 0.0 ! ! A52 A(7,12,19) 114.5798 -DE/DX = 0.0 ! ! A53 A(7,12,20) 114.5798 -DE/DX = 0.0 ! ! A54 A(19,12,20) 108.568 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,9,8) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,13) 115.7729 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) -115.7729 -DE/DX = 0.0 ! ! D12 D(6,1,9,8) 180.0 -DE/DX = 0.0 ! ! D13 D(6,1,9,13) -64.2271 -DE/DX = 0.0 ! ! D14 D(6,1,9,14) 64.2271 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D18 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,8,9) 0.0 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -115.7729 -DE/DX = 0.0 ! ! D21 D(1,2,8,16) 115.7729 -DE/DX = 0.0 ! ! D22 D(3,2,8,9) 180.0 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 64.2271 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) -64.2271 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,12) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,7,12) 180.0 -DE/DX = 0.0 ! ! D30 D(2,3,7,17) 64.2271 -DE/DX = 0.0 ! ! D31 D(2,3,7,18) -64.2271 -DE/DX = 0.0 ! ! D32 D(4,3,7,12) 0.0 -DE/DX = 0.0 ! ! D33 D(4,3,7,17) -115.7729 -DE/DX = 0.0 ! ! D34 D(4,3,7,18) 115.7729 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D37 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D38 D(12,4,5,11) 0.0 -DE/DX = 0.0 ! ! D39 D(3,4,12,7) 0.0 -DE/DX = 0.0 ! ! D40 D(3,4,12,19) 115.7729 -DE/DX = 0.0 ! ! D41 D(3,4,12,20) -115.7729 -DE/DX = 0.0 ! ! D42 D(5,4,12,7) 180.0 -DE/DX = 0.0 ! ! D43 D(5,4,12,19) -64.2271 -DE/DX = 0.0 ! ! D44 D(5,4,12,20) 64.2271 -DE/DX = 0.0 ! ! D45 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D46 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D48 D(11,5,6,10) 0.0 -DE/DX = 0.0 ! ! D49 D(4,5,11,10) 180.0 -DE/DX = 0.0 ! ! D50 D(4,5,11,21) 64.2271 -DE/DX = 0.0 ! ! D51 D(4,5,11,22) -64.2271 -DE/DX = 0.0 ! ! D52 D(6,5,11,10) 0.0 -DE/DX = 0.0 ! ! D53 D(6,5,11,21) -115.7729 -DE/DX = 0.0 ! ! D54 D(6,5,11,22) 115.7729 -DE/DX = 0.0 ! ! D55 D(1,6,10,11) 180.0 -DE/DX = 0.0 ! ! D56 D(1,6,10,23) 64.2271 -DE/DX = 0.0 ! ! D57 D(1,6,10,24) -64.2271 -DE/DX = 0.0 ! ! D58 D(5,6,10,11) 0.0 -DE/DX = 0.0 ! ! D59 D(5,6,10,23) -115.7729 -DE/DX = 0.0 ! ! D60 D(5,6,10,24) 115.7729 -DE/DX = 0.0 ! ! D61 D(3,7,12,4) 0.0 -DE/DX = 0.0 ! ! D62 D(3,7,12,19) -116.7695 -DE/DX = 0.0 ! ! D63 D(3,7,12,20) 116.7695 -DE/DX = 0.0 ! ! D64 D(17,7,12,4) 116.7695 -DE/DX = 0.0 ! ! D65 D(17,7,12,19) 0.0 -DE/DX = 0.0 ! ! D66 D(17,7,12,20) -126.461 -DE/DX = 0.0 ! ! D67 D(18,7,12,4) -116.7695 -DE/DX = 0.0 ! ! D68 D(18,7,12,19) 126.461 -DE/DX = 0.0 ! ! D69 D(18,7,12,20) 0.0 -DE/DX = 0.0 ! ! D70 D(2,8,9,1) 0.0 -DE/DX = 0.0 ! ! D71 D(2,8,9,13) -116.7695 -DE/DX = 0.0 ! ! D72 D(2,8,9,14) 116.7695 -DE/DX = 0.0 ! ! D73 D(15,8,9,1) 116.7695 -DE/DX = 0.0 ! ! D74 D(15,8,9,13) 0.0 -DE/DX = 0.0 ! ! D75 D(15,8,9,14) -126.461 -DE/DX = 0.0 ! ! D76 D(16,8,9,1) -116.7695 -DE/DX = 0.0 ! ! D77 D(16,8,9,13) 126.461 -DE/DX = 0.0 ! ! D78 D(16,8,9,14) 0.0 -DE/DX = 0.0 ! ! D79 D(6,10,11,5) 0.0 -DE/DX = 0.0 ! ! D80 D(6,10,11,21) 116.7695 -DE/DX = 0.0 ! ! D81 D(6,10,11,22) -116.7695 -DE/DX = 0.0 ! ! D82 D(23,10,11,5) 116.7695 -DE/DX = 0.0 ! ! D83 D(23,10,11,21) -126.461 -DE/DX = 0.0 ! ! D84 D(23,10,11,22) 0.0 -DE/DX = 0.0 ! ! D85 D(24,10,11,5) -116.7695 -DE/DX = 0.0 ! ! D86 D(24,10,11,21) 0.0 -DE/DX = 0.0 ! ! 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THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 2 hours 8 minutes 41.6 seconds. File lengths (MBytes): RWF= 145 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 7 17:17:15 2005.